Gaussian 16 GINC-DEPAZ21 APULGAR Optimization pyriminobac_methyl_E CONF10 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:1.0335,-1.5059,1.1616;-.8119,1.3176,-.6124;-.0664,1.1745,1.4881;-4.2715,2.0207,.6244;2.1189,.2188,-2.9216;4.958,.6659,.7249;-3.3329,1.0546,.7909;1.5469,-.6945,-.9052;2.9857,-.4621,.9526;-2.4756,-1.0109,.1855;-1.1461,-.7062,.4992;-.2578,-1.7477,.7618;-2.8722,-2.3438,.1093;-3.4876,.0527,.0203;-.6575,-3.0694,.6883;-1.9708,-3.3633,.3608;-.6373,.6984,.5393;-4.5973,-.1036,-.97;1.8861,-.8559,.3515;2.402,-.0017,-1.6502;3.8333,.2202,.1941;3.59,.5042,-1.1448;-.3167,2.6508,-.7218;-4.002,3.108,1.4892;.9148,-.3176,-3.4647;5.2133,.4142,2.1036;-3.9006,-2.5879,-.1225;.0569,-3.8574,.8881;-2.2925,-4.3947,.3069;-4.7312,.809,-1.5515;-5.547,-.3095,-.4718;-4.3996,-.9153,-1.6652;4.2805,1.0748,-1.7491;.7601,2.693,-.5545;-.8178,3.3218,-.0224;-.5339,2.9663,-1.7385;-4.7959,3.834,1.3245;-4.0117,2.8046,2.5383;-3.0414,3.5773,1.2635;.9093,-.0221,-4.5108;.0318,.0898,-2.9733;.8924,-1.4056,-3.4008;6.1712,.8829,2.3145;4.4492,.8561,2.7437;5.2832,-.6534,2.314; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3967494/Gau-12861.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3967494/" 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_E CONF10 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 1.3732 1.3437 1.3192 1.4264 1.2054 1.3572 1.4152 1.3211 1.4257 1.3211 1.4245 1.2734 1.3117 1.329 1.3136 1.3264 1.3996 1.3927 1.4774 1.3939 1.4944 1.3828 1.3838 1.0821 1.4955 1.385 1.0822 1.0817 1.0903 1.092 1.0869 1.3867 1.3902 1.0806 1.0906 1.0911 1.0865 1.0883 1.0922 1.0927 1.087 1.0895 1.0902 1.0871 1.0904 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 45 120.4203 117.3713 109.8908 118.9996 118.7985 113.6858 115.7742 115.3062 119.4132 121.2653 119.1995 119.0069 122.281 118.7032 121.5045 117.1042 121.3304 120.6427 119.8807 119.4562 114.5505 124.9707 120.4679 119.3062 119.6873 121.0064 120.2815 119.9786 119.7391 124.367 111.879 123.618 110.8995 111.2803 111.5096 107.1203 107.8366 108.0079 118.2295 113.5953 128.1745 119.2505 118.2613 122.4881 119.2005 117.8399 122.9568 115.2446 122.4308 122.3239 111.545 111.4836 105.892 109.3491 109.2466 109.2344 106.3288 111.8282 111.7881 108.9176 108.8822 108.9952 105.579 111.8437 111.7435 109.1683 109.1241 109.2717 105.6332 111.7775 111.7979 109.197 109.1599 109.1734 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -62.8674 119.9347 -13.1163 167.1583 -1.5758 -177.4597 59.8256 -62.7357 178.5689 -178.3223 -178.8048 -60.0363 62.4917 -1.2681 178.7283 -179.1624 62.2176 -60.6493 -0.9051 178.5153 -178.9963 -60.3445 62.3856 179.9932 -1.2108 177.5609 -2.7593 -179.0282 0.9756 -177.981 2.3268 179.2813 -0.1079 -1.6299 177.2688 174.3215 -6.7798 1.0149 179.3618 -175.0208 3.3261 -34.8537 146.2909 141.1061 -37.7492 -175.5921 1.4876 5.4694 -177.4509 -57.7896 126.2903 121.1123 -54.8078 176.5165 -3.398 -0.6866 179.399 -0.2077 179.4682 -178.5616 1.1144 46.6703 -72.4664 166.8629 -134.6003 106.263 -14.4077 0.0335 -179.6433 179.9468 0.27 -179.1639 0.5542 0.8323 -179.4496 179.3091 -0.4093 -1.294 178.9876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2492.7995315520 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= 1.28D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.41D-07 NBFU= 683 Berny optimization. local minimum Step number 20 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00403 0.00620 0.01175 0.01250 0.01344 0.01369 0.01471 0.01522 0.01834 0.01873 0.01906 0.02221 0.02240 0.02252 0.02285 0.02293 0.02308 0.02322 0.02421 0.02537 0.02576 0.02612 0.02733 0.02760 0.02802 0.03128 0.03379 0.03546 0.03768 0.06481 0.07187 0.07577 0.10174 0.10185 0.10236 0.10253 0.10726 0.10758 0.10771 0.10776 0.14100 0.15072 0.15725 0.15936 0.15986 0.15993 0.15998 0.16000 0.16000 0.16001 0.16001 0.16004 0.16008 0.16016 0.16022 0.16036 0.16064 0.16197 0.16259 0.17768 0.22120 0.22528 0.23154 0.23665 0.24338 0.24747 0.24905 0.24973 0.24997 0.24998 0.25003 0.25045 0.25080 0.25252 0.25460 0.26327 0.26687 0.27749 0.30229 0.31503 0.32233 0.32736 0.33805 0.34413 0.34529 0.34569 0.34671 0.34701 0.34730 0.34766 0.34778 0.34823 0.35006 0.35091 0.35132 0.35155 0.35212 0.35594 0.35718 0.35791 0.35799 0.35928 0.36283 0.36813 0.40794 0.41635 0.41815 0.42424 0.44559 0.45106 0.45469 0.46483 0.46796 0.47874 0.48549 0.48780 0.49982 0.55382 0.56577 0.60058 0.60326 0.61816 0.62098 0.62376 0.63526 0.74066 0.76932 1.02312 -9.86842450e-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 2.63284 2.57280 2.52483 2.73182 2.29374 2.64351 2.70910 2.53102 2.73396 2.53112 2.73062 2.42428 2.49723 2.53108 2.50357 2.52682 2.65977 2.64518 2.80836 2.64778 2.82952 2.62136 2.62675 2.04757 2.83669 2.63077 2.04678 2.04797 2.06866 2.06657 2.05758 2.62688 2.63550 2.04096 2.06246 2.06218 2.05583 2.06123 2.06723 2.06703 2.05718 2.06002 2.06264 2.05732 2.06218 2.06223 2.10882 2.03236 1.90958 2.06498 2.06893 1.95760 2.01506 2.00568 2.08704 2.11544 2.07964 2.07235 2.12730 2.08297 2.13177 2.03000 2.11994 2.10500 2.08565 2.09220 2.00904 2.16432 2.10981 2.08437 2.07507 2.12372 2.09741 2.09551 2.09025 2.16233 1.95175 2.16773 1.90517 1.93262 1.94749 1.86832 1.89717 1.91103 2.06549 1.97751 2.24019 2.07845 2.06297 2.14176 2.08299 2.05016 2.15001 2.01298 2.13675 2.13346 1.92297 1.92392 1.83876 1.91960 1.92959 1.92772 1.84081 1.93338 1.93325 1.91760 1.91895 1.91857 1.82904 1.93323 1.92901 1.92933 1.92297 1.91875 1.82995 1.93161 1.93259 1.92492 1.92438 1.91889 -1.11283 2.08642 -0.12666 3.01481 -0.01418 -3.10147 1.04891 -1.07285 3.13048 3.11298 3.12670 -1.08253 1.05121 -0.01096 3.13428 3.11440 1.03346 -1.09751 -0.01325 3.12113 -3.13586 -1.06043 1.07206 3.11077 -0.02457 3.09950 -0.04195 -3.11023 0.02755 -3.11789 0.02357 -3.13934 0.00991 -0.02570 3.07920 3.06583 -0.11245 0.01992 3.13351 -3.07264 0.04094 -0.77752 2.35803 2.31423 -0.83341 -3.06297 0.01804 0.11437 -3.08782 -0.94110 2.25499 2.16358 -0.92351 3.08039 -0.06810 -0.00398 3.13073 -0.00570 3.12973 -3.11919 0.01625 1.05972 -0.99280 -3.12626 -2.07527 2.15539 0.02193 -0.00238 -3.13784 -3.13689 0.01084 3.13804 -0.00361 0.00022 -3.14142 3.12893 -0.01261 -0.02018 3.12146 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00006 -0.00011 0.00018 -0.00010 -0.00002 -0.00007 -0.00009 -0.00008 -0.00008 -0.00002 -0.00011 -0.00010 -0.00012 0.00014 0.00006 -0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00003 -0.00009 -0.00007 -0.00021 0.00011 -0.00005 0.00004 0.00014 -0.00017 0.00007 0.00009 0.00003 -0.00004 0.00006 -0.00001 -0.00001 -0.00001 -0.00005 -0.00004 -0.00008 -0.00009 -0.00005 -0.00006 -0.00008 -0.00003 -0.00001 0.00004 0.00003 -0.00003 -0.00004 -0.00010 0.00005 0.00004 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00009 0.00008 0.00006 0.00010 0.00009 0.00007 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00011 -0.00006 0.00006 0.00001 0.00004 -0.00001 -0.00004 -0.00002 -0.00000 -0.00002 0.00001 0.00005 -0.00004 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00004 -0.00002 -0.00006 -0.00010 -0.00001 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 -0.00002 -0.00000 -0.00002 -0.00000 0.00005 -0.00004 0.00002 -0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00021 0.00024 -0.00011 -0.00032 0.00021 0.00010 -0.00008 -0.00007 -0.00008 -0.00023 -0.00020 -0.00020 -0.00022 -0.00007 -0.00016 -0.00017 -0.00017 -0.00017 -0.00002 -0.00003 -0.00003 -0.00002 -0.00004 -0.00010 -0.00010 -0.00023 0.00002 -0.00004 0.00005 0.00016 -0.00008 0.00005 0.00007 -0.00002 -0.00000 -0.00003 -0.00001 0.00002 -0.00000 0.00003 0.00001 -0.00011 -0.00011 -0.00011 -0.00012 0.00003 -0.00000 0.00001 -0.00002 0.00002 -0.00008 0.00004 -0.00006 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00053 0.00048 0.00048 0.00053 0.00049 0.00048 -0.00002 -0.00001 -0.00001 -0.00000 0.00003 0.00005 -0.00006 -0.00004 0.00001 -0.00001 -0.00000 -0.00002 2.63280 2.57278 2.52483 2.73180 2.29376 2.64356 2.70905 2.53101 2.73394 2.53111 2.73059 2.42428 2.49723 2.53110 2.50358 2.52681 2.65977 2.64519 2.80834 2.64779 2.82952 2.62136 2.62675 2.04756 2.83667 2.63076 2.04678 2.04797 2.06867 2.06656 2.05758 2.62687 2.63549 2.04096 2.06247 2.06218 2.05583 2.06124 2.06724 2.06703 2.05718 2.06002 2.06265 2.05732 2.06219 2.06224 2.10882 2.03235 1.90955 2.06496 2.06888 1.95751 2.01504 2.00564 2.08704 2.11542 2.07965 2.07235 2.12731 2.08295 2.13181 2.02997 2.11993 2.10500 2.08565 2.09220 2.00899 2.16435 2.10983 2.08438 2.07507 2.12372 2.09742 2.09551 2.09024 2.16232 1.95178 2.16771 1.90516 1.93260 1.94749 1.86836 1.89713 1.91105 2.06547 1.97750 2.24021 2.07844 2.06298 2.14176 2.08295 2.05017 2.15004 2.01297 2.13676 2.13346 1.92296 1.92394 1.83876 1.91959 1.92958 1.92772 1.84083 1.93338 1.93326 1.91759 1.91894 1.91855 1.82904 1.93323 1.92900 1.92933 1.92298 1.91876 1.82996 1.93161 1.93258 1.92493 1.92438 1.91888 -1.11262 2.08666 -0.12677 3.01449 -0.01397 -3.10137 1.04884 -1.07293 3.13040 3.11275 3.12650 -1.08273 1.05100 -0.01103 3.13412 3.11424 1.03329 -1.09768 -0.01326 3.12110 -3.13589 -1.06045 1.07202 3.11066 -0.02467 3.09927 -0.04193 -3.11027 0.02760 -3.11772 0.02349 -3.13928 0.00998 -0.02572 3.07920 3.06581 -0.11246 0.01995 3.13351 -3.07261 0.04095 -0.77763 2.35792 2.31411 -0.83353 -3.06294 0.01803 0.11438 -3.08784 -0.94108 2.25490 2.16362 -0.92358 3.08038 -0.06811 -0.00395 3.13074 -0.00571 3.12972 -3.11916 0.01627 1.06025 -0.99232 -3.12579 -2.07474 2.15588 0.02241 -0.00240 -3.13785 -3.13690 0.01084 3.13807 -0.00356 0.00016 -3.14146 3.12895 -0.01262 -0.02018 3.12144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001409 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.288121e-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 1.3932 1.3615 1.3361 1.4456 1.2138 1.3989 1.4336 1.3394 1.4467 1.3394 1.445 1.2829 1.3215 1.3394 1.3248 1.3371 1.4075 1.3998 1.4861 1.4011 1.4973 1.3872 1.39 1.0835 1.5011 1.3921 1.0831 1.0837 1.0947 1.0936 1.0888 1.3901 1.3946 1.08 1.0914 1.0913 1.0879 1.0908 1.0939 1.0938 1.0886 1.0901 1.0915 1.0887 1.0913 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 120.8263 116.4457 109.4111 118.3144 118.5412 112.1625 115.4542 114.9168 119.5787 121.2056 119.1546 118.7367 121.885 119.3453 122.1412 116.3102 121.4638 120.6078 119.4987 119.8741 115.1093 124.0065 120.8833 119.4256 118.8929 121.6803 120.1729 120.0638 119.7624 123.8924 111.8269 124.202 109.1579 110.7308 111.5832 107.0466 108.6996 109.4942 118.3439 113.3027 128.3534 119.0866 118.1992 122.7138 119.3465 117.4657 123.1864 115.3351 122.4269 122.238 110.178 110.2327 105.3533 109.985 110.5572 110.4502 105.4707 110.7743 110.767 109.8705 109.9476 109.926 104.7964 110.7657 110.5241 110.5424 110.1783 109.9364 104.8485 110.6734 110.729 110.29 110.2587 109.9443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -63.7603 119.5429 -7.2573 172.7359 -0.8124 -177.7014 60.0984 -61.47 179.3634 178.3607 179.1468 -62.0245 60.2302 -0.6277 179.5808 178.4421 59.2126 -62.8829 -0.7589 178.8275 -179.6713 -60.7584 61.4243 178.2338 -1.4078 177.5886 -2.4035 -178.2033 1.5783 -178.6419 1.3505 -179.8707 0.5678 -1.4727 176.4251 175.6593 -6.4429 1.1416 179.5371 -176.0496 2.3459 -44.5486 135.1052 132.5954 -47.7509 -175.495 1.0334 6.5527 -176.9189 -53.9213 129.2012 123.9641 -52.9135 176.4931 -3.9016 -0.2279 179.3774 -0.3269 179.3205 -178.7163 0.9311 60.7177 -56.8833 -179.1216 -118.9041 123.4949 1.2566 -0.1365 -179.785 -179.7305 0.6211 179.7962 -0.2066 0.0127 -179.99 179.2747 -0.7225 -1.156 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0491526594 PCM SMD-Coulomb. 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2.096464 9.232411 4.950856 2.681639 8.157381 6.795353 5.893378 8.655113 9.258532 6.570754 7.958103 6.546680 10.490420 3.940873 4.955974 2.717383 4.028560 7.545333 10.622050 7.292765 1.091287 9.735792 6.165124 8.612316 10.696037 11.374211 10.508721 4.532751 6.705298 7.989750 8.356273 11.621630 10.688187 9.919283 8.174444 7.469995 7.290004 1.788548 1.787229 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:1.1866,1.565,-1.0002;-.972,-1.334,.4852;-.1508,-.9967,-1.5834;-4.5732,-1.5023,-.6912;2.206,-.9631,2.7186;5.1303,-.7112,-.9223;-3.5431,-.5706,-.8576;1.6692,.3532,.899;3.1398,.4604,-.9719;-2.3585,1.2345,.0429;-1.0646,.8548,-.3606;-.0888,1.8482,-.5163;-2.6322,2.5814,.308;-3.4597,.2406,.1328;-.3674,3.183,-.2615;-1.6452,3.5479,.1536;-.6939,-.579,-.5815;-4.3807,.2162,1.3179;2.0304,.7507,-.3084;2.5181,-.4858,1.5068;3.9795,-.3611,-.3332;3.7164,-.8904,.93;-.6058,-2.7298,.3991;-4.6382,-2.3517,-1.8443;.9638,-.5365,3.3252;5.4147,-.1967,-2.2423;-3.6306,2.8733,.6113;.4211,3.9151,-.3856;-1.8698,4.5896,.3508;-4.2933,-.7522,1.8209;-5.4222,.32,1.001;-4.1375,1.0028,2.0304;4.3976,-1.5673,1.4243;.4705,-2.828,.2475;-1.1432,-3.2111,-.4197;-.8985,-3.1637,1.3528;-5.4452,-3.0568,-1.6411;-4.8695,-1.7705,-2.7417;-3.6968,-2.8914,-1.982;.9198,-1.0697,4.2732;.1146,-.8039,2.6961;.9732,.541,3.4993;6.3835,-.619,-2.5036;4.6551,-.5228,-2.9547;5.4688,.8931,-2.2287; 0.3396972 0.1329117 0.1252323 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= 708 705 705 707 708 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= 1.31D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.56D-07 NBFU= 683 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 -1.08759793e+00 3.29811145e-01 1.68418105e+00 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 0.002658426 -0.005539866 0.012007960 -0.003502540 -0.000219840 -0.012418334 0.007662860 0.007655324 0.011957766 -0.015957839 0.009218824 -0.007491873 0.003648717 0.005956586 -0.012524071 0.012504567 0.006988009 -0.001959168 0.012910629 -0.004976473 0.009550442 -0.009185831 -0.003785960 -0.005771063 0.002846041 -0.001500217 0.011236552 -0.002738965 0.001395272 -0.000414663 0.001525232 0.002026052 0.000752001 -0.007057977 -0.002716121 -0.002226672 -0.004630853 -0.002951086 -0.001371656 0.000179524 -0.009037533 -0.006136936 0.002584427 -0.004476708 0.001641258 -0.001594705 -0.004510867 -0.000619540 -0.004648417 -0.010119913 0.000675726 -0.002891750 -0.000075015 -0.003756516 0.002718676 0.000180438 -0.001355369 0.006730451 0.001414738 0.007174432 -0.005167748 -0.000439445 -0.007622835 0.003178217 0.002801927 -0.003124919 0.003291039 0.011146679 -0.002609825 0.000703387 0.011559124 0.007419592 -0.010204162 -0.003521861 -0.006240536 0.004235590 -0.001168138 0.012101618 -0.000719096 0.000160683 -0.000037088 0.001590278 0.000560700 0.000174244 -0.000430872 -0.001484918 -0.000034970 0.000385073 0.002671148 0.000741534 -0.001497898 0.000502934 0.001958795 0.000954795 -0.001528126 -0.000703899 -0.000159625 -0.000231985 0.000171055 0.001008507 -0.002064137 0.001299254 -0.001081181 -0.001253857 0.001908522 -0.000831282 -0.000605701 -0.001735821 -0.002043819 0.000394292 -0.001312680 -0.000263420 -0.002581379 0.000973125 0.001868325 -0.000954148 -0.001730043 0.001176677 0.001019506 -0.001442926 -0.000040034 0.001204779 0.002624544 0.001357318 -0.001303915 0.001383251 0.001555007 0.001059100 -0.000919692 -0.001920744 0.000735819 -0.000810023 -0.000705006 -0.001604723 -0.001380553 0.015957839 0.004995044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1275.21080427318 -1275.21081038486 -0.000006111678 -1275.21081034323 0.000000041636 -1275.21081046822 -0.000000124995 -1275.21081047029 -0.000000002064 -1275.21081047138 -0.000000001096 -1275.21081047158 -0.000000000195 -1275.21081047143 0.000000000151 -1275.21081047 8 1.270210545297e+03 -7.914565433966e+03 2.902872466290e+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) PT227912.500S 2022-06-27T16:58:37.000 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 -0.003821 0.148041 -0.151607 0.148869 -0.194784 -0.192038 -0.366672 0.014686 -0.256950 0.927264 0.283111 -0.232496 -0.611212 -0.197809 0.118005 -0.304876 -0.325744 -0.804578 -0.328662 0.240769 0.173129 -0.404129 -0.296626 -0.257089 -0.237311 -0.260671 0.169360 0.164181 0.169317 0.185085 0.202180 0.179082 0.165978 0.191124 0.188005 0.188646 0.173594 0.166194 0.160123 0.178497 0.182282 0.175655 0.179144 0.178856 0.175895 -0.00000 -19.18511 -19.17734 -19.17321 -19.17257 -19.17152 -19.12471 -14.36397 -14.32058 -14.31963 -10.31979 -10.31555 -10.28938 -10.28883 -10.25832 -10.22686 -10.22041 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19068 -10.18827 -10.18774 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1.47210 1.47878 1.48474 1.48580 1.49531 1.50749 1.51600 1.53105 1.53152 1.54062 1.54723 1.55004 1.55723 1.56413 1.56834 1.57685 1.58225 1.58313 1.59262 1.59765 1.60047 1.60884 1.61104 1.61808 1.62395 1.63207 1.64013 1.64443 1.65383 1.66060 1.67289 1.67906 1.68469 1.68773 1.69857 1.70517 1.71006 1.71127 1.71780 1.72629 1.73811 1.74233 1.75335 1.75933 1.76250 1.77186 1.77724 1.79014 1.79408 1.80808 1.80993 1.81687 1.83325 1.83997 1.84281 1.85477 1.86221 1.87700 1.88697 1.89921 1.91701 1.91943 1.93645 1.93858 1.94367 1.95503 1.96508 1.97358 1.98227 1.98587 1.99772 1.99952 2.00605 2.01094 2.02311 2.04166 2.04222 2.05589 2.06677 2.08200 2.09642 2.10136 2.10921 2.11655 2.12603 2.13113 2.13318 2.14754 2.15212 2.16496 2.17894 2.19412 2.20245 2.20739 2.22503 2.23008 2.27403 2.28194 2.29153 2.31175 2.32756 2.33922 2.36216 2.36685 2.37873 2.40193 2.41485 2.43092 2.43566 2.43798 2.44850 2.45351 2.46927 2.48181 2.48790 2.49757 2.50349 2.51633 2.52244 2.53347 2.53452 2.53930 2.54638 2.54796 2.55414 2.56459 2.57319 2.59094 2.60366 2.60711 2.61851 2.62924 2.64477 2.64888 2.66709 2.67488 2.68263 2.68911 2.70033 2.71579 2.72161 2.73358 2.74380 2.75033 2.76000 2.76196 2.76967 2.77876 2.78266 2.79262 2.79640 2.81347 2.81765 2.82639 2.83218 2.84652 2.85022 2.85173 2.86191 2.86629 2.87058 2.88734 2.89020 2.90034 2.90248 2.92421 2.96876 2.97488 2.99599 3.00291 3.01875 3.02247 3.03432 3.04333 3.04525 3.05267 3.06796 3.08001 3.09787 3.10673 3.11613 3.13182 3.13735 3.14426 3.15174 3.17479 3.18972 3.20769 3.22663 3.22900 3.23983 3.25093 3.25497 3.26572 3.30005 3.32102 3.34158 3.35475 3.36778 3.37408 3.38540 3.40874 3.44523 3.46207 3.47636 3.52676 3.55693 3.56906 3.58443 3.61146 3.66239 3.68089 3.72550 3.78331 3.78809 3.79231 3.79768 3.80084 3.80504 3.81326 3.82387 3.84387 3.86040 3.88890 3.90502 3.95176 3.98737 3.99265 3.99750 4.01461 4.03441 4.04823 4.07116 4.07796 4.08218 4.12719 4.13957 4.15431 4.19395 4.23781 4.29488 4.30190 4.30387 4.44409 4.46463 4.61271 4.70525 4.84798 4.91002 5.00823 5.03151 5.04184 5.15302 5.17600 5.22527 5.24466 5.26291 5.35705 5.38505 5.42999 5.45983 5.46488 5.63354 5.73044 5.74461 5.83232 5.90513 5.97855 23.58457 23.73570 23.85636 23.89869 23.90558 23.91706 23.91998 23.93033 23.93891 23.94445 23.95693 23.97216 23.99213 24.06022 24.07542 24.10434 24.17613 35.56884 35.64802 35.72304 49.92331 49.92757 49.93837 49.97887 50.00298 50.02743 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 -0.024313 0.127874 -0.159640 0.069922 -0.210866 -0.209110 -0.283645 -0.007641 -0.275424 0.751643 0.319535 -0.279613 -0.482790 -0.254106 0.236208 -0.365724 -0.311418 -0.721390 -0.267264 0.185653 0.150090 -0.356030 -0.286367 -0.257032 -0.238233 -0.259664 0.168952 0.167302 0.173582 0.191195 0.196976 0.178578 0.168816 0.195642 0.192919 0.191029 0.174002 0.165942 0.162354 0.180591 0.183600 0.176515 0.182012 0.180947 0.178389 -0.00000 -1.05873999e+00 1.00965575e-01 1.73579584e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6910 0.2566 4.4120 5.1743 -133.5270 -129.5985 -148.4452 -0.3569 -9.0358 3.3388 3.6633 7.5917 -11.2550 -0.3569 -9.0358 3.3388 6.7564 -3.1581 23.8716 -45.7727 -2.8171 -54.9100 6.1218 -23.3408 3.2464 -17.8413 -7599.5455 -2076.9995 -1670.0435 93.1226 -288.2305 56.7564 33.9147 -64.0510 4.2455 -1631.4980 -1461.5040 -711.1693 125.7745 32.0245 50.9874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1275.2108105 6.46E-9 5.704E-6 3.2874654,5.8083823,-9.0958477,1.6998024,6.2419817,-0.7202543 C01 [X(C17H19N3O6)] -1.128481 -0.3217851 -1.6634593 -0.000007222 -0.000000435 -0.000004840 -0.000002225 0.000009999 0.000002281 0.000000852 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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:1.0756,-1.4277,1.2483;-.9103,1.3268,-.6852;-.0393,1.2977,1.3903;-4.4409,1.9965,.5261;2.143,.3047,-2.8893;5.1757,.4673,.6671;-3.4794,1.0282,.8337;1.5768,-.6176,-.8495;3.1049,-.5097,.9747;-2.471,-.9993,.2467;-1.1375,-.661,.5442;-.2352,-1.6873,.8538;-2.8565,-2.3449,.2359;-3.4957,.0494,.0046;-.6243,-3.0187,.8512;-1.941,-3.3459,.5391;-.6503,.7539,.4935;-4.4565,-.0625,-1.1433;1.9522,-.8217,.401;2.4636,.0272,-1.6188;3.98,.1133,.1784;3.7103,.4286,-1.1532;-.4357,2.6809,-.8615;-4.3971,3.0403,1.5078;.8497,-.1201,-3.3792;5.4699,.1749,2.0513;-3.8851,-2.6034,.014;.1102,-3.7791,1.0869;-2.2518,-4.3841,.5388;-4.3147,.7902,-1.8149;-5.4901,-.0226,-.7884;-4.3013,-.9808,-1.7075;4.4219,.9485,-1.7776;.65,2.716,-.7557;-.9033,3.3429,-.1308;-.7304,2.9603,-1.8708;-5.155,3.7616,1.1996;-4.6378,2.6494,2.5008;-3.4127,3.517,1.5234;.8106,.2373,-4.4067;.048,.3239,-2.7889;.7703,-1.2084,-3.3558;6.4773,.5563,2.209;4.765,.6839,2.7108;5.4401,-.9006,2.2337; Gaussian 16 GINC-DEPAZ21 APULGAR Optimization pyriminobac_methyl_E CONF10 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:1.0756,-1.4277,1.2483;-.9103,1.3268,-.6852;-.0393,1.2977,1.3903;-4.4409,1.9965,.5261;2.143,.3047,-2.8893;5.1757,.4673,.6671;-3.4794,1.0282,.8337;1.5768,-.6176,-.8495;3.1049,-.5097,.9747;-2.471,-.9993,.2467;-1.1375,-.661,.5442;-.2352,-1.6873,.8538;-2.8565,-2.3449,.2359;-3.4957,.0494,.0046;-.6243,-3.0187,.8512;-1.941,-3.3459,.5391;-.6503,.7539,.4935;-4.4565,-.0625,-1.1433;1.9522,-.8217,.401;2.4636,.0272,-1.6188;3.98,.1133,.1784;3.7103,.4286,-1.1532;-.4357,2.6809,-.8615;-4.3971,3.0403,1.5078;.8497,-.1201,-3.3792;5.4699,.1749,2.0513;-3.8851,-2.6034,.014;.1102,-3.7791,1.0869;-2.2518,-4.3841,.5388;-4.3147,.7902,-1.8149;-5.4901,-.0226,-.7884;-4.3013,-.9808,-1.7075;4.4219,.9485,-1.7776;.65,2.716,-.7557;-.9033,3.3429,-.1308;-.7304,2.9603,-1.8708;-5.155,3.7616,1.1996;-4.6378,2.6494,2.5008;-3.4127,3.517,1.5234;.8106,.2373,-4.4067;.048,.3239,-2.7889;.7703,-1.2084,-3.3558;6.4773,.5563,2.209;4.765,.6839,2.7108;5.4401,-.9006,2.2337; Optimization pyriminobac_methyl_E CONF10 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_E/octanol/CONF10/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 1.3932 1.3615 1.3361 1.4456 1.2138 1.3989 1.4336 1.3394 1.4467 1.3394 1.445 1.2829 1.3215 1.3394 1.3248 1.3371 1.4075 1.3998 1.4861 1.4011 1.4973 1.3872 1.39 1.0835 1.5011 1.3921 1.0831 1.0837 1.0947 1.0936 1.0888 1.3901 1.3946 1.08 1.0914 1.0913 1.0879 1.0908 1.0939 1.0938 1.0886 1.0901 1.0915 1.0887 1.0913 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 120.8263 116.4457 109.4111 118.3144 118.5412 112.1625 115.4542 114.9168 119.5787 121.2056 119.1546 118.7367 121.885 119.3453 122.1412 116.3102 121.4638 120.6078 119.4987 119.8741 115.1093 124.0065 120.8833 119.4256 118.8929 121.6803 120.1729 120.0638 119.7624 123.8924 111.8269 124.202 109.1579 110.7308 111.5832 107.0466 108.6996 109.4942 118.3439 113.3027 128.3534 119.0866 118.1992 122.7138 119.3465 117.4657 123.1864 115.3351 122.4269 122.238 110.178 110.2327 105.3533 109.985 110.5572 110.4502 105.4707 110.7743 110.767 109.8705 109.9476 109.926 104.7964 110.7657 110.5241 110.5424 110.1783 109.9364 104.8485 110.6734 110.729 110.29 110.2587 109.9443 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -63.7603 119.5429 -7.2573 172.7359 -0.8124 -177.7014 60.0984 -61.47 179.3634 178.3607 179.1468 -62.0245 60.2302 -0.6277 179.5808 178.4421 59.2126 -62.8829 -0.7589 178.8275 -179.6713 -60.7584 61.4243 178.2338 -1.4078 177.5886 -2.4035 -178.2033 1.5783 -178.6419 1.3505 -179.8707 0.5678 -1.4727 176.4251 175.6593 -6.4429 1.1416 179.5371 -176.0496 2.3459 -44.5486 135.1052 132.5954 -47.7509 -175.495 1.0334 6.5527 -176.9189 -53.9213 129.2012 123.9641 -52.9135 176.4931 -3.9016 -0.2279 179.3774 -0.3269 179.3205 -178.7163 0.9311 60.7177 -56.8833 -179.1216 -118.9041 123.4949 1.2566 -0.1365 -179.785 -179.7305 0.6211 179.7962 -0.2066 0.0127 -179.99 179.2747 -0.7225 -1.156 178.8467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00358 0.00435 0.00461 0.00499 0.00509 0.00535 0.01078 0.01121 0.01207 0.01424 0.01513 0.01648 0.01692 0.01772 0.01791 0.01841 0.02038 0.02151 0.02258 0.02301 0.02338 0.02494 0.02799 0.02881 0.03386 0.04378 0.04692 0.05327 0.05582 0.05776 0.06051 0.06713 0.08219 0.08254 0.08311 0.08358 0.08391 0.08395 0.08399 0.08428 0.10064 0.10935 0.11899 0.12096 0.12416 0.12549 0.12588 0.12684 0.12886 0.13912 0.15260 0.15601 0.17328 0.17688 0.17727 0.17883 0.18433 0.18587 0.18589 0.18684 0.18746 0.18845 0.18887 0.18972 0.19013 0.19643 0.20179 0.20381 0.20862 0.22516 0.22965 0.23037 0.23493 0.23543 0.23834 0.24274 0.24525 0.25031 0.26705 0.28847 0.30045 0.30891 0.31590 0.32004 0.32631 0.33049 0.33105 0.33218 0.33379 0.33683 0.33777 0.33793 0.33818 0.34041 0.34177 0.34269 0.34372 0.34538 0.34767 0.34998 0.35364 0.35542 0.35751 0.35817 0.36022 0.36167 0.36550 0.36851 0.37121 0.37880 0.39161 0.40391 0.41171 0.44217 0.44553 0.45407 0.46424 0.46961 0.47277 0.49575 0.50472 0.53249 0.55825 0.57137 0.59002 0.63472 0.71474 0.81915 Angle between quadratic step and forces= 74.96 degrees. 1 2 0.00045847 0.00000009 0.00000007 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 2.63284 2.57280 2.52483 2.73182 2.29374 2.64351 2.70910 2.53102 2.73396 2.53112 2.73062 2.42428 2.49723 2.53108 2.50357 2.52682 2.65977 2.64518 2.80836 2.64778 2.82952 2.62136 2.62675 2.04757 2.83669 2.63077 2.04678 2.04797 2.06866 2.06657 2.05758 2.62688 2.63550 2.04096 2.06246 2.06218 2.05583 2.06123 2.06723 2.06703 2.05718 2.06002 2.06264 2.05732 2.06218 2.06223 2.10882 2.03236 1.90958 2.06498 2.06893 1.95760 2.01506 2.00568 2.08704 2.11544 2.07964 2.07235 2.12730 2.08297 2.13177 2.03000 2.11994 2.10500 2.08565 2.09220 2.00904 2.16432 2.10981 2.08437 2.07507 2.12372 2.09741 2.09551 2.09025 2.16233 1.95175 2.16773 1.90517 1.93262 1.94749 1.86832 1.89717 1.91103 2.06549 1.97751 2.24019 2.07845 2.06297 2.14176 2.08299 2.05016 2.15001 2.01298 2.13675 2.13346 1.92297 1.92392 1.83876 1.91960 1.92959 1.92772 1.84081 1.93338 1.93325 1.91760 1.91895 1.91857 1.82904 1.93323 1.92901 1.92933 1.92297 1.91875 1.82995 1.93161 1.93259 1.92492 1.92438 1.91889 -1.11283 2.08642 -0.12666 3.01481 -0.01418 -3.10147 1.04891 -1.07285 3.13048 3.11298 3.12670 -1.08253 1.05121 -0.01096 3.13428 3.11440 1.03346 -1.09751 -0.01325 3.12113 -3.13586 -1.06043 1.07206 3.11077 -0.02457 3.09950 -0.04195 -3.11023 0.02755 -3.11789 0.02357 -3.13934 0.00991 -0.02570 3.07920 3.06583 -0.11245 0.01992 3.13351 -3.07264 0.04094 -0.77752 2.35803 2.31423 -0.83341 -3.06297 0.01804 0.11437 -3.08782 -0.94110 2.25499 2.16358 -0.92351 3.08039 -0.06810 -0.00398 3.13073 -0.00570 3.12973 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3.12112 -3.13592 -1.06049 1.07199 3.11072 -0.02466 3.09934 -0.04202 -3.11017 0.02765 -3.11782 0.02354 -3.13928 0.01000 -0.02572 3.07915 3.06583 -0.11248 0.01995 3.13351 -3.07263 0.04093 -0.77748 2.35811 2.31428 -0.83332 -3.06295 0.01802 0.11442 -3.08780 -0.94111 2.25491 2.16354 -0.92362 3.08039 -0.06811 -0.00395 3.13074 -0.00571 3.12973 -3.11917 0.01627 1.05980 -0.99278 -3.12622 -2.07524 2.15537 0.02192 -0.00240 -3.13786 -3.13689 0.01083 3.13803 -0.00360 0.00017 -3.14145 3.12891 -0.01265 -0.02023 3.12139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001829 0.000458 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.094882e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 712 A 686 A 686 1088 712 95 95 2466.3116501185 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 -0.0489581242 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.907673 0.000000 2.948088 2.251020 0.000000 6.532922 3.792192 4.539748 0.000000 4.610891 3.902007 4.905411 7.607577 0.000000 4.554142 6.293448 5.330022 9.738488 4.676667 0.000000 5.191458 2.999404 3.495204 1.398887 6.782029 8.674864 0.000000 2.303961 3.161287 3.361086 6.703655 2.309116 4.053318 5.577375 0.000000 2.244069 4.716962 3.650386 7.963755 4.064248 2.310288 6.762952 2.382055 0.000000 3.710088 2.952103 3.535108 3.596370 5.729204 7.797407 2.339306 4.210904 5.644448 0.000000 2.445691 2.348339 2.399680 4.239734 4.846005 6.414466 2.901999 3.051552 4.266877 1.407490 0.000000 1.393237 3.450944 3.039120 5.600533 4.861516 5.827093 4.230720 2.707130 3.543650 2.416720 1.401143 0.000000 4.162630 4.256470 4.747395 4.630617 6.463940 8.521222 3.481840 4.880134 6.281090 1.399772 2.425986 2.772292 0.000000 4.962421 2.965128 3.927486 2.226347 6.343151 8.706762 1.282875 5.187011 6.694901 1.486119 2.521317 3.790548 2.488925 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0.3396972 0.1329117 0.1252323 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= 1.31D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.56D-07 NBFU= 683 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 -1275.21081047136 -1275.21081047 1 1.270210543979e+03 -7.914565442442e+03 2.902872476083e+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. 13950 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= 760000000 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= 5.59D-14 1.00D-09 XBig12= 2.67D+02 5.44D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.59D-14 1.00D-09 XBig12= 4.92D+01 7.88D-01. 135 vectors produced by pass 2 Test12= 5.59D-14 1.00D-09 XBig12= 4.42D-01 4.99D-02. 135 vectors produced by pass 3 Test12= 5.59D-14 1.00D-09 XBig12= 2.03D-03 3.38D-03. 135 vectors produced by pass 4 Test12= 5.59D-14 1.00D-09 XBig12= 4.68D-06 1.16D-04. 115 vectors produced by pass 5 Test12= 5.59D-14 1.00D-09 XBig12= 7.97D-09 4.37D-06. 53 vectors produced by pass 6 Test12= 5.59D-14 1.00D-09 XBig12= 1.29D-11 3.12D-07. 3 vectors produced by pass 7 Test12= 5.59D-14 1.00D-09 XBig12= 2.19D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 846 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.395 -6.681 345.495 -37.932 4.015 295.552 390.462 -8.158 377.596 -45.920 3.420 338.678 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT142723.800S 2022-06-27T18:37:49.000 -19.18511 -19.17734 -19.17321 -19.17257 -19.17152 -19.12471 -14.36397 -14.32058 -14.31963 -10.31979 -10.31556 -10.28938 -10.28883 -10.25832 -10.22686 -10.22041 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19068 -10.18827 -10.18774 -10.17875 -10.17091 -1.12396 -1.11659 -1.09569 -1.09434 -1.09303 -1.03335 -0.98728 -0.90623 -0.90335 -0.87055 -0.80827 -0.79014 -0.77538 -0.74191 -0.73693 -0.72746 -0.70092 -0.68750 -0.68459 -0.64823 -0.63721 -0.61862 -0.59240 -0.57164 -0.56444 -0.55325 -0.54090 -0.52450 -0.51922 -0.50370 -0.49910 -0.49350 -0.48904 -0.48350 -0.47813 -0.47761 -0.47627 -0.47223 -0.46786 -0.44673 -0.44068 -0.43616 -0.42899 -0.42409 -0.42125 -0.41768 -0.40652 -0.40311 -0.39572 -0.38941 -0.37825 -0.37453 -0.37135 -0.36811 -0.36509 -0.36346 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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 -0.024313 0.127874 -0.159640 0.069922 -0.210866 -0.209109 -0.283645 -0.007641 -0.275424 0.751643 0.319535 -0.279613 -0.482791 -0.254106 0.236208 -0.365724 -0.311418 -0.721390 -0.267264 0.185653 0.150090 -0.356030 -0.286367 -0.257032 -0.238233 -0.259664 0.168952 0.167302 0.173582 0.191195 0.196976 0.178578 0.168816 0.195642 0.192920 0.191029 0.174002 0.165942 0.162354 0.180591 0.183600 0.176515 0.182012 0.180947 0.178389 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 -0.024313 0.127874 -0.159640 0.069922 -0.210866 -0.209109 -0.283645 -0.007641 -0.275424 0.751643 0.319535 -0.279613 -0.313838 -0.254106 0.403510 -0.192142 -0.311418 -0.154641 -0.267264 0.185653 0.150090 -0.187214 0.293224 0.245266 0.302473 0.281684 -0.00000 -1.05873784e+00 1.00964384e-01 1.73579406e+00 3.73394898e+02 -6.68114127e+00 3.45494648e+02 -3.79324980e+01 4.01469867e+00 2.95552470e+02 -4.4387 -0.0007 -0.0005 0.0003 1.6663 8.2181 20.0433 30.7782 31.1691 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 19.9907 30.7213 31.1475 36.3806 55.4044 66.9269 88.4227 89.7571 98.3819 108.4112 120.7245 135.4026 145.2540 166.4313 170.9484 176.8308 184.3642 194.6309 200.3279 208.5208 224.8816 229.0527 240.2086 255.5083 261.2931 299.9443 308.1623 332.7168 342.1717 357.1001 383.8532 408.6042 426.3401 454.2519 472.7075 509.4081 545.4773 577.2953 596.6265 626.7881 635.4424 668.0407 686.0706 699.7350 708.1382 727.3777 735.4375 773.7486 782.7506 789.3307 828.6507 830.8456 843.4041 888.1096 922.2737 928.1518 948.5448 972.0657 1002.0965 1004.1663 1005.1370 1031.8272 1041.4274 1059.1728 1076.4094 1081.2488 1091.6208 1131.1505 1158.1313 1167.8572 1170.2664 1173.3903 1174.4113 1183.3575 1201.8348 1212.3739 1213.0671 1214.8958 1221.1217 1253.4819 1282.3254 1314.7133 1325.7875 1340.7234 1370.2983 1394.0725 1408.2787 1432.0700 1461.3824 1463.9615 1465.9798 1470.1053 1471.7257 1475.5989 1477.7176 1478.2430 1481.7905 1482.4387 1482.6476 1490.9075 1491.7494 1496.9349 1500.8539 1503.6287 1583.0569 1606.3539 1617.3917 1637.5057 1668.4141 1726.6848 3021.0525 3034.2959 3047.7457 3048.8138 3052.0400 3087.2565 3092.5140 3127.0755 3127.4362 3131.0849 3134.4633 3139.5195 3153.2084 3156.4135 3161.7883 3180.5691 3193.4113 3204.1637 3232.1192 5.4275 3.8018 4.1170 4.8994 3.2090 4.7180 3.2709 3.2106 3.3105 3.1285 2.4174 2.6109 1.4222 3.6585 1.6173 1.4915 2.6656 1.4919 1.9371 2.3643 3.6115 3.2940 3.0957 4.0214 4.4125 4.2228 5.1348 4.2036 5.8110 5.2140 5.1494 5.5297 4.7145 7.3591 5.0709 6.9709 4.1560 4.0952 5.4693 6.4094 5.4035 5.9988 5.0024 3.0592 11.9738 4.7754 3.7874 3.9457 3.4913 2.4436 2.6292 3.1260 4.9931 6.0496 6.7164 1.5970 4.5696 7.4600 8.5630 2.0774 2.7404 2.0178 1.6378 5.5663 4.6581 2.2972 3.4911 2.5546 1.9851 1.2809 1.2656 1.2687 1.2606 1.9933 1.3975 1.5407 1.6391 1.6632 1.7549 2.5076 4.5819 7.7911 8.4610 4.0856 7.3387 1.2022 3.0636 2.1112 1.4561 1.1742 1.0900 1.1755 1.0458 1.0569 1.6892 1.0628 1.0770 1.0615 1.0634 1.0503 1.0659 1.6604 1.7723 2.0266 9.6349 7.1080 8.4232 6.5802 10.4426 11.6571 1.0303 1.0386 1.0294 1.0299 1.0298 1.0994 1.1083 1.1087 1.1083 1.1042 1.1066 1.1013 1.1067 1.1079 1.1066 1.0881 1.0930 1.0968 1.0948 0.0013 0.0021 0.0024 0.0038 0.0058 0.0125 0.0151 0.0152 0.0189 0.0217 0.0208 0.0282 0.0177 0.0597 0.0278 0.0275 0.0534 0.0333 0.0458 0.0606 0.1076 0.1018 0.1052 0.1547 0.1775 0.2238 0.2873 0.2742 0.4009 0.3917 0.4470 0.5439 0.5049 0.8947 0.6676 1.0658 0.7286 0.8041 1.1471 1.4836 1.2855 1.5773 1.3873 0.8825 3.5377 1.4886 1.2069 1.3918 1.2603 0.8970 1.0637 1.2714 2.0926 2.8113 3.3659 0.8106 2.4224 4.1532 5.0664 1.2342 1.6312 1.2658 1.0465 3.6792 3.1799 1.5824 2.4511 1.9258 1.5688 1.0293 1.0212 1.0292 1.0244 1.6445 1.1893 1.3342 1.4211 1.4464 1.5418 2.3214 4.4391 7.9343 8.7623 4.3270 8.1190 1.3766 3.5798 2.5510 1.8322 1.4827 1.3801 1.4968 1.3346 1.3558 2.1733 1.3683 1.3933 1.3744 1.3773 1.3755 1.3975 2.1922 2.3521 2.6996 14.2262 10.8063 12.9825 10.3957 17.1264 20.4770 5.5405 5.6337 5.6338 5.6405 5.6518 6.1735 6.2449 6.3875 6.3867 6.3779 6.4057 6.3956 6.4832 6.5032 6.5181 6.4851 6.5670 6.6346 6.7387 0.4062 0.8198 0.2663 0.7830 2.4500 4.4295 3.1781 4.2377 18.1737 2.7687 0.7210 0.5352 1.2210 5.0002 0.3411 1.0569 2.9216 0.7215 4.9641 3.0313 1.0830 4.9095 14.9571 4.5757 1.8291 8.5923 4.9352 5.3917 4.7595 20.5431 2.9219 5.6314 37.8623 19.0898 2.3640 0.8962 5.8817 5.4796 12.7209 7.4407 6.4119 12.4355 16.5372 10.2295 0.0577 34.6286 40.8468 3.2204 17.7001 27.9137 123.0212 34.3562 34.4084 100.6800 39.0167 7.1206 24.0464 25.2293 69.2730 4.6960 23.0816 47.0390 2.4634 313.3722 107.4354 192.4531 117.2334 88.9589 65.1735 2.6906 0.8623 1.3709 4.8078 503.9028 46.7368 21.8604 187.6575 244.4731 220.2663 527.2290 434.6728 99.0593 127.5779 214.5961 814.2991 14.9939 1.4052 247.9289 10.8251 8.2615 5.7993 36.8889 15.6031 13.0847 73.6238 11.8337 7.6193 19.0361 30.4192 36.5634 20.8743 84.1726 31.4741 33.7473 644.2456 86.5994 1113.2309 69.4696 31.9306 637.5786 89.5590 5.7724 45.0247 33.7255 40.1946 9.8623 45.9661 25.6173 20.8737 21.6475 18.8754 13.2462 21.1360 14.4885 12.9848 3.2200 7.8408 2.5970 1.7091 0.01 0.11 0.08 0.06 0.06 0.05 0.07 0.06 0.05 0.11 -0.06 -0.06 -0.04 -0.04 -0.01 -0.14 -0.15 -0.10 0.09 -0.03 -0.03 0.00 0.05 0.04 -0.05 -0.01 -0.00 -0.01 0.02 -0.00 0.01 0.05 0.04 -0.01 0.07 0.06 -0.05 0.01 -0.01 0.02 -0.01 -0.04 -0.05 0.07 0.05 -0.07 0.04 0.02 0.05 0.06 0.05 -0.04 -0.02 -0.08 -0.01 0.05 0.04 -0.04 -0.03 -0.01 -0.09 -0.08 -0.05 -0.09 -0.10 -0.06 0.12 0.07 0.07 0.21 -0.09 -0.05 0.02 0.04 0.05 -0.15 -0.15 -0.10 -0.06 -0.01 -0.04 -0.06 0.09 0.07 -0.10 0.03 0.01 -0.05 -0.01 -0.07 -0.03 -0.04 -0.13 -0.09 -0.01 -0.07 -0.12 -0.16 -0.10 0.12 0.11 0.07 0.13 0.04 0.08 0.14 0.08 0.08 0.22 -0.11 -0.08 0.24 -0.11 -0.07 0.23 -0.06 0.02 0.01 0.02 0.03 -0.02 0.13 0.07 0.11 0.04 0.08 -0.19 -0.22 -0.15 -0.20 -0.07 -0.07 -0.06 -0.15 -0.08 0.02 0.04 -0.02 0.06 -0.01 -0.08 0.03 0.05 -0.08 0.03 -0.03 0.05 -0.09 0.06 0.02 -0.04 -0.07 0.05 -0.02 0.02 0.00 -0.03 0.06 -0.00 -0.01 -0.01 0.01 0.03 -0.02 0.00 0.02 0.01 -0.03 0.01 0.03 -0.03 0.01 -0.02 0.02 0.06 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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_E CONF10 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 2466.3116501185 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 -0.0489581242 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.907673 0.000000 2.948088 2.251020 0.000000 6.532922 3.792192 4.539748 0.000000 4.610891 3.902007 4.905411 7.607577 0.000000 4.554142 6.293448 5.330022 9.738488 4.676667 0.000000 5.191458 2.999404 3.495204 1.398887 6.782029 8.674864 0.000000 2.303961 3.161287 3.361086 6.703655 2.309116 4.053318 5.577375 0.000000 2.244069 4.716962 3.650386 7.963755 4.064248 2.310288 6.762952 2.382055 0.000000 3.710088 2.952103 3.535108 3.596370 5.729204 7.797407 2.339306 4.210904 5.644448 0.000000 2.445691 2.348339 2.399680 4.239734 4.846005 6.414466 2.901999 3.051552 4.266877 1.407490 0.000000 1.393237 3.450944 3.039120 5.600533 4.861516 5.827093 4.230720 2.707130 3.543650 2.416720 1.401143 0.000000 4.162630 4.256470 4.747395 4.630617 6.463940 8.521222 3.481840 4.880134 6.281090 1.399772 2.425986 2.772292 0.000000 4.962421 2.965128 3.927486 2.226347 6.343151 8.706762 1.282875 5.187011 6.694901 1.486119 2.521317 3.790548 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4.548179 5.790285 3.957287 2.722353 4.953717 4.021866 4.775198 8.270935 1.091504 7.296334 5.913936 5.175108 5.863939 5.676743 6.869526 5.337571 4.525163 4.709186 5.823731 4.672804 8.975681 8.856022 7.977093 1.787793 1.786384 0.000000 5.834206 7.971652 6.609563 11.140651 6.696362 2.019774 10.062291 5.894692 3.746076 9.292043 7.889166 7.206089 9.971467 10.226326 8.065809 9.427780 7.333840 11.452891 5.064043 5.571519 3.249068 4.356202 7.856935 11.176509 7.959553 1.088685 11.053544 7.784258 10.168255 11.520112 12.350614 11.570602 4.502379 6.885570 8.228768 8.624042 12.108013 11.314199 10.346421 8.716694 8.146748 8.164033 0.000000 4.495543 6.644948 5.020150 9.552216 6.195059 2.095759 8.462371 4.953203 2.682315 7.827152 6.429828 5.837207 8.566589 8.715833 6.797983 8.119482 5.852104 10.022330 3.938788 4.947014 2.712029 4.013411 6.617870 9.536427 7.284439 1.091259 9.638633 6.650022 8.923981 10.145610 10.858635 10.222003 4.509215 5.751411 6.875590 7.508083 10.495835 9.608293 8.735629 8.154456 7.254422 7.506151 1.788864 0.000000 4.505322 7.335474 5.963885 10.437621 6.210280 2.096464 9.232411 4.950856 2.681639 8.157381 6.795353 5.893378 8.655113 9.258532 6.570754 7.958103 6.546680 10.490420 3.940873 4.955974 2.717383 4.028560 7.545333 10.622050 7.292765 1.091287 9.735792 6.165124 8.612316 10.696037 11.374211 10.508721 4.532751 6.705298 7.989750 8.356273 11.621630 10.688187 9.919283 8.174444 7.469995 7.290004 1.788548 1.787229 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:1.1866,1.565,-1.0002;-.972,-1.334,.4852;-.1508,-.9967,-1.5834;-4.5732,-1.5023,-.6912;2.206,-.9631,2.7186;5.1303,-.7112,-.9223;-3.5431,-.5706,-.8576;1.6692,.3532,.899;3.1398,.4604,-.9719;-2.3585,1.2345,.0429;-1.0646,.8548,-.3606;-.0888,1.8482,-.5163;-2.6322,2.5814,.308;-3.4597,.2406,.1328;-.3674,3.183,-.2615;-1.6452,3.5479,.1536;-.6939,-.579,-.5815;-4.3807,.2162,1.3179;2.0304,.7507,-.3084;2.5181,-.4858,1.5068;3.9795,-.3611,-.3332;3.7164,-.8904,.93;-.6058,-2.7298,.3991;-4.6382,-2.3517,-1.8443;.9638,-.5365,3.3252;5.4147,-.1967,-2.2423;-3.6306,2.8733,.6113;.4211,3.9151,-.3856;-1.8698,4.5896,.3508;-4.2933,-.7522,1.8209;-5.4222,.32,1.001;-4.1375,1.0028,2.0304;4.3976,-1.5673,1.4243;.4705,-2.828,.2475;-1.1432,-3.2111,-.4197;-.8985,-3.1637,1.3528;-5.4452,-3.0568,-1.6411;-4.8695,-1.7705,-2.7417;-3.6968,-2.8914,-1.982;.9198,-1.0697,4.2732;.1146,-.8039,2.6961;.9732,.541,3.4993;6.3835,-.619,-2.5036;4.6551,-.5228,-2.9547;5.4688,.8931,-2.2287; 0.3396972 0.1329117 0.1252323 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= 1.31D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.56D-07 NBFU= 683 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 -1275.21081047144 -1275.21081047 1 1.270210547344e+03 -7.914565445674e+03 2.902872475951e+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. PT1192.700S 2022-06-27T18:38:43.000 -19.18511 -19.17734 -19.17321 -19.17257 -19.17152 -19.12471 -14.36397 -14.32058 -14.31963 -10.31979 -10.31555 -10.28938 -10.28883 -10.25832 -10.22686 -10.22041 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19068 -10.18827 -10.18774 -10.17875 -10.17091 -1.12396 -1.11659 -1.09569 -1.09434 -1.09304 -1.03335 -0.98728 -0.90623 -0.90335 -0.87055 -0.80827 -0.79014 -0.77538 -0.74191 -0.73693 -0.72746 -0.70092 -0.68750 -0.68459 -0.64823 -0.63721 -0.61862 -0.59240 -0.57164 -0.56444 -0.55325 -0.54090 -0.52450 -0.51922 -0.50370 -0.49910 -0.49350 -0.48904 -0.48350 -0.47813 -0.47761 -0.47627 -0.47223 -0.46786 -0.44673 -0.44068 -0.43616 -0.42899 -0.42409 -0.42125 -0.41768 -0.40652 -0.40311 -0.39572 -0.38941 -0.37825 -0.37453 -0.37135 -0.36811 -0.36509 -0.36346 -0.35997 -0.35612 -0.33695 -0.32558 -0.31700 -0.30037 -0.28958 -0.28898 -0.28546 -0.28247 -0.26584 -0.24756 -0.24359 -0.05598 -0.04170 -0.02277 -0.01753 -0.00058 0.00200 0.01114 0.01284 0.01988 0.02125 0.02571 0.02894 0.03345 0.03774 0.03953 0.04070 0.04691 0.05268 0.05407 0.05558 0.05856 0.06277 0.06480 0.06717 0.07171 0.07556 0.07982 0.08459 0.08863 0.09178 0.09423 0.09680 0.10091 0.10686 0.10830 0.11161 0.11417 0.11765 0.11891 0.12356 0.12627 0.12966 0.13432 0.13583 0.13828 0.14095 0.14456 0.14731 0.15039 0.15323 0.15390 0.15736 0.15957 0.16126 0.16373 0.16787 0.17191 0.17374 0.17507 0.17706 0.18093 0.18347 0.18575 0.19167 0.19491 0.19723 0.20037 0.20126 0.20349 0.20753 0.20989 0.21173 0.21357 0.21778 0.21921 0.21997 0.22176 0.22464 0.23086 0.23117 0.23503 0.23931 0.24281 0.24547 0.24747 0.24987 0.25362 0.25813 0.26109 0.26337 0.26549 0.26815 0.27015 0.27039 0.27227 0.27464 0.27807 0.28248 0.28389 0.28961 0.29236 0.29749 0.30021 0.30139 0.30450 0.30553 0.31006 0.31270 0.31650 0.31893 0.32090 0.32473 0.32641 0.33006 0.33491 0.33746 0.33807 0.34366 0.34771 0.35258 0.35308 0.35784 0.35940 0.36318 0.36666 0.36858 0.37521 0.37725 0.38548 0.38687 0.39322 0.39691 0.39942 0.40839 0.41213 0.41438 0.42021 0.43505 0.43622 0.44439 0.44521 0.44799 0.45155 0.45461 0.45664 0.45880 0.46834 0.47182 0.47949 0.48455 0.49052 0.49479 0.49623 0.50363 0.51230 0.51422 0.52446 0.53107 0.53839 0.54478 0.55024 0.55524 0.55796 0.56713 0.57016 0.57392 0.58093 0.58582 0.59255 0.59931 0.60394 0.61299 0.61477 0.61627 0.62356 0.62464 0.63065 0.63974 0.64481 0.64668 0.65251 0.65494 0.66181 0.66701 0.67295 0.67861 0.68192 0.68395 0.69134 0.69354 0.69594 0.70508 0.71509 0.71982 0.72194 0.72642 0.72954 0.73347 0.73891 0.74430 0.74813 0.75297 0.75622 0.75969 0.76550 0.76742 0.77688 0.78072 0.79107 0.80061 0.80615 0.80860 0.81693 0.82589 0.83281 0.83955 0.84264 0.84894 0.85661 0.86725 0.87855 0.89083 0.90510 0.91639 0.91788 0.93685 0.93834 0.94647 0.95195 0.95948 0.96086 0.96843 0.98073 0.99031 0.99209 1.00458 1.00690 1.01161 1.01725 1.02322 1.03220 1.04341 1.05336 1.05653 1.06043 1.06322 1.07498 1.07979 1.08235 1.09228 1.09421 1.10122 1.10220 1.11100 1.11776 1.12734 1.13321 1.14807 1.15347 1.16688 1.18031 1.18630 1.19089 1.19848 1.21385 1.22133 1.22826 1.24377 1.24904 1.25861 1.27261 1.28640 1.29033 1.29518 1.30061 1.31048 1.32787 1.33251 1.33593 1.34372 1.35206 1.35592 1.36030 1.36969 1.38038 1.38571 1.39926 1.41183 1.41453 1.43114 1.43932 1.45277 1.45444 1.46110 1.47210 1.47878 1.48474 1.48580 1.49531 1.50749 1.51600 1.53105 1.53152 1.54062 1.54723 1.55004 1.55723 1.56413 1.56834 1.57685 1.58225 1.58313 1.59262 1.59765 1.60047 1.60884 1.61104 1.61808 1.62395 1.63207 1.64013 1.64443 1.65383 1.66060 1.67289 1.67906 1.68469 1.68773 1.69857 1.70517 1.71006 1.71127 1.71780 1.72629 1.73811 1.74233 1.75335 1.75933 1.76250 1.77186 1.77724 1.79014 1.79408 1.80808 1.80993 1.81687 1.83325 1.83997 1.84281 1.85477 1.86221 1.87700 1.88697 1.89921 1.91701 1.91943 1.93645 1.93858 1.94367 1.95503 1.96508 1.97358 1.98227 1.98587 1.99772 1.99952 2.00605 2.01094 2.02311 2.04166 2.04222 2.05589 2.06677 2.08200 2.09642 2.10136 2.10921 2.11655 2.12603 2.13113 2.13318 2.14754 2.15212 2.16496 2.17894 2.19412 2.20245 2.20739 2.22503 2.23008 2.27403 2.28194 2.29153 2.31175 2.32756 2.33922 2.36216 2.36685 2.37873 2.40193 2.41485 2.43092 2.43566 2.43798 2.44850 2.45351 2.46927 2.48181 2.48790 2.49757 2.50349 2.51633 2.52244 2.53347 2.53452 2.53930 2.54638 2.54796 2.55414 2.56459 2.57319 2.59094 2.60366 2.60711 2.61851 2.62924 2.64477 2.64888 2.66709 2.67488 2.68263 2.68911 2.70033 2.71579 2.72161 2.73358 2.74380 2.75033 2.76000 2.76196 2.76967 2.77876 2.78266 2.79262 2.79640 2.81347 2.81765 2.82639 2.83218 2.84652 2.85022 2.85173 2.86191 2.86629 2.87058 2.88734 2.89020 2.90034 2.90248 2.92421 2.96876 2.97488 2.99599 3.00291 3.01874 3.02247 3.03432 3.04333 3.04525 3.05267 3.06796 3.08001 3.09787 3.10673 3.11613 3.13182 3.13735 3.14426 3.15174 3.17479 3.18972 3.20769 3.22663 3.22900 3.23983 3.25093 3.25497 3.26572 3.30005 3.32102 3.34158 3.35475 3.36778 3.37408 3.38540 3.40874 3.44523 3.46207 3.47636 3.52676 3.55693 3.56906 3.58443 3.61146 3.66239 3.68089 3.72550 3.78331 3.78809 3.79231 3.79768 3.80084 3.80504 3.81326 3.82387 3.84387 3.86040 3.88890 3.90502 3.95176 3.98737 3.99265 3.99750 4.01461 4.03441 4.04823 4.07116 4.07796 4.08218 4.12719 4.13957 4.15431 4.19395 4.23781 4.29488 4.30190 4.30387 4.44409 4.46463 4.61271 4.70525 4.84798 4.91002 5.00823 5.03151 5.04184 5.15302 5.17600 5.22527 5.24466 5.26291 5.35705 5.38505 5.42999 5.45983 5.46488 5.63354 5.73044 5.74461 5.83232 5.90513 5.97855 23.58457 23.73570 23.85636 23.89869 23.90558 23.91706 23.91998 23.93033 23.93891 23.94445 23.95693 23.97216 23.99213 24.06022 24.07542 24.10434 24.17613 35.56884 35.64802 35.72304 49.92331 49.92757 49.93837 49.97887 50.00298 50.02743 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 -0.024313 0.127875 -0.159641 0.069923 -0.210867 -0.209110 -0.283646 -0.007641 -0.275424 0.751644 0.319535 -0.279613 -0.482790 -0.254105 0.236208 -0.365724 -0.311417 -0.721390 -0.267264 0.185653 0.150089 -0.356030 -0.286367 -0.257032 -0.238233 -0.259664 0.168952 0.167302 0.173582 0.191195 0.196976 0.178578 0.168816 0.195642 0.192919 0.191029 0.174002 0.165942 0.162354 0.180591 0.183600 0.176515 0.182012 0.180947 0.178389 -0.00000 -2.6911 0.2566 4.4120 5.1743 -133.5270 -129.5985 -148.4452 -0.3569 -9.0358 3.3388 3.6633 7.5917 -11.2550 -0.3569 -9.0358 3.3388 6.7564 -3.1581 23.8716 -45.7727 -2.8170 -54.9100 6.1218 -23.3408 3.2464 -17.8413 -7599.5456 -2076.9995 -1670.0435 93.1226 -288.2307 56.7564 33.9147 -64.0511 4.2455 -1631.4979 -1461.5040 -711.1693 125.7745 32.0245 50.9874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2022-06-27T00:00:00.000 0 Wavefunction pyriminobac_methyl_E CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2108105 RMSD=9.034e-09 Dipole=-1.128483,-0.321787,-1.6634616 Quadrupole=3.287469,5.808381,-9.09585,1.6998082,6.2419905,-0.7202564 PG=C01 [X(C17H19N3O6)] 0 1.0755633812 -1.4277412894 1.2483038383 0 -0.9103396319 1.326826276 -0.6852049225 0 -0.0393283932 1.2977106358 1.390266713 0 -4.4409280421 1.9965454732 0.5260524788 0 2.1430399593 0.3047205889 -2.8892535672 0 5.1757086797 0.4673130895 0.6671067891 0 -3.4793997978 1.0282074178 0.8337363423 0 1.5767905564 -0.6176356497 -0.8494897399 0 3.1048708951 -0.5096609028 0.9746527611 0 -2.4709788745 -0.9993065825 0.2466869757 0 -1.1375424992 -0.6610208802 0.5442408655 0 -0.2352034418 -1.6872623869 0.8537801318 0 -2.8565240733 -2.34489141 0.2358753679 0 -3.4957479114 0.0494053675 0.0046111192 0 -0.6243114491 -3.0187324586 0.8511566035 0 -1.9409835544 -3.3458930705 0.539070119 0 -0.6503415272 0.7539046768 0.4934735288 0 -4.4564963082 -0.062512576 -1.1433288786 0 1.9521644141 -0.8217222992 0.4010077785 0 2.4635813927 0.027157228 -1.6187852389 0 3.9799667498 0.1132682488 0.1783532387 0 3.7103320791 0.4285818752 -1.1531545613 0 -0.4357013791 2.6808742768 -0.8615226614 0 -4.3971049734 3.0402943135 1.5078133106 0 0.8497425083 -0.1200643734 -3.379171661 0 5.4698520316 0.174933517 2.0512928353 0 -3.8851093351 -2.6034102957 0.0140489329 0 0.1101619042 -3.7790597641 1.0869076427 0 -2.2517540328 -4.3841179792 0.5388000313 0 -4.3146549738 0.790219773 -1.8149491021 0 -5.4900980952 -0.0225623143 -0.7883679345 0 -4.3012824783 -0.9807750098 -1.7074552379 0 4.421868353 0.9484652326 -1.7775775418 0 0.6499924837 2.716013824 -0.7556690551 0 -0.9033004615 3.3428545026 -0.1307814627 0 -0.7303589809 2.9602607046 -1.870802652 0 -5.1550384884 3.7616194179 1.1996337345 0 -4.6377951445 2.649357374 2.5007511206 0 -3.4127403828 3.516988955 1.5234087962 0 0.8105906197 0.2373400309 -4.4066978533 0 0.0479684144 0.32391922 -2.7889271963 0 0.7702801612 -1.2084217369 -3.355817131 0 6.4772875207 0.5562918675 2.2090086448 0 4.7649883931 0.6839473873 2.7107760779 0 5.440093039 -0.9005967313 2.2336590609 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:1.0756,-1.4277,1.2483;-.9103,1.3268,-.6852;-.0393,1.2977,1.3903;-4.4409,1.9965,.5261;2.143,.3047,-2.8893;5.1757,.4673,.6671;-3.4794,1.0282,.8337;1.5768,-.6176,-.8495;3.1049,-.5097,.9747;-2.471,-.9993,.2467;-1.1375,-.661,.5442;-.2352,-1.6873,.8538;-2.8565,-2.3449,.2359;-3.4957,.0494,.0046;-.6243,-3.0187,.8512;-1.941,-3.3459,.5391;-.6503,.7539,.4935;-4.4565,-.0625,-1.1433;1.9522,-.8217,.401;2.4636,.0272,-1.6188;3.98,.1133,.1784;3.7103,.4286,-1.1532;-.4357,2.6809,-.8615;-4.3971,3.0403,1.5078;.8497,-.1201,-3.3792;5.4699,.1749,2.0513;-3.8851,-2.6034,.014;.1102,-3.7791,1.0869;-2.2518,-4.3841,.5388;-4.3147,.7902,-1.8149;-5.4901,-.0226,-.7884;-4.3013,-.9808,-1.7075;4.4219,.9485,-1.7776;.65,2.716,-.7557;-.9033,3.3429,-.1308;-.7304,2.9603,-1.8708;-5.155,3.7616,1.1996;-4.6378,2.6494,2.5008;-3.4127,3.517,1.5234;.8106,.2373,-4.4067;.048,.3239,-2.7889;.7703,-1.2084,-3.3558;6.4773,.5563,2.209;4.765,.6839,2.7108;5.4401,-.9006,2.2337; 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_E CONF10 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 2466.3116501185 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 -0.0489581242 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.907673 0.000000 2.948088 2.251020 0.000000 6.532922 3.792192 4.539748 0.000000 4.610891 3.902007 4.905411 7.607577 0.000000 4.554142 6.293448 5.330022 9.738488 4.676667 0.000000 5.191458 2.999404 3.495204 1.398887 6.782029 8.674864 0.000000 2.303961 3.161287 3.361086 6.703655 2.309116 4.053318 5.577375 0.000000 2.244069 4.716962 3.650386 7.963755 4.064248 2.310288 6.762952 2.382055 0.000000 3.710088 2.952103 3.535108 3.596370 5.729204 7.797407 2.339306 4.210904 5.644448 0.000000 2.445691 2.348339 2.399680 4.239734 4.846005 6.414466 2.901999 3.051552 4.266877 1.407490 0.000000 1.393237 3.450944 3.039120 5.600533 4.861516 5.827093 4.230720 2.707130 3.543650 2.416720 1.401143 0.000000 4.162630 4.256470 4.747395 4.630617 6.463940 8.521222 3.481840 4.880134 6.281090 1.399772 2.425986 2.772292 0.000000 4.962421 2.965128 3.927486 2.226347 6.343151 8.706762 1.282875 5.187011 6.694901 1.486119 2.521317 3.790548 2.488925 0.000000 2.361896 4.618019 4.389137 6.310726 5.717888 6.769536 4.952732 3.674549 4.496387 2.802436 2.432367 1.387164 2.411515 4.286637 0.000000 3.644431 4.939168 5.089586 5.898436 6.462169 8.074914 4.646107 4.663284 5.804704 2.423397 2.802514 2.399955 1.390016 3.772398 1.392141 0.000000 2.882377 1.336084 1.213796 3.989206 4.409942 5.835679 2.862620 2.940202 3.991209 2.539562 1.497316 2.502290 3.812628 2.971808 3.789645 4.298392 0.000000 6.179599 3.836061 5.270739 2.650811 6.836446 9.815180 2.460320 6.065893 7.865117 2.598462 3.771148 4.944448 3.109882 1.501109 5.234773 4.465295 4.222851 0.000000 1.361469 3.740327 3.071917 6.987839 3.482977 3.481904 5.754249 1.321477 1.324833 4.429396 3.097197 2.395567 5.046860 5.531342 3.415804 4.641885 3.043713 6.635684 0.000000 3.501931 3.734174 4.115004 7.493402 1.339357 3.574168 6.506611 1.339392 2.724949 5.374337 4.256802 4.041813 6.113093 6.176529 4.991306 5.952647 3.832273 6.936972 2.249824 0.000000 3.457610 5.112099 4.361923 8.635919 3.580666 1.339413 7.543791 2.714026 1.337134 6.546540 5.188670 4.633117 7.265223 7.478006 5.609053 6.866845 4.685026 8.541174 2.244051 2.352987 0.000000 4.019321 4.730373 4.613494 8.468842 2.342175 2.337131 7.483283 2.395576 2.403008 6.496694 5.250740 4.906306 7.262586 7.308337 5.889853 7.003403 4.672547 8.181586 2.658916 1.390087 1.394646 0.000000 4.859631 1.445619 2.672229 4.293659 4.050643 6.222900 3.856075 3.863992 5.107515 4.349048 3.692833 4.697135 5.685331 4.127796 5.954356 6.367846 2.365438 4.875693 4.423129 4.002687 5.212683 4.727310 0.000000 7.069709 4.461259 4.694745 1.433592 8.342125 9.948155 2.311938 7.390856 8.316615 4.649600 5.025232 6.332375 5.743818 3.466623 7.167773 6.910455 4.504964 4.081604 7.513549 8.119337 8.972752 8.923695 4.629865 0.000000 4.813995 3.528291 5.054510 6.908112 1.446748 5.952425 6.148869 2.678706 4.918656 4.994708 4.431151 4.642316 5.635143 5.510172 5.335803 5.791955 4.243990 5.758340 3.999677 2.392720 4.744337 3.665943 3.979470 7.835809 0.000000 4.745854 7.037196 5.661153 10.191574 5.957644 1.444983 9.071914 4.919211 2.687184 8.227529 6.828447 6.119597 8.886720 9.197100 6.984172 8.342872 6.341828 10.430454 4.011345 4.746470 2.394048 3.664523 7.045551 10.288951 7.135992 0.000000 5.245365 4.978451 5.648252 4.661617 7.295545 9.589278 3.745015 5.875487 7.359781 2.151054 3.406333 3.855683 1.083525 2.681254 3.392056 2.146288 4.686698 2.849942 6.115383 7.063420 8.322665 8.261118 6.370926 5.860450 6.332438 9.969196 0.000000 2.546909 5.500171 5.088022 7.374591 6.051422 6.623268 6.004904 3.986883 4.435071 3.885265 3.401973 2.132895 3.403281 5.369460 1.083110 2.166785 4.634468 6.296113 3.550954 5.229402 5.563369 5.973554 6.769424 8.185121 5.820747 6.729813 4.300624 0.000000 4.507172 5.992701 6.156541 6.745777 7.283610 8.872432 5.557640 5.547206 6.625316 3.404459 3.886251 3.382118 2.148477 4.635624 2.147187 1.083739 5.381993 5.134853 5.512040 6.808003 7.693552 7.846736 7.427857 7.788672 6.569013 9.093722 2.472677 2.499033 0.000000 6.584628 3.626794 5.367436 2.636561 6.564424 9.814880 2.787440 6.133783 8.032492 3.294221 4.214964 5.468268 4.020068 2.128430 5.935897 5.318191 4.330973 1.094690 6.839726 6.823872 8.557585 8.060346 4.419262 4.013774 5.472331 10.538642 3.878978 6.991287 6.047269 0.000000 7.016443 4.775529 6.016682 2.627785 7.923738 10.775798 2.788951 7.092162 8.787434 3.337731 4.596544 5.751678 3.657595 2.147424 5.944826 5.040122 5.066484 1.093584 7.578954 7.997067 9.520248 9.218705 5.732438 3.980976 6.849478 11.323568 3.143348 6.999346 5.592085 1.759588 0.000000 6.151972 4.227116 5.740351 3.724580 6.676709 9.876683 3.342029 5.951447 7.890929 2.677504 3.896361 4.857165 2.779330 2.154374 4.921370 4.026372 4.602453 1.088823 6.601251 6.840115 8.563428 8.153496 5.391289 5.149382 5.483477 10.532755 2.402025 5.924500 4.563877 1.774304 1.782183 0.000000 5.099027 5.456086 5.482653 9.217068 2.615968 2.603126 8.321980 3.377645 3.381625 7.443306 6.236051 5.963172 8.238640 8.165363 6.936341 8.018370 5.560831 8.958220 3.738882 2.170003 2.172210 1.080031 5.237975 9.640738 4.057948 4.044363 9.210408 7.010391 8.850948 8.738036 10.008422 8.934218 0.000000 4.622524 2.090321 2.663041 5.298860 3.549043 5.250053 4.735692 3.461355 4.407428 4.954673 4.036014 4.771031 6.236311 4.987584 6.090407 6.718350 2.664789 5.826381 3.943239 3.356192 4.328442 3.841356 1.091408 5.540912 3.868592 6.129206 7.032488 6.772923 7.778667 5.429409 6.723212 6.251981 4.289006 0.000000 5.345686 2.090886 2.691217 3.841717 5.110735 6.771980 3.595021 4.727883 5.668271 4.631896 4.067130 5.168926 6.024946 4.193557 6.442967 6.801826 2.675134 5.024637 5.077419 4.954180 5.862772 5.551922 1.091260 3.870815 5.061324 7.444074 6.653587 7.295994 7.872279 4.581452 5.726881 5.720660 6.066503 1.787773 0.000000 5.678445 2.026362 3.725073 4.521281 4.042964 6.894738 4.313303 4.378055 5.903047 4.815775 4.371718 5.409991 6.091249 4.431437 6.570287 6.858620 3.234843 4.852883 5.163376 4.343715 5.872953 5.161798 1.087900 4.986630 3.776281 7.847515 6.667800 7.407629 7.877863 4.190391 5.720491 5.320709 5.531858 1.791242 1.789961 0.000000 8.108775 5.243882 5.681345 2.019691 9.051580 10.856352 3.226947 8.288203 9.301643 5.547855 6.010787 7.349470 6.595565 4.238143 8.162236 7.828360 5.462353 4.538879 8.494537 8.940529 9.889479 9.759075 5.261988 1.090756 8.490602 11.246241 6.597873 9.197656 8.672877 4.315457 4.287709 5.627643 10.416082 6.214088 4.474667 5.444956 0.000000 7.129784 5.078713 4.919961 2.089104 8.973806 10.219023 2.597873 7.779359 8.500426 4.805065 5.199837 6.395436 5.765857 3.780838 7.138379 6.860322 4.849917 4.546034 7.738532 8.618356 9.278529 9.379451 5.381772 1.093933 8.506248 10.415821 5.860187 8.115824 7.681941 4.710210 4.322485 5.567774 10.162413 6.210428 4.620861 5.871559 1.788176 0.000000 6.683630 3.992092 4.040152 2.088932 7.788257 9.153974 2.583433 6.900811 7.680775 4.786842 4.857063 6.134279 6.027334 3.786525 7.137430 7.087605 4.040575 4.584075 6.990451 7.522198 8.249037 8.212211 3.905092 1.093826 7.445281 9.505180 6.321439 8.113797 8.046417 4.403789 4.710430 5.608732 8.881155 4.726685 3.010641 4.361856 1.788932 1.791296 0.000000 5.900996 4.242416 5.954120 7.416554 2.020544 6.697062 6.818478 3.737884 5.897514 5.826833 5.395745 5.698281 6.455163 6.167618 6.348700 6.698607 5.139343 6.203361 5.053596 3.247924 5.575216 4.362410 4.482451 8.364095 1.088614 7.963558 7.047160 6.841182 7.429252 5.769834 7.270388 5.907704 4.523196 4.415838 5.555637 4.027355 8.912925 9.122258 7.984910 0.000000 4.519237 2.519886 4.292034 5.825544 2.097560 6.185342 5.105099 2.642961 4.919760 4.160646 3.672268 4.170654 4.970720 4.520745 4.987534 5.338447 3.383294 4.811188 3.887691 2.700460 4.930491 4.012432 3.082866 6.752729 1.090115 7.269577 5.647569 5.644502 6.207101 4.494280 5.898514 4.667739 4.532536 3.196668 4.133355 2.898110 7.402546 7.439405 6.385017 1.790606 0.000000 4.619440 4.047732 5.427843 7.245510 2.095650 6.196758 6.372962 2.698363 4.969059 4.850518 4.376058 4.354422 5.229295 5.574370 4.787561 5.204794 4.548179 5.790285 3.957287 2.722353 4.953717 4.021866 4.775198 8.270935 1.091504 7.296334 5.913936 5.175108 5.863939 5.676743 6.869526 5.337571 4.525163 4.709186 5.823731 4.672804 8.975681 8.856022 7.977093 1.787793 1.786384 0.000000 5.834206 7.971652 6.609563 11.140651 6.696362 2.019774 10.062291 5.894692 3.746076 9.292043 7.889166 7.206089 9.971467 10.226326 8.065809 9.427780 7.333840 11.452891 5.064043 5.571519 3.249068 4.356202 7.856935 11.176509 7.959553 1.088685 11.053544 7.784258 10.168255 11.520112 12.350614 11.570602 4.502379 6.885570 8.228768 8.624042 12.108013 11.314199 10.346421 8.716694 8.146748 8.164033 0.000000 4.495543 6.644948 5.020150 9.552216 6.195059 2.095759 8.462371 4.953203 2.682315 7.827152 6.429828 5.837207 8.566589 8.715833 6.797983 8.119482 5.852104 10.022330 3.938788 4.947014 2.712029 4.013411 6.617870 9.536427 7.284439 1.091259 9.638633 6.650022 8.923981 10.145610 10.858635 10.222003 4.509215 5.751411 6.875590 7.508083 10.495835 9.608293 8.735629 8.154456 7.254422 7.506151 1.788864 0.000000 4.505322 7.335474 5.963885 10.437621 6.210280 2.096464 9.232411 4.950856 2.681639 8.157381 6.795353 5.893378 8.655113 9.258532 6.570754 7.958103 6.546680 10.490420 3.940873 4.955974 2.717383 4.028560 7.545333 10.622050 7.292765 1.091287 9.735792 6.165124 8.612316 10.696037 11.374211 10.508721 4.532751 6.705298 7.989750 8.356273 11.621630 10.688187 9.919283 8.174444 7.469995 7.290004 1.788548 1.787229 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:1.1866,1.565,-1.0002;-.972,-1.334,.4852;-.1508,-.9967,-1.5834;-4.5732,-1.5023,-.6912;2.206,-.9631,2.7186;5.1303,-.7112,-.9223;-3.5431,-.5706,-.8576;1.6692,.3532,.899;3.1398,.4604,-.9719;-2.3585,1.2345,.0429;-1.0646,.8548,-.3606;-.0888,1.8482,-.5163;-2.6322,2.5814,.308;-3.4597,.2406,.1328;-.3674,3.183,-.2615;-1.6452,3.5479,.1536;-.6939,-.579,-.5815;-4.3807,.2162,1.3179;2.0304,.7507,-.3084;2.5181,-.4858,1.5068;3.9795,-.3611,-.3332;3.7164,-.8904,.93;-.6058,-2.7298,.3991;-4.6382,-2.3517,-1.8443;.9638,-.5365,3.3252;5.4147,-.1967,-2.2423;-3.6306,2.8733,.6113;.4211,3.9151,-.3856;-1.8698,4.5896,.3508;-4.2933,-.7522,1.8209;-5.4222,.32,1.001;-4.1375,1.0028,2.0304;4.3976,-1.5673,1.4243;.4705,-2.828,.2475;-1.1432,-3.2111,-.4197;-.8985,-3.1637,1.3528;-5.4452,-3.0568,-1.6411;-4.8695,-1.7705,-2.7417;-3.6968,-2.8914,-1.982;.9198,-1.0697,4.2732;.1146,-.8039,2.6961;.9732,.541,3.4993;6.3835,-.619,-2.5036;4.6551,-.5228,-2.9547;5.4688,.8931,-2.2287; 0.3396972 0.1329117 0.1252323 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= 1.31D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.56D-07 NBFU= 683 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 -1275.21081047144 -1275.21081047 1 1.270210547344e+03 -7.914565445674e+03 2.902872475951e+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 4.4389 279.31 0.0932 0.000 93 96 0.12603 93 97 -0.10266 95 96 0.64401 95 97 0.18686 -1275.04768361 2 Singlet-A 4.6348 267.51 0.0914 0.000 94 96 0.68638 94 97 0.10876 3 Singlet-A 4.8454 255.88 0.0845 0.000 93 96 0.38615 94 97 0.24358 95 96 -0.25367 95 97 0.45664 4 Singlet-A 4.9548 250.23 0.1070 0.000 93 96 0.11949 94 96 -0.12112 94 97 0.53629 95 97 -0.39741 5 Singlet-A 5.1080 242.73 0.1666 0.000 88 96 -0.12196 92 97 0.13477 93 96 0.48920 94 97 -0.32399 95 97 -0.26351 6 Singlet-A 5.2733 235.11 0.0021 0.000 88 96 -0.10529 89 96 0.44160 89 97 -0.13920 90 96 -0.26020 91 96 -0.11995 92 96 -0.36326 93 97 0.11314 7 Singlet-A 5.3044 233.74 0.0496 0.000 88 96 -0.24368 88 97 -0.16075 89 96 -0.27237 90 96 0.22198 91 96 -0.19513 91 97 -0.10869 92 96 -0.23348 92 97 -0.12145 93 97 0.30400 95 98 0.10842 8 Singlet-A 5.3455 231.94 0.1775 0.000 91 98 0.15870 91 99 -0.10793 94 98 -0.32994 94 99 -0.19612 95 98 0.48443 95 99 0.16250 9 Singlet-A 5.4363 228.07 0.0313 0.000 88 96 0.21718 89 96 0.10637 90 96 0.11120 91 96 0.32138 91 97 0.12809 93 97 0.44109 95 99 0.20443 10 Singlet-A 5.4788 226.30 0.0555 0.000 90 96 0.10097 91 96 0.12631 93 98 0.11310 94 98 0.28188 94 99 0.17386 95 98 0.40233 95 99 -0.33920 PT55152.800S 2022-06-27T19:17:08.000 -19.18511 -19.17734 -19.17321 -19.17257 -19.17152 -19.12471 -14.36397 -14.32058 -14.31963 -10.31979 -10.31555 -10.28938 -10.28883 -10.25832 -10.22686 -10.22041 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19068 -10.18827 -10.18774 -10.17875 -10.17091 -1.12396 -1.11659 -1.09569 -1.09434 -1.09304 -1.03335 -0.98728 -0.90623 -0.90335 -0.87055 -0.80827 -0.79014 -0.77538 -0.74191 -0.73693 -0.72746 -0.70092 -0.68750 -0.68459 -0.64823 -0.63721 -0.61862 -0.59240 -0.57164 -0.56444 -0.55325 -0.54090 -0.52450 -0.51922 -0.50370 -0.49910 -0.49350 -0.48904 -0.48350 -0.47813 -0.47761 -0.47627 -0.47223 -0.46786 -0.44673 -0.44068 -0.43616 -0.42899 -0.42409 -0.42125 -0.41768 -0.40652 -0.40311 -0.39572 -0.38941 -0.37825 -0.37453 -0.37135 -0.36811 -0.36509 -0.36346 -0.35997 -0.35612 -0.33695 -0.32558 -0.31700 -0.30037 -0.28958 -0.28898 -0.28546 -0.28247 -0.26584 -0.24756 -0.24359 -0.05598 -0.04170 -0.02277 -0.01753 -0.00058 0.00200 0.01114 0.01284 0.01988 0.02125 0.02571 0.02894 0.03345 0.03774 0.03953 0.04070 0.04691 0.05268 0.05407 0.05558 0.05856 0.06277 0.06480 0.06717 0.07171 0.07556 0.07982 0.08459 0.08863 0.09178 0.09423 0.09680 0.10091 0.10686 0.10830 0.11161 0.11417 0.11765 0.11891 0.12356 0.12627 0.12966 0.13432 0.13583 0.13828 0.14095 0.14456 0.14731 0.15039 0.15323 0.15390 0.15736 0.15957 0.16126 0.16373 0.16787 0.17191 0.17374 0.17507 0.17706 0.18093 0.18347 0.18575 0.19167 0.19491 0.19723 0.20037 0.20126 0.20349 0.20753 0.20989 0.21173 0.21357 0.21778 0.21921 0.21997 0.22176 0.22464 0.23086 0.23117 0.23503 0.23931 0.24281 0.24547 0.24747 0.24987 0.25362 0.25813 0.26109 0.26337 0.26549 0.26815 0.27015 0.27039 0.27227 0.27464 0.27807 0.28248 0.28389 0.28961 0.29236 0.29749 0.30021 0.30139 0.30450 0.30553 0.31006 0.31270 0.31650 0.31893 0.32090 0.32473 0.32641 0.33006 0.33491 0.33746 0.33807 0.34366 0.34771 0.35258 0.35308 0.35784 0.35940 0.36318 0.36666 0.36858 0.37521 0.37725 0.38548 0.38687 0.39322 0.39691 0.39942 0.40839 0.41213 0.41438 0.42021 0.43505 0.43622 0.44439 0.44521 0.44799 0.45155 0.45461 0.45664 0.45880 0.46834 0.47182 0.47949 0.48455 0.49052 0.49479 0.49623 0.50363 0.51230 0.51422 0.52446 0.53107 0.53839 0.54478 0.55024 0.55524 0.55796 0.56713 0.57016 0.57392 0.58093 0.58582 0.59255 0.59931 0.60394 0.61299 0.61477 0.61627 0.62356 0.62464 0.63065 0.63974 0.64481 0.64668 0.65251 0.65494 0.66181 0.66701 0.67295 0.67861 0.68192 0.68395 0.69134 0.69354 0.69594 0.70508 0.71509 0.71982 0.72194 0.72642 0.72954 0.73347 0.73891 0.74430 0.74813 0.75297 0.75622 0.75969 0.76550 0.76742 0.77688 0.78072 0.79107 0.80061 0.80615 0.80860 0.81693 0.82589 0.83281 0.83955 0.84264 0.84894 0.85661 0.86725 0.87855 0.89083 0.90510 0.91639 0.91788 0.93685 0.93834 0.94647 0.95195 0.95948 0.96086 0.96843 0.98073 0.99031 0.99209 1.00458 1.00690 1.01161 1.01725 1.02322 1.03220 1.04341 1.05336 1.05653 1.06043 1.06322 1.07498 1.07979 1.08235 1.09228 1.09421 1.10122 1.10220 1.11100 1.11776 1.12734 1.13321 1.14807 1.15347 1.16688 1.18031 1.18630 1.19089 1.19848 1.21385 1.22133 1.22826 1.24377 1.24904 1.25861 1.27261 1.28640 1.29033 1.29518 1.30061 1.31048 1.32787 1.33251 1.33593 1.34372 1.35206 1.35592 1.36030 1.36969 1.38038 1.38571 1.39926 1.41183 1.41453 1.43114 1.43932 1.45277 1.45444 1.46110 1.47210 1.47878 1.48474 1.48580 1.49531 1.50749 1.51600 1.53105 1.53152 1.54062 1.54723 1.55004 1.55723 1.56413 1.56834 1.57685 1.58225 1.58313 1.59262 1.59765 1.60047 1.60884 1.61104 1.61808 1.62395 1.63207 1.64013 1.64443 1.65383 1.66060 1.67289 1.67906 1.68469 1.68773 1.69857 1.70517 1.71006 1.71127 1.71780 1.72629 1.73811 1.74233 1.75335 1.75933 1.76250 1.77186 1.77724 1.79014 1.79408 1.80808 1.80993 1.81687 1.83325 1.83997 1.84281 1.85477 1.86221 1.87700 1.88697 1.89921 1.91701 1.91943 1.93645 1.93858 1.94367 1.95503 1.96508 1.97358 1.98227 1.98587 1.99772 1.99952 2.00605 2.01094 2.02311 2.04166 2.04222 2.05589 2.06677 2.08200 2.09642 2.10136 2.10921 2.11655 2.12603 2.13113 2.13318 2.14754 2.15212 2.16496 2.17894 2.19412 2.20245 2.20739 2.22503 2.23008 2.27403 2.28194 2.29153 2.31175 2.32756 2.33922 2.36216 2.36685 2.37873 2.40193 2.41485 2.43092 2.43566 2.43798 2.44850 2.45351 2.46927 2.48181 2.48790 2.49757 2.50349 2.51633 2.52244 2.53347 2.53452 2.53930 2.54638 2.54796 2.55414 2.56459 2.57319 2.59094 2.60366 2.60711 2.61851 2.62924 2.64477 2.64888 2.66709 2.67488 2.68263 2.68911 2.70033 2.71579 2.72161 2.73358 2.74380 2.75033 2.76000 2.76196 2.76967 2.77876 2.78266 2.79262 2.79640 2.81347 2.81765 2.82639 2.83218 2.84652 2.85022 2.85173 2.86191 2.86629 2.87058 2.88734 2.89020 2.90034 2.90248 2.92421 2.96876 2.97488 2.99599 3.00291 3.01874 3.02247 3.03432 3.04333 3.04525 3.05267 3.06796 3.08001 3.09787 3.10673 3.11613 3.13182 3.13735 3.14426 3.15174 3.17479 3.18972 3.20769 3.22663 3.22900 3.23983 3.25093 3.25497 3.26572 3.30005 3.32102 3.34158 3.35475 3.36778 3.37408 3.38540 3.40874 3.44523 3.46207 3.47636 3.52676 3.55693 3.56906 3.58443 3.61146 3.66239 3.68089 3.72550 3.78331 3.78809 3.79231 3.79768 3.80084 3.80504 3.81326 3.82387 3.84387 3.86040 3.88890 3.90502 3.95176 3.98737 3.99265 3.99750 4.01461 4.03441 4.04823 4.07116 4.07796 4.08218 4.12719 4.13957 4.15431 4.19395 4.23781 4.29488 4.30190 4.30387 4.44409 4.46463 4.61271 4.70525 4.84798 4.91002 5.00823 5.03151 5.04184 5.15302 5.17600 5.22527 5.24466 5.26291 5.35705 5.38505 5.42999 5.45983 5.46488 5.63354 5.73044 5.74461 5.83232 5.90513 5.97855 23.58457 23.73570 23.85636 23.89869 23.90558 23.91706 23.91998 23.93033 23.93891 23.94445 23.95693 23.97216 23.99213 24.06022 24.07542 24.10434 24.17613 35.56884 35.64802 35.72304 49.92331 49.92757 49.93837 49.97887 50.00298 50.02743 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 -0.024313 0.127875 -0.159641 0.069923 -0.210867 -0.209110 -0.283646 -0.007641 -0.275424 0.751644 0.319535 -0.279613 -0.482790 -0.254105 0.236208 -0.365724 -0.311417 -0.721390 -0.267264 0.185653 0.150089 -0.356030 -0.286367 -0.257032 -0.238233 -0.259664 0.168952 0.167302 0.173582 0.191195 0.196976 0.178578 0.168816 0.195642 0.192919 0.191029 0.174002 0.165942 0.162354 0.180591 0.183600 0.176515 0.182012 0.180947 0.178389 -0.00000 -2.6911 0.2566 4.4120 5.1743 -133.5270 -129.5985 -148.4452 -0.3569 -9.0358 3.3388 3.6633 7.5917 -11.2550 -0.3569 -9.0358 3.3388 6.7564 -3.1581 23.8716 -45.7727 -2.8170 -54.9100 6.1218 -23.3408 3.2464 -17.8413 -7599.5456 -2076.9995 -1670.0435 93.1226 -288.2307 56.7564 33.9147 -64.0511 4.2455 -1631.4979 -1461.5040 -711.1693 125.7745 32.0245 50.9874 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2022-06-27T00:00:00.000 0 Electronic spectrum pyriminobac_methyl_E CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2108105 RMSD=8.196e-09 PG=C01 [X(C17H19N3O6)] 0 1.0755633812 -1.4277412894 1.2483038383 0 -0.9103396319 1.326826276 -0.6852049225 0 -0.0393283932 1.2977106358 1.390266713 0 -4.4409280421 1.9965454732 0.5260524788 0 2.1430399593 0.3047205889 -2.8892535672 0 5.1757086797 0.4673130895 0.6671067891 0 -3.4793997978 1.0282074178 0.8337363423 0 1.5767905564 -0.6176356497 -0.8494897399 0 3.1048708951 -0.5096609028 0.9746527611 0 -2.4709788745 -0.9993065825 0.2466869757 0 -1.1375424992 -0.6610208802 0.5442408655 0 -0.2352034418 -1.6872623869 0.8537801318 0 -2.8565240733 -2.34489141 0.2358753679 0 -3.4957479114 0.0494053675 0.0046111192 0 -0.6243114491 -3.0187324586 0.8511566035 0 -1.9409835544 -3.3458930705 0.539070119 0 -0.6503415272 0.7539046768 0.4934735288 0 -4.4564963082 -0.062512576 -1.1433288786 0 1.9521644141 -0.8217222992 0.4010077785 0 2.4635813927 0.027157228 -1.6187852389 0 3.9799667498 0.1132682488 0.1783532387 0 3.7103320791 0.4285818752 -1.1531545613 0 -0.4357013791 2.6808742768 -0.8615226614 0 -4.3971049734 3.0402943135 1.5078133106 0 0.8497425083 -0.1200643734 -3.379171661 0 5.4698520316 0.174933517 2.0512928353 0 -3.8851093351 -2.6034102957 0.0140489329 0 0.1101619042 -3.7790597641 1.0869076427 0 -2.2517540328 -4.3841179792 0.5388000313 0 -4.3146549738 0.790219773 -1.8149491021 0 -5.4900980952 -0.0225623143 -0.7883679345 0 -4.3012824783 -0.9807750098 -1.7074552379 0 4.421868353 0.9484652326 -1.7775775418 0 0.6499924837 2.716013824 -0.7556690551 0 -0.9033004615 3.3428545026 -0.1307814627 0 -0.7303589809 2.9602607046 -1.870802652 0 -5.1550384884 3.7616194179 1.1996337345 0 -4.6377951445 2.649357374 2.5007511206 0 -3.4127403828 3.516988955 1.5234087962 0 0.8105906197 0.2373400309 -4.4066978533 0 0.0479684144 0.32391922 -2.7889271963 0 0.7702801612 -1.2084217369 -3.355817131 0 6.4772875207 0.5562918675 2.2090086448 0 4.7649883931 0.6839473873 2.7107760779 0 5.440093039 -0.9005967313 2.2336590609 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:1.0756,-1.4277,1.2483;-.9103,1.3268,-.6852;-.0393,1.2977,1.3903;-4.4409,1.9965,.5261;2.143,.3047,-2.8893;5.1757,.4673,.6671;-3.4794,1.0282,.8337;1.5768,-.6176,-.8495;3.1049,-.5097,.9747;-2.471,-.9993,.2467;-1.1375,-.661,.5442;-.2352,-1.6873,.8538;-2.8565,-2.3449,.2359;-3.4957,.0494,.0046;-.6243,-3.0187,.8512;-1.941,-3.3459,.5391;-.6503,.7539,.4935;-4.4565,-.0625,-1.1433;1.9522,-.8217,.401;2.4636,.0272,-1.6188;3.98,.1133,.1784;3.7103,.4286,-1.1532;-.4357,2.6809,-.8615;-4.3971,3.0403,1.5078;.8497,-.1201,-3.3792;5.4699,.1749,2.0513;-3.8851,-2.6034,.014;.1102,-3.7791,1.0869;-2.2518,-4.3841,.5388;-4.3147,.7902,-1.8149;-5.4901,-.0226,-.7884;-4.3013,-.9808,-1.7075;4.4219,.9485,-1.7776;.65,2.716,-.7557;-.9033,3.3429,-.1308;-.7304,2.9603,-1.8708;-5.155,3.7616,1.1996;-4.6378,2.6494,2.5008;-3.4127,3.517,1.5234;.8106,.2373,-4.4067;.048,.3239,-2.7889;.7703,-1.2084,-3.3558;6.4773,.5563,2.209;4.765,.6839,2.7108;5.4401,-.9006,2.2337; 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_E CONF10 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 2466.3116501185 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 -0.0489581242 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.907673 0.000000 2.948088 2.251020 0.000000 6.532922 3.792192 4.539748 0.000000 4.610891 3.902007 4.905411 7.607577 0.000000 4.554142 6.293448 5.330022 9.738488 4.676667 0.000000 5.191458 2.999404 3.495204 1.398887 6.782029 8.674864 0.000000 2.303961 3.161287 3.361086 6.703655 2.309116 4.053318 5.577375 0.000000 2.244069 4.716962 3.650386 7.963755 4.064248 2.310288 6.762952 2.382055 0.000000 3.710088 2.952103 3.535108 3.596370 5.729204 7.797407 2.339306 4.210904 5.644448 0.000000 2.445691 2.348339 2.399680 4.239734 4.846005 6.414466 2.901999 3.051552 4.266877 1.407490 0.000000 1.393237 3.450944 3.039120 5.600533 4.861516 5.827093 4.230720 2.707130 3.543650 2.416720 1.401143 0.000000 4.162630 4.256470 4.747395 4.630617 6.463940 8.521222 3.481840 4.880134 6.281090 1.399772 2.425986 2.772292 0.000000 4.962421 2.965128 3.927486 2.226347 6.343151 8.706762 1.282875 5.187011 6.694901 1.486119 2.521317 3.790548 2.488925 0.000000 2.361896 4.618019 4.389137 6.310726 5.717888 6.769536 4.952732 3.674549 4.496387 2.802436 2.432367 1.387164 2.411515 4.286637 0.000000 3.644431 4.939168 5.089586 5.898436 6.462169 8.074914 4.646107 4.663284 5.804704 2.423397 2.802514 2.399955 1.390016 3.772398 1.392141 0.000000 2.882377 1.336084 1.213796 3.989206 4.409942 5.835679 2.862620 2.940202 3.991209 2.539562 1.497316 2.502290 3.812628 2.971808 3.789645 4.298392 0.000000 6.179599 3.836061 5.270739 2.650811 6.836446 9.815180 2.460320 6.065893 7.865117 2.598462 3.771148 4.944448 3.109882 1.501109 5.234773 4.465295 4.222851 0.000000 1.361469 3.740327 3.071917 6.987839 3.482977 3.481904 5.754249 1.321477 1.324833 4.429396 3.097197 2.395567 5.046860 5.531342 3.415804 4.641885 3.043713 6.635684 0.000000 3.501931 3.734174 4.115004 7.493402 1.339357 3.574168 6.506611 1.339392 2.724949 5.374337 4.256802 4.041813 6.113093 6.176529 4.991306 5.952647 3.832273 6.936972 2.249824 0.000000 3.457610 5.112099 4.361923 8.635919 3.580666 1.339413 7.543791 2.714026 1.337134 6.546540 5.188670 4.633117 7.265223 7.478006 5.609053 6.866845 4.685026 8.541174 2.244051 2.352987 0.000000 4.019321 4.730373 4.613494 8.468842 2.342175 2.337131 7.483283 2.395576 2.403008 6.496694 5.250740 4.906306 7.262586 7.308337 5.889853 7.003403 4.672547 8.181586 2.658916 1.390087 1.394646 0.000000 4.859631 1.445619 2.672229 4.293659 4.050643 6.222900 3.856075 3.863992 5.107515 4.349048 3.692833 4.697135 5.685331 4.127796 5.954356 6.367846 2.365438 4.875693 4.423129 4.002687 5.212683 4.727310 0.000000 7.069709 4.461259 4.694745 1.433592 8.342125 9.948155 2.311938 7.390856 8.316615 4.649600 5.025232 6.332375 5.743818 3.466623 7.167773 6.910455 4.504964 4.081604 7.513549 8.119337 8.972752 8.923695 4.629865 0.000000 4.813995 3.528291 5.054510 6.908112 1.446748 5.952425 6.148869 2.678706 4.918656 4.994708 4.431151 4.642316 5.635143 5.510172 5.335803 5.791955 4.243990 5.758340 3.999677 2.392720 4.744337 3.665943 3.979470 7.835809 0.000000 4.745854 7.037196 5.661153 10.191574 5.957644 1.444983 9.071914 4.919211 2.687184 8.227529 6.828447 6.119597 8.886720 9.197100 6.984172 8.342872 6.341828 10.430454 4.011345 4.746470 2.394048 3.664523 7.045551 10.288951 7.135992 0.000000 5.245365 4.978451 5.648252 4.661617 7.295545 9.589278 3.745015 5.875487 7.359781 2.151054 3.406333 3.855683 1.083525 2.681254 3.392056 2.146288 4.686698 2.849942 6.115383 7.063420 8.322665 8.261118 6.370926 5.860450 6.332438 9.969196 0.000000 2.546909 5.500171 5.088022 7.374591 6.051422 6.623268 6.004904 3.986883 4.435071 3.885265 3.401973 2.132895 3.403281 5.369460 1.083110 2.166785 4.634468 6.296113 3.550954 5.229402 5.563369 5.973554 6.769424 8.185121 5.820747 6.729813 4.300624 0.000000 4.507172 5.992701 6.156541 6.745777 7.283610 8.872432 5.557640 5.547206 6.625316 3.404459 3.886251 3.382118 2.148477 4.635624 2.147187 1.083739 5.381993 5.134853 5.512040 6.808003 7.693552 7.846736 7.427857 7.788672 6.569013 9.093722 2.472677 2.499033 0.000000 6.584628 3.626794 5.367436 2.636561 6.564424 9.814880 2.787440 6.133783 8.032492 3.294221 4.214964 5.468268 4.020068 2.128430 5.935897 5.318191 4.330973 1.094690 6.839726 6.823872 8.557585 8.060346 4.419262 4.013774 5.472331 10.538642 3.878978 6.991287 6.047269 0.000000 7.016443 4.775529 6.016682 2.627785 7.923738 10.775798 2.788951 7.092162 8.787434 3.337731 4.596544 5.751678 3.657595 2.147424 5.944826 5.040122 5.066484 1.093584 7.578954 7.997067 9.520248 9.218705 5.732438 3.980976 6.849478 11.323568 3.143348 6.999346 5.592085 1.759588 0.000000 6.151972 4.227116 5.740351 3.724580 6.676709 9.876683 3.342029 5.951447 7.890929 2.677504 3.896361 4.857165 2.779330 2.154374 4.921370 4.026372 4.602453 1.088823 6.601251 6.840115 8.563428 8.153496 5.391289 5.149382 5.483477 10.532755 2.402025 5.924500 4.563877 1.774304 1.782183 0.000000 5.099027 5.456086 5.482653 9.217068 2.615968 2.603126 8.321980 3.377645 3.381625 7.443306 6.236051 5.963172 8.238640 8.165363 6.936341 8.018370 5.560831 8.958220 3.738882 2.170003 2.172210 1.080031 5.237975 9.640738 4.057948 4.044363 9.210408 7.010391 8.850948 8.738036 10.008422 8.934218 0.000000 4.622524 2.090321 2.663041 5.298860 3.549043 5.250053 4.735692 3.461355 4.407428 4.954673 4.036014 4.771031 6.236311 4.987584 6.090407 6.718350 2.664789 5.826381 3.943239 3.356192 4.328442 3.841356 1.091408 5.540912 3.868592 6.129206 7.032488 6.772923 7.778667 5.429409 6.723212 6.251981 4.289006 0.000000 5.345686 2.090886 2.691217 3.841717 5.110735 6.771980 3.595021 4.727883 5.668271 4.631896 4.067130 5.168926 6.024946 4.193557 6.442967 6.801826 2.675134 5.024637 5.077419 4.954180 5.862772 5.551922 1.091260 3.870815 5.061324 7.444074 6.653587 7.295994 7.872279 4.581452 5.726881 5.720660 6.066503 1.787773 0.000000 5.678445 2.026362 3.725073 4.521281 4.042964 6.894738 4.313303 4.378055 5.903047 4.815775 4.371718 5.409991 6.091249 4.431437 6.570287 6.858620 3.234843 4.852883 5.163376 4.343715 5.872953 5.161798 1.087900 4.986630 3.776281 7.847515 6.667800 7.407629 7.877863 4.190391 5.720491 5.320709 5.531858 1.791242 1.789961 0.000000 8.108775 5.243882 5.681345 2.019691 9.051580 10.856352 3.226947 8.288203 9.301643 5.547855 6.010787 7.349470 6.595565 4.238143 8.162236 7.828360 5.462353 4.538879 8.494537 8.940529 9.889479 9.759075 5.261988 1.090756 8.490602 11.246241 6.597873 9.197656 8.672877 4.315457 4.287709 5.627643 10.416082 6.214088 4.474667 5.444956 0.000000 7.129784 5.078713 4.919961 2.089104 8.973806 10.219023 2.597873 7.779359 8.500426 4.805065 5.199837 6.395436 5.765857 3.780838 7.138379 6.860322 4.849917 4.546034 7.738532 8.618356 9.278529 9.379451 5.381772 1.093933 8.506248 10.415821 5.860187 8.115824 7.681941 4.710210 4.322485 5.567774 10.162413 6.210428 4.620861 5.871559 1.788176 0.000000 6.683630 3.992092 4.040152 2.088932 7.788257 9.153974 2.583433 6.900811 7.680775 4.786842 4.857063 6.134279 6.027334 3.786525 7.137430 7.087605 4.040575 4.584075 6.990451 7.522198 8.249037 8.212211 3.905092 1.093826 7.445281 9.505180 6.321439 8.113797 8.046417 4.403789 4.710430 5.608732 8.881155 4.726685 3.010641 4.361856 1.788932 1.791296 0.000000 5.900996 4.242416 5.954120 7.416554 2.020544 6.697062 6.818478 3.737884 5.897514 5.826833 5.395745 5.698281 6.455163 6.167618 6.348700 6.698607 5.139343 6.203361 5.053596 3.247924 5.575216 4.362410 4.482451 8.364095 1.088614 7.963558 7.047160 6.841182 7.429252 5.769834 7.270388 5.907704 4.523196 4.415838 5.555637 4.027355 8.912925 9.122258 7.984910 0.000000 4.519237 2.519886 4.292034 5.825544 2.097560 6.185342 5.105099 2.642961 4.919760 4.160646 3.672268 4.170654 4.970720 4.520745 4.987534 5.338447 3.383294 4.811188 3.887691 2.700460 4.930491 4.012432 3.082866 6.752729 1.090115 7.269577 5.647569 5.644502 6.207101 4.494280 5.898514 4.667739 4.532536 3.196668 4.133355 2.898110 7.402546 7.439405 6.385017 1.790606 0.000000 4.619440 4.047732 5.427843 7.245510 2.095650 6.196758 6.372962 2.698363 4.969059 4.850518 4.376058 4.354422 5.229295 5.574370 4.787561 5.204794 4.548179 5.790285 3.957287 2.722353 4.953717 4.021866 4.775198 8.270935 1.091504 7.296334 5.913936 5.175108 5.863939 5.676743 6.869526 5.337571 4.525163 4.709186 5.823731 4.672804 8.975681 8.856022 7.977093 1.787793 1.786384 0.000000 5.834206 7.971652 6.609563 11.140651 6.696362 2.019774 10.062291 5.894692 3.746076 9.292043 7.889166 7.206089 9.971467 10.226326 8.065809 9.427780 7.333840 11.452891 5.064043 5.571519 3.249068 4.356202 7.856935 11.176509 7.959553 1.088685 11.053544 7.784258 10.168255 11.520112 12.350614 11.570602 4.502379 6.885570 8.228768 8.624042 12.108013 11.314199 10.346421 8.716694 8.146748 8.164033 0.000000 4.495543 6.644948 5.020150 9.552216 6.195059 2.095759 8.462371 4.953203 2.682315 7.827152 6.429828 5.837207 8.566589 8.715833 6.797983 8.119482 5.852104 10.022330 3.938788 4.947014 2.712029 4.013411 6.617870 9.536427 7.284439 1.091259 9.638633 6.650022 8.923981 10.145610 10.858635 10.222003 4.509215 5.751411 6.875590 7.508083 10.495835 9.608293 8.735629 8.154456 7.254422 7.506151 1.788864 0.000000 4.505322 7.335474 5.963885 10.437621 6.210280 2.096464 9.232411 4.950856 2.681639 8.157381 6.795353 5.893378 8.655113 9.258532 6.570754 7.958103 6.546680 10.490420 3.940873 4.955974 2.717383 4.028560 7.545333 10.622050 7.292765 1.091287 9.735792 6.165124 8.612316 10.696037 11.374211 10.508721 4.532751 6.705298 7.989750 8.356273 11.621630 10.688187 9.919283 8.174444 7.469995 7.290004 1.788548 1.787229 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:1.1866,1.565,-1.0002;-.972,-1.334,.4852;-.1508,-.9967,-1.5834;-4.5732,-1.5023,-.6912;2.206,-.9631,2.7186;5.1303,-.7112,-.9223;-3.5431,-.5706,-.8576;1.6692,.3532,.899;3.1398,.4604,-.9719;-2.3585,1.2345,.0429;-1.0646,.8548,-.3606;-.0888,1.8482,-.5163;-2.6322,2.5814,.308;-3.4597,.2406,.1328;-.3674,3.183,-.2615;-1.6452,3.5479,.1536;-.6939,-.579,-.5815;-4.3807,.2162,1.3179;2.0304,.7507,-.3084;2.5181,-.4858,1.5068;3.9795,-.3611,-.3332;3.7164,-.8904,.93;-.6058,-2.7298,.3991;-4.6382,-2.3517,-1.8443;.9638,-.5365,3.3252;5.4147,-.1967,-2.2423;-3.6306,2.8733,.6113;.4211,3.9151,-.3856;-1.8698,4.5896,.3508;-4.2933,-.7522,1.8209;-5.4222,.32,1.001;-4.1375,1.0028,2.0304;4.3976,-1.5673,1.4243;.4705,-2.828,.2475;-1.1432,-3.2111,-.4197;-.8985,-3.1637,1.3528;-5.4452,-3.0568,-1.6411;-4.8695,-1.7705,-2.7417;-3.6968,-2.8914,-1.982;.9198,-1.0697,4.2732;.1146,-.8039,2.6961;.9732,.541,3.4993;6.3835,-.619,-2.5036;4.6551,-.5228,-2.9547;5.4688,.8931,-2.2287; 0.3396972 0.1329117 0.1252323 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= 1.27D-06 NBF= 1185 NBsUse= 1180 1.00D-06 EigRej= 8.63D-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= 1303 1303 1303 1303 1303 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.21623736100 -1275.30178937297 -0.085552011964 -1275.30186079292 -0.000071419955 -1275.30224746564 -0.000386672718 -1275.30229486138 -0.000047395740 -1275.30230137099 -0.000006509609 -1275.30230191841 -0.000000547424 -1275.30230196554 -0.000000047130 -1275.30230197357 -0.000000008024 -1275.30230197353 0.000000000033 -1275.30230197374 -0.000000000207 -1275.30230197379 -0.000000000055 -1275.30230197 12 1.269786867712e+03 -7.914697188199e+03 2.903336406606e+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. PT58562.900S 2022-06-27T19:57:54.000 -19.18379 -19.17624 -19.17237 -19.17175 -19.17129 -19.12238 -14.36278 -14.31751 -14.31665 -10.31590 -10.31161 -10.28580 -10.28540 -10.25578 -10.22453 -10.21807 -10.21553 -10.21541 -10.20846 -10.20814 -10.20778 -10.18879 -10.18614 -10.18573 -10.17561 -10.16941 -1.11966 -1.11234 -1.09200 -1.09063 -1.08942 -1.02917 -0.98268 -0.90305 -0.89927 -0.86762 -0.80485 -0.78762 -0.77273 -0.73930 -0.73469 -0.72561 -0.69855 -0.68520 -0.68165 -0.64611 -0.63410 -0.61631 -0.58988 -0.56968 -0.56166 -0.55115 -0.53878 -0.52199 -0.51704 -0.50146 -0.49754 -0.49150 -0.48765 -0.48219 -0.47635 -0.47613 -0.47455 -0.47112 -0.46694 -0.44517 -0.43934 -0.43491 -0.42735 -0.42315 -0.41986 -0.41593 -0.40533 -0.40180 -0.39438 -0.38792 -0.37721 -0.37352 -0.37012 -0.36681 -0.36424 -0.36236 -0.35926 -0.35528 -0.33501 -0.32452 -0.31612 -0.29888 -0.28857 -0.28745 -0.28403 -0.28162 -0.26478 -0.24646 -0.24259 -0.05524 -0.04071 -0.02106 -0.01577 0.00010 0.00163 0.01001 0.01227 0.01947 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1.38734 1.39174 1.39689 1.40204 1.40701 1.41459 1.41623 1.41890 1.42416 1.42983 1.43537 1.43794 1.44482 1.44634 1.45704 1.46186 1.46664 1.47001 1.47319 1.47758 1.48331 1.48529 1.49190 1.49803 1.50317 1.50573 1.50704 1.51918 1.52423 1.53143 1.53643 1.54229 1.54987 1.55310 1.55585 1.56192 1.56721 1.58124 1.58596 1.59123 1.59561 1.59691 1.60865 1.61478 1.63016 1.63408 1.63759 1.63945 1.64321 1.64582 1.65391 1.66471 1.67859 1.68359 1.69713 1.69999 1.70826 1.72095 1.73019 1.73478 1.74012 1.76378 1.76684 1.77493 1.78136 1.78480 1.80048 1.80691 1.81709 1.81853 1.83388 1.83736 1.84553 1.85059 1.86236 1.87589 1.88035 1.88733 1.89767 1.90129 1.90745 1.92181 1.92909 1.93657 1.94174 1.94599 1.95413 1.96217 1.96480 1.96796 1.97546 1.98567 1.99030 1.99329 1.99766 1.99856 2.00035 2.00813 2.01667 2.01928 2.03049 2.03827 2.04861 2.05099 2.05647 2.06325 2.07630 2.08169 2.08749 2.09440 2.10284 2.10542 2.11226 2.12284 2.12787 2.12986 2.13575 2.13946 2.14654 2.16829 2.17078 2.18096 2.18330 2.18733 2.19172 2.19924 2.21682 2.21892 2.23415 2.24048 2.24613 2.25536 2.26267 2.27243 2.28934 2.29032 2.30065 2.31759 2.32289 2.33283 2.34423 2.34926 2.36760 2.38010 2.39034 2.40158 2.41024 2.42775 2.43659 2.43929 2.47293 2.47770 2.48925 2.50559 2.51691 2.53521 2.54995 2.55626 2.55931 2.57798 2.59284 2.59819 2.60843 2.63346 2.63879 2.65086 2.66978 2.67890 2.68658 2.69967 2.71161 2.72442 2.73429 2.74434 2.75496 2.76500 2.77903 2.78358 2.79010 2.79417 2.80064 2.80916 2.81826 2.82049 2.83057 2.83150 2.83689 2.85397 2.87296 2.87725 2.87853 2.88825 2.88925 2.89403 2.90749 2.90916 2.91207 2.92190 2.92396 2.93121 2.93306 2.93900 2.94129 2.94475 2.94866 2.95408 2.96052 2.96728 2.97288 2.97590 2.98333 2.98641 2.99271 2.99854 3.00405 3.01356 3.01571 3.02068 3.02844 3.04107 3.04772 3.05009 3.05329 3.06064 3.06396 3.06897 3.07889 3.08225 3.09620 3.10166 3.10364 3.10714 3.12157 3.12798 3.13838 3.14124 3.14542 3.15546 3.15671 3.16752 3.17497 3.19597 3.20275 3.21254 3.21340 3.21657 3.23189 3.23523 3.24800 3.26199 3.26788 3.27643 3.28270 3.28858 3.29519 3.30112 3.30954 3.31041 3.31340 3.33046 3.33240 3.33986 3.34671 3.35315 3.35563 3.36186 3.36770 3.37211 3.38208 3.38556 3.38966 3.39693 3.40973 3.41520 3.42217 3.43230 3.44067 3.44842 3.44970 3.45432 3.45815 3.46601 3.47232 3.48423 3.48846 3.49619 3.50439 3.51963 3.52308 3.52975 3.53402 3.53683 3.54538 3.55337 3.56145 3.57085 3.57869 3.58175 3.58934 3.59278 3.59460 3.59869 3.60195 3.60884 3.61814 3.62284 3.63184 3.65269 3.65368 3.65740 3.67171 3.68208 3.68646 3.69312 3.69730 3.70184 3.71461 3.71769 3.72500 3.73950 3.75851 3.76959 3.77213 3.78347 3.79297 3.79882 3.80692 3.81237 3.81814 3.82598 3.83175 3.83442 3.84566 3.85453 3.86582 3.87713 3.87928 3.89113 3.89972 3.91295 3.92079 3.93254 3.94629 3.95232 3.96543 3.98236 3.98501 3.99415 4.00321 4.01130 4.01896 4.02493 4.04607 4.04853 4.08038 4.09603 4.11503 4.11939 4.13357 4.15950 4.16651 4.18727 4.19174 4.20422 4.20967 4.21692 4.21949 4.23153 4.24222 4.24707 4.25466 4.25741 4.26793 4.27831 4.28230 4.29127 4.29342 4.29922 4.30264 4.30658 4.31552 4.32411 4.33349 4.34642 4.34840 4.35073 4.35607 4.35824 4.36465 4.36687 4.37434 4.38377 4.38693 4.39489 4.40441 4.41453 4.41829 4.41872 4.42449 4.43050 4.43431 4.45563 4.45884 4.46525 4.47437 4.48056 4.48867 4.49319 4.49617 4.49889 4.50864 4.51777 4.52981 4.53338 4.54118 4.54357 4.54785 4.55559 4.56078 4.57323 4.58444 4.58954 4.59705 4.60690 4.61430 4.62519 4.63487 4.65352 4.66066 4.68410 4.69554 4.70260 4.70675 4.73603 4.74935 4.75437 4.77637 4.78929 4.79490 4.82262 4.85039 4.87300 4.89814 4.92210 4.94920 4.97863 4.99410 5.01387 5.04406 5.07321 5.08127 5.08979 5.09783 5.12958 5.13962 5.16588 5.17400 5.18501 5.20270 5.21881 5.22848 5.24195 5.26695 5.28097 5.28940 5.33936 5.34336 5.34849 5.36785 5.38877 5.40050 5.42373 5.42579 5.44560 5.46140 5.46815 5.51921 5.52245 5.53031 5.55871 5.56062 5.58139 5.59825 5.60767 5.62990 5.64137 5.65362 5.66596 5.67384 5.68108 5.68318 5.70139 5.70408 5.72764 5.74229 5.75134 5.76621 5.78062 5.79522 5.79832 5.80946 5.82493 5.83891 5.85053 5.85442 5.86901 5.87867 5.88188 5.89300 5.90607 5.92058 5.92974 5.93927 5.94522 5.94904 5.96246 5.97773 5.98430 6.00592 6.00869 6.04390 6.08723 6.13888 6.16458 6.27539 6.29398 6.31512 6.36323 6.37877 6.38204 6.41608 6.47405 6.49006 6.56170 6.59820 6.60088 6.62590 6.81871 6.87634 6.93902 6.94887 6.95311 6.97919 7.09751 7.11255 7.15377 7.15612 7.17674 7.18205 7.19419 7.21125 7.26735 7.27080 7.28482 7.28781 7.28957 7.29408 7.32019 7.33275 7.34430 7.34870 7.35162 7.35729 7.36762 7.37430 7.38402 7.39424 7.40782 7.41457 7.42710 7.44913 7.45270 7.46444 7.47225 7.48731 7.50395 7.52279 7.52654 7.55495 7.57426 7.58950 7.60451 7.60978 7.63150 7.65276 7.69221 7.69762 7.71281 7.73333 7.78272 7.86022 7.87464 7.89992 7.92096 7.93745 7.94817 7.94948 7.95252 7.95891 7.96218 7.97054 7.98358 7.99304 7.99411 8.00070 8.01538 8.06243 8.07412 8.10834 8.11279 8.13064 8.15191 8.16729 8.18942 8.22227 8.23956 8.28634 8.29127 8.32974 8.35809 8.38252 8.41593 8.44715 8.49269 8.53229 8.55554 8.62653 8.68762 8.91171 9.39269 10.37856 10.41684 10.48876 10.50625 10.57835 10.63228 10.65366 10.72365 10.73697 11.08739 11.10672 11.21862 11.25835 11.36408 11.71960 14.41133 14.41843 14.42789 14.43250 14.45915 14.47966 14.48363 14.48556 14.48926 14.49076 14.50504 14.51646 14.52020 14.53055 14.54551 14.58703 14.63978 14.71320 14.79663 14.87064 14.96612 15.00252 15.02857 15.07468 15.10963 15.11185 15.12399 15.14734 15.16184 15.26139 24.09476 24.30155 24.30313 24.30560 24.32648 24.42832 24.62674 24.95047 24.97563 25.10887 25.14199 25.23306 25.24297 25.37061 25.39661 25.59695 25.78274 36.26808 36.34449 36.44127 50.24913 50.26727 50.27370 50.28722 50.31812 50.53120 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 -0.829424 -0.249709 -0.752083 -0.411431 -0.705738 -0.683649 -0.567868 -0.809980 -1.137851 0.689763 0.014044 0.399529 -0.553631 0.470349 -0.262693 -0.159427 0.556268 -0.291353 1.168500 0.984239 0.968813 -0.504726 -0.210801 -0.120453 -0.202524 -0.101630 0.162607 0.161846 0.158093 0.179887 0.173449 0.166415 0.161186 0.206613 0.180573 0.177332 0.152855 0.158719 0.169873 0.161131 0.241099 0.178876 0.158965 0.177932 0.176017 -0.00000 -2.6090 0.2393 4.4647 5.1766 -132.4477 -129.7354 -147.9809 -0.5920 -8.8167 2.7479 4.2737 6.9859 -11.2596 -0.5920 -8.8167 2.7479 8.9352 -3.3746 24.7256 -43.7266 -5.1635 -51.7902 7.1989 -22.9838 3.4980 -17.1087 -7551.8360 -2086.3276 -1669.6875 85.5809 -281.8143 55.3692 30.2046 -57.7227 0.5370 -1629.7386 -1465.3586 -710.0461 120.9394 30.2511 47.1785 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ21 APULGAR 2022-06-27T00:00:00.000 0 Single Point pyriminobac_methyl_E CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.302302 RMSD=3.334e-09 Dipole=-1.0965857,-0.3214375,-1.6858508 Quadrupole=3.7470627,5.2013723,-8.948435,1.747966,6.0162169,-1.0371927 PG=C01 [X(C17H19N3O6)] 0 1.0755633812 -1.4277412894 1.2483038383 0 -0.9103396319 1.326826276 -0.6852049225 0 -0.0393283932 1.2977106358 1.390266713 0 -4.4409280421 1.9965454732 0.5260524788 0 2.1430399593 0.3047205889 -2.8892535672 0 5.1757086797 0.4673130895 0.6671067891 0 -3.4793997978 1.0282074178 0.8337363423 0 1.5767905564 -0.6176356497 -0.8494897399 0 3.1048708951 -0.5096609028 0.9746527611 0 -2.4709788745 -0.9993065825 0.2466869757 0 -1.1375424992 -0.6610208802 0.5442408655 0 -0.2352034418 -1.6872623869 0.8537801318 0 -2.8565240733 -2.34489141 0.2358753679 0 -3.4957479114 0.0494053675 0.0046111192 0 -0.6243114491 -3.0187324586 0.8511566035 0 -1.9409835544 -3.3458930705 0.539070119 0 -0.6503415272 0.7539046768 0.4934735288 0 -4.4564963082 -0.062512576 -1.1433288786 0 1.9521644141 -0.8217222992 0.4010077785 0 2.4635813927 0.027157228 -1.6187852389 0 3.9799667498 0.1132682488 0.1783532387 0 3.7103320791 0.4285818752 -1.1531545613 0 -0.4357013791 2.6808742768 -0.8615226614 0 -4.3971049734 3.0402943135 1.5078133106 0 0.8497425083 -0.1200643734 -3.379171661 0 5.4698520316 0.174933517 2.0512928353 0 -3.8851093351 -2.6034102957 0.0140489329 0 0.1101619042 -3.7790597641 1.0869076427 0 -2.2517540328 -4.3841179792 0.5388000313 0 -4.3146549738 0.790219773 -1.8149491021 0 -5.4900980952 -0.0225623143 -0.7883679345 0 -4.3012824783 -0.9807750098 -1.7074552379 0 4.421868353 0.9484652326 -1.7775775418 0 0.6499924837 2.716013824 -0.7556690551 0 -0.9033004615 3.3428545026 -0.1307814627 0 -0.7303589809 2.9602607046 -1.870802652 0 -5.1550384884 3.7616194179 1.1996337345 0 -4.6377951445 2.649357374 2.5007511206 0 -3.4127403828 3.516988955 1.5234087962 0 0.8105906197 0.2373400309 -4.4066978533 0 0.0479684144 0.32391922 -2.7889271963 0 0.7702801612 -1.2084217369 -3.355817131 0 6.4772875207 0.5562918675 2.2090086448 0 4.7649883931 0.6839473873 2.7107760779 0 5.440093039 -0.9005967313 2.2336590609