Gaussian 16 GINC-DEPAZ01 APULGAR Optimization pyriminobac_methyl_Z CONF5 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:.4055,-1.6078,-1.2837;-.4987,1.4897,.5905;-.9833,.9668,-1.5281;-4.2442,2.0621,1.1195;4.1462,.2518,-2.9785;3.2686,.5031,1.5735;-3.4196,1.0726,.6889;2.2571,-.7119,-2.1296;1.816,-.5868,.1865;-2.2533,-.8805,1.1433;-1.2596,-.6733,.18;-.5223,-1.7605,-.2803;-2.4627,-2.1669,1.6361;-3.1368,.2169,1.589;-.7309,-3.0344,.2145;-1.7087,-3.2325,1.1756;-.9333,.6816,-.359;-3.6566,.247,2.9909;1.5446,-.9351,-1.0485;3.3742,-.0221,-1.9416;2.9349,.1088,.3574;3.777,.4387,-.6936;-.0749,2.7936,.1968;-4.4842,2.9817,.0707;3.7514,-.2064,-4.268;2.4231,.1511,2.6652;-3.2381,-2.3441,2.3697;-.1336,-3.859,-.1524;-1.8855,-4.2264,1.5641;-3.0793,-.4036,3.6431;-4.7,-.0732,3.0326;-3.6138,1.2559,3.4014;4.6848,1.0073,-.5521;-.9089,3.3849,-.1844;.7116,2.7481,-.5574;.3171,3.263,1.095;-5.15,3.7411,.4773;-3.5621,3.4626,-.2655;-4.9704,2.5055,-.7839;2.7933,.2157,-4.5722;3.6935,-1.2944,-4.3105;4.5253,.1363,-4.9503;2.3489,-.9301,2.7864;2.8925,.5776,3.5482;1.4224,.5687,2.5541; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3967511/Gau-8190.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3967511/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_be #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyriminobac_methyl_Z CONF5 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 1.3751 1.3436 1.3203 1.4265 1.2045 1.3581 1.4153 1.3214 1.4242 1.3213 1.425 1.2737 1.3139 1.3263 1.3115 1.3285 1.3994 1.3934 1.4776 1.392 1.4942 1.3825 1.3842 1.0821 1.4955 1.3853 1.0822 1.0817 1.0871 1.0923 1.09 1.39 1.3865 1.0804 1.0911 1.0907 1.0866 1.0887 1.093 1.0925 1.0902 1.0903 1.0872 1.0904 1.0872 1.0901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.9895 117.3104 109.964 118.8046 118.7899 113.5938 115.3694 115.7535 119.1344 121.479 119.2851 119.2169 122.5241 118.2456 120.7937 117.7307 121.429 120.7415 119.9118 119.3303 114.7448 124.8708 120.3648 119.1158 119.8331 121.051 120.3487 119.9165 119.7343 124.5211 111.5581 123.7671 111.455 111.2177 110.9824 107.9919 107.8875 107.1227 113.6237 118.2468 128.1294 119.2491 117.8097 122.9406 119.1654 118.248 122.5863 115.1935 122.3795 122.4256 111.3894 111.528 105.9005 109.3989 109.2944 109.2408 106.271 111.7656 111.8328 108.8966 108.9068 109.0641 111.8175 111.7796 105.6345 109.1914 109.172 109.1411 111.7438 105.6147 111.8381 109.1532 109.1897 109.1976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 69.8955 -112.5505 -171.5217 8.5419 0.7101 176.3417 65.8525 -56.6932 -175.4256 178.7564 179.7719 -61.5551 61.0496 -0.0822 -179.7946 61.0955 -61.6739 179.7395 0.8646 -178.9561 61.4387 -179.9913 -61.3173 179.3106 0.9259 178.4733 -1.598 -179.6681 0.0287 -178.1563 1.9179 179.5139 -0.6735 1.1992 -177.4444 -175.1124 6.2441 -0.5184 -179.038 175.8751 -2.6444 33.372 -148.1639 -142.9341 35.53 176.0414 -1.4211 -5.2569 177.2806 61.9951 -122.3344 -116.661 59.0095 -176.6185 3.2865 0.919 -179.176 0.0167 -179.7212 178.5448 -1.1932 -164.2089 75.2212 -43.9322 17.4913 -103.0786 137.768 -0.2058 179.5326 179.8904 -0.3712 -179.3483 0.2428 0.9508 -179.4582 179.206 -0.3848 -0.6082 179.801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2482.2749569798 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= 1.34D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.82D-07 NBFU= 683 Berny optimization. local minimum Step number 21 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00524 0.00603 0.01081 0.01291 0.01347 0.01382 0.01485 0.01578 0.01774 0.01842 0.01879 0.02222 0.02236 0.02244 0.02285 0.02290 0.02304 0.02321 0.02401 0.02518 0.02575 0.02693 0.02727 0.02761 0.02898 0.03055 0.03218 0.03574 0.03932 0.06310 0.07118 0.07570 0.10177 0.10203 0.10228 0.10259 0.10739 0.10751 0.10760 0.10780 0.14198 0.15173 0.15730 0.15860 0.15986 0.15995 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16005 0.16016 0.16028 0.16036 0.16103 0.16140 0.16177 0.17643 0.22094 0.22935 0.23374 0.23538 0.24001 0.24665 0.24816 0.24954 0.24989 0.24996 0.24999 0.25014 0.25071 0.25107 0.25340 0.25498 0.25657 0.26834 0.28678 0.30931 0.32760 0.33505 0.34365 0.34491 0.34516 0.34599 0.34685 0.34737 0.34740 0.34778 0.34786 0.34873 0.34943 0.35027 0.35094 0.35143 0.35192 0.35621 0.35734 0.35749 0.35867 0.35955 0.36351 0.40362 0.41596 0.41823 0.42261 0.42854 0.44801 0.45347 0.46205 0.46714 0.47383 0.48453 0.48861 0.48902 0.54193 0.54379 0.56716 0.58319 0.60467 0.60867 0.61913 0.62683 0.63587 0.64648 0.80119 1.02670 -2.02602398e-08 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 2.63280 2.57280 2.52485 2.73181 2.29374 2.64348 2.70907 2.53110 2.73060 2.53098 2.73396 2.42430 2.50356 2.52680 2.49721 2.53109 2.65981 2.64516 2.80835 2.64778 2.82954 2.62139 2.62677 2.04756 2.83667 2.63074 2.04678 2.04797 2.05759 2.06658 2.06866 2.63551 2.62688 2.04096 2.06219 2.06246 2.05583 2.06123 2.06703 2.06724 2.06218 2.06224 2.05732 2.06266 2.05719 2.06001 2.10886 2.03236 1.90958 2.06889 2.06497 1.95761 2.00566 2.01505 2.08705 2.11543 2.07965 2.07234 2.12730 2.08297 2.13189 2.02989 2.11993 2.10500 2.08566 2.09218 2.00900 2.16434 2.10983 2.08439 2.07506 2.12372 2.09741 2.09552 2.09024 2.16233 1.95175 2.16773 1.94749 1.93259 1.90520 1.91101 1.89715 1.86835 1.97752 2.06546 2.24021 2.08297 2.05017 2.15002 2.07843 2.06300 2.14175 2.01297 2.13345 2.13676 1.92391 1.92300 1.83877 1.91959 1.92771 1.92959 1.84083 1.93325 1.93337 1.91894 1.91759 1.91856 1.93161 1.93258 1.82995 1.91889 1.92493 1.92438 1.92895 1.82903 1.93326 1.92297 1.91879 1.92933 1.11182 -2.08752 -3.01369 0.12777 0.01347 3.10086 1.07418 -1.04758 -3.12917 -3.11277 -3.12638 -1.05088 1.08285 0.01318 -3.12114 1.06049 -1.07199 3.13592 0.01140 -3.13384 1.09811 -3.11385 -1.03289 -3.11080 0.02465 3.11784 -0.02362 3.13925 -0.01005 -3.09924 0.04220 3.10995 -0.02782 0.02574 -3.07920 -3.06578 0.11247 -0.01997 -3.13352 3.07258 -0.04097 0.77752 -2.35813 -2.31420 0.83333 3.06288 -0.01802 -0.11442 3.08787 0.94124 -2.25476 -2.16348 0.92370 -3.08035 0.06814 0.00393 -3.13076 0.00572 -3.12971 3.11915 -0.01628 3.12632 0.99291 -1.05967 -0.02176 -2.15517 2.07544 0.00242 3.13787 3.13691 -0.01082 -3.12889 0.01271 0.02028 -3.12131 -3.13791 0.00368 -0.00010 3.14149 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00003 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00015 0.00000 0.00017 0.00016 -0.00018 -0.00018 -0.00017 0.00003 0.00005 0.00005 0.00005 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00012 -0.00001 -0.00015 -0.00013 -0.00014 0.00003 0.00005 -0.00009 0.00007 -0.00005 -0.00001 0.00010 -0.00007 0.00012 0.00000 -0.00000 0.00005 -0.00004 0.00002 0.00000 -0.00000 0.00003 0.00003 -0.00005 -0.00007 -0.00008 -0.00010 0.00002 0.00000 -0.00003 -0.00006 -0.00011 -0.00012 -0.00005 -0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00009 -0.00010 -0.00012 -0.00007 -0.00008 -0.00009 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00007 -0.00007 0.00005 0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 0.00008 -0.00004 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00005 -0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00004 -0.00005 0.00006 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00004 -0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00034 0.00038 -0.00037 -0.00048 0.00010 0.00011 -0.00032 -0.00031 -0.00031 0.00009 0.00005 0.00006 0.00006 0.00008 0.00004 0.00004 0.00005 0.00004 -0.00019 -0.00013 -0.00022 -0.00020 -0.00020 0.00005 -0.00000 -0.00008 0.00005 0.00001 0.00004 -0.00001 -0.00014 0.00021 0.00015 -0.00002 -0.00004 -0.00008 -0.00009 0.00001 -0.00002 0.00006 0.00003 0.00025 0.00030 0.00020 0.00025 0.00006 0.00002 0.00008 0.00004 -0.00013 -0.00011 -0.00014 -0.00013 -0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00022 -0.00026 -0.00025 -0.00028 -0.00031 -0.00031 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 -0.00005 -0.00003 -0.00009 -0.00013 -0.00008 -0.00007 -0.00002 2.63277 2.57278 2.52484 2.73179 2.29375 2.64356 2.70902 2.53111 2.73057 2.53099 2.73393 2.42429 2.50358 2.52682 2.49722 2.53111 2.65976 2.64519 2.80835 2.64779 2.82953 2.62138 2.62675 2.04756 2.83666 2.63075 2.04678 2.04797 2.05759 2.06657 2.06867 2.63550 2.62687 2.04096 2.06219 2.06246 2.05583 2.06124 2.06704 2.06725 2.06219 2.06224 2.05732 2.06266 2.05718 2.06001 2.10884 2.03236 1.90957 2.06890 2.06498 1.95756 2.00564 2.01504 2.08705 2.11543 2.07964 2.07236 2.12732 2.08293 2.13184 2.02994 2.11992 2.10499 2.08565 2.09220 2.00899 2.16436 2.10982 2.08439 2.07505 2.12372 2.09741 2.09552 2.09024 2.16232 1.95180 2.16770 1.94748 1.93259 1.90518 1.91104 1.89714 1.86836 1.97751 2.06545 2.24022 2.08296 2.05017 2.15004 2.07843 2.06299 2.14176 2.01297 2.13345 2.13676 1.92393 1.92299 1.83878 1.91957 1.92771 1.92959 1.84084 1.93328 1.93339 1.91893 1.91758 1.91853 1.93161 1.93260 1.82997 1.91887 1.92492 1.92437 1.92897 1.82904 1.93326 1.92298 1.91876 1.92932 1.11216 -2.08714 -3.01406 0.12730 0.01357 3.10096 1.07386 -1.04789 -3.12948 -3.11268 -3.12633 -1.05083 1.08291 0.01326 -3.12109 1.06053 -1.07194 3.13596 0.01121 -3.13396 1.09788 -3.11405 -1.03309 -3.11075 0.02465 3.11776 -0.02357 3.13926 -0.01001 -3.09926 0.04206 3.11016 -0.02768 0.02572 -3.07924 -3.06585 0.11238 -0.01997 -3.13354 3.07264 -0.04093 0.77778 -2.35783 -2.31401 0.83357 3.06294 -0.01801 -0.11434 3.08790 0.94112 -2.25487 -2.16362 0.92357 -3.08039 0.06812 0.00393 -3.13075 0.00573 -3.12971 3.11919 -0.01624 3.12609 0.99265 -1.05992 -0.02204 -2.15549 2.07513 0.00241 3.13786 3.13689 -0.01084 -3.12888 0.01266 0.02025 -3.12139 -3.13805 0.00360 -0.00018 3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001681 0.000510 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.011400e-08 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 1.445 1.3393 1.4468 1.2829 1.3248 1.3371 1.3215 1.3394 1.4075 1.3998 1.4861 1.4011 1.4973 1.3872 1.39 1.0835 1.5011 1.3921 1.0831 1.0837 1.0888 1.0936 1.0947 1.3947 1.3901 1.08 1.0913 1.0914 1.0879 1.0908 1.0938 1.0939 1.0913 1.0913 1.0887 1.0915 1.0886 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 120.8288 116.4458 109.4111 118.5389 118.3139 112.1627 114.9156 115.4539 119.579 121.2049 119.1549 118.7365 121.8852 119.3454 122.1483 116.3038 121.4628 120.6077 119.4998 119.8731 115.107 124.0078 120.8843 119.4267 118.8921 121.6799 120.1728 120.0642 119.7621 123.8923 111.8273 124.202 111.5832 110.7293 109.1598 109.4928 108.6986 107.0488 113.3035 118.342 128.3545 119.3451 117.4662 123.1873 119.0854 118.201 122.7132 115.3347 122.2379 122.4275 110.2321 110.1796 105.3535 109.9843 110.4495 110.5574 105.4719 110.7673 110.7742 109.9474 109.8701 109.9253 110.673 110.7286 104.8487 109.9443 110.2905 110.2588 110.5204 104.7958 110.7677 110.1782 109.9383 110.5427 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 63.7025 -119.6059 -172.6719 7.3209 0.7721 177.6659 61.5462 -60.022 -179.2882 -178.3484 -179.1285 -60.2113 62.0427 0.7552 -178.828 60.7615 -61.4205 179.6751 0.6531 -179.5556 62.9168 -178.4104 -59.18 -178.2355 1.4123 178.6388 -1.3531 179.8658 -0.576 -177.5736 2.4179 178.1871 -1.5942 1.4749 -176.425 -175.6561 6.444 -1.1445 -179.5373 176.0456 -2.3471 44.5488 -135.1109 -132.5941 47.7462 175.4902 -1.0326 -6.5556 176.9216 53.9292 -129.1883 -123.9582 52.9243 -176.4912 3.9044 0.2249 -179.3795 0.3275 -179.3194 178.7143 -0.9326 179.1249 56.8894 -60.7144 -1.2468 -123.4822 118.914 0.1387 179.7867 179.7318 -0.6202 -179.272 0.7282 1.1621 -178.8377 -179.7892 0.2107 -0.006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0482508611 PCM SMD-Coulomb. 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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:-1.1865,1.5662,-.9994;.9712,-1.3336,.4858;.1499,-.9963,-1.5827;4.5721,-1.5035,-.6918;-5.1294,-.7114,-.9229;-2.2055,-.9635,2.7183;3.5424,-.5714,-.8579;-3.1393,.461,-.9718;-1.6691,.3539,.8994;2.3588,1.2342,.0428;1.0646,.855,-.3603;.0892,1.8488,-.5158;2.6331,2.581,.3077;3.4596,.2399,.1325;.3685,3.1835,-.2613;1.6464,3.5479,.1535;.6932,-.5787,-.5809;4.381,.2152,1.3172;-2.0301,.7515,-.308;-3.9788,-.3611,-.3335;-2.5177,-.4858,1.5066;-3.7157,-.8907,.9296;.6037,-2.7291,.4003;4.6365,-2.3528,-1.845;-5.4136,-.1965,-2.2428;-.9638,-.5361,3.3254;3.6317,2.8725,.6107;-.4197,3.9159,-.3854;1.8715,4.5895,.3504;4.1383,1.0019,2.0298;5.4224,.3188,.9999;4.2936,-.7531,1.8203;-4.3966,-1.5681,1.4234;1.1412,-3.2115,-.4178;-.4727,-2.8264,.2479;.8951,-3.1628,1.3545;5.4431,-3.0585,-1.6419;3.6948,-2.8919,-1.9827;4.8681,-1.7716,-2.7424;-4.6538,-.5222,-2.9552;-5.4681,.8933,-2.2288;-6.3823,-.6191,-2.5044;-.9745,.5412,3.5006;-.9193,-1.0702,4.2729;-.1143,-.8019,2.6962; 0.3396453 0.1329448 0.1252562 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 686 RedAO= T EigKep= 1.31D-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 9.66928924e-01 6.12882106e-01 1.68804696e+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 -0.003490652 -0.007095701 -0.011308357 0.002781456 0.001741839 0.011645956 0.000213794 0.005227907 -0.015297875 -0.010719076 0.010377772 0.012063179 0.011899930 0.006034439 -0.004704603 0.009100750 0.007080242 0.008407248 0.007219128 -0.006159541 -0.013235334 -0.002640236 -0.003272821 -0.011385409 -0.005759328 -0.002468799 0.009556671 -0.002089805 0.001276237 0.001309146 0.000449410 0.001676277 -0.001662717 -0.005001153 -0.002092144 0.005796170 -0.003023718 -0.002319438 0.003914274 0.003593526 -0.008050541 0.006485575 0.001689016 -0.004638611 -0.001922320 -0.000797481 -0.004325251 0.002085395 -0.003660212 -0.009350039 0.004138960 -0.000679100 0.000757712 0.004852638 0.002625938 0.000712023 0.000020943 -0.000796210 0.000847788 0.009159612 0.002959859 0.000155443 -0.009290428 0.004148277 0.002824387 0.000827760 0.003940079 0.011546689 -0.001587598 -0.003462528 0.010211719 -0.008588311 -0.001633497 -0.003060836 -0.012540103 -0.006696755 -0.001849925 0.010991365 -0.000549009 0.000109695 0.000442588 0.001225277 0.000456567 -0.001055366 -0.000293123 -0.001442353 0.000478787 0.001229628 -0.001336767 0.000357308 -0.002173752 -0.000056459 -0.001033877 -0.000220785 0.002289345 -0.001263370 -0.000190428 -0.000129943 -0.000094108 -0.001939027 -0.001368285 -0.000824800 0.000083244 -0.002268058 -0.001091336 0.000158281 -0.000253174 0.001926652 -0.001053651 0.000479514 0.001883469 0.002241845 -0.000765259 0.000740464 -0.000323967 -0.002625430 -0.000216964 -0.001449949 0.000988233 0.001452930 -0.000074039 -0.001333617 0.001770650 0.001779060 0.001034296 -0.000021847 0.000606653 -0.001428054 -0.001550417 0.001678944 0.001033778 0.000576658 -0.000906615 0.000829142 -0.002209259 0.015297875 0.004954051 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1275.21080946799 -1275.21081040149 -0.000000933502 -1275.21081039572 0.000000005776 -1275.21081041506 -0.000000019343 -1275.21081041566 -0.000000000597 -1275.21081041580 -0.000000000138 -1275.21081041583 -0.000000000038 -1275.21081041575 0.000000000085 -1275.21081042 8 1.270210764372e+03 -7.914764752240e+03 2.902971918502e+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) PT234256.800S 2022-06-27T21:53:12.000 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 0.003432 0.138457 -0.169394 0.147852 -0.195729 -0.201127 -0.363467 -0.264691 0.035799 0.982001 0.299152 -0.354393 -0.621976 -0.243382 0.179456 -0.290585 -0.256390 -0.809603 -0.357380 0.193586 0.246280 -0.441388 -0.278152 -0.257850 -0.256622 -0.231458 0.169807 0.163974 0.168909 0.179412 0.203088 0.185586 0.166129 0.187392 0.185899 0.186613 0.173352 0.160759 0.166533 0.178728 0.176191 0.179212 0.175983 0.178297 0.181711 -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 -10.25833 -10.22686 -10.22040 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19067 -10.18827 -10.18773 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1.47211 1.47881 1.48477 1.48579 1.49534 1.50752 1.51606 1.53104 1.53150 1.54064 1.54723 1.55004 1.55728 1.56412 1.56835 1.57686 1.58220 1.58312 1.59267 1.59764 1.60050 1.60884 1.61109 1.61806 1.62396 1.63204 1.64014 1.64444 1.65380 1.66060 1.67290 1.67905 1.68472 1.68774 1.69852 1.70519 1.71008 1.71128 1.71780 1.72634 1.73815 1.74236 1.75337 1.75932 1.76253 1.77188 1.77727 1.79016 1.79410 1.80808 1.80993 1.81686 1.83326 1.83995 1.84280 1.85479 1.86220 1.87705 1.88696 1.89922 1.91700 1.91944 1.93645 1.93859 1.94368 1.95501 1.96512 1.97360 1.98226 1.98585 1.99770 1.99953 2.00606 2.01096 2.02306 2.04163 2.04221 2.05590 2.06684 2.08198 2.09643 2.10138 2.10919 2.11656 2.12602 2.13114 2.13318 2.14761 2.15211 2.16496 2.17897 2.19404 2.20245 2.20744 2.22512 2.23007 2.27404 2.28203 2.29152 2.31179 2.32758 2.33924 2.36217 2.36689 2.37877 2.40193 2.41486 2.43092 2.43567 2.43799 2.44849 2.45351 2.46929 2.48181 2.48789 2.49757 2.50349 2.51637 2.52248 2.53346 2.53453 2.53930 2.54639 2.54797 2.55414 2.56459 2.57319 2.59102 2.60367 2.60714 2.61853 2.62921 2.64483 2.64888 2.66711 2.67489 2.68263 2.68914 2.70034 2.71578 2.72163 2.73354 2.74381 2.75035 2.76000 2.76196 2.76970 2.77874 2.78268 2.79267 2.79639 2.81346 2.81767 2.82639 2.83218 2.84652 2.85022 2.85175 2.86199 2.86624 2.87061 2.88735 2.89022 2.90031 2.90252 2.92425 2.96873 2.97488 2.99599 3.00295 3.01878 3.02243 3.03434 3.04336 3.04525 3.05272 3.06799 3.08000 3.09783 3.10674 3.11610 3.13182 3.13735 3.14432 3.15170 3.17479 3.18972 3.20767 3.22663 3.22904 3.23984 3.25093 3.25500 3.26574 3.30003 3.32102 3.34151 3.35475 3.36781 3.37409 3.38542 3.40879 3.44527 3.46207 3.47642 3.52678 3.55692 3.56907 3.58451 3.61145 3.66241 3.68087 3.72554 3.78331 3.78810 3.79231 3.79769 3.80086 3.80504 3.81325 3.82390 3.84385 3.86039 3.88888 3.90505 3.95176 3.98738 3.99264 3.99750 4.01466 4.03462 4.04826 4.07117 4.07800 4.08219 4.12720 4.13958 4.15430 4.19397 4.23781 4.29489 4.30189 4.30387 4.44410 4.46464 4.61274 4.70525 4.84798 4.91002 5.00824 5.03150 5.04189 5.15298 5.17606 5.22539 5.24465 5.26290 5.35707 5.38508 5.42998 5.45983 5.46491 5.63355 5.73047 5.74464 5.83234 5.90513 5.97853 23.58454 23.73573 23.85636 23.89869 23.90559 23.91706 23.91998 23.93034 23.93896 23.94446 23.95695 23.97215 23.99212 24.06020 24.07542 24.10433 24.17614 35.56883 35.64804 35.72307 49.92331 49.92756 49.93838 49.97888 50.00299 50.02741 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 -0.024332 0.127906 -0.159543 0.069994 -0.209052 -0.210759 -0.283563 -0.275237 -0.007965 0.751927 0.319030 -0.278555 -0.483134 -0.254290 0.235499 -0.365688 -0.311409 -0.721421 -0.267157 0.150155 0.185998 -0.356226 -0.286604 -0.257043 -0.259682 -0.238267 0.168953 0.167304 0.173579 0.178582 0.196981 0.191186 0.168820 0.192933 0.195668 0.191043 0.173997 0.162365 0.165937 0.180949 0.178383 0.182013 0.176519 0.180588 0.183619 -0.00000 1.05850113e+00 1.00631972e-01 1.73550531e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6904 0.2558 4.4112 5.1733 -133.5267 -129.6084 -148.4337 0.3688 9.0290 3.3376 3.6629 7.5812 -11.2441 0.3688 9.0290 3.3376 -6.7300 -3.1669 23.8578 45.7654 -2.7687 -54.8747 -6.1440 -23.3581 3.2331 17.8388 -7597.5115 -2077.4538 -1669.9747 -92.9099 288.1878 -56.6549 33.9125 64.0171 4.2881 -1631.2346 -1461.1435 -711.2363 125.7159 -32.1176 -51.0636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1275.2108104 3.711E-9 5.45E-6 -4.4657401,5.5532844,-1.0875443,-0.042822,-8.7756806,-1.6832029 C01 [X(C17H19N3O6)] -0.2339942 0.0142752 2.0217747 -0.000007468 0.000010132 0.000000274 0.000009907 -0.000004767 -0.000008572 0.000003462 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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:.4451,-1.6644,-1.3365;-.5455,1.4629,.787;-.7145,1.0451,-1.4184;-4.2632,2.0751,1.2184;4.2832,.1202,-3.0169;3.2116,.6949,1.499;-3.5112,1.0269,.6775;2.3391,-.8031,-2.177;1.815,-.534,.131;-2.2703,-.9153,1.0782;-1.2322,-.6918,.1543;-.5316,-1.7948,-.3515;-2.5575,-2.2212,1.4923;-3.1114,.2039,1.5768;-.8263,-3.088,.0546;-1.8433,-3.2988,.9817;-.8291,.6882,-.264;-3.4396,.3303,3.0361;1.5872,-.9628,-1.098;3.456,-.0933,-1.9853;2.929,.1924,.29;3.8103,.4543,-.7526;-.0934,2.8045,.4946;-4.7106,2.9349,.1621;3.9258,-.4149,-4.3106;2.3011,.4156,2.5881;-3.3619,-2.3924,2.1978;-.2515,-3.9092,-.3558;-2.0804,-4.3072,1.3001;-3.01,-.4855,3.6153;-4.5222,.3555,3.1886;-3.0401,1.277,3.4135;4.7074,1.0408,-.6192;-.867,3.3545,-.0437;.8224,2.7723,-.0983;.0946,3.2627,1.4632;-5.2717,3.7312,.653;-3.8601,3.3575,-.3806;-5.3622,2.393,-.5296;2.9788,.0056,-4.6532;3.8578,-1.5034,-4.2731;4.7352,-.1103,-4.9719;2.2631,-.6565,2.7896;2.7199,.9438,3.4429;1.3016,.7869,2.3612; Gaussian 16 GINC-DEPAZ01 APULGAR Optimization pyriminobac_methyl_Z CONF5 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:.4451,-1.6644,-1.3365;-.5455,1.4629,.787;-.7145,1.0451,-1.4184;-4.2632,2.0751,1.2184;4.2832,.1202,-3.0169;3.2116,.6949,1.499;-3.5112,1.0269,.6775;2.3391,-.8031,-2.177;1.815,-.534,.131;-2.2703,-.9153,1.0782;-1.2322,-.6918,.1543;-.5316,-1.7948,-.3515;-2.5575,-2.2212,1.4923;-3.1114,.2039,1.5768;-.8263,-3.088,.0546;-1.8433,-3.2988,.9817;-.8291,.6882,-.264;-3.4396,.3303,3.0361;1.5872,-.9628,-1.098;3.456,-.0933,-1.9853;2.929,.1924,.29;3.8103,.4543,-.7526;-.0934,2.8045,.4946;-4.7106,2.9349,.1621;3.9258,-.4149,-4.3106;2.3011,.4156,2.5881;-3.3619,-2.3924,2.1978;-.2515,-3.9092,-.3558;-2.0804,-4.3072,1.3001;-3.01,-.4855,3.6153;-4.5222,.3555,3.1886;-3.0401,1.277,3.4135;4.7074,1.0408,-.6192;-.867,3.3545,-.0437;.8224,2.7723,-.0983;.0946,3.2627,1.4632;-5.2717,3.7312,.653;-3.8601,3.3575,-.3806;-5.3622,2.393,-.5296;2.9788,.0056,-4.6532;3.8578,-1.5034,-4.2731;4.7352,-.1103,-4.9719;2.2631,-.6565,2.7896;2.7199,.9438,3.4429;1.3016,.7869,2.3612; Optimization pyriminobac_methyl_Z CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_benzoates/pyriminobac_methyl_Z/octanol/CONF5/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 1.445 1.3393 1.4468 1.2829 1.3248 1.3371 1.3215 1.3394 1.4075 1.3998 1.4861 1.4011 1.4973 1.3872 1.39 1.0835 1.5011 1.3921 1.0831 1.0837 1.0888 1.0936 1.0947 1.3947 1.3901 1.08 1.0913 1.0914 1.0879 1.0908 1.0938 1.0939 1.0913 1.0913 1.0887 1.0915 1.0886 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 120.8288 116.4458 109.4111 118.5389 118.3139 112.1627 114.9156 115.4539 119.579 121.2049 119.1549 118.7365 121.8852 119.3454 122.1483 116.3038 121.4628 120.6077 119.4998 119.8731 115.107 124.0078 120.8843 119.4267 118.8921 121.6799 120.1728 120.0642 119.7621 123.8923 111.8273 124.202 111.5832 110.7293 109.1598 109.4928 108.6986 107.0488 113.3035 118.342 128.3545 119.3451 117.4662 123.1873 119.0854 118.201 122.7132 115.3347 122.2379 122.4275 110.2321 110.1796 105.3535 109.9843 110.4495 110.5574 105.4719 110.7673 110.7742 109.9474 109.8701 109.9253 110.673 110.7286 104.8487 109.9443 110.2905 110.2588 110.5204 104.7958 110.7677 110.1782 109.9383 110.5427 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 63.7025 -119.6059 -172.6719 7.3209 0.7721 177.6659 61.5462 -60.022 -179.2882 -178.3484 -179.1285 -60.2113 62.0427 0.7552 -178.828 60.7615 -61.4205 179.6751 0.6531 -179.5556 62.9168 -178.4104 -59.18 -178.2355 1.4123 178.6388 -1.3531 179.8658 -0.576 -177.5736 2.4179 178.1871 -1.5942 1.4749 -176.425 -175.6561 6.444 -1.1445 -179.5373 176.0456 -2.3471 44.5488 -135.1109 -132.5941 47.7462 175.4902 -1.0326 -6.5556 176.9216 53.9292 -129.1883 -123.9582 52.9243 -176.4912 3.9044 0.2249 -179.3795 0.3275 -179.3194 178.7143 -0.9326 179.1249 56.8894 -60.7144 -1.2468 -123.4822 118.914 0.1387 179.7867 179.7318 -0.6202 -179.272 0.7282 1.1621 -178.8377 -179.7892 0.2107 -0.006 179.9938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00359 0.00435 0.00461 0.00499 0.00510 0.00535 0.01081 0.01125 0.01206 0.01425 0.01514 0.01650 0.01692 0.01773 0.01792 0.01841 0.02038 0.02151 0.02258 0.02301 0.02338 0.02495 0.02799 0.02881 0.03387 0.04379 0.04692 0.05328 0.05582 0.05777 0.06052 0.06714 0.08219 0.08254 0.08311 0.08358 0.08391 0.08396 0.08399 0.08428 0.10064 0.10934 0.11899 0.12096 0.12417 0.12549 0.12588 0.12684 0.12886 0.13912 0.15260 0.15601 0.17328 0.17689 0.17728 0.17884 0.18434 0.18588 0.18589 0.18684 0.18746 0.18845 0.18887 0.18972 0.19013 0.19643 0.20180 0.20385 0.20861 0.22518 0.22967 0.23038 0.23494 0.23541 0.23834 0.24277 0.24522 0.25033 0.26704 0.28846 0.30046 0.30893 0.31592 0.32004 0.32634 0.33048 0.33106 0.33219 0.33380 0.33683 0.33777 0.33793 0.33817 0.34041 0.34178 0.34268 0.34372 0.34537 0.34768 0.34997 0.35364 0.35542 0.35749 0.35817 0.36022 0.36167 0.36545 0.36851 0.37116 0.37879 0.39158 0.40393 0.41172 0.44217 0.44554 0.45408 0.46424 0.46961 0.47271 0.49577 0.50471 0.53251 0.55825 0.57138 0.58996 0.63465 0.71469 0.81914 Angle between quadratic step and forces= 72.84 degrees. 1 2 0.00079990 0.00000043 0.00000019 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 2.63280 2.57280 2.52485 2.73181 2.29374 2.64348 2.70907 2.53110 2.73060 2.53098 2.73396 2.42430 2.50356 2.52680 2.49721 2.53109 2.65981 2.64516 2.80835 2.64778 2.82954 2.62139 2.62677 2.04756 2.83667 2.63074 2.04678 2.04797 2.05759 2.06658 2.06866 2.63551 2.62688 2.04096 2.06219 2.06246 2.05583 2.06123 2.06703 2.06724 2.06218 2.06224 2.05732 2.06266 2.05719 2.06001 2.10886 2.03236 1.90958 2.06889 2.06497 1.95761 2.00566 2.01505 2.08705 2.11543 2.07965 2.07234 2.12730 2.08297 2.13189 2.02989 2.11993 2.10500 2.08566 2.09218 2.00900 2.16434 2.10983 2.08439 2.07506 2.12372 2.09741 2.09552 2.09024 2.16233 1.95175 2.16773 1.94749 1.93259 1.90520 1.91101 1.89715 1.86835 1.97752 2.06546 2.24021 2.08297 2.05017 2.15002 2.07843 2.06300 2.14175 2.01297 2.13345 2.13676 1.92391 1.92300 1.83877 1.91959 1.92771 1.92959 1.84083 1.93325 1.93337 1.91894 1.91759 1.91856 1.93161 1.93258 1.82995 1.91889 1.92493 1.92438 1.92895 1.82903 1.93326 1.92297 1.91879 1.92933 1.11182 -2.08752 -3.01369 0.12777 0.01347 3.10086 1.07418 -1.04758 -3.12917 -3.11277 -3.12638 -1.05088 1.08285 0.01318 -3.12114 1.06049 -1.07199 3.13592 0.01140 -3.13384 1.09811 -3.11385 -1.03289 -3.11080 0.02465 3.11784 -0.02362 3.13925 -0.01005 -3.09924 0.04220 3.10995 -0.02782 0.02574 -3.07920 -3.06578 0.11247 -0.01997 -3.13352 3.07258 -0.04097 0.77752 -2.35813 -2.31420 0.83333 3.06288 -0.01802 -0.11442 3.08787 0.94124 -2.25476 -2.16348 0.92370 -3.08035 0.06814 0.00393 -3.13076 0.00572 -3.12971 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-3.13419 1.09778 -3.11414 -1.03319 -3.11070 0.02466 3.11783 -0.02354 3.13927 -0.01001 -3.09934 0.04202 3.11016 -0.02766 0.02572 -3.07915 -3.06584 0.11248 -0.01995 -3.13351 3.07264 -0.04092 0.77754 -2.35804 -2.31423 0.83338 3.06295 -0.01802 -0.11441 3.08780 0.94110 -2.25492 -2.16355 0.92362 -3.08039 0.06810 0.00394 -3.13074 0.00571 -3.12973 3.11917 -0.01627 3.12613 0.99268 -1.05990 -0.02204 -2.15549 2.07512 0.00240 3.13786 3.13689 -0.01084 -3.12891 0.01266 0.02023 -3.12139 -3.13802 0.00360 -0.00017 3.14145 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003584 0.000800 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.723458e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 712 A 686 A 686 1088 712 95 95 2466.4113066703 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 -0.0489657436 PCM SMD-Coulomb. 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0.3396453 0.1329448 0.1252562 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 -1275.21081041597 -1275.21081042 1 1.270210763424e+03 -7.914764748165e+03 2.902971915375e+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 5.45D+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= 4.91D+01 7.87D-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. 116 vectors produced by pass 5 Test12= 5.59D-14 1.00D-09 XBig12= 7.97D-09 4.38D-06. 54 vectors produced by pass 6 Test12= 5.59D-14 1.00D-09 XBig12= 1.27D-11 2.98D-07. 3 vectors produced by pass 7 Test12= 5.59D-14 1.00D-09 XBig12= 2.11D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 848 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. 373.370 6.717 345.540 37.937 4.009 295.543 390.442 8.194 377.654 45.933 3.410 338.659 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT144845.500S 2022-06-27T23:33:54.000 -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 -10.25833 -10.22686 -10.22040 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19067 -10.18827 -10.18773 -10.17875 -10.17091 -1.12396 -1.11659 -1.09570 -1.09435 -1.09304 -1.03335 -0.98729 -0.90622 -0.90335 -0.87054 -0.80827 -0.79013 -0.77539 -0.74191 -0.73694 -0.72746 -0.70092 -0.68750 -0.68459 -0.64822 -0.63721 -0.61862 -0.59241 -0.57164 -0.56444 -0.55325 -0.54090 -0.52450 -0.51922 -0.50370 -0.49911 -0.49350 -0.48904 -0.48350 -0.47814 -0.47761 -0.47627 -0.47222 -0.46786 -0.44672 -0.44068 -0.43616 -0.42899 -0.42409 -0.42126 -0.41768 -0.40652 -0.40311 -0.39572 -0.38941 -0.37825 -0.37452 -0.37135 -0.36811 -0.36509 -0.36346 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3.23984 3.25093 3.25500 3.26574 3.30003 3.32102 3.34151 3.35475 3.36781 3.37409 3.38542 3.40879 3.44527 3.46207 3.47642 3.52678 3.55692 3.56907 3.58451 3.61145 3.66241 3.68086 3.72554 3.78331 3.78810 3.79231 3.79769 3.80086 3.80504 3.81325 3.82390 3.84385 3.86039 3.88888 3.90505 3.95176 3.98738 3.99264 3.99750 4.01466 4.03462 4.04826 4.07117 4.07800 4.08219 4.12720 4.13958 4.15430 4.19397 4.23781 4.29489 4.30189 4.30387 4.44410 4.46464 4.61274 4.70525 4.84798 4.91002 5.00824 5.03150 5.04189 5.15298 5.17606 5.22539 5.24465 5.26290 5.35707 5.38508 5.42998 5.45983 5.46491 5.63355 5.73047 5.74464 5.83234 5.90513 5.97853 23.58454 23.73573 23.85636 23.89869 23.90559 23.91706 23.91998 23.93034 23.93896 23.94446 23.95695 23.97215 23.99212 24.06020 24.07542 24.10433 24.17614 35.56883 35.64804 35.72307 49.92331 49.92756 49.93838 49.97888 50.00299 50.02741 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 -0.024332 0.127906 -0.159542 0.069994 -0.209052 -0.210759 -0.283563 -0.275237 -0.007965 0.751927 0.319030 -0.278555 -0.483133 -0.254290 0.235499 -0.365688 -0.311409 -0.721421 -0.267157 0.150156 0.185998 -0.356226 -0.286604 -0.257043 -0.259682 -0.238267 0.168953 0.167304 0.173579 0.178582 0.196981 0.191186 0.168820 0.192933 0.195668 0.191043 0.173997 0.162365 0.165937 0.180949 0.178383 0.182013 0.176519 0.180588 0.183619 -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 -0.024332 0.127906 -0.159542 0.069994 -0.209052 -0.210759 -0.283563 -0.275237 -0.007965 0.751927 0.319030 -0.278555 -0.314180 -0.254290 0.402802 -0.192109 -0.311409 -0.154672 -0.267157 0.150156 0.185998 -0.187406 0.293040 0.245256 0.281663 0.302458 -0.00000 1.05850175e+00 1.00631829e-01 1.73550534e+00 3.73370302e+02 6.71716840e+00 3.45540285e+02 3.79374679e+01 4.00907582e+00 2.95542920e+02 -4.4173 -0.0010 -0.0002 0.0005 1.6239 8.2237 20.0321 30.7940 31.1843 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 19.9799 30.7371 31.1654 36.4206 55.4810 66.9286 88.4959 89.7148 98.3892 108.4210 120.7445 135.3970 145.3202 166.4480 170.9757 176.9482 184.3673 194.8647 200.5379 208.5320 224.8850 229.0558 240.2215 255.5606 261.3070 299.9166 308.1605 332.7093 342.1769 357.0849 383.8579 408.6005 426.3565 454.2321 472.6951 509.4152 545.4990 577.2980 596.6414 626.7886 635.4428 668.0572 686.0714 699.7351 708.1373 727.3910 735.4236 773.7471 782.7542 789.3187 828.6393 830.8379 843.3938 888.1273 922.2981 928.1594 948.5562 972.0798 1002.1108 1004.1647 1005.1410 1031.8329 1041.4386 1059.2125 1076.4183 1081.2429 1091.6228 1131.1384 1158.1283 1167.8602 1170.2886 1173.4140 1174.4361 1183.3650 1201.8409 1212.3884 1213.0784 1214.8990 1221.1400 1253.4743 1282.3033 1314.7169 1325.8058 1340.7327 1370.3116 1394.0704 1408.3034 1432.0688 1461.3873 1463.9836 1465.9870 1470.1027 1471.7328 1475.6270 1477.7184 1478.2427 1481.7921 1482.4436 1482.6758 1490.9432 1491.8219 1496.9367 1500.8584 1503.6329 1583.0603 1606.3514 1617.4041 1637.5060 1668.3828 1726.6740 3021.0379 3034.2806 3047.7236 3048.8165 3052.0065 3087.2546 3092.4964 3127.0488 3127.4354 3131.0518 3134.4457 3139.4530 3153.1938 3156.4058 3161.8019 3180.5792 3193.4172 3204.1506 3232.1079 5.4255 3.8792 4.0422 4.8872 3.2101 4.7194 3.2764 3.2112 3.3107 3.1289 2.4177 2.6194 1.4202 3.6586 1.6201 1.4916 2.6551 1.5114 1.9212 2.3594 3.6091 3.2840 3.0909 3.9993 4.3866 4.2233 5.1323 4.2043 5.8133 5.2127 5.1489 5.5278 4.7155 7.3610 5.0698 6.9708 4.1562 4.0949 5.4706 6.4083 5.4025 5.9997 5.0017 3.0586 11.9745 4.7744 3.7874 3.9466 3.4938 2.4418 2.6301 3.1262 4.9938 6.0498 6.7158 1.5967 4.5719 7.4595 8.5558 2.0521 2.7864 2.0169 1.6377 5.5721 4.6543 2.2973 3.4919 2.5543 1.9848 1.2809 1.2656 1.2687 1.2607 1.9921 1.3977 1.5404 1.6393 1.6639 1.7550 2.5077 4.5835 7.7964 8.4589 4.0845 7.3383 1.2022 3.0614 2.1104 1.4590 1.1735 1.0893 1.1755 1.0458 1.0581 1.6874 1.0631 1.0754 1.0641 1.0611 1.0503 1.0663 1.6602 1.7711 2.0294 9.6350 7.1077 8.4227 6.5804 10.4421 11.6570 1.0303 1.0385 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 0.0022 0.0023 0.0038 0.0058 0.0125 0.0151 0.0152 0.0189 0.0217 0.0208 0.0283 0.0177 0.0597 0.0279 0.0275 0.0532 0.0338 0.0455 0.0605 0.1075 0.1015 0.1051 0.1539 0.1765 0.2238 0.2872 0.2742 0.4010 0.3916 0.4470 0.5438 0.5050 0.8948 0.6674 1.0658 0.7287 0.8041 1.1474 1.4833 1.2853 1.5776 1.3871 0.8824 3.5379 1.4883 1.2069 1.3921 1.2612 0.8963 1.0640 1.2714 2.0929 2.8115 3.3658 0.8104 2.4237 4.1530 5.0622 1.2192 1.6586 1.2652 1.0465 3.6833 3.1773 1.5824 2.4516 1.9256 1.5685 1.0293 1.0213 1.0293 1.0245 1.6436 1.1895 1.3340 1.4213 1.4470 1.5419 2.3215 4.4405 7.9398 8.7603 4.3258 8.1187 1.3766 3.5773 2.5501 1.8359 1.4818 1.3793 1.4968 1.3346 1.3575 2.1710 1.3688 1.3913 1.3778 1.3743 1.3756 1.3982 2.1919 2.3506 2.7034 14.2264 10.8060 12.9820 10.3961 17.1250 20.4766 5.5405 5.6336 5.6338 5.6405 5.6518 6.1735 6.2448 6.3873 6.3867 6.3778 6.4056 6.3954 6.4831 6.5032 6.5181 6.4852 6.5670 6.6346 6.7386 0.4103 0.8552 0.2285 0.7839 2.4415 4.4411 3.1780 4.2498 18.1520 2.7727 0.7272 0.5385 1.2281 4.9920 0.3434 1.0636 2.9156 0.7978 4.9223 3.0271 1.0676 4.9082 14.9549 4.6017 1.8101 8.5849 4.9402 5.3891 4.7508 20.5481 2.9193 5.6347 37.8514 19.1082 2.3601 0.8960 5.8714 5.4694 12.7300 7.4396 6.4068 12.4378 16.5282 10.2575 0.0554 34.6047 40.8723 3.1974 17.8107 27.8615 123.2238 34.2143 34.3517 100.6990 39.0488 7.1033 24.0221 25.2270 69.0409 4.5574 23.4131 46.8909 2.4704 313.6007 107.1166 192.3971 117.3764 88.9060 65.1776 2.6829 0.8702 1.3712 5.1354 503.0242 46.7602 22.3379 186.7726 245.3635 220.1634 527.1256 434.7977 99.0179 127.6684 214.6566 814.4030 14.9990 1.4077 247.9496 10.9054 8.2068 5.8391 36.8973 15.5712 12.9426 73.6397 11.7998 8.0533 22.6795 26.3750 36.5593 20.6039 84.6100 31.4435 33.8774 644.1275 86.3037 1113.3510 69.5754 31.9294 637.5694 89.5655 5.7722 45.0324 33.7817 40.1573 9.8592 45.9643 25.5869 20.9056 21.6620 18.8510 13.2420 21.1398 14.4663 12.9849 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Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyriminobac_methyl_Z CONF5 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 2466.4113066703 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 -0.0489657436 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.907778 0.000000 2.948373 2.251028 0.000000 6.532931 3.792379 4.539490 0.000000 4.554111 6.291945 5.327954 9.736501 0.000000 4.610820 3.900305 4.903853 7.606322 4.676666 0.000000 5.191468 2.999585 3.494994 1.398869 8.673119 6.780915 0.000000 2.244072 4.716040 3.649029 7.962581 2.310254 4.064235 6.761874 0.000000 2.303930 3.160663 3.360426 6.703283 4.053287 2.309089 5.577020 2.382053 0.000000 3.710137 2.952197 3.535077 3.596336 7.796799 5.728946 2.339279 5.644081 4.210957 0.000000 2.445760 2.348362 2.399691 4.239684 6.413709 4.845467 2.901956 4.266367 3.051390 1.407508 0.000000 1.393220 3.450929 3.039193 5.600465 5.826984 4.861496 4.230658 3.543593 2.707201 2.416734 1.401143 0.000000 4.162620 4.256532 4.747375 4.630580 8.521154 6.464228 3.481804 6.281075 4.880432 1.399760 2.425995 2.772308 0.000000 4.962482 2.965284 3.927376 2.226341 8.705683 6.342532 1.282884 6.694260 5.186928 1.486112 2.521319 3.790547 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8.066186 9.428028 7.332388 11.452024 5.063946 3.249032 5.571491 4.356195 7.854486 11.173840 1.088685 7.959511 11.053273 7.785135 10.168808 11.570196 12.349489 11.519310 4.502397 8.226615 6.882651 8.621035 12.105084 10.343376 11.311806 1.788872 1.788551 0.000000 4.620176 4.048479 5.428530 7.247244 6.196739 2.095613 6.374703 4.969428 2.698909 4.852596 4.377604 4.355790 5.231631 5.576428 4.789310 5.206984 4.549121 5.792655 3.957841 4.953821 2.722516 4.021833 4.774754 8.272528 7.296358 1.091510 5.916431 5.176608 5.866183 5.340084 6.871919 5.679046 4.524953 5.823526 4.708777 4.671321 8.977139 7.978487 8.857831 7.506387 7.289898 8.163989 0.000000 5.900855 4.240974 5.952946 7.415656 6.697055 2.020540 6.817676 5.897468 3.737819 5.826679 5.395312 5.698210 6.455495 6.167199 6.349166 6.699219 5.138267 6.203333 5.053516 5.575193 3.247893 4.362408 4.479865 8.363089 7.963493 1.088616 7.047618 6.841847 7.430133 5.908007 7.270402 5.769741 4.523239 5.552841 4.414114 4.023492 8.911698 7.983869 9.121471 8.154341 8.174338 8.716679 1.787798 0.000000 4.518325 2.519269 4.291459 5.825171 6.185259 2.097582 5.104451 4.919308 2.642326 4.159578 3.671136 4.169456 4.969566 4.519979 4.986323 5.337231 3.382482 4.810736 3.887032 4.930297 2.700251 4.012420 3.082342 6.752576 7.269334 1.090109 5.646514 5.643344 6.205906 4.667132 5.898103 4.494266 4.532750 4.132699 3.196993 2.897014 7.402356 6.385079 7.439257 7.254244 7.469458 8.146636 1.786404 1.790605 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:-1.1865,1.5662,-.9994;.9712,-1.3336,.4858;.1499,-.9963,-1.5827;4.5721,-1.5035,-.6918;-5.1294,-.7114,-.9229;-2.2055,-.9635,2.7183;3.5424,-.5714,-.8579;-3.1393,.461,-.9718;-1.6691,.3539,.8994;2.3588,1.2342,.0428;1.0646,.855,-.3603;.0892,1.8488,-.5158;2.6331,2.581,.3077;3.4596,.2399,.1325;.3685,3.1835,-.2613;1.6464,3.5479,.1535;.6932,-.5787,-.5809;4.381,.2152,1.3172;-2.0301,.7515,-.308;-3.9788,-.3611,-.3335;-2.5177,-.4858,1.5066;-3.7157,-.8907,.9296;.6037,-2.7291,.4003;4.6365,-2.3528,-1.845;-5.4136,-.1965,-2.2428;-.9638,-.5361,3.3254;3.6317,2.8725,.6107;-.4197,3.9159,-.3854;1.8715,4.5895,.3504;4.1383,1.0019,2.0298;5.4224,.3188,.9999;4.2936,-.7531,1.8203;-4.3966,-1.5681,1.4234;1.1412,-3.2115,-.4178;-.4727,-2.8264,.2479;.8951,-3.1628,1.3545;5.4431,-3.0585,-1.6419;3.6948,-2.8919,-1.9827;4.8681,-1.7716,-2.7424;-4.6538,-.5222,-2.9552;-5.4681,.8933,-2.2288;-6.3823,-.6191,-2.5044;-.9745,.5412,3.5006;-.9193,-1.0702,4.2729;-.1143,-.8019,2.6962; 0.3396453 0.1329448 0.1252562 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 -1275.21081041591 -1275.21081042 1 1.270210765544e+03 -7.914764751949e+03 2.902971917040e+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. PT1202.800S 2022-06-27T23:34:49.000 -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 -10.25833 -10.22686 -10.22040 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19067 -10.18827 -10.18773 -10.17875 -10.17091 -1.12396 -1.11659 -1.09570 -1.09435 -1.09304 -1.03335 -0.98729 -0.90622 -0.90335 -0.87054 -0.80827 -0.79013 -0.77539 -0.74191 -0.73694 -0.72746 -0.70092 -0.68750 -0.68459 -0.64822 -0.63721 -0.61862 -0.59241 -0.57164 -0.56444 -0.55325 -0.54090 -0.52450 -0.51922 -0.50370 -0.49911 -0.49350 -0.48904 -0.48350 -0.47814 -0.47761 -0.47627 -0.47222 -0.46786 -0.44672 -0.44068 -0.43616 -0.42899 -0.42409 -0.42126 -0.41768 -0.40652 -0.40311 -0.39572 -0.38941 -0.37825 -0.37452 -0.37135 -0.36811 -0.36509 -0.36346 -0.35998 -0.35612 -0.33695 -0.32559 -0.31701 -0.30037 -0.28958 -0.28898 -0.28546 -0.28246 -0.26583 -0.24756 -0.24357 -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 0.03773 0.03953 0.04070 0.04691 0.05269 0.05407 0.05557 0.05855 0.06277 0.06481 0.06717 0.07170 0.07556 0.07984 0.08460 0.08862 0.09179 0.09424 0.09680 0.10091 0.10686 0.10830 0.11160 0.11417 0.11766 0.11890 0.12356 0.12628 0.12967 0.13434 0.13584 0.13827 0.14095 0.14455 0.14730 0.15040 0.15322 0.15391 0.15736 0.15958 0.16128 0.16373 0.16788 0.17194 0.17375 0.17507 0.17706 0.18092 0.18347 0.18575 0.19169 0.19490 0.19723 0.20039 0.20125 0.20348 0.20753 0.20990 0.21174 0.21355 0.21780 0.21922 0.21998 0.22175 0.22463 0.23087 0.23118 0.23503 0.23932 0.24279 0.24547 0.24745 0.24990 0.25362 0.25813 0.26108 0.26337 0.26550 0.26815 0.27016 0.27039 0.27228 0.27466 0.27807 0.28248 0.28390 0.28964 0.29239 0.29748 0.30020 0.30137 0.30450 0.30554 0.31006 0.31269 0.31651 0.31893 0.32091 0.32472 0.32641 0.33007 0.33492 0.33748 0.33806 0.34365 0.34770 0.35258 0.35309 0.35787 0.35942 0.36318 0.36667 0.36859 0.37525 0.37723 0.38546 0.38692 0.39319 0.39695 0.39943 0.40841 0.41214 0.41437 0.42022 0.43509 0.43619 0.44438 0.44522 0.44803 0.45155 0.45460 0.45668 0.45880 0.46834 0.47183 0.47952 0.48454 0.49054 0.49479 0.49618 0.50366 0.51231 0.51419 0.52447 0.53108 0.53840 0.54485 0.55024 0.55523 0.55797 0.56714 0.57012 0.57397 0.58091 0.58579 0.59254 0.59930 0.60394 0.61297 0.61480 0.61629 0.62359 0.62468 0.63066 0.63976 0.64483 0.64664 0.65255 0.65496 0.66193 0.66707 0.67295 0.67859 0.68194 0.68400 0.69133 0.69359 0.69591 0.70512 0.71509 0.71981 0.72193 0.72636 0.72955 0.73348 0.73892 0.74431 0.74810 0.75300 0.75616 0.75971 0.76547 0.76740 0.77685 0.78075 0.79109 0.80060 0.80610 0.80858 0.81696 0.82587 0.83277 0.83958 0.84265 0.84894 0.85668 0.86728 0.87862 0.89080 0.90511 0.91639 0.91786 0.93687 0.93834 0.94653 0.95198 0.95948 0.96084 0.96849 0.98070 0.99024 0.99209 1.00455 1.00688 1.01160 1.01726 1.02324 1.03227 1.04336 1.05331 1.05655 1.06043 1.06322 1.07498 1.07978 1.08238 1.09227 1.09426 1.10123 1.10218 1.11104 1.11777 1.12740 1.13326 1.14804 1.15343 1.16691 1.18031 1.18630 1.19086 1.19848 1.21392 1.22139 1.22835 1.24379 1.24907 1.25860 1.27263 1.28641 1.29031 1.29523 1.30061 1.31049 1.32787 1.33252 1.33596 1.34372 1.35206 1.35594 1.36032 1.36971 1.38037 1.38581 1.39937 1.41185 1.41455 1.43118 1.43932 1.45278 1.45445 1.46108 1.47211 1.47881 1.48477 1.48579 1.49534 1.50752 1.51606 1.53104 1.53150 1.54064 1.54723 1.55004 1.55728 1.56412 1.56835 1.57686 1.58220 1.58312 1.59267 1.59764 1.60050 1.60884 1.61109 1.61806 1.62396 1.63204 1.64014 1.64444 1.65380 1.66060 1.67290 1.67905 1.68472 1.68774 1.69852 1.70519 1.71008 1.71128 1.71780 1.72634 1.73815 1.74236 1.75337 1.75932 1.76253 1.77188 1.77727 1.79016 1.79410 1.80808 1.80993 1.81686 1.83326 1.83995 1.84280 1.85479 1.86220 1.87705 1.88696 1.89922 1.91700 1.91944 1.93645 1.93859 1.94368 1.95501 1.96512 1.97360 1.98226 1.98585 1.99770 1.99953 2.00606 2.01096 2.02306 2.04163 2.04221 2.05590 2.06684 2.08198 2.09643 2.10138 2.10919 2.11656 2.12602 2.13114 2.13318 2.14761 2.15211 2.16496 2.17897 2.19404 2.20245 2.20744 2.22512 2.23007 2.27404 2.28203 2.29152 2.31179 2.32758 2.33924 2.36217 2.36689 2.37877 2.40193 2.41486 2.43092 2.43567 2.43799 2.44849 2.45351 2.46929 2.48181 2.48789 2.49757 2.50349 2.51637 2.52248 2.53346 2.53453 2.53930 2.54639 2.54797 2.55414 2.56459 2.57319 2.59102 2.60367 2.60714 2.61853 2.62921 2.64483 2.64888 2.66711 2.67489 2.68263 2.68914 2.70034 2.71578 2.72163 2.73354 2.74381 2.75035 2.76000 2.76196 2.76970 2.77874 2.78268 2.79267 2.79639 2.81346 2.81767 2.82639 2.83218 2.84652 2.85022 2.85175 2.86199 2.86624 2.87061 2.88735 2.89022 2.90031 2.90252 2.92425 2.96873 2.97488 2.99599 3.00295 3.01878 3.02243 3.03434 3.04336 3.04525 3.05272 3.06799 3.08000 3.09783 3.10674 3.11610 3.13182 3.13735 3.14432 3.15170 3.17479 3.18972 3.20767 3.22663 3.22904 3.23984 3.25093 3.25500 3.26574 3.30003 3.32102 3.34151 3.35475 3.36781 3.37409 3.38542 3.40879 3.44527 3.46207 3.47642 3.52678 3.55692 3.56907 3.58451 3.61145 3.66241 3.68087 3.72554 3.78331 3.78810 3.79231 3.79769 3.80086 3.80504 3.81325 3.82390 3.84385 3.86039 3.88888 3.90505 3.95176 3.98738 3.99264 3.99750 4.01466 4.03462 4.04826 4.07117 4.07800 4.08219 4.12720 4.13958 4.15430 4.19397 4.23781 4.29489 4.30189 4.30387 4.44410 4.46464 4.61274 4.70525 4.84798 4.91002 5.00824 5.03150 5.04189 5.15298 5.17606 5.22539 5.24465 5.26290 5.35707 5.38508 5.42998 5.45983 5.46491 5.63355 5.73047 5.74464 5.83234 5.90513 5.97853 23.58454 23.73573 23.85636 23.89869 23.90559 23.91706 23.91998 23.93034 23.93896 23.94446 23.95695 23.97215 23.99212 24.06020 24.07542 24.10433 24.17614 35.56883 35.64804 35.72307 49.92331 49.92756 49.93838 49.97888 50.00299 50.02741 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 -0.024333 0.127906 -0.159543 0.069994 -0.209052 -0.210759 -0.283563 -0.275237 -0.007965 0.751927 0.319031 -0.278555 -0.483134 -0.254290 0.235499 -0.365688 -0.311408 -0.721421 -0.267157 0.150155 0.185998 -0.356226 -0.286604 -0.257043 -0.259682 -0.238267 0.168953 0.167304 0.173579 0.178582 0.196981 0.191186 0.168820 0.192933 0.195668 0.191043 0.173997 0.162365 0.165937 0.180949 0.178383 0.182013 0.176519 0.180588 0.183619 -0.00000 2.6904 0.2558 4.4112 5.1733 -133.5267 -129.6085 -148.4337 0.3688 9.0290 3.3376 3.6629 7.5812 -11.2441 0.3688 9.0290 3.3376 -6.7301 -3.1670 23.8578 45.7654 -2.7687 -54.8747 -6.1440 -23.3581 3.2331 17.8388 -7597.5117 -2077.4538 -1669.9747 -92.9098 288.1878 -56.6549 33.9125 64.0171 4.2881 -1631.2346 -1461.1435 -711.2363 125.7159 -32.1176 -51.0636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2022-06-27T00:00:00.000 0 Wavefunction pyriminobac_methyl_Z CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2108104 RMSD=4.129e-09 Dipole=-0.2339938,0.0142753,2.0217747 Quadrupole=-4.4657407,5.553284,-1.0875433,-0.0428226,-8.7756785,-1.6832017 PG=C01 [X(C17H19N3O6)] 0 0.4450793621 -1.6644419695 -1.3364753983 0 -0.5454728317 1.4629003592 0.7870282601 0 -0.7144512858 1.0451112407 -1.4184256408 0 -4.2631689831 2.0751319831 1.218358446 0 4.2832164205 0.1202062892 -3.0168520524 0 3.2116032133 0.6948512474 1.4989686663 0 -3.5111771938 1.0268803628 0.6775164314 0 2.3391038971 -0.8030558505 -2.1770385353 0 1.8149976237 -0.5340010352 0.1310118847 0 -2.2703021499 -0.9152638689 1.0781776735 0 -1.2322194394 -0.6918262435 0.1543053727 0 -0.5316080472 -1.794775201 -0.3515094073 0 -2.5575462194 -2.221157646 1.4922542939 0 -3.1114185051 0.2038725398 1.5767621504 0 -0.8263421355 -3.0880168016 0.0545961937 0 -1.8432613052 -3.2987818321 0.981670231 0 -0.8291280762 0.6882337585 -0.2639610264 0 -3.4395882546 0.3302724394 3.0360891266 0 1.5872200452 -0.9628428956 -1.0980080184 0 3.4559762999 -0.0933082902 -1.9853105331 0 2.9290104008 0.1924093948 0.2900362355 0 3.810303416 0.4543185913 -0.7525871411 0 -0.0933527714 2.8044892959 0.4945917676 0 -4.7106317327 2.934908863 0.1620904734 0 3.9257608601 -0.4148593898 -4.3106344417 0 2.3011309992 0.4155954694 2.5880716583 0 -3.361881282 -2.3924331585 2.1977553201 0 -0.2515495968 -3.9092050246 -0.3557602652 0 -2.0803990411 -4.3071650117 1.3001313527 0 -3.0100068421 -0.4854929256 3.6153433315 0 -4.5221906729 0.3555393852 3.1886053719 0 -3.040121809 1.2770281926 3.4134823053 0 4.7073524328 1.0408083953 -0.6191678438 0 -0.8670338292 3.3545405739 -0.0436641291 0 0.8223884415 2.7723264306 -0.0983231968 0 0.0946138874 3.2626675258 1.46323358 0 -5.2716564927 3.7311716493 0.6529781221 0 -3.8601316875 3.3575233689 -0.3805884307 0 -5.3621734051 2.3929605039 -0.5296342962 0 2.9787921789 0.0055917195 -4.6531559482 0 3.8578409081 -1.5033858932 -4.2730796265 0 4.735230764 -0.1102527484 -4.9718524379 0 2.2630839178 -0.6564656173 2.7896455168 0 2.7199125296 0.9437823807 3.442896139 0 1.301632163 0.7868838082 2.3611702398 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:.4451,-1.6644,-1.3365;-.5455,1.4629,.787;-.7145,1.0451,-1.4184;-4.2632,2.0751,1.2184;4.2832,.1202,-3.0169;3.2116,.6949,1.499;-3.5112,1.0269,.6775;2.3391,-.8031,-2.177;1.815,-.534,.131;-2.2703,-.9153,1.0782;-1.2322,-.6918,.1543;-.5316,-1.7948,-.3515;-2.5575,-2.2212,1.4923;-3.1114,.2039,1.5768;-.8263,-3.088,.0546;-1.8433,-3.2988,.9817;-.8291,.6882,-.264;-3.4396,.3303,3.0361;1.5872,-.9628,-1.098;3.456,-.0933,-1.9853;2.929,.1924,.29;3.8103,.4543,-.7526;-.0934,2.8045,.4946;-4.7106,2.9349,.1621;3.9258,-.4149,-4.3106;2.3011,.4156,2.5881;-3.3619,-2.3924,2.1978;-.2515,-3.9092,-.3558;-2.0804,-4.3072,1.3001;-3.01,-.4855,3.6153;-4.5222,.3555,3.1886;-3.0401,1.277,3.4135;4.7074,1.0408,-.6192;-.867,3.3545,-.0437;.8224,2.7723,-.0983;.0946,3.2627,1.4632;-5.2717,3.7312,.653;-3.8601,3.3575,-.3806;-5.3622,2.393,-.5296;2.9788,.0056,-4.6532;3.8578,-1.5034,-4.2731;4.7352,-.1103,-4.9719;2.2631,-.6565,2.7896;2.7199,.9438,3.4429;1.3016,.7869,2.3612; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyriminobac_methyl_Z CONF5 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 2466.4113066703 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 -0.0489657436 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.907778 0.000000 2.948373 2.251028 0.000000 6.532931 3.792379 4.539490 0.000000 4.554111 6.291945 5.327954 9.736501 0.000000 4.610820 3.900305 4.903853 7.606322 4.676666 0.000000 5.191468 2.999585 3.494994 1.398869 8.673119 6.780915 0.000000 2.244072 4.716040 3.649029 7.962581 2.310254 4.064235 6.761874 0.000000 2.303930 3.160663 3.360426 6.703283 4.053287 2.309089 5.577020 2.382053 0.000000 3.710137 2.952197 3.535077 3.596336 7.796799 5.728946 2.339279 5.644081 4.210957 0.000000 2.445760 2.348362 2.399691 4.239684 6.413709 4.845467 2.901956 4.266367 3.051390 1.407508 0.000000 1.393220 3.450929 3.039193 5.600465 5.826984 4.861496 4.230658 3.543593 2.707201 2.416734 1.401143 0.000000 4.162620 4.256532 4.747375 4.630580 8.521154 6.464228 3.481804 6.281075 4.880432 1.399760 2.425995 2.772308 0.000000 4.962482 2.965284 3.927376 2.226341 8.705683 6.342532 1.282884 6.694260 5.186928 1.486112 2.521319 3.790547 2.488913 0.000000 2.361812 4.618029 4.389198 6.310644 6.770087 5.718506 4.952651 4.496809 3.674985 2.802427 2.432367 1.387178 2.411508 4.286619 0.000000 3.644361 4.939206 5.089605 5.898383 8.075357 6.462844 4.646053 5.805021 4.663742 2.423393 2.802521 2.399966 1.390026 3.772392 1.392125 0.000000 2.882529 1.336094 1.213796 3.989160 5.834135 4.408568 2.862595 3.990176 2.939602 2.539591 1.497329 2.502302 3.812647 2.971821 3.789664 4.298413 0.000000 6.179713 3.836277 5.270680 2.650842 9.814476 6.836227 2.460336 7.864758 6.066063 2.598463 3.771186 4.944492 3.109858 1.501102 5.234793 4.465303 4.222910 0.000000 1.361467 3.739782 3.071195 6.987267 3.481861 3.482938 5.753707 1.324828 1.321468 4.429280 3.096930 2.395580 5.046970 5.531078 3.416159 4.642184 3.043095 6.635639 0.000000 3.457593 5.110699 4.360026 8.634282 1.339400 3.580658 7.542327 1.337126 2.714008 6.546055 5.188001 4.633047 7.265236 7.477122 5.609612 6.867311 4.683585 8.540649 2.244025 0.000000 3.501907 3.732718 4.113485 7.492254 3.574157 1.339337 6.505574 2.724958 1.339397 5.374101 4.256305 4.041827 6.113341 6.175968 4.991924 5.953264 3.830974 6.936776 2.249817 2.352983 0.000000 4.019304 4.728683 4.611484 8.467149 2.337129 2.342179 7.481785 2.403015 2.395573 6.496247 5.250061 4.906270 7.262713 7.307450 5.890515 7.004014 4.670952 8.181099 2.658902 1.394650 1.390085 0.000000 4.859430 1.445611 2.672229 4.294551 6.220126 4.047478 3.856796 5.105765 3.862578 4.349281 3.692836 4.696934 5.685482 4.128319 5.954200 6.367837 2.365440 4.876295 4.421933 5.210075 3.999935 4.724118 0.000000 7.069730 4.461603 4.694553 1.433576 9.945729 8.340678 2.311910 8.315208 7.390409 4.649543 5.025199 6.332293 5.743704 3.466603 7.167628 6.910313 4.505013 4.081611 7.512873 8.970781 8.117993 8.921676 4.631072 0.000000 4.745758 7.035913 5.659325 10.189622 1.444971 5.957597 9.070188 2.687082 4.919120 8.226840 6.827676 6.119393 8.886479 9.195986 6.984518 8.343088 6.340453 10.429666 4.011238 2.393997 4.746415 3.664492 7.043272 10.286569 0.000000 4.813892 3.527571 5.053914 6.907982 5.952402 1.446751 6.148725 4.918621 2.678657 4.994894 4.431046 4.642336 5.635604 5.510287 5.336186 5.792505 4.243459 5.758807 3.999618 4.744310 2.392700 3.665938 3.977817 7.835633 7.135911 0.000000 5.245351 4.978544 5.648218 4.661617 9.589213 7.295912 3.745013 7.359767 5.875821 2.151053 3.406349 3.855696 1.083523 2.681262 3.392039 2.146285 4.686725 2.849907 6.115504 8.322692 7.063719 8.261280 6.371189 5.860344 9.968935 6.333015 0.000000 2.546773 5.500170 5.088102 7.374499 6.624324 6.052337 6.004812 4.435843 3.987426 3.885257 3.401971 2.132900 3.403275 5.369441 1.083111 2.166768 4.634487 6.296142 3.551486 5.564373 5.230321 5.974651 6.769181 8.184954 6.730632 5.821188 4.300605 0.000000 4.507075 5.992740 6.156560 6.745731 8.873194 7.284572 5.557591 6.625821 5.547767 3.404456 3.886258 3.382126 2.148490 4.635621 2.147170 1.083738 5.382014 5.134858 5.512440 7.694295 6.808865 7.847659 7.427844 7.788510 9.094212 6.569708 2.472675 2.499008 0.000000 6.152077 4.227237 5.740310 3.724614 9.876436 6.676877 3.342046 7.890850 5.951772 2.677513 3.896394 4.857222 2.779345 2.154373 4.921427 4.026428 4.602485 1.088829 6.601366 8.563298 6.840259 8.153447 5.391655 5.149391 10.532378 5.484107 2.402039 5.924572 4.563941 0.000000 7.016442 4.775783 6.016571 2.627920 10.774891 7.923482 2.788981 8.786913 7.092257 3.337641 4.596505 5.751610 3.657431 2.147398 5.944694 5.039969 5.066519 1.093585 7.578792 9.519560 7.996794 9.218092 5.733208 3.981011 11.322544 6.849961 3.143160 6.999211 5.591913 1.782173 0.000000 6.584905 3.627131 5.367482 2.636548 9.814210 6.564172 2.787468 8.032231 6.134054 3.294300 4.215108 5.468435 4.020112 2.128447 5.936039 5.318291 4.331139 1.094690 6.839800 8.557107 6.823698 8.059858 4.420012 4.013816 10.537931 5.472874 3.878978 6.991448 6.047358 1.774299 1.759613 0.000000 5.099008 5.454147 5.480400 9.215019 2.603131 2.616000 8.320205 3.381626 3.377649 7.442773 6.235286 5.963127 8.238767 8.164297 6.937069 8.019056 5.559055 8.957589 3.738868 2.172213 2.170008 1.080031 5.234291 9.638278 4.044352 4.057977 9.210577 7.011614 8.852011 8.934110 10.007657 8.737358 0.000000 5.346325 2.090874 2.691972 3.842307 6.769479 5.107734 3.595775 5.667117 4.727003 4.632377 4.067633 5.169403 6.025387 4.194014 6.443435 6.802281 2.675661 5.024850 5.076889 5.860552 4.951806 5.548995 1.091264 3.871908 7.442197 5.059713 6.654016 7.296453 7.872723 5.720710 5.727281 4.581510 6.062866 0.000000 4.621720 2.090332 2.662296 5.299304 5.246797 3.546208 4.735853 4.405093 3.459721 4.954514 4.035541 4.770307 6.236087 4.987755 6.089772 6.717919 2.664279 5.826887 3.941551 4.325317 3.353304 3.837819 1.091405 5.541531 6.126389 3.867503 7.032413 6.772184 7.778242 6.252356 6.723785 5.430256 4.285135 1.787766 0.000000 5.677817 2.026358 3.725064 4.523326 6.891344 4.038636 4.314838 5.900799 4.375983 4.816244 4.371705 5.409545 6.091563 4.432579 6.569902 6.858563 3.234843 4.854215 5.161663 5.869735 4.340124 5.157813 1.087900 4.989067 7.844708 3.773566 6.668361 7.407046 7.877795 5.321556 5.722166 4.191993 5.527243 1.789957 1.791243 0.000000 8.108739 5.244029 5.680999 2.019695 10.853678 9.049897 3.226931 9.300101 8.287630 5.547818 6.010710 7.349363 6.595529 4.238142 8.162121 7.828293 5.462262 4.538921 8.493757 9.887304 8.938988 9.756812 5.262951 1.090758 11.243643 8.490273 6.597887 9.197520 8.672819 5.627693 4.287890 4.315432 10.413310 4.475250 6.214597 5.447281 0.000000 6.683465 3.992479 4.039760 2.088923 9.151187 7.786655 2.583264 7.679074 6.900202 4.786676 4.856878 6.134011 6.027101 3.786464 7.137104 7.087307 4.040506 4.584189 6.989556 8.246745 7.520647 8.209906 3.906458 1.093825 9.502434 7.445068 6.321243 8.113435 8.046099 5.608828 4.710560 4.404072 8.878394 3.012003 4.727380 4.364480 1.788931 0.000000 7.130056 5.079293 4.920159 2.089092 10.216908 8.972650 2.597994 8.499302 7.779161 4.805109 5.200019 6.395563 5.765766 3.780861 7.138361 6.860227 4.850276 4.545921 7.738122 9.276869 8.617309 9.377759 5.383202 1.093937 10.413719 8.506250 5.860018 8.115787 7.681782 5.567676 4.322264 4.710138 10.160299 4.622454 6.211180 5.874048 1.788176 1.791292 0.000000 4.495451 6.643779 5.018379 9.550062 2.095746 6.194991 8.460426 2.682214 4.953165 7.826184 6.428895 5.836814 8.565951 8.714463 6.797970 8.119258 5.850751 10.021253 3.938707 2.711989 4.946972 4.013378 6.615981 9.533873 1.091261 7.284415 9.637928 6.650440 8.923952 10.221299 10.857275 10.144680 4.509174 6.874100 5.749035 7.505814 10.493089 8.732764 9.605970 0.000000 4.505166 7.334352 5.962361 10.436114 2.096450 6.210186 9.231093 2.681494 4.950650 8.156959 6.794783 5.893291 8.655141 9.257751 6.571256 7.958543 6.545526 10.489934 3.940683 2.717297 4.955853 4.028490 7.543236 10.620166 1.091290 7.292546 9.735836 6.166072 8.613045 10.508599 11.373534 10.695598 4.532733 7.988232 6.702558 8.353588 11.619568 9.917007 10.686607 1.787232 0.000000 5.834113 7.970279 6.607628 11.138484 2.019766 6.696354 10.060402 3.745982 5.894620 9.291308 7.888357 7.205885 9.971218 10.225113 8.066186 9.428028 7.332388 11.452024 5.063946 3.249032 5.571491 4.356195 7.854486 11.173840 1.088685 7.959511 11.053273 7.785135 10.168808 11.570196 12.349489 11.519310 4.502397 8.226615 6.882651 8.621035 12.105084 10.343376 11.311806 1.788872 1.788551 0.000000 4.620176 4.048479 5.428530 7.247244 6.196739 2.095613 6.374703 4.969428 2.698909 4.852596 4.377604 4.355790 5.231631 5.576428 4.789310 5.206984 4.549121 5.792655 3.957841 4.953821 2.722516 4.021833 4.774754 8.272528 7.296358 1.091510 5.916431 5.176608 5.866183 5.340084 6.871919 5.679046 4.524953 5.823526 4.708777 4.671321 8.977139 7.978487 8.857831 7.506387 7.289898 8.163989 0.000000 5.900855 4.240974 5.952946 7.415656 6.697055 2.020540 6.817676 5.897468 3.737819 5.826679 5.395312 5.698210 6.455495 6.167199 6.349166 6.699219 5.138267 6.203333 5.053516 5.575193 3.247893 4.362408 4.479865 8.363089 7.963493 1.088616 7.047618 6.841847 7.430133 5.908007 7.270402 5.769741 4.523239 5.552841 4.414114 4.023492 8.911698 7.983869 9.121471 8.154341 8.174338 8.716679 1.787798 0.000000 4.518325 2.519269 4.291459 5.825171 6.185259 2.097582 5.104451 4.919308 2.642326 4.159578 3.671136 4.169456 4.969566 4.519979 4.986323 5.337231 3.382482 4.810736 3.887032 4.930297 2.700251 4.012420 3.082342 6.752576 7.269334 1.090109 5.646514 5.643344 6.205906 4.667132 5.898103 4.494266 4.532750 4.132699 3.196993 2.897014 7.402356 6.385079 7.439257 7.254244 7.469458 8.146636 1.786404 1.790605 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:-1.1865,1.5662,-.9994;.9712,-1.3336,.4858;.1499,-.9963,-1.5827;4.5721,-1.5035,-.6918;-5.1294,-.7114,-.9229;-2.2055,-.9635,2.7183;3.5424,-.5714,-.8579;-3.1393,.461,-.9718;-1.6691,.3539,.8994;2.3588,1.2342,.0428;1.0646,.855,-.3603;.0892,1.8488,-.5158;2.6331,2.581,.3077;3.4596,.2399,.1325;.3685,3.1835,-.2613;1.6464,3.5479,.1535;.6932,-.5787,-.5809;4.381,.2152,1.3172;-2.0301,.7515,-.308;-3.9788,-.3611,-.3335;-2.5177,-.4858,1.5066;-3.7157,-.8907,.9296;.6037,-2.7291,.4003;4.6365,-2.3528,-1.845;-5.4136,-.1965,-2.2428;-.9638,-.5361,3.3254;3.6317,2.8725,.6107;-.4197,3.9159,-.3854;1.8715,4.5895,.3504;4.1383,1.0019,2.0298;5.4224,.3188,.9999;4.2936,-.7531,1.8203;-4.3966,-1.5681,1.4234;1.1412,-3.2115,-.4178;-.4727,-2.8264,.2479;.8951,-3.1628,1.3545;5.4431,-3.0585,-1.6419;3.6948,-2.8919,-1.9827;4.8681,-1.7716,-2.7424;-4.6538,-.5222,-2.9552;-5.4681,.8933,-2.2288;-6.3823,-.6191,-2.5044;-.9745,.5412,3.5006;-.9193,-1.0702,4.2729;-.1143,-.8019,2.6962; 0.3396453 0.1329448 0.1252562 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 -1275.21081041591 -1275.21081042 1 1.270210765544e+03 -7.914764751949e+03 2.902971917040e+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 4.4388 279.32 0.0931 0.000 93 96 0.12604 93 97 -0.10260 95 96 0.64400 95 97 0.18690 -1275.04768926 2 Singlet-A 4.6349 267.50 0.0915 0.000 94 96 0.68632 94 97 0.10884 3 Singlet-A 4.8454 255.88 0.0846 0.000 93 96 0.38574 94 97 0.24343 95 96 -0.25371 95 97 0.45706 4 Singlet-A 4.9546 250.24 0.1074 0.000 93 96 0.11996 94 96 -0.12124 94 97 0.53630 95 97 -0.39716 5 Singlet-A 5.1080 242.73 0.1664 0.000 88 96 -0.12187 92 97 0.13478 93 96 0.48944 94 97 -0.32398 95 97 -0.26310 6 Singlet-A 5.2734 235.11 0.0021 0.000 88 96 -0.10517 89 96 0.44201 89 97 -0.13935 90 96 -0.25945 91 96 -0.11995 92 96 -0.36337 93 97 0.11309 7 Singlet-A 5.3046 233.73 0.0497 0.000 88 96 -0.24342 88 97 -0.16062 89 96 -0.27250 90 96 0.22133 91 96 -0.19492 91 97 -0.10896 92 96 -0.23327 92 97 -0.12134 93 97 0.30398 95 98 0.11011 8 Singlet-A 5.3451 231.96 0.1775 0.000 91 98 0.15863 91 99 -0.10785 94 98 -0.32926 94 99 -0.19544 95 98 0.48496 95 99 0.16188 9 Singlet-A 5.4362 228.07 0.0312 0.000 88 96 0.21694 89 96 0.10605 90 96 0.11091 91 96 0.32116 91 97 0.12794 93 97 0.44090 95 99 0.20561 10 Singlet-A 5.4785 226.31 0.0553 0.000 90 96 0.10093 91 96 0.12702 93 98 0.11277 94 98 0.28268 94 99 0.17370 95 98 0.40142 95 99 -0.33904 PT53432S 2022-06-28T00:12:03.000 -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 -10.25833 -10.22686 -10.22040 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19067 -10.18827 -10.18773 -10.17875 -10.17091 -1.12396 -1.11659 -1.09570 -1.09435 -1.09304 -1.03335 -0.98729 -0.90622 -0.90335 -0.87054 -0.80827 -0.79013 -0.77539 -0.74191 -0.73694 -0.72746 -0.70092 -0.68750 -0.68459 -0.64822 -0.63721 -0.61862 -0.59241 -0.57164 -0.56444 -0.55325 -0.54090 -0.52450 -0.51922 -0.50370 -0.49911 -0.49350 -0.48904 -0.48350 -0.47814 -0.47761 -0.47627 -0.47222 -0.46786 -0.44672 -0.44068 -0.43616 -0.42899 -0.42409 -0.42126 -0.41768 -0.40652 -0.40311 -0.39572 -0.38941 -0.37825 -0.37452 -0.37135 -0.36811 -0.36509 -0.36346 -0.35998 -0.35612 -0.33695 -0.32559 -0.31701 -0.30037 -0.28958 -0.28898 -0.28546 -0.28246 -0.26583 -0.24756 -0.24357 -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 0.03773 0.03953 0.04070 0.04691 0.05269 0.05407 0.05557 0.05855 0.06277 0.06481 0.06717 0.07170 0.07556 0.07984 0.08460 0.08862 0.09179 0.09424 0.09680 0.10091 0.10686 0.10830 0.11160 0.11417 0.11766 0.11890 0.12356 0.12628 0.12967 0.13434 0.13584 0.13827 0.14095 0.14455 0.14730 0.15040 0.15322 0.15391 0.15736 0.15958 0.16128 0.16373 0.16788 0.17194 0.17375 0.17507 0.17706 0.18092 0.18347 0.18575 0.19169 0.19490 0.19723 0.20039 0.20125 0.20348 0.20753 0.20990 0.21174 0.21355 0.21780 0.21922 0.21998 0.22175 0.22463 0.23087 0.23118 0.23503 0.23932 0.24279 0.24547 0.24745 0.24990 0.25362 0.25813 0.26108 0.26337 0.26550 0.26815 0.27016 0.27039 0.27228 0.27466 0.27807 0.28248 0.28390 0.28964 0.29239 0.29748 0.30020 0.30137 0.30450 0.30554 0.31006 0.31269 0.31651 0.31893 0.32091 0.32472 0.32641 0.33007 0.33492 0.33748 0.33806 0.34365 0.34770 0.35258 0.35309 0.35787 0.35942 0.36318 0.36667 0.36859 0.37525 0.37723 0.38546 0.38692 0.39319 0.39695 0.39943 0.40841 0.41214 0.41437 0.42022 0.43509 0.43619 0.44438 0.44522 0.44803 0.45155 0.45460 0.45668 0.45880 0.46834 0.47183 0.47952 0.48454 0.49054 0.49479 0.49618 0.50366 0.51231 0.51419 0.52447 0.53108 0.53840 0.54485 0.55024 0.55523 0.55797 0.56714 0.57012 0.57397 0.58091 0.58579 0.59254 0.59930 0.60394 0.61297 0.61480 0.61629 0.62359 0.62468 0.63066 0.63976 0.64483 0.64664 0.65255 0.65496 0.66193 0.66707 0.67295 0.67859 0.68194 0.68400 0.69133 0.69359 0.69591 0.70512 0.71509 0.71981 0.72193 0.72636 0.72955 0.73348 0.73892 0.74431 0.74810 0.75300 0.75616 0.75971 0.76547 0.76740 0.77685 0.78075 0.79109 0.80060 0.80610 0.80858 0.81696 0.82587 0.83277 0.83958 0.84265 0.84894 0.85668 0.86728 0.87862 0.89080 0.90511 0.91639 0.91786 0.93687 0.93834 0.94653 0.95198 0.95948 0.96084 0.96849 0.98070 0.99024 0.99209 1.00455 1.00688 1.01160 1.01726 1.02324 1.03227 1.04336 1.05331 1.05655 1.06043 1.06322 1.07498 1.07978 1.08238 1.09227 1.09426 1.10123 1.10218 1.11104 1.11777 1.12740 1.13326 1.14804 1.15343 1.16691 1.18031 1.18630 1.19086 1.19848 1.21392 1.22139 1.22835 1.24379 1.24907 1.25860 1.27263 1.28641 1.29031 1.29523 1.30061 1.31049 1.32787 1.33252 1.33596 1.34372 1.35206 1.35594 1.36032 1.36971 1.38037 1.38581 1.39937 1.41185 1.41455 1.43118 1.43932 1.45278 1.45445 1.46108 1.47211 1.47881 1.48477 1.48579 1.49534 1.50752 1.51606 1.53104 1.53150 1.54064 1.54723 1.55004 1.55728 1.56412 1.56835 1.57686 1.58220 1.58312 1.59267 1.59764 1.60050 1.60884 1.61109 1.61806 1.62396 1.63204 1.64014 1.64444 1.65380 1.66060 1.67290 1.67905 1.68472 1.68774 1.69852 1.70519 1.71008 1.71128 1.71780 1.72634 1.73815 1.74236 1.75337 1.75932 1.76253 1.77188 1.77727 1.79016 1.79410 1.80808 1.80993 1.81686 1.83326 1.83995 1.84280 1.85479 1.86220 1.87705 1.88696 1.89922 1.91700 1.91944 1.93645 1.93859 1.94368 1.95501 1.96512 1.97360 1.98226 1.98585 1.99770 1.99953 2.00606 2.01096 2.02306 2.04163 2.04221 2.05590 2.06684 2.08198 2.09643 2.10138 2.10919 2.11656 2.12602 2.13114 2.13318 2.14761 2.15211 2.16496 2.17897 2.19404 2.20245 2.20744 2.22512 2.23007 2.27404 2.28203 2.29152 2.31179 2.32758 2.33924 2.36217 2.36689 2.37877 2.40193 2.41486 2.43092 2.43567 2.43799 2.44849 2.45351 2.46929 2.48181 2.48789 2.49757 2.50349 2.51637 2.52248 2.53346 2.53453 2.53930 2.54639 2.54797 2.55414 2.56459 2.57319 2.59102 2.60367 2.60714 2.61853 2.62921 2.64483 2.64888 2.66711 2.67489 2.68263 2.68914 2.70034 2.71578 2.72163 2.73354 2.74381 2.75035 2.76000 2.76196 2.76970 2.77874 2.78268 2.79267 2.79639 2.81346 2.81767 2.82639 2.83218 2.84652 2.85022 2.85175 2.86199 2.86624 2.87061 2.88735 2.89022 2.90031 2.90252 2.92425 2.96873 2.97488 2.99599 3.00295 3.01878 3.02243 3.03434 3.04336 3.04525 3.05272 3.06799 3.08000 3.09783 3.10674 3.11610 3.13182 3.13735 3.14432 3.15170 3.17479 3.18972 3.20767 3.22663 3.22904 3.23984 3.25093 3.25500 3.26574 3.30003 3.32102 3.34151 3.35475 3.36781 3.37409 3.38542 3.40879 3.44527 3.46207 3.47642 3.52678 3.55692 3.56907 3.58451 3.61145 3.66241 3.68087 3.72554 3.78331 3.78810 3.79231 3.79769 3.80086 3.80504 3.81325 3.82390 3.84385 3.86039 3.88888 3.90505 3.95176 3.98738 3.99264 3.99750 4.01466 4.03462 4.04826 4.07117 4.07800 4.08219 4.12720 4.13958 4.15430 4.19397 4.23781 4.29489 4.30189 4.30387 4.44410 4.46464 4.61274 4.70525 4.84798 4.91002 5.00824 5.03150 5.04189 5.15298 5.17606 5.22539 5.24465 5.26290 5.35707 5.38508 5.42998 5.45983 5.46491 5.63355 5.73047 5.74464 5.83234 5.90513 5.97853 23.58454 23.73573 23.85636 23.89869 23.90559 23.91706 23.91998 23.93034 23.93896 23.94446 23.95695 23.97215 23.99212 24.06020 24.07542 24.10433 24.17614 35.56883 35.64804 35.72307 49.92331 49.92756 49.93838 49.97888 50.00299 50.02741 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 -0.024333 0.127906 -0.159543 0.069994 -0.209052 -0.210759 -0.283563 -0.275237 -0.007965 0.751927 0.319031 -0.278555 -0.483134 -0.254290 0.235499 -0.365688 -0.311408 -0.721421 -0.267157 0.150155 0.185998 -0.356226 -0.286604 -0.257043 -0.259682 -0.238267 0.168953 0.167304 0.173579 0.178582 0.196981 0.191186 0.168820 0.192933 0.195668 0.191043 0.173997 0.162365 0.165937 0.180949 0.178383 0.182013 0.176519 0.180588 0.183619 -0.00000 2.6904 0.2558 4.4112 5.1733 -133.5267 -129.6085 -148.4337 0.3688 9.0290 3.3376 3.6629 7.5812 -11.2441 0.3688 9.0290 3.3376 -6.7301 -3.1670 23.8578 45.7654 -2.7687 -54.8747 -6.1440 -23.3581 3.2331 17.8388 -7597.5117 -2077.4538 -1669.9747 -92.9098 288.1878 -56.6549 33.9125 64.0171 4.2881 -1631.2346 -1461.1435 -711.2363 125.7159 -32.1176 -51.0636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2022-06-28T00:00:00.000 0 Electronic spectrum pyriminobac_methyl_Z CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2108104 RMSD=4.836e-09 PG=C01 [X(C17H19N3O6)] 0 0.4450793621 -1.6644419695 -1.3364753983 0 -0.5454728317 1.4629003592 0.7870282601 0 -0.7144512858 1.0451112407 -1.4184256408 0 -4.2631689831 2.0751319831 1.218358446 0 4.2832164205 0.1202062892 -3.0168520524 0 3.2116032133 0.6948512474 1.4989686663 0 -3.5111771938 1.0268803628 0.6775164314 0 2.3391038971 -0.8030558505 -2.1770385353 0 1.8149976237 -0.5340010352 0.1310118847 0 -2.2703021499 -0.9152638689 1.0781776735 0 -1.2322194394 -0.6918262435 0.1543053727 0 -0.5316080472 -1.794775201 -0.3515094073 0 -2.5575462194 -2.221157646 1.4922542939 0 -3.1114185051 0.2038725398 1.5767621504 0 -0.8263421355 -3.0880168016 0.0545961937 0 -1.8432613052 -3.2987818321 0.981670231 0 -0.8291280762 0.6882337585 -0.2639610264 0 -3.4395882546 0.3302724394 3.0360891266 0 1.5872200452 -0.9628428956 -1.0980080184 0 3.4559762999 -0.0933082902 -1.9853105331 0 2.9290104008 0.1924093948 0.2900362355 0 3.810303416 0.4543185913 -0.7525871411 0 -0.0933527714 2.8044892959 0.4945917676 0 -4.7106317327 2.934908863 0.1620904734 0 3.9257608601 -0.4148593898 -4.3106344417 0 2.3011309992 0.4155954694 2.5880716583 0 -3.361881282 -2.3924331585 2.1977553201 0 -0.2515495968 -3.9092050246 -0.3557602652 0 -2.0803990411 -4.3071650117 1.3001313527 0 -3.0100068421 -0.4854929256 3.6153433315 0 -4.5221906729 0.3555393852 3.1886053719 0 -3.040121809 1.2770281926 3.4134823053 0 4.7073524328 1.0408083953 -0.6191678438 0 -0.8670338292 3.3545405739 -0.0436641291 0 0.8223884415 2.7723264306 -0.0983231968 0 0.0946138874 3.2626675258 1.46323358 0 -5.2716564927 3.7311716493 0.6529781221 0 -3.8601316875 3.3575233689 -0.3805884307 0 -5.3621734051 2.3929605039 -0.5296342962 0 2.9787921789 0.0055917195 -4.6531559482 0 3.8578409081 -1.5033858932 -4.2730796265 0 4.735230764 -0.1102527484 -4.9718524379 0 2.2630839178 -0.6564656173 2.7896455168 0 2.7199125296 0.9437823807 3.442896139 0 1.301632163 0.7868838082 2.3611702398 Gaussian 16 28-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:.4451,-1.6644,-1.3365;-.5455,1.4629,.787;-.7145,1.0451,-1.4184;-4.2632,2.0751,1.2184;4.2832,.1202,-3.0169;3.2116,.6949,1.499;-3.5112,1.0269,.6775;2.3391,-.8031,-2.177;1.815,-.534,.131;-2.2703,-.9153,1.0782;-1.2322,-.6918,.1543;-.5316,-1.7948,-.3515;-2.5575,-2.2212,1.4923;-3.1114,.2039,1.5768;-.8263,-3.088,.0546;-1.8433,-3.2988,.9817;-.8291,.6882,-.264;-3.4396,.3303,3.0361;1.5872,-.9628,-1.098;3.456,-.0933,-1.9853;2.929,.1924,.29;3.8103,.4543,-.7526;-.0934,2.8045,.4946;-4.7106,2.9349,.1621;3.9258,-.4149,-4.3106;2.3011,.4156,2.5881;-3.3619,-2.3924,2.1978;-.2515,-3.9092,-.3558;-2.0804,-4.3072,1.3001;-3.01,-.4855,3.6153;-4.5222,.3555,3.1886;-3.0401,1.277,3.4135;4.7074,1.0408,-.6192;-.867,3.3545,-.0437;.8224,2.7723,-.0983;.0946,3.2627,1.4632;-5.2717,3.7312,.653;-3.8601,3.3575,-.3806;-5.3622,2.393,-.5296;2.9788,.0056,-4.6532;3.8578,-1.5034,-4.2731;4.7352,-.1103,-4.9719;2.2631,-.6565,2.7896;2.7199,.9438,3.4429;1.3016,.7869,2.3612; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyriminobac_methyl_Z CONF5 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 2466.4113066703 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 -0.0489657436 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.907778 0.000000 2.948373 2.251028 0.000000 6.532931 3.792379 4.539490 0.000000 4.554111 6.291945 5.327954 9.736501 0.000000 4.610820 3.900305 4.903853 7.606322 4.676666 0.000000 5.191468 2.999585 3.494994 1.398869 8.673119 6.780915 0.000000 2.244072 4.716040 3.649029 7.962581 2.310254 4.064235 6.761874 0.000000 2.303930 3.160663 3.360426 6.703283 4.053287 2.309089 5.577020 2.382053 0.000000 3.710137 2.952197 3.535077 3.596336 7.796799 5.728946 2.339279 5.644081 4.210957 0.000000 2.445760 2.348362 2.399691 4.239684 6.413709 4.845467 2.901956 4.266367 3.051390 1.407508 0.000000 1.393220 3.450929 3.039193 5.600465 5.826984 4.861496 4.230658 3.543593 2.707201 2.416734 1.401143 0.000000 4.162620 4.256532 4.747375 4.630580 8.521154 6.464228 3.481804 6.281075 4.880432 1.399760 2.425995 2.772308 0.000000 4.962482 2.965284 3.927376 2.226341 8.705683 6.342532 1.282884 6.694260 5.186928 1.486112 2.521319 3.790547 2.488913 0.000000 2.361812 4.618029 4.389198 6.310644 6.770087 5.718506 4.952651 4.496809 3.674985 2.802427 2.432367 1.387178 2.411508 4.286619 0.000000 3.644361 4.939206 5.089605 5.898383 8.075357 6.462844 4.646053 5.805021 4.663742 2.423393 2.802521 2.399966 1.390026 3.772392 1.392125 0.000000 2.882529 1.336094 1.213796 3.989160 5.834135 4.408568 2.862595 3.990176 2.939602 2.539591 1.497329 2.502302 3.812647 2.971821 3.789664 4.298413 0.000000 6.179713 3.836277 5.270680 2.650842 9.814476 6.836227 2.460336 7.864758 6.066063 2.598463 3.771186 4.944492 3.109858 1.501102 5.234793 4.465303 4.222910 0.000000 1.361467 3.739782 3.071195 6.987267 3.481861 3.482938 5.753707 1.324828 1.321468 4.429280 3.096930 2.395580 5.046970 5.531078 3.416159 4.642184 3.043095 6.635639 0.000000 3.457593 5.110699 4.360026 8.634282 1.339400 3.580658 7.542327 1.337126 2.714008 6.546055 5.188001 4.633047 7.265236 7.477122 5.609612 6.867311 4.683585 8.540649 2.244025 0.000000 3.501907 3.732718 4.113485 7.492254 3.574157 1.339337 6.505574 2.724958 1.339397 5.374101 4.256305 4.041827 6.113341 6.175968 4.991924 5.953264 3.830974 6.936776 2.249817 2.352983 0.000000 4.019304 4.728683 4.611484 8.467149 2.337129 2.342179 7.481785 2.403015 2.395573 6.496247 5.250061 4.906270 7.262713 7.307450 5.890515 7.004014 4.670952 8.181099 2.658902 1.394650 1.390085 0.000000 4.859430 1.445611 2.672229 4.294551 6.220126 4.047478 3.856796 5.105765 3.862578 4.349281 3.692836 4.696934 5.685482 4.128319 5.954200 6.367837 2.365440 4.876295 4.421933 5.210075 3.999935 4.724118 0.000000 7.069730 4.461603 4.694553 1.433576 9.945729 8.340678 2.311910 8.315208 7.390409 4.649543 5.025199 6.332293 5.743704 3.466603 7.167628 6.910313 4.505013 4.081611 7.512873 8.970781 8.117993 8.921676 4.631072 0.000000 4.745758 7.035913 5.659325 10.189622 1.444971 5.957597 9.070188 2.687082 4.919120 8.226840 6.827676 6.119393 8.886479 9.195986 6.984518 8.343088 6.340453 10.429666 4.011238 2.393997 4.746415 3.664492 7.043272 10.286569 0.000000 4.813892 3.527571 5.053914 6.907982 5.952402 1.446751 6.148725 4.918621 2.678657 4.994894 4.431046 4.642336 5.635604 5.510287 5.336186 5.792505 4.243459 5.758807 3.999618 4.744310 2.392700 3.665938 3.977817 7.835633 7.135911 0.000000 5.245351 4.978544 5.648218 4.661617 9.589213 7.295912 3.745013 7.359767 5.875821 2.151053 3.406349 3.855696 1.083523 2.681262 3.392039 2.146285 4.686725 2.849907 6.115504 8.322692 7.063719 8.261280 6.371189 5.860344 9.968935 6.333015 0.000000 2.546773 5.500170 5.088102 7.374499 6.624324 6.052337 6.004812 4.435843 3.987426 3.885257 3.401971 2.132900 3.403275 5.369441 1.083111 2.166768 4.634487 6.296142 3.551486 5.564373 5.230321 5.974651 6.769181 8.184954 6.730632 5.821188 4.300605 0.000000 4.507075 5.992740 6.156560 6.745731 8.873194 7.284572 5.557591 6.625821 5.547767 3.404456 3.886258 3.382126 2.148490 4.635621 2.147170 1.083738 5.382014 5.134858 5.512440 7.694295 6.808865 7.847659 7.427844 7.788510 9.094212 6.569708 2.472675 2.499008 0.000000 6.152077 4.227237 5.740310 3.724614 9.876436 6.676877 3.342046 7.890850 5.951772 2.677513 3.896394 4.857222 2.779345 2.154373 4.921427 4.026428 4.602485 1.088829 6.601366 8.563298 6.840259 8.153447 5.391655 5.149391 10.532378 5.484107 2.402039 5.924572 4.563941 0.000000 7.016442 4.775783 6.016571 2.627920 10.774891 7.923482 2.788981 8.786913 7.092257 3.337641 4.596505 5.751610 3.657431 2.147398 5.944694 5.039969 5.066519 1.093585 7.578792 9.519560 7.996794 9.218092 5.733208 3.981011 11.322544 6.849961 3.143160 6.999211 5.591913 1.782173 0.000000 6.584905 3.627131 5.367482 2.636548 9.814210 6.564172 2.787468 8.032231 6.134054 3.294300 4.215108 5.468435 4.020112 2.128447 5.936039 5.318291 4.331139 1.094690 6.839800 8.557107 6.823698 8.059858 4.420012 4.013816 10.537931 5.472874 3.878978 6.991448 6.047358 1.774299 1.759613 0.000000 5.099008 5.454147 5.480400 9.215019 2.603131 2.616000 8.320205 3.381626 3.377649 7.442773 6.235286 5.963127 8.238767 8.164297 6.937069 8.019056 5.559055 8.957589 3.738868 2.172213 2.170008 1.080031 5.234291 9.638278 4.044352 4.057977 9.210577 7.011614 8.852011 8.934110 10.007657 8.737358 0.000000 5.346325 2.090874 2.691972 3.842307 6.769479 5.107734 3.595775 5.667117 4.727003 4.632377 4.067633 5.169403 6.025387 4.194014 6.443435 6.802281 2.675661 5.024850 5.076889 5.860552 4.951806 5.548995 1.091264 3.871908 7.442197 5.059713 6.654016 7.296453 7.872723 5.720710 5.727281 4.581510 6.062866 0.000000 4.621720 2.090332 2.662296 5.299304 5.246797 3.546208 4.735853 4.405093 3.459721 4.954514 4.035541 4.770307 6.236087 4.987755 6.089772 6.717919 2.664279 5.826887 3.941551 4.325317 3.353304 3.837819 1.091405 5.541531 6.126389 3.867503 7.032413 6.772184 7.778242 6.252356 6.723785 5.430256 4.285135 1.787766 0.000000 5.677817 2.026358 3.725064 4.523326 6.891344 4.038636 4.314838 5.900799 4.375983 4.816244 4.371705 5.409545 6.091563 4.432579 6.569902 6.858563 3.234843 4.854215 5.161663 5.869735 4.340124 5.157813 1.087900 4.989067 7.844708 3.773566 6.668361 7.407046 7.877795 5.321556 5.722166 4.191993 5.527243 1.789957 1.791243 0.000000 8.108739 5.244029 5.680999 2.019695 10.853678 9.049897 3.226931 9.300101 8.287630 5.547818 6.010710 7.349363 6.595529 4.238142 8.162121 7.828293 5.462262 4.538921 8.493757 9.887304 8.938988 9.756812 5.262951 1.090758 11.243643 8.490273 6.597887 9.197520 8.672819 5.627693 4.287890 4.315432 10.413310 4.475250 6.214597 5.447281 0.000000 6.683465 3.992479 4.039760 2.088923 9.151187 7.786655 2.583264 7.679074 6.900202 4.786676 4.856878 6.134011 6.027101 3.786464 7.137104 7.087307 4.040506 4.584189 6.989556 8.246745 7.520647 8.209906 3.906458 1.093825 9.502434 7.445068 6.321243 8.113435 8.046099 5.608828 4.710560 4.404072 8.878394 3.012003 4.727380 4.364480 1.788931 0.000000 7.130056 5.079293 4.920159 2.089092 10.216908 8.972650 2.597994 8.499302 7.779161 4.805109 5.200019 6.395563 5.765766 3.780861 7.138361 6.860227 4.850276 4.545921 7.738122 9.276869 8.617309 9.377759 5.383202 1.093937 10.413719 8.506250 5.860018 8.115787 7.681782 5.567676 4.322264 4.710138 10.160299 4.622454 6.211180 5.874048 1.788176 1.791292 0.000000 4.495451 6.643779 5.018379 9.550062 2.095746 6.194991 8.460426 2.682214 4.953165 7.826184 6.428895 5.836814 8.565951 8.714463 6.797970 8.119258 5.850751 10.021253 3.938707 2.711989 4.946972 4.013378 6.615981 9.533873 1.091261 7.284415 9.637928 6.650440 8.923952 10.221299 10.857275 10.144680 4.509174 6.874100 5.749035 7.505814 10.493089 8.732764 9.605970 0.000000 4.505166 7.334352 5.962361 10.436114 2.096450 6.210186 9.231093 2.681494 4.950650 8.156959 6.794783 5.893291 8.655141 9.257751 6.571256 7.958543 6.545526 10.489934 3.940683 2.717297 4.955853 4.028490 7.543236 10.620166 1.091290 7.292546 9.735836 6.166072 8.613045 10.508599 11.373534 10.695598 4.532733 7.988232 6.702558 8.353588 11.619568 9.917007 10.686607 1.787232 0.000000 5.834113 7.970279 6.607628 11.138484 2.019766 6.696354 10.060402 3.745982 5.894620 9.291308 7.888357 7.205885 9.971218 10.225113 8.066186 9.428028 7.332388 11.452024 5.063946 3.249032 5.571491 4.356195 7.854486 11.173840 1.088685 7.959511 11.053273 7.785135 10.168808 11.570196 12.349489 11.519310 4.502397 8.226615 6.882651 8.621035 12.105084 10.343376 11.311806 1.788872 1.788551 0.000000 4.620176 4.048479 5.428530 7.247244 6.196739 2.095613 6.374703 4.969428 2.698909 4.852596 4.377604 4.355790 5.231631 5.576428 4.789310 5.206984 4.549121 5.792655 3.957841 4.953821 2.722516 4.021833 4.774754 8.272528 7.296358 1.091510 5.916431 5.176608 5.866183 5.340084 6.871919 5.679046 4.524953 5.823526 4.708777 4.671321 8.977139 7.978487 8.857831 7.506387 7.289898 8.163989 0.000000 5.900855 4.240974 5.952946 7.415656 6.697055 2.020540 6.817676 5.897468 3.737819 5.826679 5.395312 5.698210 6.455495 6.167199 6.349166 6.699219 5.138267 6.203333 5.053516 5.575193 3.247893 4.362408 4.479865 8.363089 7.963493 1.088616 7.047618 6.841847 7.430133 5.908007 7.270402 5.769741 4.523239 5.552841 4.414114 4.023492 8.911698 7.983869 9.121471 8.154341 8.174338 8.716679 1.787798 0.000000 4.518325 2.519269 4.291459 5.825171 6.185259 2.097582 5.104451 4.919308 2.642326 4.159578 3.671136 4.169456 4.969566 4.519979 4.986323 5.337231 3.382482 4.810736 3.887032 4.930297 2.700251 4.012420 3.082342 6.752576 7.269334 1.090109 5.646514 5.643344 6.205906 4.667132 5.898103 4.494266 4.532750 4.132699 3.196993 2.897014 7.402356 6.385079 7.439257 7.254244 7.469458 8.146636 1.786404 1.790605 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:-1.1865,1.5662,-.9994;.9712,-1.3336,.4858;.1499,-.9963,-1.5827;4.5721,-1.5035,-.6918;-5.1294,-.7114,-.9229;-2.2055,-.9635,2.7183;3.5424,-.5714,-.8579;-3.1393,.461,-.9718;-1.6691,.3539,.8994;2.3588,1.2342,.0428;1.0646,.855,-.3603;.0892,1.8488,-.5158;2.6331,2.581,.3077;3.4596,.2399,.1325;.3685,3.1835,-.2613;1.6464,3.5479,.1535;.6932,-.5787,-.5809;4.381,.2152,1.3172;-2.0301,.7515,-.308;-3.9788,-.3611,-.3335;-2.5177,-.4858,1.5066;-3.7157,-.8907,.9296;.6037,-2.7291,.4003;4.6365,-2.3528,-1.845;-5.4136,-.1965,-2.2428;-.9638,-.5361,3.3254;3.6317,2.8725,.6107;-.4197,3.9159,-.3854;1.8715,4.5895,.3504;4.1383,1.0019,2.0298;5.4224,.3188,.9999;4.2936,-.7531,1.8203;-4.3966,-1.5681,1.4234;1.1412,-3.2115,-.4178;-.4727,-2.8264,.2479;.8951,-3.1628,1.3545;5.4431,-3.0585,-1.6419;3.6948,-2.8919,-1.9827;4.8681,-1.7716,-2.7424;-4.6538,-.5222,-2.9552;-5.4681,.8933,-2.2288;-6.3823,-.6191,-2.5044;-.9745,.5412,3.5006;-.9193,-1.0702,4.2729;-.1143,-.8019,2.6962; 0.3396453 0.1329448 0.1252562 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 -1275.21623710810 -1275.30178993020 -0.085552822102 -1275.30186130316 -0.000071372954 -1275.30224802519 -0.000386722029 -1275.30229542760 -0.000047402409 -1275.30230193821 -0.000006510618 -1275.30230248536 -0.000000547147 -1275.30230253236 -0.000000046997 -1275.30230254041 -0.000000008049 -1275.30230254076 -0.000000000351 -1275.30230254084 -0.000000000080 -1275.30230254054 0.000000000298 -1275.30230254 12 1.269787089967e+03 -7.914896510901e+03 2.903435859444e+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. 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1.38739 1.39179 1.39690 1.40210 1.40704 1.41469 1.41627 1.41898 1.42422 1.42987 1.43544 1.43797 1.44488 1.44633 1.45703 1.46191 1.46665 1.47002 1.47325 1.47760 1.48327 1.48532 1.49190 1.49806 1.50320 1.50582 1.50710 1.51918 1.52428 1.53142 1.53651 1.54233 1.54992 1.55313 1.55589 1.56199 1.56723 1.58125 1.58596 1.59137 1.59561 1.59693 1.60876 1.61475 1.63021 1.63402 1.63764 1.63955 1.64322 1.64594 1.65395 1.66473 1.67861 1.68362 1.69718 1.70000 1.70831 1.72099 1.73023 1.73487 1.74014 1.76380 1.76693 1.77494 1.78133 1.78482 1.80054 1.80692 1.81720 1.81854 1.83402 1.83734 1.84554 1.85058 1.86232 1.87593 1.88037 1.88735 1.89778 1.90137 1.90752 1.92184 1.92923 1.93658 1.94176 1.94595 1.95414 1.96219 1.96480 1.96796 1.97551 1.98566 1.99028 1.99327 1.99771 1.99859 2.00039 2.00820 2.01675 2.01926 2.03050 2.03828 2.04862 2.05107 2.05644 2.06331 2.07630 2.08176 2.08747 2.09446 2.10287 2.10541 2.11230 2.12286 2.12795 2.12991 2.13575 2.13952 2.14659 2.16833 2.17081 2.18094 2.18331 2.18734 2.19173 2.19921 2.21684 2.21900 2.23423 2.24050 2.24618 2.25538 2.26280 2.27243 2.28945 2.29031 2.30066 2.31759 2.32288 2.33278 2.34422 2.34923 2.36759 2.38008 2.39034 2.40161 2.41026 2.42780 2.43660 2.43929 2.47305 2.47769 2.48928 2.50561 2.51694 2.53521 2.54999 2.55629 2.55932 2.57801 2.59288 2.59824 2.60848 2.63352 2.63879 2.65092 2.66984 2.67891 2.68657 2.69970 2.71161 2.72438 2.73430 2.74439 2.75507 2.76503 2.77906 2.78363 2.79011 2.79430 2.80067 2.80923 2.81827 2.82048 2.83062 2.83153 2.83687 2.85397 2.87296 2.87725 2.87854 2.88826 2.88933 2.89411 2.90750 2.90920 2.91205 2.92194 2.92398 2.93119 2.93307 2.93901 2.94131 2.94474 2.94876 2.95415 2.96044 2.96727 2.97289 2.97590 2.98339 2.98640 2.99272 2.99856 3.00415 3.01364 3.01567 3.02071 3.02845 3.04112 3.04780 3.05010 3.05340 3.06079 3.06391 3.06906 3.07891 3.08230 3.09622 3.10170 3.10375 3.10710 3.12163 3.12796 3.13841 3.14128 3.14545 3.15546 3.15683 3.16758 3.17494 3.19601 3.20277 3.21260 3.21340 3.21658 3.23192 3.23526 3.24800 3.26200 3.26787 3.27646 3.28272 3.28861 3.29524 3.30119 3.30955 3.31044 3.31344 3.33051 3.33241 3.33993 3.34673 3.35321 3.35572 3.36189 3.36773 3.37215 3.38213 3.38558 3.38966 3.39696 3.40970 3.41523 3.42218 3.43229 3.44075 3.44842 3.44971 3.45436 3.45821 3.46604 3.47232 3.48425 3.48845 3.49621 3.50439 3.51967 3.52314 3.52975 3.53400 3.53687 3.54538 3.55338 3.56146 3.57093 3.57873 3.58174 3.58940 3.59277 3.59458 3.59871 3.60200 3.60888 3.61818 3.62287 3.63182 3.65275 3.65369 3.65740 3.67168 3.68211 3.68655 3.69312 3.69740 3.70187 3.71471 3.71773 3.72505 3.73951 3.75855 3.76962 3.77216 3.78350 3.79298 3.79885 3.80693 3.81240 3.81814 3.82602 3.83181 3.83441 3.84570 3.85455 3.86585 3.87712 3.87930 3.89121 3.89978 3.91296 3.92081 3.93264 3.94632 3.95231 3.96536 3.98235 3.98506 3.99417 4.00324 4.01129 4.01893 4.02494 4.04610 4.04861 4.08040 4.09607 4.11510 4.11941 4.13363 4.15953 4.16649 4.18731 4.19178 4.20422 4.20968 4.21696 4.21948 4.23156 4.24225 4.24707 4.25466 4.25741 4.26802 4.27831 4.28230 4.29133 4.29345 4.29924 4.30264 4.30659 4.31556 4.32415 4.33355 4.34644 4.34841 4.35078 4.35607 4.35823 4.36468 4.36687 4.37445 4.38377 4.38693 4.39490 4.40445 4.41454 4.41829 4.41875 4.42454 4.43051 4.43432 4.45565 4.45885 4.46525 4.47443 4.48059 4.48870 4.49323 4.49616 4.49892 4.50868 4.51785 4.52982 4.53340 4.54121 4.54357 4.54784 4.55566 4.56080 4.57326 4.58450 4.58959 4.59704 4.60696 4.61433 4.62518 4.63493 4.65354 4.66069 4.68410 4.69551 4.70262 4.70676 4.73602 4.74939 4.75438 4.77639 4.78928 4.79490 4.82260 4.85047 4.87307 4.89816 4.92216 4.94922 4.97862 4.99413 5.01391 5.04408 5.07320 5.08125 5.08978 5.09783 5.12957 5.13963 5.16586 5.17404 5.18507 5.20272 5.21890 5.22853 5.24198 5.26698 5.28099 5.28954 5.33939 5.34338 5.34851 5.36792 5.38880 5.40053 5.42381 5.42590 5.44567 5.46141 5.46823 5.51920 5.52245 5.53033 5.55872 5.56074 5.58141 5.59824 5.60766 5.62991 5.64137 5.65365 5.66600 5.67385 5.68108 5.68318 5.70140 5.70412 5.72769 5.74241 5.75136 5.76620 5.78063 5.79525 5.79835 5.80948 5.82492 5.83895 5.85052 5.85442 5.86906 5.87869 5.88186 5.89300 5.90608 5.92060 5.92978 5.93935 5.94527 5.94908 5.96249 5.97776 5.98433 6.00606 6.00862 6.04384 6.08719 6.13890 6.16456 6.27542 6.29389 6.31510 6.36328 6.37877 6.38211 6.41612 6.47410 6.49011 6.56172 6.59823 6.60091 6.62592 6.81882 6.87635 6.93899 6.94894 6.95317 6.97926 7.09752 7.11257 7.15378 7.15612 7.17674 7.18206 7.19421 7.21125 7.26736 7.27080 7.28484 7.28781 7.28958 7.29409 7.32020 7.33279 7.34433 7.34870 7.35164 7.35731 7.36765 7.37429 7.38403 7.39426 7.40784 7.41462 7.42716 7.44914 7.45269 7.46447 7.47224 7.48736 7.50394 7.52279 7.52659 7.55501 7.57429 7.58952 7.60449 7.60983 7.63149 7.65275 7.69222 7.69762 7.71280 7.73330 7.78277 7.86023 7.87465 7.89995 7.92098 7.93746 7.94820 7.94949 7.95255 7.95891 7.96222 7.97056 7.98360 7.99312 7.99412 8.00073 8.01539 8.06244 8.07412 8.10835 8.11279 8.13069 8.15192 8.16730 8.18939 8.22224 8.23957 8.28635 8.29128 8.32977 8.35804 8.38252 8.41596 8.44714 8.49270 8.53231 8.55555 8.62653 8.68757 8.91172 9.39270 10.37858 10.41687 10.48875 10.50629 10.57839 10.63227 10.65370 10.72369 10.73700 11.08742 11.10673 11.21863 11.25838 11.36411 11.71960 14.41134 14.41845 14.42794 14.43251 14.45916 14.47967 14.48366 14.48558 14.48928 14.49081 14.50506 14.51644 14.52019 14.53057 14.54555 14.58707 14.63976 14.71322 14.79663 14.87065 14.96615 15.00255 15.02861 15.07474 15.10965 15.11187 15.12406 15.14735 15.16187 15.26139 24.09474 24.30156 24.30311 24.30561 24.32651 24.42833 24.62680 24.95046 24.97562 25.10887 25.14197 25.23310 25.24303 25.37058 25.39659 25.59696 25.78273 36.26805 36.34453 36.44131 50.24914 50.26728 50.27374 50.28723 50.31812 50.53121 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 -0.829605 -0.249685 -0.752036 -0.411356 -0.683609 -0.705699 -0.567815 -1.137884 -0.809882 0.689802 0.013567 0.399871 -0.553728 0.470510 -0.262722 -0.159505 0.556221 -0.291317 1.169272 0.968515 0.983396 -0.504209 -0.210921 -0.120475 -0.101659 -0.202630 0.162608 0.161843 0.158089 0.166415 0.173451 0.179883 0.161195 0.180578 0.206708 0.177342 0.152857 0.169897 0.158708 0.177933 0.176015 0.158966 0.178831 0.161139 0.241124 -0.00000 2.6085 0.2384 4.4639 5.1757 -132.4479 -129.7446 -147.9701 0.6032 8.8101 2.7468 4.2730 6.9762 -11.2492 0.6032 8.8101 2.7468 -8.9061 -3.3832 24.7118 43.7194 -5.1176 -51.7584 -7.2197 -23.0012 3.4851 17.1062 -7549.8339 -2086.7789 -1669.6307 -85.3835 281.7728 -55.2751 30.2014 57.6935 0.5776 -1629.4713 -1464.9985 -710.1138 120.8853 -30.3415 -47.2518 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 APULGAR 2022-06-28T00:00:00.000 0 Single Point pyriminobac_methyl_Z CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.3023025 RMSD=3.342e-09 Dipole=-0.1954773,0.0170186,2.0267926 Quadrupole=-3.9043442,5.0684609,-1.1641168,0.1846485,-8.8198183,-1.3338342 PG=C01 [X(C17H19N3O6)] 0 0.4450793621 -1.6644419695 -1.3364753983 0 -0.5454728317 1.4629003592 0.7870282601 0 -0.7144512858 1.0451112407 -1.4184256408 0 -4.2631689831 2.0751319831 1.218358446 0 4.2832164205 0.1202062892 -3.0168520524 0 3.2116032133 0.6948512474 1.4989686663 0 -3.5111771938 1.0268803628 0.6775164314 0 2.3391038971 -0.8030558505 -2.1770385353 0 1.8149976237 -0.5340010352 0.1310118847 0 -2.2703021499 -0.9152638689 1.0781776735 0 -1.2322194394 -0.6918262435 0.1543053727 0 -0.5316080472 -1.794775201 -0.3515094073 0 -2.5575462194 -2.221157646 1.4922542939 0 -3.1114185051 0.2038725398 1.5767621504 0 -0.8263421355 -3.0880168016 0.0545961937 0 -1.8432613052 -3.2987818321 0.981670231 0 -0.8291280762 0.6882337585 -0.2639610264 0 -3.4395882546 0.3302724394 3.0360891266 0 1.5872200452 -0.9628428956 -1.0980080184 0 3.4559762999 -0.0933082902 -1.9853105331 0 2.9290104008 0.1924093948 0.2900362355 0 3.810303416 0.4543185913 -0.7525871411 0 -0.0933527714 2.8044892959 0.4945917676 0 -4.7106317327 2.934908863 0.1620904734 0 3.9257608601 -0.4148593898 -4.3106344417 0 2.3011309992 0.4155954694 2.5880716583 0 -3.361881282 -2.3924331585 2.1977553201 0 -0.2515495968 -3.9092050246 -0.3557602652 0 -2.0803990411 -4.3071650117 1.3001313527 0 -3.0100068421 -0.4854929256 3.6153433315 0 -4.5221906729 0.3555393852 3.1886053719 0 -3.040121809 1.2770281926 3.4134823053 0 4.7073524328 1.0408083953 -0.6191678438 0 -0.8670338292 3.3545405739 -0.0436641291 0 0.8223884415 2.7723264306 -0.0983231968 0 0.0946138874 3.2626675258 1.46323358 0 -5.2716564927 3.7311716493 0.6529781221 0 -3.8601316875 3.3575233689 -0.3805884307 0 -5.3621734051 2.3929605039 -0.5296342962 0 2.9787921789 0.0055917195 -4.6531559482 0 3.8578409081 -1.5033858932 -4.2730796265 0 4.735230764 -0.1102527484 -4.9718524379 0 2.2630839178 -0.6564656173 2.7896455168 0 2.7199125296 0.9437823807 3.442896139 0 1.301632163 0.7868838082 2.3611702398