Gaussian 16 GINC-DEPAZ04 APULGAR Optimization pyriminobac_methyl_Z CONF44 octanol EM64L-G16RevC.01 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 95 95 686 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H19N3O6)] C1[X(C17H19N3O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 342.19839999999976 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1781,-.3135,1.2366;-1.6621,1.7111,1.6805;-.482,1.6524,-.2189;-4.7361,1.157,-.5943;5.1176,1.3486,-.1872;2.6781,-1.524,-2.9001;-3.5429,.5698,-.3233;3.1196,.5138,.5433;1.8774,-.9377,-.8432;-2.3451,-1.107,.743;-1.1454,-.3883,.8145;.0401,-1.0645,1.0562;-2.3083,-2.4886,.908;-3.6302,-.4438,.443;.0751,-2.438,1.2209;-1.1106,-3.1468,1.1398;-1.074,1.0977,.6711;-4.9022,-.9926,1.0065;2.0919,-.2521,.2535;4.0513,.596,-.3972;2.8227,-.8507,-1.7719;3.9636,-.0796,-1.6084;-1.6874,3.1384,1.6546;-4.5441,2.2781,-1.4361;5.2177,2.0735,1.0342;1.5116,-2.3227,-3.0745;-3.2222,-3.0641,.843;1.0123,-2.9396,1.4236;-1.1024,-4.2217,1.2603;-5.4085,-1.6342,.2815;-5.596,-.196,1.2721;-4.7136,-1.5836,1.9;4.7297,-.0097,-2.3673;-2.2223,3.4432,2.5498;-2.2157,3.5106,.7759;-.6809,3.5566,1.677;-3.8976,3.0278,-.9729;-4.1227,1.9916,-2.4026;-5.5299,2.7124,-1.5944;4.3956,2.7797,1.1541;6.1536,2.6234,.973;5.2487,1.4098,1.8987;1.6089,-2.7732,-4.0592;1.446,-3.1123,-2.325;.6015,-1.7233,-3.0425; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3967512/Gau-18480.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3967512/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_be #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 pyriminobac_methyl_Z CONF44 octanol 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 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 -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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3753 1.3436 1.3195 1.4278 1.2042 1.3572 1.415 1.322 1.4239 1.3218 1.4245 1.2736 1.3141 1.3264 1.3111 1.328 1.4003 1.392 1.477 1.386 1.4947 1.3837 1.3861 1.082 1.4956 1.3838 1.0822 1.0817 1.0925 1.0892 1.0877 1.3897 1.3867 1.0805 1.0865 1.0907 1.0901 1.0929 1.0926 1.0888 1.0904 1.0872 1.0903 1.0872 1.0906 1.0903 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 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.4526 117.3017 110.0159 118.8705 118.6656 113.8401 115.4055 115.7405 118.7303 121.6948 119.5252 119.4261 123.1094 117.4509 117.655 120.3634 121.7787 120.9298 119.8986 119.1669 114.8297 125.2435 119.914 118.6732 120.2871 121.0334 120.4586 119.8021 119.7392 124.7764 111.5607 123.5272 111.0742 111.4222 111.186 107.224 107.8375 107.9154 113.4004 118.4864 128.1123 119.2859 117.7819 122.9321 119.0543 118.2854 122.6603 115.1473 122.4066 122.446 105.918 111.3674 111.5149 109.2448 109.263 109.4421 111.8159 111.7676 106.2414 109.0604 108.878 108.9755 111.7767 105.6474 111.8531 109.128 109.1787 109.1513 105.6568 111.7799 111.8287 109.1407 109.2097 109.1249 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 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 D76 D77 D78 D79 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 33 -105.3057 79.7777 178.9863 -1.3325 5.264 -178.8559 179.043 60.382 -62.1944 179.3455 -60.083 62.5058 -178.7429 -1.4083 178.687 -60.4424 -179.0194 62.3344 -0.1816 179.7628 179.9292 -61.4711 61.2202 179.5001 0.8116 179.5778 -0.0661 179.8436 -0.2569 -179.2102 0.4181 179.4819 -0.4599 -0.4855 -179.1094 -177.9079 3.4682 0.0446 -179.1657 177.5241 -1.6861 31.6893 -149.5465 -145.7131 33.0512 -174.3821 0.4581 4.319 179.1592 66.9514 -117.1079 -111.698 64.2428 174.7275 -4.368 0.0248 -179.0707 0.4433 -179.6867 179.6593 -0.4707 81.882 -37.5949 -158.0234 -96.7448 143.7784 23.3498 -0.4749 179.6551 178.6136 -1.2564 -179.9008 0.1509 0.1983 -179.7501 -179.7607 0.1876 0.1815 -179.8702 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 712 A 686 A 1088 712 2422.8252988230 45 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= 686 RedAO= T EigKep= 1.39D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.87D-07 NBFU= 683 Berny optimization. local minimum Step number 19 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00534 0.00714 0.01070 0.01325 0.01378 0.01406 0.01446 0.01587 0.01822 0.01906 0.02010 0.02201 0.02235 0.02245 0.02272 0.02291 0.02304 0.02314 0.02325 0.02449 0.02486 0.02533 0.02634 0.02701 0.02744 0.02786 0.02921 0.03506 0.03961 0.05322 0.07058 0.07460 0.07670 0.10168 0.10175 0.10225 0.10260 0.10749 0.10767 0.10773 0.10774 0.14289 0.15668 0.15865 0.15989 0.15992 0.15993 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16009 0.16015 0.16029 0.16051 0.16089 0.16152 0.16173 0.22133 0.22679 0.23181 0.23600 0.23996 0.24696 0.24917 0.24971 0.24974 0.24997 0.25001 0.25005 0.25033 0.25069 0.25136 0.25267 0.25547 0.25913 0.26190 0.29580 0.30875 0.32747 0.33735 0.34483 0.34513 0.34551 0.34685 0.34748 0.34754 0.34770 0.34784 0.34808 0.34846 0.34960 0.35028 0.35135 0.35183 0.35317 0.35415 0.35736 0.35814 0.35825 0.35937 0.37713 0.39978 0.41668 0.41872 0.42284 0.43970 0.44712 0.45416 0.46564 0.46916 0.47859 0.48475 0.49116 0.49756 0.50918 0.56487 0.57495 0.60304 0.60525 0.61486 0.62475 0.63083 0.63556 0.79283 1.03097 -2.76033884e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D76 D77 D78 D79 2.63830 2.57539 2.52747 2.73610 2.29108 2.64083 2.70926 2.53328 2.72941 2.53228 2.73126 2.42542 2.50402 2.52685 2.49713 2.52954 2.66215 2.64505 2.80649 2.63502 2.83238 2.62126 2.63023 2.04740 2.83739 2.62944 2.04668 2.04799 2.06753 2.06755 2.05723 2.63366 2.62804 2.04106 2.05586 2.06264 2.06146 2.06716 2.06706 2.06114 2.06239 2.05740 2.06244 2.05728 2.06248 2.06202 2.07184 2.03032 1.90959 2.06890 2.06392 1.96000 2.00581 2.01259 2.07714 2.11767 2.08776 2.07758 2.13643 2.06898 2.07304 2.07805 2.12724 2.10906 2.08700 2.08696 2.00937 2.16041 2.11339 2.07553 2.08258 2.12505 2.09963 2.09270 2.09086 2.16482 1.94609 2.17143 1.93094 1.90673 1.94974 1.86734 1.90834 1.89863 1.97658 2.06483 2.24177 2.08285 2.05093 2.14940 2.07869 2.06051 2.14399 2.01270 2.13413 2.13634 1.83778 1.91782 1.92603 1.92929 1.93002 1.92145 1.93329 1.93316 1.84057 1.91844 1.91892 1.91818 1.93257 1.83034 1.93266 1.92424 1.91858 1.92398 1.83014 1.93243 1.93207 1.92414 1.92569 1.91793 -1.67913 1.56619 3.09291 -0.05116 0.10917 -3.07475 3.11902 1.04102 -1.08105 -3.13020 -1.05746 1.07600 -3.13280 -0.00878 3.13114 -1.05952 -3.13484 1.07329 0.02596 -3.11592 3.12007 -1.08809 1.04339 -3.11603 0.02097 -3.13249 0.01188 3.13964 -0.00019 3.12694 -0.01755 -3.13016 0.01174 0.01859 -3.10197 -3.08519 0.07743 -0.00965 -3.13202 3.09480 -0.02758 0.70708 -2.43005 -2.39647 0.74958 -3.05655 -0.02175 0.06483 3.09963 1.04840 -2.13571 -2.07226 1.02682 3.04964 -0.08439 0.01514 -3.11889 0.00308 -3.13731 3.12546 -0.01494 1.07292 -0.97837 -3.07987 -2.07353 2.15836 0.05686 -0.00555 3.13484 3.12829 -0.01450 3.13944 -0.00740 -0.00389 3.13246 3.13964 0.00330 -0.00225 -3.13860 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 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-0.00015 -0.00011 0.00008 0.00008 0.00008 -0.00011 -0.00003 -0.00006 0.00005 -0.00001 -0.00004 0.00009 -0.00003 0.00002 -0.00001 -0.00002 -0.00005 -0.00006 -0.00009 0.00000 -0.00000 0.00004 0.00003 0.00004 -0.00004 0.00000 -0.00008 0.00001 0.00002 0.00004 0.00005 -0.00002 0.00001 -0.00005 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00013 0.00010 0.00010 0.00022 0.00018 0.00018 -0.00001 0.00000 -0.00001 -0.00000 -0.00003 -0.00001 -0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00001 2.63830 2.57540 2.52747 2.73609 2.29109 2.64084 2.70925 2.53329 2.72940 2.53229 2.73125 2.42543 2.50402 2.52685 2.49713 2.52954 2.66214 2.64505 2.80649 2.63503 2.83237 2.62126 2.63023 2.04740 2.83739 2.62945 2.04668 2.04799 2.06753 2.06755 2.05723 2.63365 2.62803 2.04106 2.05586 2.06264 2.06147 2.06716 2.06706 2.06114 2.06239 2.05740 2.06244 2.05728 2.06249 2.06202 2.07184 2.03033 1.90960 2.06890 2.06392 1.96001 2.00580 2.01259 2.07713 2.11768 2.08776 2.07759 2.13645 2.06896 2.07301 2.07808 2.12724 2.10907 2.08699 2.08697 2.00938 2.16044 2.11336 2.07553 2.08258 2.12505 2.09962 2.09270 2.09086 2.16483 1.94611 2.17142 1.93093 1.90675 1.94972 1.86737 1.90833 1.89864 1.97658 2.06483 2.24178 2.08285 2.05093 2.14941 2.07869 2.06051 2.14399 2.01270 2.13413 2.13634 1.83779 1.91783 1.92603 1.92929 1.93002 1.92144 1.93330 1.93316 1.84058 1.91843 1.91892 1.91818 1.93257 1.83034 1.93267 1.92424 1.91857 1.92397 1.83015 1.93244 1.93208 1.92414 1.92569 1.91792 -1.67908 1.56624 3.09289 -0.05128 0.10912 -3.07477 3.11895 1.04094 -1.08112 -3.13019 -1.05765 1.07581 -3.13299 -0.00875 3.13120 -1.05956 -3.13488 1.07324 0.02582 -3.11603 3.12015 -1.08801 1.04347 -3.11614 0.02093 -3.13255 0.01194 3.13963 -0.00023 3.12704 -0.01758 -3.13013 0.01172 0.01857 -3.10202 -3.08525 0.07734 -0.00964 -3.13202 3.09484 -0.02754 0.70712 -2.43009 -2.39647 0.74950 -3.05654 -0.02173 0.06487 3.09968 1.04838 -2.13570 -2.07231 1.02680 3.04964 -0.08439 0.01513 -3.11890 0.00309 -3.13731 3.12548 -0.01493 1.07306 -0.97827 -3.07977 -2.07331 2.15855 0.05705 -0.00556 3.13485 3.12827 -0.01450 3.13941 -0.00741 -0.00389 3.13247 3.13963 0.00327 -0.00223 -3.13858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000592 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.066007e-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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3961 1.3628 1.3375 1.4479 1.2124 1.3975 1.4337 1.3406 1.4443 1.34 1.4453 1.2835 1.3251 1.3372 1.3214 1.3386 1.4088 1.3997 1.4851 1.3944 1.4988 1.3871 1.3919 1.0834 1.5015 1.3914 1.0831 1.0838 1.0941 1.0941 1.0886 1.3937 1.3907 1.0801 1.0879 1.0915 1.0909 1.0939 1.0938 1.0907 1.0914 1.0887 1.0914 1.0887 1.0914 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.7075 116.3289 109.4112 118.5395 118.2541 112.2995 114.9242 115.313 119.0111 121.3337 119.62 119.0368 122.4086 118.544 118.7762 119.0636 121.8819 120.8405 119.5762 119.5742 115.1284 123.7826 121.0884 118.9191 119.3229 121.7565 120.2997 119.9027 119.7976 124.0352 111.5029 124.4139 110.6346 109.2477 111.7119 106.9906 109.34 108.7838 113.2497 118.3059 128.4441 119.3387 117.5096 123.1516 119.1002 118.0583 122.8415 115.3193 122.2766 122.4034 105.2972 109.8829 110.3536 110.5404 110.5821 110.0907 110.7696 110.7618 105.4569 109.9183 109.9461 109.9038 110.7283 104.8706 110.7333 110.2507 109.9265 110.2357 104.8595 110.7203 110.6995 110.2453 110.3339 109.8894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D75 D76 D77 D78 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 -96.2073 89.7363 177.2105 -2.9312 6.2547 -176.1703 178.7065 59.6459 -61.9398 -179.3471 -60.5879 61.6502 -179.4962 -0.5031 179.4013 -60.7058 -179.6131 61.4949 1.4875 -178.5291 178.7667 -62.343 59.7819 -178.5353 1.2013 -179.4782 0.681 179.8879 -0.0109 179.1607 -1.0055 -179.3449 0.6726 1.0651 -177.73 -176.7687 4.4363 -0.5528 -179.4516 177.3188 -1.5801 40.513 -139.2314 -137.3078 42.9478 -175.1274 -1.2462 3.7146 177.5958 60.0689 -122.3671 -118.7319 58.8322 174.7315 -4.8352 0.8674 -178.6994 0.1767 -179.7547 179.0756 -0.8559 61.474 -56.0564 -176.4636 -118.8044 123.6651 3.2579 -0.3182 179.6133 179.2376 -0.8309 179.8767 -0.4238 -0.2229 179.4767 179.8882 0.1891 -0.1292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0448352068 PCM SMD-Coulomb. 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1.791089 1.788691 0.000000 6.629625 3.910295 3.907598 2.089092 9.101325 7.530131 2.585575 7.620534 6.699532 4.785478 4.832173 6.119186 6.057457 3.784512 7.158433 7.123162 3.958549 4.574491 6.880565 8.160401 7.315774 8.063354 3.638163 1.093895 9.515122 7.093864 6.373029 8.139617 8.095658 4.762303 4.339785 5.586289 8.726386 4.121723 2.659235 4.396008 0.000000 7.079782 5.004428 4.663670 2.088955 9.632551 7.153833 2.593886 8.133435 6.712913 4.802361 5.145488 6.356994 5.822010 3.784025 7.161296 6.919414 4.711535 4.553840 7.212246 8.564036 7.244118 8.195354 5.126181 1.093842 10.261514 6.442255 5.958352 8.145178 7.768905 4.382246 4.652570 5.588451 8.791168 5.680817 4.256647 5.876773 1.791194 0.000000 8.058367 5.247556 5.548233 2.019550 10.802461 8.790909 3.225571 9.243213 8.093343 5.546788 5.989788 7.333678 6.625693 4.239053 8.180753 7.862273 5.407134 4.537289 8.389591 9.801631 8.736912 9.610684 5.102538 1.090708 11.254404 8.132658 6.651906 9.220118 8.720159 4.355107 4.242013 5.623895 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5.932739 4.204653 6.007873 6.175063 2.096312 4.897572 4.927546 2.662622 4.637670 4.248767 4.184765 4.949104 5.286637 4.541941 4.905551 4.639476 6.667928 3.907497 4.925820 2.701925 4.003516 6.728245 6.017623 7.263191 1.091175 5.590996 4.952033 5.532648 6.851825 7.393910 7.060970 4.513901 7.711956 6.478077 6.865638 6.017855 5.359816 7.042521 7.242244 8.135581 7.478320 1.789259 1.786667 0.000000 C17H19N3O6 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1427,-.0127,-1.5511;1.8603,2.0397,-.9189;.2589,1.5141,.5755;4.5298,.7182,1.5129;-5.1743,1.3619,.0652;-2.7601,-1.959,2.305;3.3561,.2086,.951;-3.1336,.6699,-.7705;-1.9115,-1.0291,.3692;2.3571,-.9205,-.8376;1.1494,-.1955,-.858;.0226,-.7737,-1.4412;2.396,-2.1911,-1.4235;3.569,-.3838,-.1676;.0634,-2.0317,-2.0242;1.2599,-2.7418,-2.0093;1.0348,1.1901,-.298;4.9286,-.536,-.7862;-2.1024,-.1429,-.5922;-4.091,.5777,.1584;-2.8825,-1.0948,1.2882;-4.0237,-.3016,1.2375;1.8975,3.3919,-.4026;4.2241,1.3509,2.7626;-5.2609,2.2909,-1.0373;-1.561,-2.7624,2.3796;3.3176,-2.7604,-1.4052;-.8316,-2.4324,-2.4842;1.3062,-3.7285,-2.4552;5.5865,-1.117,-.133;5.3846,.4517,-.9026;4.8755,-1.0148,-1.7625;-4.8017,-.3585,1.9845;2.6314,3.9125,-1.014;2.2087,3.3814,.6435;.9173,3.8612,-.4972;3.5237,2.1785,2.6172;3.8064,.6292,3.4706;5.1758,1.7302,3.1368;-4.4338,3.0023,-1.0089;-6.208,2.8081,-.8931;-5.2622,1.7599,-1.9908;-1.6794,-3.3574,3.2835;-1.4773,-3.4131,1.5073;-.6762,-2.1284,2.4561; 0.3170963 0.1249117 0.1175228 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 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= 686 RedAO= T EigKep= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.52D-07 NBFU= 684 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 1.33672056e+00 -6.18131742e-01 -5.50198697e-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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001439720 0.005588873 0.012607368 -0.006503671 -0.000529295 0.010753145 0.007070265 0.008913294 -0.011089072 -0.019393897 0.003424680 0.000775847 0.012380840 0.004980250 -0.004890619 0.005366978 -0.003235268 -0.012804162 0.016048772 0.000226642 -0.003764159 0.002175545 0.006433416 0.010340060 -0.009165474 -0.006958753 -0.002265791 -0.002710253 0.000286988 -0.001145027 -0.000222867 0.002003934 0.001100239 -0.006215728 -0.005095670 -0.001613747 -0.003742182 -0.004546333 0.000418368 0.001096701 -0.008580933 0.006637726 0.003924521 -0.003012560 0.002122104 -0.000131497 -0.004818124 0.000361122 0.001106373 -0.011376601 -0.000357839 -0.004372381 -0.000868468 0.002761202 0.002451102 -0.000278311 -0.001953512 -0.004410212 -0.005494161 -0.006387185 0.005639612 0.006268893 0.004386739 0.003696168 -0.000031772 -0.003523762 -0.001303753 0.012787180 0.001557467 -0.000367921 0.011332201 -0.007915963 0.002762028 0.007314030 0.010149141 -0.009811993 -0.007743349 -0.003468787 -0.000676835 -0.000151506 -0.000194815 0.001212800 0.001061255 -0.000157377 0.000030234 -0.001560663 0.000232350 -0.000566787 -0.000615432 -0.002109141 -0.000075532 0.002476699 -0.001177567 0.001011667 -0.001005584 0.001031389 -0.000204908 0.000104930 0.000205948 -0.000958438 -0.000746016 0.001614297 -0.000222982 -0.001882169 -0.002011359 0.001947222 -0.001607187 -0.000827397 0.001209143 -0.000492444 0.002089778 0.000903876 -0.002286480 -0.000565558 -0.002019404 -0.000419697 0.000451004 -0.001825304 -0.000085807 -0.001206454 0.001641670 0.000264984 -0.001255864 -0.000560571 -0.002226352 0.000033593 0.001265374 0.000021089 -0.001580694 0.001167480 0.000053401 0.001857617 -0.000085496 0.002106193 0.000779348 0.019393897 0.005017060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1275.20949076389 -1275.20949204618 -0.000001282286 -1275.20949204198 0.000000004196 -1275.20949206576 -0.000000023776 -1275.20949206632 -0.000000000556 -1275.20949206656 -0.000000000245 -1275.20949206633 0.000000000231 -1275.20949206634 -0.000000000008 -1275.20949206643 -0.000000000092 -1275.20949207 9 1.270201271105e+03 -7.812852940592e+03 2.852364703131e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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) PT207187.100S 2022-06-27T21:36:29.000 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.036357 0.093474 -0.253678 0.166345 -0.205158 -0.213973 -0.392362 -0.285662 -0.018568 0.785115 0.514354 -0.202294 -0.628735 0.066374 0.167509 -0.125047 -0.859307 -0.819248 -0.324566 0.202478 0.398273 -0.504500 -0.195200 -0.253458 -0.262758 -0.225404 0.169784 0.171441 0.166878 0.203872 0.184702 0.181738 0.165147 0.174328 0.179261 0.182353 0.160381 0.166383 0.172530 0.176158 0.179402 0.175197 0.178025 0.171992 0.180068 -0.00000 -19.18303 -19.17806 -19.17233 -19.17138 -19.17137 -19.12428 -14.36442 -14.31836 -14.31810 -10.31949 -10.31343 -10.28708 -10.28702 -10.25559 -10.22724 -10.21969 -10.21741 -10.21689 -10.21064 -10.21046 -10.20882 -10.19076 -10.18899 -10.18844 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2.55029 2.55390 2.55912 2.57457 2.58881 2.60188 2.61186 2.62312 2.63037 2.64789 2.66574 2.67088 2.67512 2.68900 2.69488 2.71742 2.72598 2.73475 2.73939 2.75482 2.75870 2.76067 2.76536 2.77624 2.77992 2.78824 2.79047 2.80657 2.81106 2.81743 2.82639 2.83621 2.84098 2.84715 2.85040 2.85920 2.86728 2.88231 2.88998 2.89910 2.90035 2.91552 2.96033 2.97240 2.98470 2.99220 3.01074 3.01355 3.03481 3.04097 3.04410 3.04956 3.06530 3.08099 3.09843 3.10425 3.11893 3.12647 3.13505 3.13795 3.14994 3.17490 3.18617 3.21682 3.22206 3.22910 3.23546 3.23983 3.24955 3.26760 3.30282 3.32080 3.34640 3.36237 3.37193 3.38037 3.38374 3.40680 3.43368 3.45998 3.47824 3.52782 3.55495 3.56598 3.57536 3.61371 3.67458 3.68903 3.70796 3.78248 3.78732 3.78953 3.79579 3.79816 3.80039 3.80478 3.81724 3.83713 3.85334 3.88848 3.90017 3.95431 3.97599 3.98559 3.98839 4.00031 4.00740 4.04676 4.05895 4.07477 4.07688 4.12437 4.13683 4.14849 4.19411 4.23960 4.28099 4.30152 4.31581 4.45740 4.46396 4.61850 4.70676 4.84746 4.91605 5.00830 5.01653 5.02336 5.10889 5.13852 5.19067 5.25899 5.28769 5.35680 5.38356 5.40324 5.46545 5.47945 5.61857 5.73117 5.74166 5.83140 5.89654 5.97226 23.58556 23.73403 23.84529 23.89786 23.90757 23.91495 23.91989 23.92571 23.93051 23.93826 23.95055 23.96200 23.99053 24.06701 24.07762 24.10539 24.17635 35.57082 35.64743 35.71879 49.91110 49.92535 49.93484 49.97822 50.00289 50.01941 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.016548 0.071170 -0.228906 0.105673 -0.220134 -0.226336 -0.344637 -0.243488 0.006040 0.647866 0.919486 -0.625002 -0.527341 0.017441 0.369221 -0.224828 -0.960689 -0.774892 -0.363857 0.258788 0.421844 -0.539631 -0.196256 -0.251364 -0.253125 -0.221679 0.170803 0.171782 0.171860 0.196799 0.190652 0.177636 0.167761 0.177091 0.179788 0.184370 0.162581 0.166531 0.174006 0.178508 0.181886 0.177467 0.180345 0.175047 0.183176 -0.00000 1.49042754e+00 -5.98977516e-01 -4.76671215e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7883 -1.5224 -1.2116 4.2587 -133.7487 -123.5497 -145.4375 -2.9325 4.8677 3.2437 0.4966 10.6956 -11.1922 -2.9325 4.8677 3.2437 24.1861 34.1577 43.8937 19.4825 48.0659 -28.6589 24.0003 -9.0778 -13.1289 32.3430 -8283.4065 -2230.7305 -1853.0370 -244.1161 208.9623 28.1167 -28.1757 139.3380 5.8811 -1634.9971 -1634.2098 -643.3191 16.5713 35.9189 43.5108 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-0.000002942 0.000002816 -0.000002397 -0.000001235 0.000002266 -0.000003185 0.000001913 0.000000470 -0.000002187 -0.000000827 -0.000000022 0.000002218 0.000000322 -0.000000444 -0.000002092 0.000001935 0.000000493 -0.000000332 0.000002441 -0.000000262 -0.000001217 0.000002613 -0.000000762 0.000000951 0.000002188 0.000000487 0.000002102 0.000002107 -0.000000115 0.000000450 0.000000458 -0.000000347 -0.000000552 0.000001939 -0.000000138 -0.000000473 0.000002185 -0.000000376 -0.000000899 0.000001198 0.000000447 0.000002771 -0.000001406 0.000000008 0.000002198 -0.000001756 -0.000000056 0.000002024 -0.000001706 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2841,-.4545,1.3897;-1.7292,1.659,1.6782;-.2994,1.5962,-.0612;-4.6578,1.0505,-.7381;5.1537,1.3668,-.18;2.4615,-1.2107,-3.0051;-3.4425,.4158,-.4679;3.1969,.4435,.6324;1.833,-.8768,-.8084;-2.2867,-1.1623,.8149;-1.07,-.4592,.9144;.0997,-1.1663,1.1903;-2.289,-2.5472,1.0183;-3.5506,-.4714,.4532;.0955,-2.5383,1.3947;-1.1093,-3.2284,1.3036;-.9876,1.0294,.7604;-4.8423,-.8079,1.1408;2.1379,-.297,.3392;4.0522,.6289,-.3785;2.7034,-.6686,-1.8038;3.8584,.0906,-1.6493;-1.7939,3.1016,1.5721;-4.4701,2.0145,-1.7825;5.3701,1.9464,1.1251;1.2463,-1.9735,-3.1793;-3.2181,-3.0983,.9352;1.0252,-3.0427,1.6274;-1.128,-4.3015,1.4544;-5.5744,-1.1875,.4217;-5.2655,.1012,1.5783;-4.6984,-1.543,1.9308;4.5546,.2563,-2.4582;-2.4516,3.4195,2.3783;-2.2108,3.3843,.6038;-.8006,3.5359,1.6937;-3.7432,2.775,-1.4824;-4.1406,1.5277,-2.705;-5.4479,2.4736,-1.9336;4.5578,2.6274,1.3848;6.3069,2.4939,1.0358;5.4592,1.1671,1.884;1.2604,-2.2868,-4.2219;1.2403,-2.8455,-2.523;.3702,-1.3538,-2.9815; Gaussian 16 GINC-DEPAZ04 APULGAR Optimization pyriminobac_methyl_Z CONF44 octanol EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2841,-.4545,1.3897;-1.7292,1.659,1.6782;-.2994,1.5962,-.0612;-4.6578,1.0505,-.7381;5.1537,1.3668,-.18;2.4615,-1.2107,-3.0051;-3.4425,.4158,-.4679;3.1969,.4435,.6324;1.833,-.8768,-.8084;-2.2867,-1.1623,.8149;-1.07,-.4592,.9144;.0997,-1.1663,1.1903;-2.289,-2.5472,1.0183;-3.5506,-.4714,.4532;.0955,-2.5383,1.3947;-1.1093,-3.2284,1.3036;-.9876,1.0294,.7604;-4.8423,-.8079,1.1408;2.1379,-.297,.3392;4.0522,.6289,-.3785;2.7034,-.6686,-1.8038;3.8584,.0906,-1.6493;-1.7939,3.1016,1.5721;-4.4701,2.0145,-1.7825;5.3701,1.9464,1.1251;1.2463,-1.9735,-3.1793;-3.2181,-3.0983,.9352;1.0252,-3.0427,1.6274;-1.128,-4.3015,1.4544;-5.5744,-1.1875,.4217;-5.2655,.1012,1.5783;-4.6984,-1.543,1.9308;4.5546,.2563,-2.4582;-2.4516,3.4195,2.3783;-2.2108,3.3843,.6038;-.8006,3.5359,1.6937;-3.7432,2.775,-1.4824;-4.1406,1.5277,-2.705;-5.4479,2.4736,-1.9336;4.5578,2.6274,1.3848;6.3069,2.4939,1.0358;5.4592,1.1671,1.884;1.2604,-2.2868,-4.2219;1.2403,-2.8455,-2.523;.3702,-1.3538,-2.9815; Optimization pyriminobac_methyl_Z CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 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/herbicidas/pyrimidinyl_benzoates/pyriminobac_methyl_Z/octanol/CONF44/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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3961 1.3628 1.3375 1.4479 1.2124 1.3975 1.4337 1.3406 1.4443 1.34 1.4453 1.2835 1.3251 1.3372 1.3214 1.3386 1.4088 1.3997 1.4851 1.3944 1.4988 1.3871 1.3919 1.0834 1.5015 1.3914 1.0831 1.0838 1.0941 1.0941 1.0886 1.3937 1.3907 1.0801 1.0879 1.0915 1.0909 1.0939 1.0938 1.0907 1.0914 1.0887 1.0914 1.0887 1.0914 1.0912 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 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.7075 116.3289 109.4112 118.5395 118.2541 112.2995 114.9242 115.313 119.0111 121.3337 119.62 119.0368 122.4086 118.544 118.7762 119.0636 121.8819 120.8405 119.5762 119.5742 115.1284 123.7826 121.0884 118.9191 119.3229 121.7565 120.2997 119.9027 119.7976 124.0352 111.5029 124.4139 110.6346 109.2477 111.7119 106.9906 109.34 108.7838 113.2497 118.3059 128.4441 119.3387 117.5096 123.1516 119.1002 118.0583 122.8415 115.3193 122.2766 122.4034 105.2972 109.8829 110.3536 110.5404 110.5821 110.0907 110.7696 110.7618 105.4569 109.9183 109.9461 109.9038 110.7283 104.8706 110.7333 110.2507 109.9265 110.2357 104.8595 110.7203 110.6995 110.2453 110.3339 109.8894 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 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 D76 D77 D78 D79 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 33 -96.2073 89.7363 177.2105 -2.9312 6.2547 -176.1703 178.7065 59.6459 -61.9398 -179.3471 -60.5879 61.6502 -179.4962 -0.5031 179.4013 -60.7058 -179.6131 61.4949 1.4875 -178.5291 178.7667 -62.343 59.7819 -178.5353 1.2013 -179.4782 0.681 179.8879 -0.0109 179.1607 -1.0055 -179.3449 0.6726 1.0651 -177.73 -176.7687 4.4363 -0.5528 -179.4516 177.3188 -1.5801 40.513 -139.2314 -137.3078 42.9478 -175.1274 -1.2462 3.7146 177.5958 60.0689 -122.3671 -118.7319 58.8322 174.7315 -4.8352 0.8674 -178.6994 0.1767 -179.7547 179.0756 -0.8559 61.474 -56.0564 -176.4636 -118.8044 123.6651 3.2579 -0.3182 179.6133 179.2376 -0.8309 179.8767 -0.4238 -0.2229 179.4767 179.8882 0.1891 -0.1292 -179.8283 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|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. 0.00091 0.00338 0.00418 0.00465 0.00470 0.00484 0.00550 0.00953 0.01067 0.01224 0.01425 0.01456 0.01701 0.01735 0.01765 0.01837 0.01933 0.02105 0.02166 0.02251 0.02286 0.02317 0.02516 0.02730 0.02808 0.03071 0.03734 0.04354 0.04667 0.05350 0.05597 0.05887 0.06354 0.06879 0.08201 0.08256 0.08259 0.08306 0.08386 0.08395 0.08417 0.08421 0.10021 0.10850 0.11843 0.12108 0.12498 0.12521 0.12576 0.12690 0.12904 0.13983 0.15415 0.17321 0.17620 0.17878 0.17880 0.18384 0.18533 0.18555 0.18583 0.18586 0.18653 0.18793 0.18956 0.19002 0.19167 0.19827 0.20160 0.21095 0.22066 0.22658 0.22840 0.23147 0.23238 0.23584 0.23864 0.24380 0.25625 0.25807 0.28237 0.29046 0.30067 0.31590 0.32124 0.32337 0.32766 0.33051 0.33211 0.33308 0.33523 0.33748 0.33767 0.33818 0.33867 0.34049 0.34316 0.34352 0.34381 0.34566 0.34853 0.35115 0.35375 0.35493 0.35613 0.35890 0.36036 0.36162 0.36273 0.36795 0.37365 0.38399 0.40401 0.40734 0.43597 0.44340 0.45209 0.45479 0.46468 0.46983 0.48400 0.49579 0.51094 0.53133 0.54790 0.56973 0.60815 0.71621 0.82494 Angle between quadratic step and forces= 70.08 degrees. 1 2 0.00037776 0.00000007 0.00000004 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 D76 D77 D78 D79 2.63830 2.57539 2.52747 2.73610 2.29108 2.64083 2.70926 2.53328 2.72941 2.53228 2.73126 2.42542 2.50402 2.52685 2.49713 2.52954 2.66215 2.64505 2.80649 2.63502 2.83238 2.62126 2.63023 2.04740 2.83739 2.62944 2.04668 2.04799 2.06753 2.06755 2.05723 2.63366 2.62804 2.04106 2.05586 2.06264 2.06146 2.06716 2.06706 2.06114 2.06239 2.05740 2.06244 2.05728 2.06248 2.06202 2.07184 2.03032 1.90959 2.06890 2.06392 1.96000 2.00581 2.01259 2.07714 2.11767 2.08776 2.07758 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2.64506 2.80648 2.63503 2.83238 2.62125 2.63022 2.04740 2.83740 2.62945 2.04668 2.04799 2.06753 2.06755 2.05723 2.63365 2.62804 2.04106 2.05586 2.06263 2.06146 2.06716 2.06706 2.06114 2.06239 2.05740 2.06244 2.05728 2.06248 2.06202 2.07183 2.03032 1.90960 2.06889 2.06391 1.96002 2.00580 2.01258 2.07712 2.11768 2.08777 2.07759 2.13646 2.06895 2.07301 2.07807 2.12724 2.10907 2.08699 2.08697 2.00938 2.16041 2.11338 2.07552 2.08258 2.12506 2.09963 2.09270 2.09086 2.16483 1.94611 2.17140 1.93092 1.90674 1.94973 1.86738 1.90834 1.89862 1.97658 2.06483 2.24178 2.08285 2.05093 2.14941 2.07869 2.06050 2.14400 2.01270 2.13413 2.13634 1.83778 1.91783 1.92602 1.92930 1.93002 1.92144 1.93329 1.93315 1.84057 1.91844 1.91893 1.91819 1.93257 1.83034 1.93266 1.92424 1.91858 1.92397 1.83014 1.93244 1.93208 1.92414 1.92568 1.91793 -1.67899 1.56633 3.09272 -0.05143 0.10916 -3.07473 3.11880 1.04080 -1.08127 -3.13021 -1.05783 1.07563 -3.13317 -0.00869 3.13126 -1.05961 -3.13493 1.07320 0.02556 -3.11629 3.12040 -1.08776 1.04372 -3.11606 0.02097 -3.13254 0.01193 3.13963 -0.00023 3.12703 -0.01756 -3.13015 0.01171 0.01855 -3.10203 -3.08528 0.07732 -0.00963 -3.13201 3.09486 -0.02752 0.70708 -2.43009 -2.39653 0.74948 -3.05652 -0.02172 0.06488 3.09969 1.04843 -2.13564 -2.07226 1.02686 3.04964 -0.08439 0.01514 -3.11889 0.00309 -3.13732 3.12547 -0.01494 1.07288 -0.97846 -3.07994 -2.07353 2.15832 0.05684 -0.00557 3.13484 3.12826 -0.01451 3.13941 -0.00739 -0.00389 3.13249 3.13964 0.00326 -0.00222 -3.13860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001843 0.000378 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.421811e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 712 A 686 A 686 1088 712 95 95 2415.1130165638 45 45 45 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 -0.0450886005 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.691930 0.000000 2.969492 2.252534 0.000000 6.488385 3.845232 4.444387 0.000000 4.555799 7.135346 5.459174 9.832498 0.000000 4.612260 6.908778 4.916093 7.806233 4.676807 0.000000 5.152539 3.014418 3.382035 1.397467 8.653428 6.628736 0.000000 2.244733 5.180492 3.746108 7.996460 2.311198 4.063151 6.729983 0.000000 2.304642 5.030219 3.349778 6.771301 4.056508 2.309147 5.442214 2.383130 0.000000 3.685366 3.002703 3.510924 3.595903 7.921232 6.094284 2.339187 5.716797 4.437198 0.000000 2.401625 2.346264 2.402160 4.228737 6.577749 5.329064 2.881813 4.370459 3.401467 1.408750 0.000000 1.396129 3.400787 3.058914 5.591685 5.817011 4.814800 4.218966 3.534899 2.661448 2.415739 1.394394 0.000000 4.157424 4.294297 4.721404 4.651793 8.494070 6.367239 3.509748 6.260063 4.808156 1.399698 2.419984 2.764472 0.000000 4.924593 3.058919 3.887226 2.227420 8.918817 6.975123 1.283479 6.811607 5.544330 1.485128 2.523120 3.788247 2.493906 0.000000 2.398909 4.585537 4.401064 6.326282 6.581408 5.169072 4.971204 4.369324 3.260887 2.811430 2.431372 1.387112 2.414039 4.295592 0.000000 3.664729 4.940855 5.078951 5.921956 7.908365 5.948678 4.675704 5.698859 4.318329 2.427735 2.796718 2.393087 1.391859 3.779440 1.391441 0.000000 2.785432 1.337481 1.212388 3.964426 6.222036 5.576146 2.812776 4.227219 3.748392 2.548406 1.498829 2.487594 3.814725 2.985964 3.782018 4.294077 0.000000 6.141617 4.008255 5.278556 2.649149 10.314759 8.408124 2.458637 8.151878 6.954432 2.600560 3.795126 4.955203 3.091782 1.501483 5.238327 4.452036 4.287121 0.000000 1.362840 4.535782 3.112009 7.011288 3.483233 3.482017 5.683313 1.325069 1.321422 4.533434 3.263092 2.373687 5.012185 5.692316 3.210740 4.479681 3.421294 7.044616 0.000000 3.458775 6.222217 4.469033 8.727646 1.340554 3.579633 7.498252 1.337152 2.716017 6.694370 5.393779 4.615921 7.228418 7.726933 5.369487 6.659575 5.182368 9.137025 2.244358 0.000000 3.501279 6.098404 4.145203 7.634082 3.575334 1.340026 6.382232 2.723134 1.338574 5.657097 4.655240 3.999024 6.034738 6.651783 4.530756 5.544865 4.804352 8.101129 2.247332 2.352473 0.000000 4.019931 6.689805 4.698475 8.618435 2.337802 2.341548 7.402969 2.401767 2.396857 6.738241 5.582450 4.875568 7.201690 7.722017 5.507848 6.664313 5.492837 9.181161 2.657929 1.393671 1.390698 0.000000 4.706716 1.447883 2.677225 4.212660 7.372177 7.593134 3.754071 5.732026 5.886328 4.358579 3.692680 4.684672 5.697384 4.135752 5.950546 6.372591 2.367065 4.976261 5.341275 6.640473 6.770307 7.168818 0.000000 7.019208 4.428868 4.531301 1.433677 9.777741 7.742326 2.310858 8.190341 7.002671 4.648208 4.995262 6.311726 5.780181 3.467543 7.187953 6.950342 4.423138 4.080511 7.315031 8.747558 7.658893 8.548797 4.426830 0.000000 4.746579 7.126629 5.802798 10.238840 1.444342 5.957004 9.085265 2.687779 4.921331 8.269643 6.877975 6.121311 8.880636 9.266956 6.928677 8.294172 6.433824 10.577326 4.012170 2.394436 4.746306 3.664234 7.270301 10.260953 0.000000 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1427,-.0127,-1.5511;1.8603,2.0397,-.9189;.2589,1.5141,.5755;4.5298,.7182,1.5129;-5.1743,1.3619,.0652;-2.7601,-1.959,2.305;3.3561,.2086,.951;-3.1336,.6699,-.7705;-1.9115,-1.0291,.3692;2.3571,-.9205,-.8376;1.1494,-.1955,-.858;.0226,-.7737,-1.4412;2.396,-2.1911,-1.4235;3.569,-.3838,-.1676;.0634,-2.0317,-2.0242;1.2599,-2.7418,-2.0093;1.0348,1.1901,-.298;4.9286,-.536,-.7862;-2.1024,-.1429,-.5922;-4.091,.5777,.1584;-2.8825,-1.0948,1.2882;-4.0237,-.3016,1.2375;1.8975,3.3919,-.4026;4.2241,1.3509,2.7626;-5.2609,2.2909,-1.0373;-1.561,-2.7624,2.3796;3.3176,-2.7604,-1.4052;-.8316,-2.4324,-2.4842;1.3062,-3.7285,-2.4552;5.5865,-1.117,-.133;5.3846,.4517,-.9026;4.8755,-1.0148,-1.7625;-4.8017,-.3585,1.9845;2.6314,3.9125,-1.014;2.2087,3.3814,.6435;.9173,3.8612,-.4972;3.5237,2.1785,2.6172;3.8064,.6292,3.4706;5.1758,1.7302,3.1368;-4.4338,3.0023,-1.0089;-6.208,2.8081,-.8931;-5.2622,1.7599,-1.9908;-1.6794,-3.3574,3.2835;-1.4773,-3.4131,1.5073;-.6762,-2.1284,2.4561; 0.3170963 0.1249117 0.1175228 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= 686 RedAO= T EigKep= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.52D-07 NBFU= 684 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.20949206645 -1275.20949206621 0.000000000237 -1275.20949207 2 1.270201271242e+03 -7.812852940190e+03 2.852364702592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13957 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= 740000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 2.65D+02 6.19D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 5.33D+01 8.55D-01. 135 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 4.42D-01 5.73D-02. 135 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 1.95D-03 3.95D-03. 135 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 5.09D-06 1.38D-04. 113 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 8.15D-09 6.13D-06. 57 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 1.18D-11 3.38D-07. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 1.96D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.75D-14 Solved reduced A of dimension 848 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 337.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.399 -24.510 332.783 8.898 20.972 304.502 394.187 -26.737 361.995 4.425 20.328 345.805 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT138485.300S 2022-06-27T23:12:44.000 -19.18303 -19.17806 -19.17233 -19.17138 -19.17137 -19.12428 -14.36442 -14.31836 -14.31810 -10.31949 -10.31343 -10.28708 -10.28702 -10.25559 -10.22724 -10.21969 -10.21741 -10.21689 -10.21064 -10.21046 -10.20882 -10.19076 -10.18899 -10.18844 -10.17682 -10.17066 -1.12245 -1.11536 -1.09540 -1.09403 -1.09146 -1.03306 -0.98513 -0.90594 -0.90171 -0.87065 -0.80640 -0.78954 -0.77476 -0.74077 -0.73557 -0.72713 -0.69962 -0.68729 -0.68232 -0.64976 -0.63487 -0.61822 -0.59032 -0.57223 -0.56342 -0.55069 -0.54037 -0.52155 -0.52077 -0.50252 -0.49518 -0.49349 -0.49137 -0.48292 -0.47723 -0.47591 -0.47442 -0.47348 -0.46866 -0.44416 -0.44012 -0.43701 -0.42936 -0.42517 -0.42201 -0.41671 -0.40426 -0.40241 -0.39469 -0.38125 -0.37923 -0.37610 -0.37088 -0.36993 -0.36429 -0.36347 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1.94412 1.95845 1.96135 1.96678 1.97896 1.98573 1.99238 2.00380 2.00679 2.01052 2.02313 2.03494 2.03857 2.05181 2.06514 2.08454 2.09630 2.10881 2.11000 2.11652 2.11791 2.12302 2.12618 2.13039 2.14809 2.15139 2.17560 2.18258 2.20377 2.21137 2.21437 2.22350 2.25054 2.26719 2.29538 2.30898 2.32547 2.34055 2.35485 2.35832 2.37359 2.39165 2.41383 2.43022 2.43439 2.43594 2.44865 2.45026 2.45484 2.46372 2.47835 2.48341 2.49944 2.51040 2.51305 2.53164 2.53475 2.53541 2.54216 2.54483 2.55029 2.55390 2.55912 2.57457 2.58881 2.60188 2.61186 2.62312 2.63037 2.64789 2.66574 2.67088 2.67512 2.68900 2.69488 2.71742 2.72598 2.73475 2.73939 2.75482 2.75870 2.76067 2.76536 2.77624 2.77992 2.78824 2.79047 2.80657 2.81106 2.81743 2.82639 2.83621 2.84098 2.84715 2.85040 2.85920 2.86728 2.88231 2.88998 2.89910 2.90035 2.91552 2.96033 2.97240 2.98470 2.99220 3.01074 3.01355 3.03481 3.04097 3.04410 3.04956 3.06530 3.08099 3.09843 3.10425 3.11893 3.12647 3.13505 3.13795 3.14994 3.17490 3.18617 3.21682 3.22206 3.22910 3.23546 3.23983 3.24955 3.26760 3.30282 3.32080 3.34640 3.36237 3.37193 3.38037 3.38374 3.40680 3.43368 3.45998 3.47824 3.52782 3.55495 3.56598 3.57536 3.61371 3.67458 3.68903 3.70796 3.78248 3.78732 3.78953 3.79579 3.79816 3.80039 3.80478 3.81724 3.83713 3.85334 3.88848 3.90017 3.95431 3.97599 3.98559 3.98839 4.00031 4.00740 4.04676 4.05895 4.07477 4.07688 4.12437 4.13683 4.14849 4.19411 4.23960 4.28099 4.30152 4.31581 4.45740 4.46396 4.61850 4.70676 4.84746 4.91605 5.00830 5.01653 5.02336 5.10889 5.13852 5.19067 5.25899 5.28769 5.35680 5.38356 5.40324 5.46545 5.47945 5.61857 5.73117 5.74166 5.83140 5.89654 5.97226 23.58556 23.73403 23.84529 23.89786 23.90757 23.91495 23.91989 23.92571 23.93051 23.93826 23.95055 23.96200 23.99053 24.06701 24.07762 24.10539 24.17635 35.57082 35.64743 35.71879 49.91110 49.92535 49.93484 49.97822 50.00289 50.01941 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.016548 0.071170 -0.228906 0.105673 -0.220134 -0.226336 -0.344637 -0.243488 0.006040 0.647866 0.919486 -0.625002 -0.527341 0.017441 0.369221 -0.224828 -0.960689 -0.774892 -0.363857 0.258788 0.421844 -0.539631 -0.196256 -0.251364 -0.253125 -0.221679 0.170803 0.171782 0.171860 0.196799 0.190652 0.177636 0.167761 0.177091 0.179788 0.184370 0.162581 0.166531 0.174006 0.178508 0.181887 0.177467 0.180345 0.175047 0.183176 -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 20 21 22 23 24 25 26 O O O O O O N N N C C C C C C C C C C C C C C C C C 0.016548 0.071170 -0.228906 0.105673 -0.220134 -0.226336 -0.344637 -0.243488 0.006040 0.647866 0.919486 -0.625002 -0.356537 0.017441 0.541003 -0.052968 -0.960689 -0.209806 -0.363857 0.258788 0.421844 -0.371871 0.344993 0.251754 0.284736 0.316889 0.00000 1.49042760e+00 -5.98977463e-01 -4.76671230e-01 3.74399465e+02 -2.45100321e+01 3.32782663e+02 8.89795631e+00 2.09715198e+01 3.04502069e+02 -6.9252 -0.5208 -0.0005 -0.0003 0.0005 6.2439 16.8147 18.9846 36.0042 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 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.5234 18.7586 35.9786 41.5245 59.6168 65.9865 69.6645 83.2064 99.6214 111.5058 115.7941 118.3505 143.2319 158.6670 166.3127 170.5246 179.5200 182.9787 196.2348 200.0805 229.7236 237.0136 240.6029 256.7093 261.5638 280.2372 312.6364 335.1459 339.4398 363.7336 381.7747 405.7390 423.9162 464.8895 490.1488 509.2621 541.8708 572.5376 592.3831 625.8050 638.1231 663.4906 684.2386 697.8538 707.6372 728.9179 737.9117 774.6996 782.8985 786.6640 827.2259 834.3152 842.2186 889.6915 922.6372 938.2701 946.2692 967.7623 1002.2135 1004.4205 1005.8914 1033.9679 1044.0151 1059.9608 1077.1580 1081.0840 1089.6294 1127.7614 1157.2886 1167.8194 1169.5516 1170.2947 1173.2545 1181.6173 1201.9956 1210.8789 1211.7517 1213.8036 1222.3249 1254.7263 1279.7829 1315.9058 1325.8597 1341.2111 1371.6641 1396.4948 1406.0035 1430.7843 1462.1472 1464.5821 1465.5951 1471.0429 1472.4136 1474.2117 1478.0442 1478.8628 1479.8436 1480.8469 1481.5866 1484.0624 1491.3687 1496.6938 1499.2099 1504.8872 1584.6153 1606.9616 1618.1401 1638.5883 1667.1244 1732.7831 3021.1723 3035.6704 3046.9123 3047.2943 3050.3761 3087.6243 3092.3958 3125.6133 3126.5124 3130.5923 3132.2411 3142.0454 3152.4300 3152.4915 3162.5653 3180.4987 3193.9445 3203.5892 3229.8035 4.6257 6.1757 4.9602 3.5588 3.5334 2.9605 4.8035 2.9688 3.2913 3.2660 2.4833 2.7289 1.3842 2.3407 2.5472 1.4229 2.9731 1.4091 1.7971 1.9271 3.6683 2.9267 4.2476 4.2444 4.4250 5.7010 4.0579 4.5006 4.9316 5.3102 5.1224 6.0323 4.1299 7.4431 5.3194 6.7276 4.1706 5.5521 4.0393 6.6528 5.7362 6.0912 4.8670 2.9624 11.8698 5.4540 3.7199 4.5457 3.0594 2.1915 2.7882 3.4278 4.9222 6.0039 4.5663 1.5905 6.3886 7.7190 9.5693 1.6721 3.8236 2.0657 1.6436 5.3331 4.9367 2.2202 3.4313 2.5365 1.9055 1.2814 1.2653 1.2654 1.2682 2.0291 1.4466 1.6576 1.6091 1.5877 1.8125 2.4334 4.4138 7.3922 9.3863 3.8631 7.4971 1.1967 3.1089 2.0844 1.3666 1.0657 1.1894 1.0650 1.1911 1.0583 1.0450 1.0468 1.6524 1.1311 1.0967 1.0796 1.0501 1.6230 1.5833 2.3307 9.5518 7.2173 8.6738 6.5883 10.3528 11.7774 1.0305 1.0384 1.0295 1.0294 1.0298 1.1000 1.1081 1.1086 1.1085 1.1082 1.1041 1.1009 1.1066 1.1068 1.1070 1.0881 1.0927 1.0970 1.0948 0.0007 0.0013 0.0038 0.0036 0.0074 0.0076 0.0137 0.0121 0.0192 0.0239 0.0196 0.0225 0.0167 0.0347 0.0415 0.0244 0.0565 0.0278 0.0408 0.0455 0.1141 0.0969 0.1449 0.1648 0.1784 0.2638 0.2337 0.2978 0.3348 0.4139 0.4399 0.5851 0.4373 0.9478 0.7530 1.0280 0.7215 1.0723 0.8351 1.5351 1.3762 1.5799 1.3425 0.8500 3.5020 1.7073 1.1934 1.6074 1.1048 0.7990 1.1242 1.4058 2.0571 2.8000 2.2902 0.8249 3.3704 4.2594 5.6631 0.9939 2.2794 1.3011 1.0555 3.5303 3.3748 1.5288 2.4003 1.9007 1.5036 1.0296 1.0197 1.0211 1.0285 1.6692 1.2314 1.4319 1.3920 1.3782 1.5956 2.2571 4.2593 7.5418 9.7217 4.0943 8.3107 1.3751 3.6210 2.5140 1.7214 1.3469 1.5053 1.3578 1.5214 1.3551 1.3451 1.3488 2.1321 1.4614 1.4184 1.4010 1.3761 2.1420 2.0967 3.1099 14.1314 10.9808 13.3812 10.4222 16.9529 20.8348 5.5418 5.6382 5.6312 5.6322 5.6455 6.1788 6.2436 6.3810 6.3842 6.3993 6.3820 6.4035 6.4792 6.4807 6.5233 6.4850 6.5675 6.6332 6.7290 0.1643 0.7578 1.0982 0.5153 1.4535 9.9590 0.5958 1.8928 19.2534 2.3265 0.6935 0.1977 0.9944 1.7537 0.7835 0.7803 7.6949 0.6617 5.1476 1.4412 0.2533 13.5053 0.9171 0.9191 3.3875 0.5516 18.6147 10.7955 4.9806 14.1954 2.5101 9.1375 27.5704 25.6719 2.9684 1.3365 8.0516 7.4156 2.5828 6.1299 30.8786 8.5848 13.1279 10.6841 0.1815 32.7744 34.8413 1.6266 0.8258 44.6052 92.8467 30.0969 28.5274 109.6037 30.1897 6.5682 31.8911 24.1186 51.3777 9.8837 49.8711 54.5727 8.4335 311.4659 254.1800 180.0106 61.3593 221.1341 32.7968 2.5085 0.9664 0.2891 0.8313 534.2283 24.5422 236.1354 109.9638 115.9624 206.5090 403.6476 539.0704 102.4736 93.2956 211.0947 711.6501 17.6264 3.2750 233.0465 15.2389 19.4799 6.6080 17.2922 19.7929 23.4946 19.5684 18.4922 60.6128 23.9388 37.8641 13.3271 38.1260 113.2247 11.9489 9.8347 613.6993 186.7984 1095.7923 47.1952 31.2306 634.3999 88.2935 6.0235 54.8698 31.2091 32.6317 8.9490 45.4351 27.3544 22.0221 18.8489 22.3170 13.2269 18.0861 26.3017 13.5751 3.9811 7.6701 2.6260 1.8194 -0.02 0.02 -0.03 0.04 -0.00 0.03 -0.02 0.02 -0.03 -0.04 -0.10 0.06 -0.06 -0.09 -0.04 0.12 0.12 0.08 -0.03 -0.08 0.03 -0.04 -0.03 -0.03 0.05 0.07 0.02 -0.02 0.01 -0.03 -0.01 0.01 -0.03 -0.01 0.03 -0.04 -0.02 0.02 -0.06 -0.02 -0.02 -0.00 -0.01 0.04 -0.07 -0.02 0.04 -0.08 -0.00 0.01 -0.01 -0.02 0.02 -0.00 -0.00 0.02 -0.02 -0.02 -0.03 -0.02 0.07 0.07 0.04 0.03 0.02 0.02 0.06 -0.01 0.05 -0.05 -0.18 0.09 -0.12 -0.14 -0.08 0.17 0.20 0.11 -0.02 0.02 -0.07 -0.01 0.05 -0.08 -0.02 0.05 -0.11 -0.02 0.00 -0.02 -0.03 0.03 0.03 -0.01 0.05 -0.02 0.05 0.02 0.04 0.09 -0.02 0.08 0.03 -0.04 0.06 0.08 0.02 0.03 -0.06 -0.18 0.14 -0.04 -0.22 0.05 -0.05 -0.18 0.12 -0.16 -0.10 -0.13 -0.14 -0.18 -0.09 -0.11 -0.19 -0.06 0.22 0.25 0.15 0.20 0.16 0.15 0.13 0.26 0.06 0.02 0.10 0.10 0.06 0.03 0.04 0.11 0.04 0.10 0.15 -0.02 -0.09 -0.14 -0.12 -0.12 -0.12 -0.04 -0.02 0.12 0.00 -0.03 -0.05 -0.00 -0.00 -0.04 0.04 0.05 0.02 0.01 0.01 0.03 0.04 0.05 0.00 0.06 0.08 -0.03 0.01 0.02 0.05 -0.01 -0.04 -0.04 0.06 0.09 -0.06 0.03 0.06 0.07 0.04 0.06 0.03 -0.04 -0.10 -0.02 0.04 0.05 -0.11 -0.07 -0.06 -0.10 -0.03 -0.02 -0.13 -0.08 -0.08 0.11 0.02 0.05 0.22 -0.01 -0.08 -0.12 -0.11 -0.11 -0.08 0.02 0.04 -0.04 -0.01 -0.01 -0.07 0.08 0.11 -0.10 0.03 0.06 0.04 -0.05 -0.12 0.04 -0.05 -0.12 -0.03 -0.04 -0.09 -0.18 -0.14 -0.13 0.09 0.02 0.03 0.14 0.01 0.04 0.11 0.04 0.09 0.23 0.00 -0.05 0.24 0.00 -0.05 0.25 -0.03 -0.12 -0.16 -0.07 -0.05 -0.16 -0.16 -0.17 -0.03 -0.10 -0.12 -0.12 -0.00 0.02 0.01 0.04 0.03 -0.12 0.06 0.12 0.00 -0.09 -0.01 -0.11 -0.01 0.11 -0.06 -0.15 0.10 0.05 0.03 -0.07 0.04 0.07 -0.06 -0.05 0.09 0.06 0.05 -0.02 -0.02 0.02 -0.02 -0.04 -0.03 -0.02 0.02 0.02 0.00 -0.03 -0.01 -0.04 0.01 0.01 -0.07 0.00 0.06 0.02 -0.05 0.02 0.04 -0.06 0.05 -0.06 -0.02 0.07 -0.02 -0.04 -0.06 -0.07 0.07 0.00 0.15 -0.14 -0.00 -0.04 -0.01 0.02 0.04 -0.03 -0.03 0.05 0.02 -0.00 0.08 -0.00 -0.16 -0.03 0.18 0.09 -0.05 -0.02 0.08 0.03 -0.10 -0.07 0.07 0.11 0.09 0.06 -0.09 0.06 -0.08 -0.02 0.10 -0.01 -0.06 0.08 0.19 -0.19 -0.08 0.19 -0.15 -0.02 0.17 -0.15 0.00 0.13 0.01 -0.19 0.03 0.20 -0.15 -0.07 0.18 -0.18 -0.07 0.21 0.03 -0.09 0.07 0.18 -0.11 -0.03 0.09 -0.02 -0.06 0.10 0.01 -0.13 0.09 0.07 -0.12 0.06 -0.00 -0.08 -0.08 0.12 0.14 -0.07 0.02 0.14 -0.05 0.06 0.08 -0.02 -0.04 0.01 0.07 -0.01 -0.05 -0.03 0.10 -0.12 -0.00 0.01 0.02 0.00 0.01 0.01 -0.05 -0.02 0.01 0.01 -0.03 0.04 -0.01 -0.02 0.01 -0.02 -0.02 0.02 0.01 0.04 -0.01 -0.00 0.02 -0.01 -0.01 -0.02 0.03 0.02 0.02 0.04 -0.00 0.07 -0.02 0.01 -0.04 0.07 0.02 -0.02 0.07 0.00 0.04 -0.07 -0.02 0.22 -0.10 -0.01 -0.03 0.01 -0.01 -0.00 0.01 -0.03 -0.02 0.01 -0.02 -0.00 0.01 0.10 0.00 -0.09 0.03 -0.19 0.13 0.02 0.02 0.01 -0.07 -0.06 -0.00 0.04 0.04 0.04 0.01 -0.08 0.10 0.03 -0.04 0.11 0.09 0.32 -0.13 -0.15 0.27 -0.16 -0.03 0.19 -0.09 -0.02 0.01 0.01 0.15 -0.04 -0.07 0.05 0.02 -0.07 0.12 0.04 -0.15 -0.08 -0.26 0.29 0.17 -0.34 0.07 0.01 -0.13 0.10 0.03 0.00 0.01 0.03 0.03 0.01 0.01 0.02 0.01 -0.09 -0.07 -0.01 -0.09 -0.05 -0.01 -0.05 -0.09 0.00 -0.02 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Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyriminobac_methyl_Z CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 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 712 A 686 A 686 1088 712 95 95 2415.1130165638 45 45 45 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 -0.0450886005 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.691930 0.000000 2.969492 2.252534 0.000000 6.488385 3.845232 4.444387 0.000000 4.555799 7.135346 5.459174 9.832498 0.000000 4.612260 6.908778 4.916093 7.806233 4.676807 0.000000 5.152539 3.014418 3.382035 1.397467 8.653428 6.628736 0.000000 2.244733 5.180492 3.746108 7.996460 2.311198 4.063151 6.729983 0.000000 2.304642 5.030219 3.349778 6.771301 4.056508 2.309147 5.442214 2.383130 0.000000 3.685366 3.002703 3.510924 3.595903 7.921232 6.094284 2.339187 5.716797 4.437198 0.000000 2.401625 2.346264 2.402160 4.228737 6.577749 5.329064 2.881813 4.370459 3.401467 1.408750 0.000000 1.396129 3.400787 3.058914 5.591685 5.817011 4.814800 4.218966 3.534899 2.661448 2.415739 1.394394 0.000000 4.157424 4.294297 4.721404 4.651793 8.494070 6.367239 3.509748 6.260063 4.808156 1.399698 2.419984 2.764472 0.000000 4.924593 3.058919 3.887226 2.227420 8.918817 6.975123 1.283479 6.811607 5.544330 1.485128 2.523120 3.788247 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6.965105 4.946376 5.983986 2.682098 11.044372 8.736093 2.811913 8.924100 7.515277 3.311194 4.589364 5.725915 3.605297 2.146933 5.909185 4.987994 5.105673 1.094090 7.763941 9.829082 8.587462 9.741629 5.831933 4.041172 11.406028 7.752880 3.076853 6.960598 5.525725 0.000000 6.575853 3.865536 5.439288 2.576053 10.642084 9.079419 2.758493 8.521987 7.552629 3.324564 4.284523 5.526528 4.023308 2.129460 5.978360 5.332567 4.453239 1.094102 7.516939 9.535605 8.691116 9.677964 4.588521 3.948208 10.804020 8.327261 3.852596 7.032779 6.043015 1.758886 0.000000 6.104736 4.374112 5.759722 3.721669 10.487458 8.702794 3.341856 8.244259 7.113856 2.684514 3.920840 4.869487 2.765187 2.156146 4.925377 4.014477 4.664479 1.088637 7.128864 9.307186 8.336635 9.418306 5.489696 5.147504 10.686439 7.851041 2.366800 5.924619 4.536972 1.780748 1.774609 0.000000 5.099852 7.652735 5.576935 9.405247 2.604297 2.613847 8.242595 3.380944 3.378285 7.715521 6.597188 5.931472 8.171964 8.642963 6.522174 7.640306 6.455474 10.118673 3.737988 2.171765 2.170363 1.080084 8.040102 9.219141 4.044970 4.054239 9.120501 6.327121 8.268868 10.628968 10.618505 10.398063 0.000000 5.471763 2.027576 3.729285 4.493570 8.282459 8.634732 4.255007 6.618857 6.853518 4.844003 4.369891 5.380453 6.121819 4.478063 6.553569 6.866679 3.236265 5.011791 6.247637 7.595148 7.795925 8.192602 1.087914 4.833275 8.057241 8.581740 6.719492 7.376416 7.887847 5.899503 4.423721 5.465739 9.082116 0.000000 5.250552 2.088707 2.700564 3.638062 7.675986 7.481228 3.387855 6.155628 6.041808 4.552137 4.021220 5.137123 5.946422 4.084644 6.404755 6.740249 2.658228 4.978744 5.703748 6.912451 6.809695 7.263591 1.091500 3.560160 7.733648 7.414152 6.568750 7.268127 7.808121 5.678713 4.589070 5.676887 8.057993 1.791149 0.000000 4.512396 2.094062 2.663285 5.193184 6.608313 7.433055 4.624597 5.164180 5.715589 5.005391 4.079298 4.813972 6.298807 5.015959 6.147158 6.782587 2.681125 5.959008 5.015987 6.024453 6.495239 6.689672 1.090879 5.278528 6.397460 7.634759 7.101555 6.827588 7.847838 6.834971 5.634347 6.406554 7.528120 1.791089 1.788691 0.000000 6.629625 3.910295 3.907598 2.089092 9.101325 7.530131 2.585575 7.620534 6.699532 4.785478 4.832173 6.119186 6.057457 3.784512 7.158433 7.123162 3.958549 4.574491 6.880565 8.160401 7.315774 8.063354 3.638163 1.093895 9.515122 7.093864 6.373029 8.139617 8.095658 4.762303 4.339785 5.586289 8.726386 4.121723 2.659235 4.396008 0.000000 7.079782 5.004428 4.663670 2.088955 9.632551 7.153833 2.593886 8.133435 6.712913 4.802361 5.145488 6.356994 5.822010 3.784025 7.161296 6.919414 4.711535 4.553840 7.212246 8.564036 7.244118 8.195354 5.126181 1.093842 10.261514 6.442255 5.958352 8.145178 7.768905 4.382246 4.652570 5.588451 8.791168 5.680817 4.256647 5.876773 1.791194 0.000000 8.058367 5.247556 5.548233 2.019550 10.802461 8.790909 3.225571 9.243213 8.093343 5.546788 5.989788 7.333678 6.625693 4.239053 8.180753 7.862273 5.407134 4.537289 8.389591 9.801631 8.736912 9.610684 5.102538 1.090708 11.254404 8.132658 6.651906 9.220118 8.720159 4.355107 4.242013 5.623895 10.258695 5.335290 4.212638 5.990195 1.788934 1.788427 0.000000 4.496157 6.367903 5.171644 9.587558 2.095956 6.196529 8.504590 2.680923 4.951125 7.844350 6.435890 5.857015 8.590066 8.730221 6.826154 8.149428 5.804709 10.011132 3.937146 2.712692 4.946630 4.016272 6.372117 9.586922 1.091367 7.277758 9.666962 6.684921 8.963385 10.869291 10.144785 10.166977 4.515667 7.123590 6.855404 5.443636 8.783434 9.674606 10.542686 0.000000 5.835001 8.104853 6.756592 11.200697 2.019550 6.696305 10.081173 3.746858 5.897300 9.341669 7.946986 7.207675 9.965072 10.310340 8.002093 9.371069 7.445135 11.628319 5.065074 3.249932 5.572213 4.356737 8.141231 11.149657 1.088731 7.958337 11.045746 7.674675 10.081188 12.453684 11.829636 11.756460 4.503998 8.908957 8.574980 7.213526 10.364571 11.139013 12.124010 1.788564 0.000000 4.506163 7.208150 6.093310 10.451948 2.096039 6.208355 9.237726 2.684768 4.957362 8.158924 6.798210 5.886447 8.635974 9.268679 6.537480 7.924816 6.545406 10.515409 3.944727 2.718119 4.956168 4.025635 7.513099 10.618419 1.091394 7.297215 9.715411 6.119538 8.572108 11.376369 10.781891 10.513022 4.528016 8.239988 8.085994 6.695693 9.929817 10.646363 11.629457 1.787211 1.788423 0.000000 5.903200 7.701829 5.901015 7.635383 6.696507 2.020194 6.596450 5.896534 3.737368 6.262180 5.928887 5.647547 6.334452 6.949646 5.741621 6.085414 6.393227 8.257586 5.053030 5.573811 3.247808 4.361159 8.481382 7.569023 7.962402 1.088668 6.878246 5.902567 6.479454 8.335778 9.051607 8.597441 4.519924 9.481713 8.215686 8.552491 7.626429 6.783993 8.538023 8.152130 8.715850 8.175646 0.000000 4.585603 6.838009 5.306548 7.290523 6.208652 2.096754 6.065259 4.960092 2.677109 5.139431 4.779855 4.231944 5.008549 6.119346 4.093078 4.506607 5.546029 7.387316 3.936084 4.957549 2.719740 4.029662 7.832214 7.534984 7.302451 1.091420 5.647991 4.160599 4.852663 7.606553 8.235813 7.536635 4.539812 8.769379 7.777950 7.916252 7.583355 6.936290 8.565674 7.498596 8.175864 7.302152 1.788496 0.000000 4.555335 5.932739 4.204653 6.007873 6.175063 2.096312 4.897572 4.927546 2.662622 4.637670 4.248767 4.184765 4.949104 5.286637 4.541941 4.905551 4.639476 6.667928 3.907497 4.925820 2.701925 4.003516 6.728245 6.017623 7.263191 1.091175 5.590996 4.952033 5.532648 6.851825 7.393910 7.060970 4.513901 7.711956 6.478077 6.865638 6.017855 5.359816 7.042521 7.242244 8.135581 7.478320 1.789259 1.786667 0.000000 C17H19N3O6 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1427,-.0127,-1.5511;1.8603,2.0397,-.9189;.2589,1.5141,.5755;4.5298,.7182,1.5129;-5.1743,1.3619,.0652;-2.7601,-1.959,2.305;3.3561,.2086,.951;-3.1336,.6699,-.7705;-1.9115,-1.0291,.3692;2.3571,-.9205,-.8376;1.1494,-.1955,-.858;.0226,-.7737,-1.4412;2.396,-2.1911,-1.4235;3.569,-.3838,-.1676;.0634,-2.0317,-2.0242;1.2599,-2.7418,-2.0093;1.0348,1.1901,-.298;4.9286,-.536,-.7862;-2.1024,-.1429,-.5922;-4.091,.5777,.1584;-2.8825,-1.0948,1.2882;-4.0237,-.3016,1.2375;1.8975,3.3919,-.4026;4.2241,1.3509,2.7626;-5.2609,2.2909,-1.0373;-1.561,-2.7624,2.3796;3.3176,-2.7604,-1.4052;-.8316,-2.4324,-2.4842;1.3062,-3.7285,-2.4552;5.5865,-1.117,-.133;5.3846,.4517,-.9026;4.8755,-1.0148,-1.7625;-4.8017,-.3585,1.9845;2.6314,3.9125,-1.014;2.2087,3.3814,.6435;.9173,3.8612,-.4972;3.5237,2.1785,2.6172;3.8064,.6292,3.4706;5.1758,1.7302,3.1368;-4.4338,3.0023,-1.0089;-6.208,2.8081,-.8931;-5.2622,1.7599,-1.9908;-1.6794,-3.3574,3.2835;-1.4773,-3.4131,1.5073;-.6762,-2.1284,2.4561; 0.3170963 0.1249117 0.1175228 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= 686 RedAO= T EigKep= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.52D-07 NBFU= 684 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.20949206628 -1275.20949207 1 1.270201271124e+03 -7.812852940184e+03 2.852364702705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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. PT1163.400S 2022-06-27T23:13:37.000 -19.18303 -19.17806 -19.17233 -19.17138 -19.17137 -19.12428 -14.36442 -14.31836 -14.31810 -10.31949 -10.31343 -10.28708 -10.28702 -10.25559 -10.22724 -10.21969 -10.21741 -10.21689 -10.21064 -10.21046 -10.20882 -10.19076 -10.18899 -10.18844 -10.17682 -10.17066 -1.12245 -1.11536 -1.09540 -1.09403 -1.09146 -1.03306 -0.98513 -0.90594 -0.90171 -0.87065 -0.80640 -0.78954 -0.77476 -0.74077 -0.73557 -0.72713 -0.69962 -0.68729 -0.68232 -0.64976 -0.63487 -0.61822 -0.59032 -0.57223 -0.56342 -0.55069 -0.54037 -0.52155 -0.52077 -0.50252 -0.49518 -0.49349 -0.49137 -0.48292 -0.47723 -0.47591 -0.47442 -0.47348 -0.46866 -0.44416 -0.44012 -0.43701 -0.42936 -0.42517 -0.42201 -0.41671 -0.40426 -0.40241 -0.39469 -0.38125 -0.37923 -0.37610 -0.37088 -0.36993 -0.36429 -0.36347 -0.35973 -0.35692 -0.33475 -0.31983 -0.31471 -0.30358 -0.29036 -0.28920 -0.28416 -0.28176 -0.26587 -0.24659 -0.24390 -0.05578 -0.03950 -0.01915 -0.01781 -0.00240 0.00288 0.01037 0.01304 0.01971 0.02165 0.02584 0.02963 0.03008 0.03541 0.03894 0.04178 0.04460 0.05066 0.05258 0.05615 0.05826 0.06342 0.06463 0.06577 0.06977 0.07221 0.07711 0.08198 0.08658 0.09096 0.09427 0.09626 0.10085 0.10646 0.10800 0.11073 0.11092 0.11429 0.11609 0.11982 0.12425 0.12696 0.12981 0.13520 0.13761 0.14109 0.14301 0.14560 0.14786 0.15185 0.15345 0.15511 0.15806 0.16046 0.16264 0.16348 0.16663 0.17100 0.17424 0.17457 0.17943 0.18326 0.18667 0.19181 0.19328 0.19552 0.19640 0.19891 0.20286 0.20430 0.20576 0.20968 0.21051 0.21661 0.21731 0.22099 0.22425 0.22656 0.22798 0.23187 0.23393 0.23465 0.24200 0.24445 0.24742 0.24852 0.25270 0.25409 0.25699 0.25946 0.26074 0.26444 0.26564 0.26758 0.27269 0.27473 0.27760 0.28190 0.28398 0.28685 0.28898 0.29183 0.29588 0.29952 0.30274 0.30481 0.30500 0.30973 0.31088 0.31649 0.32112 0.32310 0.32703 0.32937 0.33416 0.33589 0.34001 0.34260 0.34372 0.34545 0.35200 0.35216 0.35537 0.35838 0.36205 0.36408 0.36751 0.37305 0.37594 0.37864 0.37930 0.38739 0.39477 0.39608 0.40585 0.41152 0.41810 0.42107 0.42660 0.43115 0.43522 0.44435 0.44477 0.45084 0.45567 0.45845 0.46050 0.46396 0.46742 0.47021 0.48378 0.48583 0.49115 0.49642 0.49758 0.51165 0.51845 0.52373 0.52908 0.53460 0.53987 0.54674 0.55321 0.55780 0.56527 0.56770 0.57241 0.58083 0.58384 0.58958 0.59018 0.60628 0.60679 0.61169 0.61463 0.61722 0.62316 0.62966 0.63501 0.63993 0.64623 0.64832 0.65371 0.65683 0.66019 0.66856 0.67124 0.68041 0.68218 0.69260 0.69463 0.70102 0.70582 0.71054 0.71224 0.71632 0.72008 0.72306 0.72935 0.73372 0.73826 0.74366 0.74504 0.75613 0.75806 0.76197 0.76544 0.77216 0.77302 0.78468 0.78876 0.80180 0.80758 0.81181 0.81723 0.83172 0.83624 0.84675 0.84904 0.85539 0.87781 0.88158 0.89290 0.90385 0.90998 0.91377 0.91925 0.92876 0.94428 0.94892 0.95662 0.96159 0.96545 0.97152 0.98679 0.99455 0.99693 1.01093 1.01527 1.01634 1.02014 1.02257 1.02900 1.03248 1.04210 1.05347 1.05545 1.06454 1.07335 1.07803 1.08680 1.08826 1.09788 1.10490 1.10702 1.11297 1.12040 1.12742 1.14449 1.14884 1.15855 1.15974 1.16907 1.18783 1.19805 1.20461 1.21042 1.22203 1.23117 1.23249 1.24772 1.25262 1.27270 1.27643 1.28317 1.29426 1.30540 1.31447 1.33400 1.33815 1.34451 1.34937 1.35911 1.36734 1.36866 1.37099 1.38491 1.39634 1.40775 1.42011 1.42915 1.44756 1.44899 1.45395 1.45739 1.45811 1.46576 1.47452 1.47901 1.49046 1.50446 1.51521 1.51847 1.52346 1.53829 1.54223 1.54665 1.55196 1.55385 1.55973 1.56832 1.57001 1.58085 1.58264 1.59049 1.60142 1.60488 1.60711 1.61795 1.63032 1.63250 1.63466 1.64346 1.65530 1.66364 1.66819 1.67589 1.68286 1.68604 1.69014 1.70230 1.70801 1.71063 1.71444 1.71991 1.72219 1.73033 1.74106 1.74638 1.75276 1.76300 1.77369 1.78574 1.78958 1.79459 1.80191 1.80656 1.81093 1.83329 1.83921 1.84530 1.87107 1.87434 1.88136 1.90132 1.90666 1.91902 1.93325 1.93824 1.94412 1.95845 1.96135 1.96678 1.97896 1.98573 1.99238 2.00380 2.00679 2.01052 2.02313 2.03494 2.03857 2.05181 2.06514 2.08454 2.09630 2.10881 2.11000 2.11652 2.11791 2.12302 2.12618 2.13039 2.14809 2.15139 2.17560 2.18258 2.20377 2.21137 2.21437 2.22350 2.25054 2.26719 2.29538 2.30898 2.32547 2.34055 2.35485 2.35832 2.37359 2.39165 2.41383 2.43022 2.43439 2.43594 2.44865 2.45026 2.45484 2.46372 2.47835 2.48341 2.49944 2.51040 2.51305 2.53164 2.53475 2.53541 2.54216 2.54483 2.55029 2.55390 2.55912 2.57457 2.58881 2.60188 2.61186 2.62312 2.63037 2.64789 2.66574 2.67088 2.67512 2.68900 2.69488 2.71742 2.72598 2.73475 2.73939 2.75482 2.75870 2.76067 2.76536 2.77624 2.77992 2.78824 2.79047 2.80657 2.81106 2.81743 2.82639 2.83621 2.84098 2.84715 2.85040 2.85920 2.86728 2.88231 2.88998 2.89910 2.90035 2.91552 2.96033 2.97240 2.98470 2.99220 3.01074 3.01355 3.03481 3.04097 3.04410 3.04956 3.06530 3.08099 3.09843 3.10425 3.11893 3.12647 3.13505 3.13795 3.14994 3.17490 3.18617 3.21682 3.22206 3.22910 3.23546 3.23983 3.24955 3.26760 3.30282 3.32080 3.34640 3.36237 3.37193 3.38037 3.38374 3.40680 3.43368 3.45998 3.47824 3.52782 3.55495 3.56598 3.57536 3.61371 3.67458 3.68903 3.70796 3.78248 3.78732 3.78953 3.79579 3.79816 3.80039 3.80478 3.81724 3.83713 3.85334 3.88848 3.90017 3.95431 3.97599 3.98559 3.98839 4.00031 4.00740 4.04676 4.05895 4.07477 4.07688 4.12437 4.13683 4.14849 4.19411 4.23960 4.28099 4.30152 4.31581 4.45740 4.46396 4.61850 4.70676 4.84746 4.91605 5.00830 5.01653 5.02336 5.10889 5.13852 5.19067 5.25899 5.28769 5.35680 5.38356 5.40324 5.46545 5.47945 5.61857 5.73117 5.74166 5.83140 5.89654 5.97226 23.58556 23.73403 23.84529 23.89786 23.90757 23.91495 23.91989 23.92571 23.93051 23.93826 23.95055 23.96200 23.99053 24.06701 24.07762 24.10539 24.17635 35.57082 35.64743 35.71879 49.91110 49.92535 49.93484 49.97822 50.00289 50.01941 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.016548 0.071170 -0.228906 0.105673 -0.220134 -0.226336 -0.344637 -0.243488 0.006040 0.647866 0.919486 -0.625002 -0.527341 0.017441 0.369221 -0.224828 -0.960689 -0.774892 -0.363857 0.258788 0.421844 -0.539631 -0.196256 -0.251364 -0.253125 -0.221679 0.170803 0.171782 0.171860 0.196799 0.190652 0.177636 0.167761 0.177091 0.179788 0.184370 0.162581 0.166531 0.174006 0.178508 0.181887 0.177467 0.180345 0.175047 0.183176 0.00000 3.7883 -1.5224 -1.2116 4.2587 -133.7487 -123.5497 -145.4375 -2.9325 4.8677 3.2437 0.4966 10.6956 -11.1922 -2.9325 4.8677 3.2437 24.1861 34.1577 43.8937 19.4825 48.0659 -28.6589 24.0003 -9.0778 -13.1289 32.3430 -8283.4064 -2230.7305 -1853.0370 -244.1161 208.9623 28.1167 -28.1757 139.3380 5.8811 -1634.9971 -1634.2098 -643.3191 16.5713 35.9189 43.5108 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2022-06-27T00:00:00.000 0 Wavefunction pyriminobac_methyl_Z CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2094921 RMSD=4.435e-09 Dipole=-1.4446432,-0.726152,0.4394008 Quadrupole=1.0895153,7.9796383,-9.0691536,1.2279002,3.0812953,2.3266897 PG=C01 [X(C17H19N3O6)] 0 1.2840667657 -0.4545304982 1.3897253803 0 -1.7292316334 1.6590376447 1.6781874069 0 -0.299354654 1.5962062793 -0.0611838571 0 -4.6578474029 1.0504532576 -0.7381415596 0 5.1537008856 1.3667625253 -0.1800299052 0 2.4615025901 -1.210715126 -3.0051323502 0 -3.4424942926 0.4157814978 -0.4679163633 0 3.1968679327 0.4435375754 0.6324330312 0 1.8330195514 -0.8767812993 -0.808394549 0 -2.2867142732 -1.1623305308 0.8148667036 0 -1.0700372185 -0.4592113954 0.9143565909 0 0.0996623584 -1.1662953482 1.190345496 0 -2.2890409345 -2.5471649291 1.0182961209 0 -3.5506269866 -0.4714383155 0.4532064043 0 0.0954526198 -2.5382616594 1.3947234347 0 -1.1093115698 -3.228436808 1.3035636149 0 -0.9876004514 1.0294049354 0.7603627781 0 -4.8423175175 -0.8079433 1.1407744099 0 2.1378737796 -0.296986516 0.3392370989 0 4.0521934748 0.6289478552 -0.378515766 0 2.7034379266 -0.6685848365 -1.8037869635 0 3.8583629067 0.0905763071 -1.6493043742 0 -1.7939168221 3.101580082 1.5721152454 0 -4.4700546737 2.0145449637 -1.7825027768 0 5.3700890339 1.9463872218 1.1250894406 0 1.246293137 -1.9735195146 -3.179345518 0 -3.2181043838 -3.0983163059 0.9351826679 0 1.0251846979 -3.0427172992 1.6273858632 0 -1.1280202711 -4.3014724432 1.4544257386 0 -5.5743886294 -1.1874809941 0.4217084243 0 -5.2655485022 0.1012039721 1.5782505476 0 -4.6984339571 -1.5429736765 1.9308110634 0 4.5546010034 0.2562705977 -2.4582420927 0 -2.4515846837 3.4194543463 2.37833267 0 -2.2108106085 3.3842763673 0.6037893825 0 -0.8006263358 3.5358831514 1.6936570715 0 -3.7432122881 2.7749509594 -1.4823551432 0 -4.1406387588 1.5277082112 -2.7049807999 0 -5.4478563247 2.4735768778 -1.9336269537 0 4.5577713283 2.62739394 1.384805352 0 6.3068717683 2.4939294761 1.0358134934 0 5.4591674314 1.1671155241 1.883998232 0 1.2603684839 -2.2868394428 -4.2218567767 0 1.2402682197 -2.8454870067 -2.5229666618 0 0.3702169143 -1.3538490209 -2.9814504638 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2841,-.4545,1.3897;-1.7292,1.659,1.6782;-.2994,1.5962,-.0612;-4.6578,1.0505,-.7381;5.1537,1.3668,-.18;2.4615,-1.2107,-3.0051;-3.4425,.4158,-.4679;3.1969,.4435,.6324;1.833,-.8768,-.8084;-2.2867,-1.1623,.8149;-1.07,-.4592,.9144;.0997,-1.1663,1.1903;-2.289,-2.5472,1.0183;-3.5506,-.4714,.4532;.0955,-2.5383,1.3947;-1.1093,-3.2284,1.3036;-.9876,1.0294,.7604;-4.8423,-.8079,1.1408;2.1379,-.297,.3392;4.0522,.6289,-.3785;2.7034,-.6686,-1.8038;3.8584,.0906,-1.6493;-1.7939,3.1016,1.5721;-4.4701,2.0145,-1.7825;5.3701,1.9464,1.1251;1.2463,-1.9735,-3.1793;-3.2181,-3.0983,.9352;1.0252,-3.0427,1.6274;-1.128,-4.3015,1.4544;-5.5744,-1.1875,.4217;-5.2655,.1012,1.5783;-4.6984,-1.543,1.9308;4.5546,.2563,-2.4582;-2.4516,3.4195,2.3783;-2.2108,3.3843,.6038;-.8006,3.5359,1.6937;-3.7432,2.775,-1.4824;-4.1406,1.5277,-2.705;-5.4479,2.4736,-1.9336;4.5578,2.6274,1.3848;6.3069,2.4939,1.0358;5.4592,1.1671,1.884;1.2604,-2.2868,-4.2219;1.2403,-2.8455,-2.523;.3702,-1.3538,-2.9815; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 pyriminobac_methyl_Z CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 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 712 A 686 A 686 1088 712 95 95 2415.1130165638 45 45 45 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 -0.0450886005 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.691930 0.000000 2.969492 2.252534 0.000000 6.488385 3.845232 4.444387 0.000000 4.555799 7.135346 5.459174 9.832498 0.000000 4.612260 6.908778 4.916093 7.806233 4.676807 0.000000 5.152539 3.014418 3.382035 1.397467 8.653428 6.628736 0.000000 2.244733 5.180492 3.746108 7.996460 2.311198 4.063151 6.729983 0.000000 2.304642 5.030219 3.349778 6.771301 4.056508 2.309147 5.442214 2.383130 0.000000 3.685366 3.002703 3.510924 3.595903 7.921232 6.094284 2.339187 5.716797 4.437198 0.000000 2.401625 2.346264 2.402160 4.228737 6.577749 5.329064 2.881813 4.370459 3.401467 1.408750 0.000000 1.396129 3.400787 3.058914 5.591685 5.817011 4.814800 4.218966 3.534899 2.661448 2.415739 1.394394 0.000000 4.157424 4.294297 4.721404 4.651793 8.494070 6.367239 3.509748 6.260063 4.808156 1.399698 2.419984 2.764472 0.000000 4.924593 3.058919 3.887226 2.227420 8.918817 6.975123 1.283479 6.811607 5.544330 1.485128 2.523120 3.788247 2.493906 0.000000 2.398909 4.585537 4.401064 6.326282 6.581408 5.169072 4.971204 4.369324 3.260887 2.811430 2.431372 1.387112 2.414039 4.295592 0.000000 3.664729 4.940855 5.078951 5.921956 7.908365 5.948678 4.675704 5.698859 4.318329 2.427735 2.796718 2.393087 1.391859 3.779440 1.391441 0.000000 2.785432 1.337481 1.212388 3.964426 6.222036 5.576146 2.812776 4.227219 3.748392 2.548406 1.498829 2.487594 3.814725 2.985964 3.782018 4.294077 0.000000 6.141617 4.008255 5.278556 2.649149 10.314759 8.408124 2.458637 8.151878 6.954432 2.600560 3.795126 4.955203 3.091782 1.501483 5.238327 4.452036 4.287121 0.000000 1.362840 4.535782 3.112009 7.011288 3.483233 3.482017 5.683313 1.325069 1.321422 4.533434 3.263092 2.373687 5.012185 5.692316 3.210740 4.479681 3.421294 7.044616 0.000000 3.458775 6.222217 4.469033 8.727646 1.340554 3.579633 7.498252 1.337152 2.716017 6.694370 5.393779 4.615921 7.228418 7.726933 5.369487 6.659575 5.182368 9.137025 2.244358 0.000000 3.501279 6.098404 4.145203 7.634082 3.575334 1.340026 6.382232 2.723134 1.338574 5.657097 4.655240 3.999024 6.034738 6.651783 4.530756 5.544865 4.804352 8.101129 2.247332 2.352473 0.000000 4.019931 6.689805 4.698475 8.618435 2.337802 2.341548 7.402969 2.401767 2.396857 6.738241 5.582450 4.875568 7.201690 7.722017 5.507848 6.664313 5.492837 9.181161 2.657929 1.393671 1.390698 0.000000 4.706716 1.447883 2.677225 4.212660 7.372177 7.593134 3.754071 5.732026 5.886328 4.358579 3.692680 4.684672 5.697384 4.135752 5.950546 6.372591 2.367065 4.976261 5.341275 6.640473 6.770307 7.168818 0.000000 7.019208 4.428868 4.531301 1.433677 9.777741 7.742326 2.310858 8.190341 7.002671 4.648208 4.995262 6.311726 5.780181 3.467543 7.187953 6.950342 4.423138 4.080511 7.315031 8.747558 7.658893 8.548797 4.426830 0.000000 4.746579 7.126629 5.802798 10.238840 1.444342 5.957004 9.085265 2.687779 4.921331 8.269643 6.877975 6.121311 8.880636 9.266956 6.928677 8.294172 6.433824 10.577326 4.012170 2.394436 4.746306 3.664234 7.270301 10.260953 0.000000 4.815097 6.756097 4.985469 7.068434 5.951572 1.445322 5.919910 4.916967 2.677404 5.393876 4.941347 4.589180 5.517957 6.201784 4.750313 5.217295 5.434072 7.556003 3.998262 4.742421 2.391294 3.663936 7.587878 7.108619 7.134390 0.000000 5.240778 5.039962 5.616973 4.699485 9.553416 7.165686 3.790504 7.334048 5.786980 2.151744 3.402867 3.847777 1.083436 2.691349 3.391828 2.144678 4.695082 2.815341 6.073640 8.274994 6.962055 8.180770 6.393177 5.924065 9.962036 6.174573 0.000000 2.611937 5.449394 5.111290 7.392335 6.305149 5.184541 6.025916 4.226123 3.358110 3.894190 3.401892 2.137418 3.405973 5.378497 1.083055 2.166893 4.624415 6.297506 3.230548 5.164063 4.497331 5.346132 6.760383 8.209805 6.634882 4.929172 4.299737 0.000000 4.541070 5.994932 6.145435 6.775702 8.617445 6.505775 5.595058 6.472669 5.061287 3.406731 3.880465 3.377318 2.148435 4.641188 2.146943 1.083750 5.377703 5.108730 5.286361 7.382637 6.204345 7.333979 7.433872 7.844678 9.020512 5.703382 2.466911 2.500134 0.000000 6.965105 4.946376 5.983986 2.682098 11.044372 8.736093 2.811913 8.924100 7.515277 3.311194 4.589364 5.725915 3.605297 2.146933 5.909185 4.987994 5.105673 1.094090 7.763941 9.829082 8.587462 9.741629 5.831933 4.041172 11.406028 7.752880 3.076853 6.960598 5.525725 0.000000 6.575853 3.865536 5.439288 2.576053 10.642084 9.079419 2.758493 8.521987 7.552629 3.324564 4.284523 5.526528 4.023308 2.129460 5.978360 5.332567 4.453239 1.094102 7.516939 9.535605 8.691116 9.677964 4.588521 3.948208 10.804020 8.327261 3.852596 7.032779 6.043015 1.758886 0.000000 6.104736 4.374112 5.759722 3.721669 10.487458 8.702794 3.341856 8.244259 7.113856 2.684514 3.920840 4.869487 2.765187 2.156146 4.925377 4.014477 4.664479 1.088637 7.128864 9.307186 8.336635 9.418306 5.489696 5.147504 10.686439 7.851041 2.366800 5.924619 4.536972 1.780748 1.774609 0.000000 5.099852 7.652735 5.576935 9.405247 2.604297 2.613847 8.242595 3.380944 3.378285 7.715521 6.597188 5.931472 8.171964 8.642963 6.522174 7.640306 6.455474 10.118673 3.737988 2.171765 2.170363 1.080084 8.040102 9.219141 4.044970 4.054239 9.120501 6.327121 8.268868 10.628968 10.618505 10.398063 0.000000 5.471763 2.027576 3.729285 4.493570 8.282459 8.634732 4.255007 6.618857 6.853518 4.844003 4.369891 5.380453 6.121819 4.478063 6.553569 6.866679 3.236265 5.011791 6.247637 7.595148 7.795925 8.192602 1.087914 4.833275 8.057241 8.581740 6.719492 7.376416 7.887847 5.899503 4.423721 5.465739 9.082116 0.000000 5.250552 2.088707 2.700564 3.638062 7.675986 7.481228 3.387855 6.155628 6.041808 4.552137 4.021220 5.137123 5.946422 4.084644 6.404755 6.740249 2.658228 4.978744 5.703748 6.912451 6.809695 7.263591 1.091500 3.560160 7.733648 7.414152 6.568750 7.268127 7.808121 5.678713 4.589070 5.676887 8.057993 1.791149 0.000000 4.512396 2.094062 2.663285 5.193184 6.608313 7.433055 4.624597 5.164180 5.715589 5.005391 4.079298 4.813972 6.298807 5.015959 6.147158 6.782587 2.681125 5.959008 5.015987 6.024453 6.495239 6.689672 1.090879 5.278528 6.397460 7.634759 7.101555 6.827588 7.847838 6.834971 5.634347 6.406554 7.528120 1.791089 1.788691 0.000000 6.629625 3.910295 3.907598 2.089092 9.101325 7.530131 2.585575 7.620534 6.699532 4.785478 4.832173 6.119186 6.057457 3.784512 7.158433 7.123162 3.958549 4.574491 6.880565 8.160401 7.315774 8.063354 3.638163 1.093895 9.515122 7.093864 6.373029 8.139617 8.095658 4.762303 4.339785 5.586289 8.726386 4.121723 2.659235 4.396008 0.000000 7.079782 5.004428 4.663670 2.088955 9.632551 7.153833 2.593886 8.133435 6.712913 4.802361 5.145488 6.356994 5.822010 3.784025 7.161296 6.919414 4.711535 4.553840 7.212246 8.564036 7.244118 8.195354 5.126181 1.093842 10.261514 6.442255 5.958352 8.145178 7.768905 4.382246 4.652570 5.588451 8.791168 5.680817 4.256647 5.876773 1.791194 0.000000 8.058367 5.247556 5.548233 2.019550 10.802461 8.790909 3.225571 9.243213 8.093343 5.546788 5.989788 7.333678 6.625693 4.239053 8.180753 7.862273 5.407134 4.537289 8.389591 9.801631 8.736912 9.610684 5.102538 1.090708 11.254404 8.132658 6.651906 9.220118 8.720159 4.355107 4.242013 5.623895 10.258695 5.335290 4.212638 5.990195 1.788934 1.788427 0.000000 4.496157 6.367903 5.171644 9.587558 2.095956 6.196529 8.504590 2.680923 4.951125 7.844350 6.435890 5.857015 8.590066 8.730221 6.826154 8.149428 5.804709 10.011132 3.937146 2.712692 4.946630 4.016272 6.372117 9.586922 1.091367 7.277758 9.666962 6.684921 8.963385 10.869291 10.144785 10.166977 4.515667 7.123590 6.855404 5.443636 8.783434 9.674606 10.542686 0.000000 5.835001 8.104853 6.756592 11.200697 2.019550 6.696305 10.081173 3.746858 5.897300 9.341669 7.946986 7.207675 9.965072 10.310340 8.002093 9.371069 7.445135 11.628319 5.065074 3.249932 5.572213 4.356737 8.141231 11.149657 1.088731 7.958337 11.045746 7.674675 10.081188 12.453684 11.829636 11.756460 4.503998 8.908957 8.574980 7.213526 10.364571 11.139013 12.124010 1.788564 0.000000 4.506163 7.208150 6.093310 10.451948 2.096039 6.208355 9.237726 2.684768 4.957362 8.158924 6.798210 5.886447 8.635974 9.268679 6.537480 7.924816 6.545406 10.515409 3.944727 2.718119 4.956168 4.025635 7.513099 10.618419 1.091394 7.297215 9.715411 6.119538 8.572108 11.376369 10.781891 10.513022 4.528016 8.239988 8.085994 6.695693 9.929817 10.646363 11.629457 1.787211 1.788423 0.000000 5.903200 7.701829 5.901015 7.635383 6.696507 2.020194 6.596450 5.896534 3.737368 6.262180 5.928887 5.647547 6.334452 6.949646 5.741621 6.085414 6.393227 8.257586 5.053030 5.573811 3.247808 4.361159 8.481382 7.569023 7.962402 1.088668 6.878246 5.902567 6.479454 8.335778 9.051607 8.597441 4.519924 9.481713 8.215686 8.552491 7.626429 6.783993 8.538023 8.152130 8.715850 8.175646 0.000000 4.585603 6.838009 5.306548 7.290523 6.208652 2.096754 6.065259 4.960092 2.677109 5.139431 4.779855 4.231944 5.008549 6.119346 4.093078 4.506607 5.546029 7.387316 3.936084 4.957549 2.719740 4.029662 7.832214 7.534984 7.302451 1.091420 5.647991 4.160599 4.852663 7.606553 8.235813 7.536635 4.539812 8.769379 7.777950 7.916252 7.583355 6.936290 8.565674 7.498596 8.175864 7.302152 1.788496 0.000000 4.555335 5.932739 4.204653 6.007873 6.175063 2.096312 4.897572 4.927546 2.662622 4.637670 4.248767 4.184765 4.949104 5.286637 4.541941 4.905551 4.639476 6.667928 3.907497 4.925820 2.701925 4.003516 6.728245 6.017623 7.263191 1.091175 5.590996 4.952033 5.532648 6.851825 7.393910 7.060970 4.513901 7.711956 6.478077 6.865638 6.017855 5.359816 7.042521 7.242244 8.135581 7.478320 1.789259 1.786667 0.000000 C17H19N3O6 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1427,-.0127,-1.5511;1.8603,2.0397,-.9189;.2589,1.5141,.5755;4.5298,.7182,1.5129;-5.1743,1.3619,.0652;-2.7601,-1.959,2.305;3.3561,.2086,.951;-3.1336,.6699,-.7705;-1.9115,-1.0291,.3692;2.3571,-.9205,-.8376;1.1494,-.1955,-.858;.0226,-.7737,-1.4412;2.396,-2.1911,-1.4235;3.569,-.3838,-.1676;.0634,-2.0317,-2.0242;1.2599,-2.7418,-2.0093;1.0348,1.1901,-.298;4.9286,-.536,-.7862;-2.1024,-.1429,-.5922;-4.091,.5777,.1584;-2.8825,-1.0948,1.2882;-4.0237,-.3016,1.2375;1.8975,3.3919,-.4026;4.2241,1.3509,2.7626;-5.2609,2.2909,-1.0373;-1.561,-2.7624,2.3796;3.3176,-2.7604,-1.4052;-.8316,-2.4324,-2.4842;1.3062,-3.7285,-2.4552;5.5865,-1.117,-.133;5.3846,.4517,-.9026;4.8755,-1.0148,-1.7625;-4.8017,-.3585,1.9845;2.6314,3.9125,-1.014;2.2087,3.3814,.6435;.9173,3.8612,-.4972;3.5237,2.1785,2.6172;3.8064,.6292,3.4706;5.1758,1.7302,3.1368;-4.4338,3.0023,-1.0089;-6.208,2.8081,-.8931;-5.2622,1.7599,-1.9908;-1.6794,-3.3574,3.2835;-1.4773,-3.4131,1.5073;-.6762,-2.1284,2.4561; 0.3170963 0.1249117 0.1175228 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= 686 RedAO= T EigKep= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.52D-07 NBFU= 684 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.20949206628 -1275.20949206629 -0.000000000010 -1275.20949207 2 1.270201271187e+03 -7.812852940022e+03 2.852364702478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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 4.5306 273.66 0.1841 0.000 93 96 -0.15644 93 97 0.10389 95 96 0.61487 95 97 0.24840 -1275.04299424 2 Singlet-A 4.6637 265.85 0.0079 0.000 94 96 0.67587 95 96 0.15682 3 Singlet-A 4.7958 258.53 0.1161 0.000 93 96 -0.41869 94 96 0.15746 94 97 -0.10055 95 96 -0.27752 95 97 0.44192 4 Singlet-A 5.0357 246.21 0.0099 0.000 94 97 0.65033 95 97 0.24139 5 Singlet-A 5.1082 242.72 0.1590 0.000 90 96 0.19099 93 96 0.45121 94 97 -0.20970 95 97 0.37795 95 100 -0.11182 6 Singlet-A 5.2532 236.02 0.0222 0.000 89 96 0.14075 90 96 0.60018 90 97 -0.10258 92 96 0.19592 93 96 -0.12431 95 97 -0.11876 7 Singlet-A 5.3483 231.82 0.0859 0.000 88 96 0.18923 88 97 0.18361 88 100 -0.10371 89 96 -0.13942 92 96 0.35466 92 97 0.15114 93 97 0.41052 93 100 -0.11309 94 98 -0.10235 95 98 -0.11383 8 Singlet-A 5.4050 229.39 0.1382 0.000 91 96 0.10665 91 98 0.19076 91 99 0.16623 93 97 -0.10661 94 98 -0.33910 94 99 0.42061 95 98 -0.22241 95 99 0.20055 9 Singlet-A 5.5032 225.30 0.0546 0.000 89 96 0.13999 90 96 -0.12766 91 96 0.14073 92 96 0.36252 92 98 0.14884 93 97 -0.28190 93 98 -0.14969 95 98 0.32558 95 99 0.17695 10 Singlet-A 5.5951 221.59 0.1036 0.000 88 96 0.14635 91 96 0.22647 92 96 0.13333 92 98 -0.10221 93 97 -0.23425 94 98 0.39263 94 99 0.16001 95 98 -0.33387 95 99 -0.15149 PT55349.600S 2022-06-27T23:52:11.000 -19.18303 -19.17806 -19.17233 -19.17138 -19.17137 -19.12428 -14.36442 -14.31836 -14.31810 -10.31949 -10.31343 -10.28708 -10.28702 -10.25559 -10.22724 -10.21969 -10.21741 -10.21689 -10.21064 -10.21046 -10.20882 -10.19076 -10.18899 -10.18844 -10.17682 -10.17066 -1.12245 -1.11536 -1.09540 -1.09403 -1.09146 -1.03306 -0.98513 -0.90594 -0.90171 -0.87065 -0.80640 -0.78954 -0.77476 -0.74077 -0.73557 -0.72713 -0.69962 -0.68729 -0.68232 -0.64976 -0.63487 -0.61822 -0.59032 -0.57223 -0.56342 -0.55069 -0.54037 -0.52155 -0.52077 -0.50252 -0.49518 -0.49349 -0.49137 -0.48292 -0.47723 -0.47591 -0.47442 -0.47348 -0.46866 -0.44416 -0.44012 -0.43701 -0.42936 -0.42517 -0.42201 -0.41671 -0.40426 -0.40241 -0.39469 -0.38125 -0.37923 -0.37610 -0.37088 -0.36993 -0.36429 -0.36347 -0.35973 -0.35692 -0.33475 -0.31983 -0.31471 -0.30358 -0.29036 -0.28920 -0.28416 -0.28176 -0.26587 -0.24659 -0.24390 -0.05578 -0.03950 -0.01915 -0.01781 -0.00240 0.00288 0.01037 0.01304 0.01971 0.02165 0.02584 0.02963 0.03008 0.03541 0.03894 0.04178 0.04460 0.05066 0.05258 0.05615 0.05826 0.06342 0.06463 0.06577 0.06977 0.07221 0.07711 0.08198 0.08658 0.09096 0.09427 0.09626 0.10085 0.10646 0.10800 0.11073 0.11092 0.11429 0.11609 0.11982 0.12425 0.12696 0.12981 0.13520 0.13761 0.14109 0.14301 0.14560 0.14786 0.15185 0.15345 0.15511 0.15806 0.16046 0.16264 0.16348 0.16663 0.17100 0.17424 0.17457 0.17943 0.18326 0.18667 0.19181 0.19328 0.19552 0.19640 0.19891 0.20286 0.20430 0.20576 0.20968 0.21051 0.21661 0.21731 0.22099 0.22425 0.22656 0.22798 0.23187 0.23393 0.23465 0.24200 0.24445 0.24742 0.24852 0.25270 0.25409 0.25699 0.25946 0.26074 0.26444 0.26564 0.26758 0.27269 0.27473 0.27760 0.28190 0.28398 0.28685 0.28898 0.29183 0.29588 0.29952 0.30274 0.30481 0.30500 0.30973 0.31088 0.31649 0.32112 0.32310 0.32703 0.32937 0.33416 0.33589 0.34001 0.34260 0.34372 0.34545 0.35200 0.35216 0.35537 0.35838 0.36205 0.36408 0.36751 0.37305 0.37594 0.37864 0.37930 0.38739 0.39477 0.39608 0.40585 0.41152 0.41810 0.42107 0.42660 0.43115 0.43522 0.44435 0.44477 0.45084 0.45567 0.45845 0.46050 0.46396 0.46742 0.47021 0.48378 0.48583 0.49115 0.49642 0.49758 0.51165 0.51845 0.52373 0.52908 0.53460 0.53987 0.54674 0.55321 0.55780 0.56527 0.56770 0.57241 0.58083 0.58384 0.58958 0.59018 0.60628 0.60679 0.61169 0.61463 0.61722 0.62316 0.62966 0.63501 0.63993 0.64623 0.64832 0.65371 0.65683 0.66019 0.66856 0.67124 0.68041 0.68218 0.69260 0.69463 0.70102 0.70582 0.71054 0.71224 0.71632 0.72008 0.72306 0.72935 0.73372 0.73826 0.74366 0.74504 0.75613 0.75806 0.76197 0.76544 0.77216 0.77302 0.78468 0.78876 0.80180 0.80758 0.81181 0.81723 0.83172 0.83624 0.84675 0.84904 0.85539 0.87781 0.88158 0.89290 0.90385 0.90998 0.91377 0.91925 0.92876 0.94428 0.94892 0.95662 0.96159 0.96545 0.97152 0.98679 0.99455 0.99693 1.01093 1.01527 1.01634 1.02014 1.02257 1.02900 1.03248 1.04210 1.05347 1.05545 1.06454 1.07335 1.07803 1.08680 1.08826 1.09788 1.10490 1.10702 1.11297 1.12040 1.12742 1.14449 1.14884 1.15855 1.15974 1.16907 1.18783 1.19805 1.20461 1.21042 1.22203 1.23117 1.23249 1.24772 1.25262 1.27270 1.27643 1.28317 1.29426 1.30540 1.31447 1.33400 1.33815 1.34451 1.34937 1.35911 1.36734 1.36866 1.37099 1.38491 1.39634 1.40775 1.42011 1.42915 1.44756 1.44899 1.45395 1.45739 1.45811 1.46576 1.47452 1.47901 1.49046 1.50446 1.51521 1.51847 1.52346 1.53829 1.54223 1.54665 1.55196 1.55385 1.55973 1.56832 1.57001 1.58085 1.58264 1.59049 1.60142 1.60488 1.60711 1.61795 1.63032 1.63250 1.63466 1.64346 1.65530 1.66364 1.66819 1.67589 1.68286 1.68604 1.69014 1.70230 1.70801 1.71063 1.71444 1.71991 1.72219 1.73033 1.74106 1.74638 1.75276 1.76300 1.77369 1.78574 1.78958 1.79459 1.80191 1.80656 1.81093 1.83329 1.83921 1.84530 1.87107 1.87434 1.88136 1.90132 1.90666 1.91902 1.93325 1.93824 1.94412 1.95845 1.96135 1.96678 1.97896 1.98573 1.99238 2.00380 2.00679 2.01052 2.02313 2.03494 2.03857 2.05181 2.06514 2.08454 2.09630 2.10881 2.11000 2.11652 2.11791 2.12302 2.12618 2.13039 2.14809 2.15139 2.17560 2.18258 2.20377 2.21137 2.21437 2.22350 2.25054 2.26719 2.29538 2.30898 2.32547 2.34055 2.35485 2.35832 2.37359 2.39165 2.41383 2.43022 2.43439 2.43594 2.44865 2.45026 2.45484 2.46372 2.47835 2.48341 2.49944 2.51040 2.51305 2.53164 2.53475 2.53541 2.54216 2.54483 2.55029 2.55390 2.55912 2.57457 2.58881 2.60188 2.61186 2.62312 2.63037 2.64789 2.66574 2.67088 2.67512 2.68900 2.69488 2.71742 2.72598 2.73475 2.73939 2.75482 2.75870 2.76067 2.76536 2.77624 2.77992 2.78824 2.79047 2.80657 2.81106 2.81743 2.82639 2.83621 2.84098 2.84715 2.85040 2.85920 2.86728 2.88231 2.88998 2.89910 2.90035 2.91552 2.96033 2.97240 2.98470 2.99220 3.01074 3.01355 3.03481 3.04097 3.04410 3.04956 3.06530 3.08099 3.09843 3.10425 3.11893 3.12647 3.13505 3.13795 3.14994 3.17490 3.18617 3.21682 3.22206 3.22910 3.23546 3.23983 3.24955 3.26760 3.30282 3.32080 3.34640 3.36237 3.37193 3.38037 3.38374 3.40680 3.43368 3.45998 3.47824 3.52782 3.55495 3.56598 3.57536 3.61371 3.67458 3.68903 3.70796 3.78248 3.78732 3.78953 3.79579 3.79816 3.80039 3.80478 3.81724 3.83713 3.85334 3.88848 3.90017 3.95431 3.97599 3.98559 3.98839 4.00031 4.00740 4.04676 4.05895 4.07477 4.07688 4.12437 4.13683 4.14849 4.19411 4.23960 4.28099 4.30152 4.31581 4.45740 4.46396 4.61850 4.70676 4.84746 4.91605 5.00830 5.01653 5.02336 5.10889 5.13852 5.19067 5.25899 5.28769 5.35680 5.38356 5.40324 5.46545 5.47945 5.61857 5.73117 5.74166 5.83140 5.89654 5.97226 23.58556 23.73403 23.84529 23.89786 23.90757 23.91495 23.91989 23.92571 23.93051 23.93826 23.95055 23.96200 23.99053 24.06701 24.07762 24.10539 24.17635 35.57082 35.64743 35.71879 49.91110 49.92535 49.93484 49.97822 50.00289 50.01941 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.016548 0.071170 -0.228906 0.105673 -0.220134 -0.226336 -0.344637 -0.243488 0.006040 0.647866 0.919486 -0.625002 -0.527341 0.017441 0.369221 -0.224828 -0.960689 -0.774892 -0.363857 0.258788 0.421844 -0.539631 -0.196256 -0.251364 -0.253125 -0.221679 0.170803 0.171782 0.171860 0.196799 0.190652 0.177636 0.167761 0.177091 0.179788 0.184370 0.162581 0.166531 0.174006 0.178508 0.181887 0.177467 0.180345 0.175047 0.183176 0.00000 3.7883 -1.5224 -1.2116 4.2587 -133.7487 -123.5497 -145.4375 -2.9325 4.8677 3.2437 0.4966 10.6956 -11.1922 -2.9325 4.8677 3.2437 24.1861 34.1577 43.8937 19.4825 48.0659 -28.6589 24.0003 -9.0778 -13.1289 32.3430 -8283.4064 -2230.7305 -1853.0370 -244.1161 208.9623 28.1167 -28.1757 139.3380 5.8811 -1634.9971 -1634.2097 -643.3191 16.5713 35.9189 43.5108 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2022-06-27T00:00:00.000 0 Electronic spectrum pyriminobac_methyl_Z CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2094921 RMSD=2.548e-10 PG=C01 [X(C17H19N3O6)] 0 1.2840667657 -0.4545304982 1.3897253803 0 -1.7292316334 1.6590376447 1.6781874069 0 -0.299354654 1.5962062793 -0.0611838571 0 -4.6578474029 1.0504532576 -0.7381415596 0 5.1537008856 1.3667625253 -0.1800299052 0 2.4615025901 -1.210715126 -3.0051323502 0 -3.4424942926 0.4157814978 -0.4679163633 0 3.1968679327 0.4435375754 0.6324330312 0 1.8330195514 -0.8767812993 -0.808394549 0 -2.2867142732 -1.1623305308 0.8148667036 0 -1.0700372185 -0.4592113954 0.9143565909 0 0.0996623584 -1.1662953482 1.190345496 0 -2.2890409345 -2.5471649291 1.0182961209 0 -3.5506269866 -0.4714383155 0.4532064043 0 0.0954526198 -2.5382616594 1.3947234347 0 -1.1093115698 -3.228436808 1.3035636149 0 -0.9876004514 1.0294049354 0.7603627781 0 -4.8423175175 -0.8079433 1.1407744099 0 2.1378737796 -0.296986516 0.3392370989 0 4.0521934748 0.6289478552 -0.378515766 0 2.7034379266 -0.6685848365 -1.8037869635 0 3.8583629067 0.0905763071 -1.6493043742 0 -1.7939168221 3.101580082 1.5721152454 0 -4.4700546737 2.0145449637 -1.7825027768 0 5.3700890339 1.9463872218 1.1250894406 0 1.246293137 -1.9735195146 -3.179345518 0 -3.2181043838 -3.0983163059 0.9351826679 0 1.0251846979 -3.0427172992 1.6273858632 0 -1.1280202711 -4.3014724432 1.4544257386 0 -5.5743886294 -1.1874809941 0.4217084243 0 -5.2655485022 0.1012039721 1.5782505476 0 -4.6984339571 -1.5429736765 1.9308110634 0 4.5546010034 0.2562705977 -2.4582420927 0 -2.4515846837 3.4194543463 2.37833267 0 -2.2108106085 3.3842763673 0.6037893825 0 -0.8006263358 3.5358831514 1.6936570715 0 -3.7432122881 2.7749509594 -1.4823551432 0 -4.1406387588 1.5277082112 -2.7049807999 0 -5.4478563247 2.4735768778 -1.9336269537 0 4.5577713283 2.62739394 1.384805352 0 6.3068717683 2.4939294761 1.0358134934 0 5.4591674314 1.1671155241 1.883998232 0 1.2603684839 -2.2868394428 -4.2218567767 0 1.2402682197 -2.8454870067 -2.5229666618 0 0.3702169143 -1.3538490209 -2.9814504638 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2841,-.4545,1.3897;-1.7292,1.659,1.6782;-.2994,1.5962,-.0612;-4.6578,1.0505,-.7381;5.1537,1.3668,-.18;2.4615,-1.2107,-3.0051;-3.4425,.4158,-.4679;3.1969,.4435,.6324;1.833,-.8768,-.8084;-2.2867,-1.1623,.8149;-1.07,-.4592,.9144;.0997,-1.1663,1.1903;-2.289,-2.5472,1.0183;-3.5506,-.4714,.4532;.0955,-2.5383,1.3947;-1.1093,-3.2284,1.3036;-.9876,1.0294,.7604;-4.8423,-.8079,1.1408;2.1379,-.297,.3392;4.0522,.6289,-.3785;2.7034,-.6686,-1.8038;3.8584,.0906,-1.6493;-1.7939,3.1016,1.5721;-4.4701,2.0145,-1.7825;5.3701,1.9464,1.1251;1.2463,-1.9735,-3.1793;-3.2181,-3.0983,.9352;1.0252,-3.0427,1.6274;-1.128,-4.3015,1.4544;-5.5744,-1.1875,.4217;-5.2655,.1012,1.5783;-4.6984,-1.543,1.9308;4.5546,.2563,-2.4582;-2.4516,3.4195,2.3783;-2.2108,3.3843,.6038;-.8006,3.5359,1.6937;-3.7432,2.775,-1.4824;-4.1406,1.5277,-2.705;-5.4479,2.4736,-1.9336;4.5578,2.6274,1.3848;6.3069,2.4939,1.0358;5.4592,1.1671,1.884;1.2604,-2.2868,-4.2219;1.2403,-2.8455,-2.523;.3702,-1.3538,-2.9815; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyriminobac_methyl_Z CONF44 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 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 1341 A 1185 A 1185 1717 1341 95 95 2415.1130165638 45 45 45 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 -0.0450886005 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.691930 0.000000 2.969492 2.252534 0.000000 6.488385 3.845232 4.444387 0.000000 4.555799 7.135346 5.459174 9.832498 0.000000 4.612260 6.908778 4.916093 7.806233 4.676807 0.000000 5.152539 3.014418 3.382035 1.397467 8.653428 6.628736 0.000000 2.244733 5.180492 3.746108 7.996460 2.311198 4.063151 6.729983 0.000000 2.304642 5.030219 3.349778 6.771301 4.056508 2.309147 5.442214 2.383130 0.000000 3.685366 3.002703 3.510924 3.595903 7.921232 6.094284 2.339187 5.716797 4.437198 0.000000 2.401625 2.346264 2.402160 4.228737 6.577749 5.329064 2.881813 4.370459 3.401467 1.408750 0.000000 1.396129 3.400787 3.058914 5.591685 5.817011 4.814800 4.218966 3.534899 2.661448 2.415739 1.394394 0.000000 4.157424 4.294297 4.721404 4.651793 8.494070 6.367239 3.509748 6.260063 4.808156 1.399698 2.419984 2.764472 0.000000 4.924593 3.058919 3.887226 2.227420 8.918817 6.975123 1.283479 6.811607 5.544330 1.485128 2.523120 3.788247 2.493906 0.000000 2.398909 4.585537 4.401064 6.326282 6.581408 5.169072 4.971204 4.369324 3.260887 2.811430 2.431372 1.387112 2.414039 4.295592 0.000000 3.664729 4.940855 5.078951 5.921956 7.908365 5.948678 4.675704 5.698859 4.318329 2.427735 2.796718 2.393087 1.391859 3.779440 1.391441 0.000000 2.785432 1.337481 1.212388 3.964426 6.222036 5.576146 2.812776 4.227219 3.748392 2.548406 1.498829 2.487594 3.814725 2.985964 3.782018 4.294077 0.000000 6.141617 4.008255 5.278556 2.649149 10.314759 8.408124 2.458637 8.151878 6.954432 2.600560 3.795126 4.955203 3.091782 1.501483 5.238327 4.452036 4.287121 0.000000 1.362840 4.535782 3.112009 7.011288 3.483233 3.482017 5.683313 1.325069 1.321422 4.533434 3.263092 2.373687 5.012185 5.692316 3.210740 4.479681 3.421294 7.044616 0.000000 3.458775 6.222217 4.469033 8.727646 1.340554 3.579633 7.498252 1.337152 2.716017 6.694370 5.393779 4.615921 7.228418 7.726933 5.369487 6.659575 5.182368 9.137025 2.244358 0.000000 3.501279 6.098404 4.145203 7.634082 3.575334 1.340026 6.382232 2.723134 1.338574 5.657097 4.655240 3.999024 6.034738 6.651783 4.530756 5.544865 4.804352 8.101129 2.247332 2.352473 0.000000 4.019931 6.689805 4.698475 8.618435 2.337802 2.341548 7.402969 2.401767 2.396857 6.738241 5.582450 4.875568 7.201690 7.722017 5.507848 6.664313 5.492837 9.181161 2.657929 1.393671 1.390698 0.000000 4.706716 1.447883 2.677225 4.212660 7.372177 7.593134 3.754071 5.732026 5.886328 4.358579 3.692680 4.684672 5.697384 4.135752 5.950546 6.372591 2.367065 4.976261 5.341275 6.640473 6.770307 7.168818 0.000000 7.019208 4.428868 4.531301 1.433677 9.777741 7.742326 2.310858 8.190341 7.002671 4.648208 4.995262 6.311726 5.780181 3.467543 7.187953 6.950342 4.423138 4.080511 7.315031 8.747558 7.658893 8.548797 4.426830 0.000000 4.746579 7.126629 5.802798 10.238840 1.444342 5.957004 9.085265 2.687779 4.921331 8.269643 6.877975 6.121311 8.880636 9.266956 6.928677 8.294172 6.433824 10.577326 4.012170 2.394436 4.746306 3.664234 7.270301 10.260953 0.000000 4.815097 6.756097 4.985469 7.068434 5.951572 1.445322 5.919910 4.916967 2.677404 5.393876 4.941347 4.589180 5.517957 6.201784 4.750313 5.217295 5.434072 7.556003 3.998262 4.742421 2.391294 3.663936 7.587878 7.108619 7.134390 0.000000 5.240778 5.039962 5.616973 4.699485 9.553416 7.165686 3.790504 7.334048 5.786980 2.151744 3.402867 3.847777 1.083436 2.691349 3.391828 2.144678 4.695082 2.815341 6.073640 8.274994 6.962055 8.180770 6.393177 5.924065 9.962036 6.174573 0.000000 2.611937 5.449394 5.111290 7.392335 6.305149 5.184541 6.025916 4.226123 3.358110 3.894190 3.401892 2.137418 3.405973 5.378497 1.083055 2.166893 4.624415 6.297506 3.230548 5.164063 4.497331 5.346132 6.760383 8.209805 6.634882 4.929172 4.299737 0.000000 4.541070 5.994932 6.145435 6.775702 8.617445 6.505775 5.595058 6.472669 5.061287 3.406731 3.880465 3.377318 2.148435 4.641188 2.146943 1.083750 5.377703 5.108730 5.286361 7.382637 6.204345 7.333979 7.433872 7.844678 9.020512 5.703382 2.466911 2.500134 0.000000 6.965105 4.946376 5.983986 2.682098 11.044372 8.736093 2.811913 8.924100 7.515277 3.311194 4.589364 5.725915 3.605297 2.146933 5.909185 4.987994 5.105673 1.094090 7.763941 9.829082 8.587462 9.741629 5.831933 4.041172 11.406028 7.752880 3.076853 6.960598 5.525725 0.000000 6.575853 3.865536 5.439288 2.576053 10.642084 9.079419 2.758493 8.521987 7.552629 3.324564 4.284523 5.526528 4.023308 2.129460 5.978360 5.332567 4.453239 1.094102 7.516939 9.535605 8.691116 9.677964 4.588521 3.948208 10.804020 8.327261 3.852596 7.032779 6.043015 1.758886 0.000000 6.104736 4.374112 5.759722 3.721669 10.487458 8.702794 3.341856 8.244259 7.113856 2.684514 3.920840 4.869487 2.765187 2.156146 4.925377 4.014477 4.664479 1.088637 7.128864 9.307186 8.336635 9.418306 5.489696 5.147504 10.686439 7.851041 2.366800 5.924619 4.536972 1.780748 1.774609 0.000000 5.099852 7.652735 5.576935 9.405247 2.604297 2.613847 8.242595 3.380944 3.378285 7.715521 6.597188 5.931472 8.171964 8.642963 6.522174 7.640306 6.455474 10.118673 3.737988 2.171765 2.170363 1.080084 8.040102 9.219141 4.044970 4.054239 9.120501 6.327121 8.268868 10.628968 10.618505 10.398063 0.000000 5.471763 2.027576 3.729285 4.493570 8.282459 8.634732 4.255007 6.618857 6.853518 4.844003 4.369891 5.380453 6.121819 4.478063 6.553569 6.866679 3.236265 5.011791 6.247637 7.595148 7.795925 8.192602 1.087914 4.833275 8.057241 8.581740 6.719492 7.376416 7.887847 5.899503 4.423721 5.465739 9.082116 0.000000 5.250552 2.088707 2.700564 3.638062 7.675986 7.481228 3.387855 6.155628 6.041808 4.552137 4.021220 5.137123 5.946422 4.084644 6.404755 6.740249 2.658228 4.978744 5.703748 6.912451 6.809695 7.263591 1.091500 3.560160 7.733648 7.414152 6.568750 7.268127 7.808121 5.678713 4.589070 5.676887 8.057993 1.791149 0.000000 4.512396 2.094062 2.663285 5.193184 6.608313 7.433055 4.624597 5.164180 5.715589 5.005391 4.079298 4.813972 6.298807 5.015959 6.147158 6.782587 2.681125 5.959008 5.015987 6.024453 6.495239 6.689672 1.090879 5.278528 6.397460 7.634759 7.101555 6.827588 7.847838 6.834971 5.634347 6.406554 7.528120 1.791089 1.788691 0.000000 6.629625 3.910295 3.907598 2.089092 9.101325 7.530131 2.585575 7.620534 6.699532 4.785478 4.832173 6.119186 6.057457 3.784512 7.158433 7.123162 3.958549 4.574491 6.880565 8.160401 7.315774 8.063354 3.638163 1.093895 9.515122 7.093864 6.373029 8.139617 8.095658 4.762303 4.339785 5.586289 8.726386 4.121723 2.659235 4.396008 0.000000 7.079782 5.004428 4.663670 2.088955 9.632551 7.153833 2.593886 8.133435 6.712913 4.802361 5.145488 6.356994 5.822010 3.784025 7.161296 6.919414 4.711535 4.553840 7.212246 8.564036 7.244118 8.195354 5.126181 1.093842 10.261514 6.442255 5.958352 8.145178 7.768905 4.382246 4.652570 5.588451 8.791168 5.680817 4.256647 5.876773 1.791194 0.000000 8.058367 5.247556 5.548233 2.019550 10.802461 8.790909 3.225571 9.243213 8.093343 5.546788 5.989788 7.333678 6.625693 4.239053 8.180753 7.862273 5.407134 4.537289 8.389591 9.801631 8.736912 9.610684 5.102538 1.090708 11.254404 8.132658 6.651906 9.220118 8.720159 4.355107 4.242013 5.623895 10.258695 5.335290 4.212638 5.990195 1.788934 1.788427 0.000000 4.496157 6.367903 5.171644 9.587558 2.095956 6.196529 8.504590 2.680923 4.951125 7.844350 6.435890 5.857015 8.590066 8.730221 6.826154 8.149428 5.804709 10.011132 3.937146 2.712692 4.946630 4.016272 6.372117 9.586922 1.091367 7.277758 9.666962 6.684921 8.963385 10.869291 10.144785 10.166977 4.515667 7.123590 6.855404 5.443636 8.783434 9.674606 10.542686 0.000000 5.835001 8.104853 6.756592 11.200697 2.019550 6.696305 10.081173 3.746858 5.897300 9.341669 7.946986 7.207675 9.965072 10.310340 8.002093 9.371069 7.445135 11.628319 5.065074 3.249932 5.572213 4.356737 8.141231 11.149657 1.088731 7.958337 11.045746 7.674675 10.081188 12.453684 11.829636 11.756460 4.503998 8.908957 8.574980 7.213526 10.364571 11.139013 12.124010 1.788564 0.000000 4.506163 7.208150 6.093310 10.451948 2.096039 6.208355 9.237726 2.684768 4.957362 8.158924 6.798210 5.886447 8.635974 9.268679 6.537480 7.924816 6.545406 10.515409 3.944727 2.718119 4.956168 4.025635 7.513099 10.618419 1.091394 7.297215 9.715411 6.119538 8.572108 11.376369 10.781891 10.513022 4.528016 8.239988 8.085994 6.695693 9.929817 10.646363 11.629457 1.787211 1.788423 0.000000 5.903200 7.701829 5.901015 7.635383 6.696507 2.020194 6.596450 5.896534 3.737368 6.262180 5.928887 5.647547 6.334452 6.949646 5.741621 6.085414 6.393227 8.257586 5.053030 5.573811 3.247808 4.361159 8.481382 7.569023 7.962402 1.088668 6.878246 5.902567 6.479454 8.335778 9.051607 8.597441 4.519924 9.481713 8.215686 8.552491 7.626429 6.783993 8.538023 8.152130 8.715850 8.175646 0.000000 4.585603 6.838009 5.306548 7.290523 6.208652 2.096754 6.065259 4.960092 2.677109 5.139431 4.779855 4.231944 5.008549 6.119346 4.093078 4.506607 5.546029 7.387316 3.936084 4.957549 2.719740 4.029662 7.832214 7.534984 7.302451 1.091420 5.647991 4.160599 4.852663 7.606553 8.235813 7.536635 4.539812 8.769379 7.777950 7.916252 7.583355 6.936290 8.565674 7.498596 8.175864 7.302152 1.788496 0.000000 4.555335 5.932739 4.204653 6.007873 6.175063 2.096312 4.897572 4.927546 2.662622 4.637670 4.248767 4.184765 4.949104 5.286637 4.541941 4.905551 4.639476 6.667928 3.907497 4.925820 2.701925 4.003516 6.728245 6.017623 7.263191 1.091175 5.590996 4.952033 5.532648 6.851825 7.393910 7.060970 4.513901 7.711956 6.478077 6.865638 6.017855 5.359816 7.042521 7.242244 8.135581 7.478320 1.789259 1.786667 0.000000 C17H19N3O6 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1427,-.0127,-1.5511;1.8603,2.0397,-.9189;.2589,1.5141,.5755;4.5298,.7182,1.5129;-5.1743,1.3619,.0652;-2.7601,-1.959,2.305;3.3561,.2086,.951;-3.1336,.6699,-.7705;-1.9115,-1.0291,.3692;2.3571,-.9205,-.8376;1.1494,-.1955,-.858;.0226,-.7737,-1.4412;2.396,-2.1911,-1.4235;3.569,-.3838,-.1676;.0634,-2.0317,-2.0242;1.2599,-2.7418,-2.0093;1.0348,1.1901,-.298;4.9286,-.536,-.7862;-2.1024,-.1429,-.5922;-4.091,.5777,.1584;-2.8825,-1.0948,1.2882;-4.0237,-.3016,1.2375;1.8975,3.3919,-.4026;4.2241,1.3509,2.7626;-5.2609,2.2909,-1.0373;-1.561,-2.7624,2.3796;3.3176,-2.7604,-1.4052;-.8316,-2.4324,-2.4842;1.3062,-3.7285,-2.4552;5.5865,-1.117,-.133;5.3846,.4517,-.9026;4.8755,-1.0148,-1.7625;-4.8017,-.3585,1.9845;2.6314,3.9125,-1.014;2.2087,3.3814,.6435;.9173,3.8612,-.4972;3.5237,2.1785,2.6172;3.8064,.6292,3.4706;5.1758,1.7302,3.1368;-4.4338,3.0023,-1.0089;-6.208,2.8081,-.8931;-5.2622,1.7599,-1.9908;-1.6794,-3.3574,3.2835;-1.4773,-3.4131,1.5073;-.6762,-2.1284,2.4561; 0.3170963 0.1249117 0.1175228 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= 1185 RedAO= T EigKep= 1.12D-06 NBF= 1185 NBsUse= 1180 1.00D-06 EigRej= 9.66D-07 NBFU= 1180 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= 1300 1300 1300 1300 1300 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.21501623054 -1275.30028316149 -0.085266930953 -1275.30037866083 -0.000095499340 -1275.30073966773 -0.000361006900 -1275.30078051628 -0.000040848550 -1275.30078656764 -0.000006051358 -1275.30078710336 -0.000000535721 -1275.30078714731 -0.000000043954 -1275.30078715432 -0.000000007009 -1275.30078715445 -0.000000000129 -1275.30078715460 -0.000000000148 -1275.30078715451 0.000000000091 -1275.30078715 12 1.269773688627e+03 -7.812970430781e+03 2.852818480710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243091898 LenY= 4241292276 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. PT50357.800S 2022-06-28T00:27:14.000 -19.18178 -19.17720 -19.17209 -19.17060 -19.17053 -19.12215 -14.36322 -14.31531 -14.31517 -10.31575 -10.30955 -10.28363 -10.28356 -10.25314 -10.22491 -10.21750 -10.21529 -10.21473 -10.20858 -10.20850 -10.20656 -10.18886 -10.18686 -10.18644 -10.17372 -10.16916 -1.11829 -1.11120 -1.09169 -1.09035 -1.08785 -1.02905 -0.98055 -0.90295 -0.89747 -0.86777 -0.80304 -0.78708 -0.77216 -0.73816 -0.73337 -0.72534 -0.69724 -0.68525 -0.67907 -0.64775 -0.63182 -0.61589 -0.58789 -0.57040 -0.56055 -0.54867 -0.53831 -0.51887 -0.51881 -0.50031 -0.49352 -0.49206 -0.48955 -0.48169 -0.47553 -0.47402 -0.47298 -0.47254 -0.46775 -0.44274 -0.43873 -0.43573 -0.42777 -0.42431 -0.42057 -0.41493 -0.40278 -0.40138 -0.39327 -0.38001 -0.37830 -0.37501 -0.36953 -0.36867 -0.36323 -0.36259 -0.35903 -0.35617 -0.33282 -0.31903 -0.31382 -0.30213 -0.28911 -0.28819 -0.28293 -0.28046 -0.26483 -0.24540 -0.24296 -0.05519 -0.03855 -0.01744 -0.01605 -0.00135 0.00197 0.00955 0.01226 0.01923 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0.83291 0.83712 0.84609 0.85129 0.85596 0.85758 0.86183 0.86905 0.87184 0.87614 0.87834 0.88196 0.88636 0.89376 0.89674 0.90034 0.90359 0.91133 0.91572 0.92167 0.92402 0.93095 0.93715 0.94130 0.94518 0.95043 0.96253 0.96538 0.96735 0.97204 0.97296 0.97651 0.98205 0.98732 0.99349 0.99570 1.00171 1.00459 1.00907 1.01488 1.01872 1.02241 1.02502 1.02981 1.03671 1.04278 1.04666 1.05022 1.05394 1.05544 1.06002 1.06340 1.06963 1.07367 1.07542 1.08443 1.08631 1.08714 1.09160 1.09641 1.10258 1.10558 1.10871 1.11223 1.11979 1.12419 1.12704 1.12928 1.13105 1.14043 1.14460 1.14923 1.15158 1.15953 1.16463 1.16768 1.17044 1.17632 1.17859 1.18373 1.18483 1.19272 1.19396 1.19986 1.20481 1.20750 1.21196 1.21800 1.22465 1.22624 1.23022 1.23456 1.23917 1.24109 1.24267 1.24423 1.24784 1.25218 1.25686 1.26058 1.26400 1.26903 1.27292 1.27722 1.27924 1.28364 1.28704 1.29467 1.29712 1.30350 1.30613 1.30924 1.31837 1.32540 1.32833 1.33034 1.33649 1.34159 1.34232 1.34828 1.35037 1.35534 1.36270 1.36508 1.37093 1.37233 1.38281 1.38420 1.38584 1.39194 1.39929 1.40153 1.40383 1.40731 1.41289 1.41413 1.42738 1.43221 1.43626 1.44369 1.44843 1.45590 1.45670 1.46338 1.46536 1.47284 1.47899 1.48154 1.48538 1.49168 1.49251 1.50357 1.50678 1.51211 1.51603 1.52050 1.52640 1.53368 1.54104 1.55083 1.55651 1.55970 1.56522 1.56902 1.57418 1.57808 1.58690 1.59210 1.59942 1.61005 1.61699 1.62098 1.62860 1.63805 1.63990 1.64708 1.65135 1.65779 1.66436 1.67318 1.68980 1.69142 1.69949 1.71020 1.72450 1.73237 1.74186 1.74590 1.75792 1.77522 1.78046 1.78179 1.78892 1.80662 1.81246 1.81558 1.81980 1.82331 1.83786 1.84423 1.85227 1.85783 1.87607 1.88288 1.89587 1.89944 1.91684 1.92244 1.93063 1.93767 1.94274 1.95136 1.95603 1.95916 1.96122 1.96865 1.96962 1.97315 1.98278 1.98938 1.99418 2.00490 2.00837 2.01399 2.01811 2.01902 2.03794 2.04120 2.05073 2.05230 2.05787 2.06639 2.07528 2.08459 2.08873 2.09513 2.09947 2.10331 2.10741 2.11521 2.11985 2.12440 2.12681 2.13507 2.14178 2.15758 2.16033 2.17021 2.18214 2.18596 2.19199 2.19423 2.20042 2.20606 2.22414 2.23265 2.24149 2.25338 2.26346 2.27540 2.27817 2.28556 2.30426 2.30916 2.31156 2.32712 2.34995 2.35855 2.37265 2.38269 2.40218 2.40338 2.41683 2.42509 2.43518 2.45457 2.47432 2.48327 2.49855 2.51593 2.52899 2.53234 2.54496 2.56263 2.56629 2.57273 2.59256 2.60451 2.60860 2.63486 2.63752 2.65140 2.66783 2.68383 2.70527 2.70794 2.71345 2.73565 2.73917 2.74589 2.75703 2.76466 2.77437 2.78000 2.78414 2.78771 2.79645 2.81382 2.81851 2.82561 2.83442 2.83613 2.84745 2.85937 2.86432 2.86754 2.87782 2.88684 2.88714 2.89560 2.90152 2.90481 2.90923 2.91092 2.91447 2.92314 2.92646 2.93098 2.93593 2.94019 2.94196 2.94900 2.95435 2.95765 2.96263 2.96667 2.97195 2.98147 2.98705 2.98863 2.99484 2.99861 3.00051 3.01085 3.02194 3.02407 3.03341 3.03912 3.04352 3.05136 3.05829 3.06579 3.07418 3.08578 3.08997 3.09756 3.10037 3.10621 3.11374 3.11722 3.12733 3.12828 3.13863 3.13946 3.15873 3.16903 3.17467 3.18255 3.19729 3.20838 3.21639 3.22169 3.23336 3.23502 3.24405 3.25676 3.27287 3.27701 3.28283 3.28857 3.29452 3.29669 3.30536 3.30967 3.31862 3.32412 3.32864 3.33015 3.34282 3.35132 3.35711 3.36196 3.36365 3.36772 3.37166 3.37446 3.38894 3.39390 3.40465 3.41852 3.42679 3.42983 3.43555 3.43996 3.44715 3.45402 3.46425 3.46782 3.48012 3.48286 3.49179 3.49801 3.50601 3.51579 3.52550 3.52796 3.53698 3.54103 3.54386 3.54957 3.55968 3.56710 3.57400 3.58060 3.58516 3.59166 3.59867 3.60353 3.60491 3.60915 3.61257 3.62329 3.63534 3.63900 3.64520 3.65160 3.66271 3.67004 3.67753 3.68607 3.69321 3.70034 3.70827 3.71963 3.73710 3.74613 3.75505 3.76627 3.77467 3.78651 3.79471 3.79813 3.80907 3.81762 3.82021 3.82274 3.82776 3.83118 3.84577 3.85142 3.87025 3.87724 3.88081 3.89213 3.90599 3.90951 3.92390 3.93842 3.94626 3.95910 3.96988 3.97703 3.98915 4.00074 4.00832 4.01454 4.03051 4.03808 4.05950 4.07259 4.09796 4.10153 4.11737 4.12126 4.14065 4.16267 4.16927 4.18109 4.19180 4.20377 4.20985 4.21114 4.22704 4.23514 4.24128 4.24893 4.25080 4.26468 4.27173 4.27498 4.27972 4.28197 4.29126 4.29862 4.30029 4.31098 4.31549 4.32283 4.33439 4.33521 4.34269 4.35132 4.35398 4.35825 4.36220 4.36606 4.37056 4.37785 4.38598 4.39172 4.40318 4.41010 4.41103 4.42202 4.42320 4.43388 4.43719 4.44758 4.45421 4.46273 4.46860 4.47734 4.48912 4.49289 4.49925 4.50001 4.51151 4.51397 4.51807 4.52597 4.53190 4.53797 4.54737 4.55375 4.56379 4.57755 4.58860 4.59682 4.59816 4.60612 4.61315 4.63074 4.64223 4.65457 4.68512 4.69043 4.70340 4.71576 4.73489 4.74350 4.75782 4.77452 4.78261 4.79844 4.80682 4.84162 4.85965 4.89002 4.90441 4.94598 4.98698 4.99700 5.00938 5.03504 5.07042 5.07366 5.09810 5.10015 5.11926 5.13442 5.14673 5.16065 5.16822 5.19086 5.19927 5.22308 5.23717 5.25980 5.26938 5.29920 5.31125 5.34063 5.34356 5.35475 5.36200 5.38962 5.40861 5.42267 5.43149 5.44775 5.47037 5.48434 5.51804 5.52586 5.52887 5.53399 5.56581 5.58190 5.59932 5.61632 5.63529 5.63792 5.65688 5.67158 5.67820 5.67964 5.68794 5.69693 5.71043 5.73435 5.74362 5.75920 5.77301 5.78489 5.79622 5.80895 5.82463 5.84134 5.84265 5.85259 5.85483 5.86306 5.87914 5.88884 5.90018 5.90838 5.92639 5.93278 5.93783 5.94759 5.96179 5.97084 5.97946 5.99306 6.02016 6.04685 6.09879 6.13728 6.15340 6.28014 6.30857 6.34599 6.36416 6.37229 6.37800 6.40481 6.47229 6.47575 6.53531 6.58026 6.61262 6.62741 6.76936 6.87292 6.92977 6.93872 6.95274 6.98723 7.06659 7.11359 7.14916 7.16081 7.16830 7.17922 7.18552 7.19283 7.26677 7.27121 7.27690 7.27905 7.28553 7.29413 7.31587 7.32287 7.32989 7.34537 7.34952 7.36021 7.36291 7.37684 7.38535 7.38914 7.39427 7.39892 7.41611 7.44072 7.46013 7.46838 7.47733 7.48483 7.49802 7.50722 7.52899 7.54788 7.56191 7.57803 7.59743 7.61202 7.63148 7.65478 7.67589 7.69435 7.71251 7.75281 7.76288 7.85080 7.87199 7.90267 7.92386 7.93604 7.94713 7.94881 7.95167 7.95430 7.95775 7.96324 7.97604 7.98178 7.98598 7.98954 8.01072 8.05121 8.07577 8.10273 8.10432 8.12457 8.15417 8.16595 8.17047 8.20146 8.24657 8.28414 8.28691 8.32574 8.35566 8.38681 8.40614 8.44636 8.49324 8.52049 8.55077 8.63177 8.69504 8.91361 9.39282 10.38913 10.41003 10.46482 10.49954 10.57591 10.63216 10.65027 10.71940 10.73683 11.09143 11.09872 11.22732 11.25851 11.35749 11.71900 14.40921 14.41761 14.42147 14.44227 14.45516 14.46202 14.47169 14.48110 14.48532 14.48860 14.49716 14.50934 14.52791 14.54179 14.55024 14.56152 14.65334 14.71106 14.79627 14.87352 14.95286 14.99863 15.02596 15.05924 15.09024 15.09992 15.11205 15.15462 15.16261 15.25085 24.10725 24.30220 24.30404 24.30487 24.31094 24.42730 24.61511 24.95443 24.98291 25.10925 25.13212 25.23445 25.24047 25.37522 25.40445 25.59905 25.78753 36.26700 36.34083 36.44259 50.23726 50.26715 50.26940 50.27506 50.32924 50.52031 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.749307 -0.457861 -0.747980 -0.384349 -0.686671 -0.696267 -0.614731 -1.072624 -0.857990 0.538807 -0.098833 0.444480 -0.548935 0.629596 -0.136873 -0.067422 0.633880 -0.337874 0.838631 1.061264 1.158970 -0.600878 -0.111188 -0.111777 -0.097937 -0.118023 0.162534 0.166906 0.157184 0.176253 0.174023 0.167304 0.159110 0.160537 0.178743 0.170148 0.170731 0.159018 0.152490 0.176677 0.158211 0.175516 0.157803 0.176066 0.192635 -0.00000 3.7300 -1.5075 -1.2356 4.2085 -132.3020 -124.0620 -144.8209 -2.7459 4.0874 2.8206 1.4263 9.6663 -11.0926 -2.7459 4.0874 2.8206 22.0057 33.1373 42.8917 18.3372 47.7271 -25.8914 22.1017 -9.2779 -12.5006 31.2658 -8217.5263 -2242.8938 -1849.6311 -238.6459 196.0560 29.9803 -29.6178 130.2590 1.8979 -1635.0070 -1632.2749 -645.0055 14.9979 31.0506 44.9053 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2022-06-28T00:00:00.000 0 Single Point pyriminobac_methyl_Z CONF44 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.3007872 RMSD=2.835e-09 Dipole=-1.4207398,-0.7229329,0.4477089 Quadrupole=1.6516364,7.1117334,-8.7633697,1.279475,2.4452807,2.3508768 PG=C01 [X(C17H19N3O6)] 0 1.2840667657 -0.4545304982 1.3897253803 0 -1.7292316334 1.6590376447 1.6781874069 0 -0.299354654 1.5962062793 -0.0611838571 0 -4.6578474029 1.0504532576 -0.7381415596 0 5.1537008856 1.3667625253 -0.1800299052 0 2.4615025901 -1.210715126 -3.0051323502 0 -3.4424942926 0.4157814978 -0.4679163633 0 3.1968679327 0.4435375754 0.6324330312 0 1.8330195514 -0.8767812993 -0.808394549 0 -2.2867142732 -1.1623305308 0.8148667036 0 -1.0700372185 -0.4592113954 0.9143565909 0 0.0996623584 -1.1662953482 1.190345496 0 -2.2890409345 -2.5471649291 1.0182961209 0 -3.5506269866 -0.4714383155 0.4532064043 0 0.0954526198 -2.5382616594 1.3947234347 0 -1.1093115698 -3.228436808 1.3035636149 0 -0.9876004514 1.0294049354 0.7603627781 0 -4.8423175175 -0.8079433 1.1407744099 0 2.1378737796 -0.296986516 0.3392370989 0 4.0521934748 0.6289478552 -0.378515766 0 2.7034379266 -0.6685848365 -1.8037869635 0 3.8583629067 0.0905763071 -1.6493043742 0 -1.7939168221 3.101580082 1.5721152454 0 -4.4700546737 2.0145449637 -1.7825027768 0 5.3700890339 1.9463872218 1.1250894406 0 1.246293137 -1.9735195146 -3.179345518 0 -3.2181043838 -3.0983163059 0.9351826679 0 1.0251846979 -3.0427172992 1.6273858632 0 -1.1280202711 -4.3014724432 1.4544257386 0 -5.5743886294 -1.1874809941 0.4217084243 0 -5.2655485022 0.1012039721 1.5782505476 0 -4.6984339571 -1.5429736765 1.9308110634 0 4.5546010034 0.2562705977 -2.4582420927 0 -2.4515846837 3.4194543463 2.37833267 0 -2.2108106085 3.3842763673 0.6037893825 0 -0.8006263358 3.5358831514 1.6936570715 0 -3.7432122881 2.7749509594 -1.4823551432 0 -4.1406387588 1.5277082112 -2.7049807999 0 -5.4478563247 2.4735768778 -1.9336269537 0 4.5577713283 2.62739394 1.384805352 0 6.3068717683 2.4939294761 1.0358134934 0 5.4591674314 1.1671155241 1.883998232 0 1.2603684839 -2.2868394428 -4.2218567767 0 1.2402682197 -2.8454870067 -2.5229666618 0 0.3702169143 -1.3538490209 -2.9814504638