Gaussian 16 GINC-GARGANTILLA APULGAR Optimization pendimethalin CONF7 octanol EM64L-G16RevC.01 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 75 75 554 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H19N3O4)] C1[X(C13H19N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 262.15679999999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4982,2.5612,-1.1397;.5514,2.8111,.984;.2659,-2.8267,-1.1488;-1.5582,-3.4691,-.2683;1.15,-.3718,-.6555;.2066,2.2293,-.017;-.776,-2.5929,-.5593;2.3584,.1981,-.0471;3.5582,-.3563,-.8109;2.4323,-.08,1.4579;-.134,-.1942,-.2616;-.6522,1.0615,.1317;-1.0941,-1.2388,-.205;-1.944,1.3058,.5666;3.5875,.0445,-2.2781;2.5018,-1.5508,1.8387;-2.8412,.2239,.6342;-2.3979,-1.0126,.2331;-2.4243,2.6741,.9426;-4.2516,.4048,1.107;2.3954,1.278,-.1935;4.4582,.0129,-.3136;3.5879,-1.4466,-.7261;1.5733,.3801,1.9539;3.3098,.4452,1.845;1.3096,-1.2962,-1.0284;4.5065,-.301,-2.7531;2.7548,-.3832,-2.8378;3.5435,1.1287,-2.396;3.4165,-2.0264,1.4841;2.4821,-1.6616,2.9233;1.6583,-2.1192,1.443;-3.0894,-1.8428,.2626;-3.4657,2.8002,.6539;-2.372,2.8108,2.0245;-1.8726,3.4888,.4804;-4.2926,.879,2.0886;-4.8355,1.026,.4248;-4.7561,-.5569,1.1847; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798507/Gau-24689.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798507/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/octano #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 pendimethalin CONF7 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2065 1.208 1.2197 1.2101 1.468 1.3547 1.0095 1.4572 1.4354 1.5265 1.5322 1.0905 1.5212 1.0925 1.094 1.5209 1.0935 1.0934 1.4143 1.4199 1.3848 1.3939 1.4071 1.4981 1.0906 1.0906 1.0915 1.0903 1.0904 1.0914 1.3735 1.4985 1.0808 1.0879 1.0918 1.087 1.091 1.0919 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.5011 112.2381 112.1614 124.7216 117.2455 118.0129 121.977 119.3062 118.7156 107.3734 112.1086 110.8978 112.8097 105.4115 108.0595 113.7074 107.2729 110.1517 109.5201 109.6824 106.2092 115.0626 109.3432 107.4149 109.2228 109.8268 105.5347 122.9946 123.7824 113.2226 117.8537 116.133 125.8626 122.2957 115.9706 121.714 118.3079 122.6194 119.0641 110.6597 112.1416 111.4158 107.1938 107.5527 107.6561 112.2546 110.2761 112.1836 107.1164 107.6551 107.0835 118.1924 121.4977 120.3023 122.6639 118.8409 118.4949 110.2518 110.3431 114.5238 107.1187 106.625 107.6498 111.822 112.0128 110.6146 107.1478 107.5978 107.4137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 177.1638 52.7241 -68.1581 31.3276 -93.1122 146.0057 42.5993 -137.6246 -171.5432 8.2329 66.2122 -109.5897 -115.3351 68.8629 -13.2944 168.2958 167.1105 -11.2993 62.6347 -176.1193 -60.937 -173.3516 -52.1056 63.0767 -55.6556 65.5903 -179.2274 62.0417 -61.2821 -175.3357 -59.323 177.3532 63.2996 -175.4502 61.2261 -52.8275 174.9162 -65.4468 55.3056 54.9334 174.5704 -64.6772 -61.2571 58.3799 179.1323 64.5461 -176.1011 -56.8363 -172.0661 -52.7133 66.5515 -56.7744 62.5783 -178.1568 5.8943 -178.7571 -173.9032 1.4454 0.3565 178.6759 -179.8478 -1.5284 175.5057 -3.4182 0.0864 -178.8375 178.5457 -1.2525 0.1259 -179.6724 -1.5935 179.4068 177.3696 -1.6301 144.5108 -97.363 24.2773 -34.4054 83.7209 -154.6388 1.5161 -178.6849 -179.4718 0.3271 -54.3539 65.9411 -174.2596 126.6673 -113.0377 6.7616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 574 A 554 A 872 574 1707.0383403379 39 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= 554 RedAO= T EigKep= 1.71D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 7.93D-07 NBFU= 550 Berny optimization. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00208 0.00378 0.00412 0.00441 0.00486 0.00775 0.01004 0.01217 0.01598 0.01671 0.01788 0.01824 0.01926 0.02030 0.02161 0.02219 0.02313 0.02395 0.03138 0.03424 0.03573 0.04342 0.04770 0.04896 0.05132 0.05479 0.05544 0.05617 0.05649 0.06270 0.06963 0.07200 0.07249 0.07418 0.08522 0.08776 0.10243 0.10516 0.12306 0.12428 0.14709 0.15544 0.15940 0.15967 0.15991 0.16000 0.16001 0.16003 0.16004 0.16010 0.16025 0.16045 0.16072 0.16144 0.17669 0.18654 0.21978 0.22686 0.22830 0.23729 0.24366 0.24936 0.24978 0.25005 0.25165 0.25300 0.25833 0.29951 0.30070 0.30374 0.30563 0.30861 0.32471 0.32997 0.33662 0.34367 0.34428 0.34446 0.34485 0.34546 0.34598 0.34632 0.34666 0.34708 0.34744 0.34748 0.34772 0.34794 0.34859 0.34971 0.35205 0.35333 0.35963 0.36135 0.37020 0.38526 0.39463 0.41741 0.44340 0.45968 0.48306 0.50161 0.51453 0.54916 0.67126 0.80679 0.93020 0.97729 1.00999 1.01371 -3.05045661e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31466 2.31428 2.35354 2.33541 2.80481 2.56661 1.91515 2.78841 2.71489 2.89756 2.91345 2.05813 2.89111 2.06812 2.07076 2.89132 2.07001 2.06988 2.68792 2.70357 2.62603 2.65051 2.68206 2.84201 2.06716 2.06653 2.06884 2.06609 2.06683 2.06791 2.60374 2.84642 2.04344 2.06159 2.06987 2.05701 2.06727 2.06923 2.06202 2.21811 1.96141 1.95298 2.16763 2.05185 2.06349 2.11705 2.08577 2.08036 1.87642 1.93636 1.91927 1.98616 1.85757 1.88620 1.97685 1.87334 1.91379 1.91666 1.91896 1.86014 2.00647 1.88925 1.87368 1.91057 1.92331 1.85408 2.15135 2.15487 1.97691 2.05027 2.03157 2.19845 2.12806 2.03170 2.12209 2.06166 2.13672 2.08439 1.93331 1.94631 1.93729 1.88041 1.88400 1.87999 1.95416 1.92479 1.94757 1.87691 1.88117 1.87595 2.06637 2.11397 2.10268 2.14046 2.05536 2.08736 1.92372 1.91590 1.98316 1.87340 1.88324 1.88070 1.94393 1.94583 1.92949 1.87079 1.88783 1.88335 -3.12026 0.98095 -1.10475 0.63611 -1.54587 2.65162 0.71625 -2.41460 -3.03770 0.11463 1.11976 -1.94498 -2.04317 1.17528 -0.26141 2.93494 2.88046 -0.20638 1.14029 -3.02435 -1.01033 -2.99113 -0.87259 1.14143 -0.91567 1.20288 -3.06629 1.02682 -1.11506 -3.10981 -1.09192 3.04939 1.05464 3.13221 0.99033 -1.00442 3.10462 -1.08441 1.01191 1.01062 3.10477 -1.08209 -1.03079 1.06336 -3.12351 1.09844 -3.09557 -1.01189 -3.05434 -0.96517 1.11851 -1.02134 1.06784 -3.13167 0.11609 -3.11057 -3.03526 0.02127 0.02254 3.10656 -3.10928 -0.02526 3.05874 -0.05179 0.00140 -3.10913 3.09453 -0.04742 0.00749 -3.13446 -0.02107 3.13968 3.09042 -0.03202 2.43074 -1.79247 0.31465 -0.67940 1.38057 -2.79549 0.01703 -3.12421 3.13959 -0.00165 -0.93627 1.15255 -3.03566 2.22488 -1.96948 0.12549 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00015 -0.00015 -0.00016 -0.00012 -0.00013 -0.00013 -0.00013 -0.00013 -0.00014 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 0.00005 0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00005 -0.00005 -0.00005 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00000 0.00001 0.00004 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 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-0.00032 -0.00032 -0.00034 -0.00033 -0.00033 -0.00003 -0.00002 -0.00006 -0.00005 0.00003 0.00002 0.00005 0.00005 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00003 -0.00000 -0.00013 -0.00014 -0.00014 -0.00012 -0.00013 -0.00013 -0.00003 -0.00004 -0.00000 -0.00000 -0.00014 -0.00015 -0.00014 -0.00017 -0.00018 -0.00017 2.31465 2.31428 2.35352 2.33540 2.80482 2.56664 1.91515 2.78842 2.71493 2.89756 2.91344 2.05814 2.89111 2.06812 2.07076 2.89131 2.07002 2.06988 2.68792 2.70354 2.62604 2.65051 2.68207 2.84201 2.06716 2.06653 2.06884 2.06609 2.06683 2.06791 2.60375 2.84641 2.04344 2.06159 2.06987 2.05701 2.06727 2.06923 2.06202 2.21806 1.96140 1.95300 2.16763 2.05186 2.06348 2.11705 2.08577 2.08037 1.87641 1.93637 1.91927 1.98617 1.85756 1.88620 1.97684 1.87334 1.91379 1.91666 1.91897 1.86014 2.00647 1.88925 1.87370 1.91055 1.92333 1.85407 2.15132 2.15489 1.97693 2.05026 2.03158 2.19844 2.12805 2.03171 2.12209 2.06166 2.13672 2.08439 1.93332 1.94631 1.93729 1.88041 1.88400 1.87999 1.95417 1.92480 1.94756 1.87691 1.88116 1.87595 2.06637 2.11396 2.10269 2.14046 2.05537 2.08736 1.92373 1.91590 1.98317 1.87339 1.88323 1.88069 1.94393 1.94584 1.92949 1.87078 1.88783 1.88335 -3.12024 0.98096 -1.10475 0.63621 -1.54578 2.65170 0.71647 -2.41435 -3.03757 0.11480 1.11977 -1.94498 -2.04313 1.17530 -0.26163 2.93472 2.88023 -0.20660 1.14034 -3.02430 -1.01028 -2.99107 -0.87253 1.14149 -0.91560 1.20295 -3.06622 1.02670 -1.11515 -3.10990 -1.09203 3.04930 1.05456 3.13210 0.99025 -1.00450 3.10478 -1.08425 1.01206 1.01077 3.10493 -1.08194 -1.03064 1.06352 -3.12335 1.09814 -3.09586 -1.01219 -3.05467 -0.96549 1.11819 -1.02168 1.06751 -3.13201 0.11606 -3.11059 -3.03532 0.02122 0.02257 3.10658 -3.10922 -0.02521 3.05875 -0.05177 0.00141 -3.10912 3.09451 -0.04743 0.00747 -3.13447 -0.02104 3.13968 3.09044 -0.03202 2.43061 -1.79261 0.31451 -0.67952 1.38044 -2.79562 0.01700 -3.12424 3.13959 -0.00165 -0.93642 1.15240 -3.03580 2.22470 -1.96966 0.12532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000002 0.001361 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.466143e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2249 1.2247 1.2454 1.2358 1.4842 1.3582 1.0135 1.4756 1.4367 1.5333 1.5417 1.0891 1.5299 1.0944 1.0958 1.53 1.0954 1.0953 1.4224 1.4307 1.3896 1.4026 1.4193 1.5039 1.0939 1.0936 1.0948 1.0933 1.0937 1.0943 1.3778 1.5063 1.0813 1.0909 1.0953 1.0885 1.0939 1.095 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.0883 112.3806 111.8977 124.196 117.5625 118.2291 121.2982 119.506 119.1958 107.5111 110.9454 109.966 113.7985 106.4312 108.0711 113.2652 107.3343 109.6519 109.8165 109.9484 106.5784 114.9623 108.2459 107.3541 109.4677 110.1978 106.2311 123.2635 123.4651 113.2689 117.4718 116.4003 125.9617 121.9288 116.4078 121.5867 118.1245 122.4253 119.4266 110.7703 111.5152 110.9988 107.7394 107.9451 107.7157 111.9649 110.2825 111.5875 107.539 107.7831 107.4839 118.3944 121.1214 120.475 122.6396 117.7637 119.5967 110.2211 109.7732 113.6267 107.3379 107.9014 107.756 111.3793 111.4877 110.5515 107.1886 108.1648 107.9078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 -178.7777 56.2041 -63.2973 36.4464 -88.5718 151.9267 41.0381 -138.3464 -174.0476 6.5679 64.1574 -111.4394 -117.0649 67.3384 -14.9775 168.1598 165.0382 -11.8245 65.3337 -173.2825 -57.8879 -171.3794 -49.9955 65.3991 -52.4638 68.92 -175.6854 58.8325 -63.8881 -178.1789 -62.5622 174.7172 60.4264 179.4623 56.7417 -57.5491 177.8819 -62.1321 57.9783 57.9042 177.8901 -61.9994 -59.0601 60.9258 -178.9637 62.9362 -177.3629 -57.9772 -175.001 -55.3001 64.0856 -58.5183 61.1826 -179.4317 6.6516 -178.2223 -173.9074 1.2188 1.2913 177.9925 -178.1485 -1.4473 175.2526 -2.9676 0.0802 -178.14 177.3032 -2.7169 0.4289 -179.5912 -1.2074 179.8905 177.0678 -1.8343 139.2712 -102.7012 18.028 -38.9267 79.101 -160.1699 0.9757 -179.0038 179.8852 -0.0943 -53.6445 66.0364 -173.9303 127.476 -112.843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0455765670 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 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1.769649 1.767613 0.000000 C13H19N3O4 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 0 262.15679999999986 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0.4139557 0.3115186 0.2146022 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 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= 554 RedAO= T EigKep= 1.76D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.47D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 1.24451438e+00 -9.62006138e-01 8.00784903e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008080717 0.008570149 -0.025874919 0.007808994 0.013393501 0.021065918 0.028537162 -0.006247342 -0.015996189 -0.021679001 -0.026330349 0.008647160 -0.000022682 -0.002896299 -0.003668347 -0.007508130 -0.011540820 0.003173363 -0.004050393 0.022948571 0.005183829 0.005315309 0.005114038 0.000292338 0.003675010 -0.001710429 0.000262026 -0.000382971 0.002042993 0.004066325 -0.000321418 0.001797817 -0.000108907 -0.003964969 -0.004912927 0.001988279 -0.002390788 0.000318473 -0.000783883 -0.000341659 0.004230570 0.001959538 0.000755477 0.000496246 -0.003595188 0.000180476 -0.003674369 0.001705191 -0.002116343 -0.001411153 0.000314003 -0.005081076 -0.002438026 0.001387510 -0.001946124 0.004106594 -0.000839697 -0.003939512 -0.000925174 0.001246011 -0.002768221 0.001261558 -0.000164902 0.001018265 0.000566528 0.000914484 -0.000720005 -0.001073501 0.000148015 -0.001534252 0.000831184 -0.000651173 0.001389214 0.000742523 0.000060981 -0.000218926 -0.002324396 -0.000167046 0.002086710 -0.000890890 -0.000880689 -0.001975795 -0.000597059 -0.000509120 -0.000313555 0.002380206 0.000186217 0.001531834 -0.000677275 -0.000918184 -0.000101765 -0.000074321 0.002442813 -0.001966150 -0.000595929 -0.001636799 0.001404881 -0.001415277 -0.000784947 -0.001690857 -0.000081236 -0.000194879 0.000603009 -0.000153386 0.002343708 0.003354051 0.000185510 -0.000877393 0.000482669 0.001323100 0.001702718 -0.000579552 0.001485905 -0.001424440 -0.000609635 -0.001825310 -0.000013724 0.028537162 0.006539874 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -972.128485714464 -972.128486887001 -0.000001172538 -972.128486895874 -0.000000008872 -972.128486899517 -0.000000003643 -972.128486902518 -0.000000003001 -972.128486902735 -0.000000000217 -972.128486902747 -0.000000000012 -972.128486902807 -0.000000000060 -972.128486903 8 9.682021994890e+02 -5.662608559824e+03 2.024617260931e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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) PT51582.200S 2023-02-24T19:17:33.000 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060642 0.041684 -0.141036 -0.079818 0.003641 -0.291565 -0.137339 -0.143391 -0.346044 -0.272510 0.066534 -0.117709 -0.432146 0.259660 -0.476545 -0.635716 0.672362 -0.384978 -0.739133 -0.317954 0.199586 0.171749 0.171659 0.160699 0.157358 0.363119 0.153472 0.147491 0.147394 0.155905 0.155659 0.150634 0.175192 0.181234 0.218368 0.173950 0.177539 0.186583 0.163772 -0.00000 -19.18701 -19.18637 -19.16799 -19.16451 -14.57492 -14.56157 -14.34350 -10.27033 -10.24759 -10.24613 -10.22738 -10.21305 -10.20187 -10.20068 -10.17660 -10.16885 -10.16605 -10.16542 -10.15300 -10.15223 -1.26268 -1.23923 -1.08757 -1.06274 -0.97035 -0.90038 -0.85264 -0.82371 -0.79491 -0.75755 -0.75167 -0.73150 -0.70490 -0.67987 -0.66542 -0.62547 -0.61225 -0.60848 -0.58786 -0.57780 -0.55531 -0.54786 -0.54596 -0.54309 -0.52997 -0.52000 -0.50621 -0.47594 -0.46509 -0.45239 -0.44881 -0.43958 -0.42069 -0.41314 -0.40977 -0.40818 -0.40078 -0.39441 -0.38498 -0.38068 -0.37496 -0.36249 -0.35065 -0.34748 -0.34363 -0.34024 -0.33904 -0.33638 -0.33265 -0.32990 -0.31964 -0.31066 -0.30313 -0.28154 -0.23014 -0.11056 -0.10704 -0.02654 -0.01601 0.00347 0.01439 0.02083 0.02408 0.03116 0.03438 0.04385 0.04481 0.05062 0.05319 0.05886 0.05933 0.06510 0.06837 0.07371 0.08039 0.08398 0.08615 0.09219 0.09595 0.09743 0.10422 0.10719 0.10870 0.11250 0.11646 0.12008 0.12395 0.12661 0.13292 0.13742 0.13846 0.14132 0.14457 0.14731 0.14961 0.15786 0.16000 0.16186 0.16603 0.17055 0.17811 0.18069 0.18271 0.18571 0.18719 0.19413 0.19519 0.19801 0.20221 0.20320 0.21073 0.21224 0.21457 0.21697 0.22089 0.22448 0.22530 0.23043 0.23099 0.23317 0.23545 0.24145 0.24535 0.24563 0.24770 0.25087 0.25281 0.25476 0.26012 0.26327 0.26760 0.26953 0.27033 0.27541 0.27743 0.28506 0.28688 0.29003 0.29386 0.29579 0.30249 0.30806 0.30975 0.31658 0.31895 0.32166 0.32658 0.33335 0.33571 0.34167 0.34695 0.34952 0.36128 0.36371 0.36657 0.36992 0.37195 0.37412 0.38552 0.38979 0.39479 0.39645 0.40059 0.40795 0.41270 0.42233 0.42435 0.43599 0.44177 0.44691 0.45184 0.45427 0.45813 0.46360 0.47078 0.48106 0.49763 0.51044 0.52305 0.52380 0.52942 0.53183 0.54066 0.54662 0.55419 0.56820 0.57260 0.57573 0.57978 0.59207 0.59658 0.59914 0.61546 0.61973 0.62796 0.62967 0.64722 0.65310 0.66077 0.66217 0.66617 0.67219 0.67559 0.67895 0.68361 0.68899 0.69507 0.69593 0.70220 0.70610 0.71502 0.71926 0.72605 0.73111 0.73421 0.74537 0.74949 0.75517 0.76708 0.76857 0.77768 0.78200 0.78878 0.80259 0.80605 0.81367 0.81515 0.83779 0.84660 0.85319 0.86963 0.87695 0.88400 0.89185 0.90417 0.91782 0.92151 0.92731 0.93725 0.95165 0.95631 0.97025 0.97311 0.98332 0.98979 1.00216 1.00975 1.02973 1.03675 1.04356 1.04846 1.06044 1.06756 1.08324 1.10025 1.10770 1.13027 1.13978 1.14565 1.15449 1.16407 1.17088 1.17912 1.18055 1.19457 1.19888 1.21183 1.21533 1.22357 1.22944 1.24576 1.26267 1.26739 1.29127 1.29730 1.30921 1.32390 1.33331 1.34563 1.35628 1.37416 1.38715 1.40759 1.43589 1.43887 1.46389 1.46728 1.47961 1.48888 1.49244 1.50129 1.50237 1.51016 1.52462 1.53837 1.54769 1.55567 1.56641 1.56771 1.56942 1.57512 1.58105 1.58692 1.59445 1.60028 1.60603 1.61210 1.62678 1.63201 1.63666 1.64239 1.64667 1.66367 1.66894 1.67654 1.68639 1.69165 1.70143 1.71247 1.71592 1.72053 1.72708 1.73691 1.74416 1.75055 1.75887 1.76571 1.77230 1.79047 1.79318 1.79720 1.80016 1.82618 1.82908 1.83769 1.84536 1.86176 1.86636 1.87946 1.89578 1.89994 1.91678 1.93023 1.93979 1.95250 1.96149 1.98727 2.02009 2.02387 2.02908 2.04777 2.05680 2.07493 2.08571 2.10689 2.10889 2.13108 2.13633 2.15809 2.16611 2.18036 2.20336 2.20788 2.21872 2.22468 2.24268 2.25247 2.26827 2.27941 2.28543 2.29354 2.29849 2.31871 2.33095 2.33970 2.35217 2.36161 2.38192 2.40225 2.41773 2.43259 2.44403 2.44797 2.46895 2.47390 2.48297 2.49913 2.50400 2.52322 2.52549 2.54064 2.54902 2.55833 2.57164 2.58043 2.59717 2.60116 2.60712 2.61354 2.61979 2.63400 2.63550 2.64375 2.65400 2.66733 2.67787 2.69453 2.70283 2.71244 2.72012 2.73176 2.75028 2.75784 2.76774 2.77385 2.78323 2.78978 2.79911 2.80934 2.81029 2.82526 2.83535 2.83977 2.84822 2.85670 2.87231 2.88143 2.88938 2.89946 2.90968 2.92288 2.92900 2.94598 2.96145 2.97909 2.98793 2.99932 3.02585 3.02964 3.04048 3.07467 3.10683 3.13275 3.14563 3.16574 3.16980 3.17763 3.18467 3.22877 3.26165 3.26828 3.30596 3.32848 3.33876 3.34746 3.35999 3.38483 3.39909 3.42484 3.45436 3.49543 3.56175 3.56889 3.58596 3.62262 3.67695 3.70992 3.73785 3.78375 3.78796 3.80811 3.81383 3.81712 3.82666 3.83360 3.83436 3.84527 3.84982 3.85486 3.86318 3.88319 3.94021 4.00516 4.03930 4.07748 4.14656 4.17933 4.26738 4.27381 4.36629 4.38319 4.51457 4.53119 4.68559 4.74403 4.81766 4.85306 5.01079 5.04948 5.06226 5.07953 5.09081 5.10870 5.13308 5.20072 5.24545 5.68826 5.75731 6.22866 6.23646 23.56075 23.83269 23.86038 23.90423 23.90806 23.91937 23.93839 23.96214 23.99592 24.00519 24.01176 24.05308 24.14910 35.38320 35.40861 35.68872 49.89044 49.89444 49.97184 49.99196 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060181 0.033673 -0.143233 -0.092912 0.037618 -0.288675 -0.154439 -0.162302 -0.324116 -0.259925 0.045251 -0.101849 -0.483367 0.199237 -0.477753 -0.642079 0.669274 -0.304575 -0.710072 -0.317640 0.201498 0.170643 0.171337 0.162123 0.156647 0.356832 0.154170 0.148145 0.148508 0.156502 0.156642 0.152575 0.177854 0.183737 0.218579 0.171492 0.176905 0.187460 0.166055 -0.00000 1.31304640e+00 -1.13225332e+00 8.24734555e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3374 -2.8779 2.0963 4.8801 -93.2261 -152.1680 -124.3605 -4.5736 -3.2073 0.3245 30.0254 -28.9165 -1.1089 -4.5736 -3.2073 0.3245 44.7987 -65.3619 4.5008 17.0195 -18.9107 5.1509 0.8201 7.3168 7.2814 0.2291 -3654.6228 -2937.3924 -828.1943 -17.9084 1.8345 -56.7166 28.0099 -5.3056 -21.6217 -1032.3474 -810.1568 -568.8254 -11.9293 -16.5205 -5.9727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -972.1284869 5.7E-9 5.271E-6 19.9982079,-19.1405307,-0.8576772,-10.3829185,-2.5530373,-0.265039 C01 [X(C13H19N3O4)] -0.9260567 1.2471314 1.1284315 -0.000002230 -0.000000263 -0.000001400 0.000001154 0.000005429 0.000004187 -0.000010865 0.000000043 0.000008867 0.000009891 0.000001439 0.000001670 0.000013322 -0.000002129 -0.000006596 -0.000003191 -0.000002805 -0.000010967 0.000011954 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5556,2.5148,-1.2008;.5654,2.8504,.9377;.2881,-2.8915,-1.0756;-1.5469,-3.5345,-.1285;1.1527,-.4185,-.6386;.2284,2.2214,-.0575;-.772,-2.6359,-.4738;2.3688,.1834,-.0371;3.5765,-.3199,-.8366;2.4485,-.1259,1.4712;-.1348,-.2212,-.2541;-.6507,1.0499,.1217;-1.1039,-1.2706,-.174;-1.9449,1.3093,.5563;3.5892,.1713,-2.2855;2.4739,-1.6143,1.8246;-2.8524,.2215,.6427;-2.413,-1.0296,.2681;-2.4189,2.6957,.8958;-4.2704,.4256,1.1077;2.3476,1.2654,-.1594;4.4769,.0261,-.3197;3.6037,-1.4151,-.8129;1.5955,.352,1.9648;3.3444,.3703,1.8595;1.3101,-1.3667,-.9601;4.4848,-.1799,-2.8063;2.7184,-.1904,-2.8393;3.5809,1.2652,-2.329;3.3597,-2.1147,1.424;2.4836,-1.7461,2.9103;1.5924,-2.135,1.4381;-3.0929,-1.8693,.3107;-3.4332,2.8489,.5244;-2.4471,2.8216,1.9835;-1.79,3.4842,.4865;-4.3034,.9354,2.075;-4.8405,1.0367,.4002;-4.7815,-.533,1.2108; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization pendimethalin CONF7 octanol EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5556,2.5148,-1.2008;.5654,2.8504,.9377;.2881,-2.8915,-1.0756;-1.5469,-3.5345,-.1285;1.1527,-.4185,-.6386;.2284,2.2214,-.0575;-.772,-2.6359,-.4738;2.3688,.1834,-.0371;3.5765,-.3199,-.8366;2.4485,-.1259,1.4712;-.1348,-.2212,-.2541;-.6507,1.0499,.1217;-1.1039,-1.2706,-.174;-1.9449,1.3093,.5563;3.5892,.1713,-2.2855;2.4739,-1.6143,1.8246;-2.8524,.2215,.6427;-2.413,-1.0296,.2681;-2.4189,2.6957,.8958;-4.2704,.4256,1.1077;2.3476,1.2654,-.1594;4.4769,.0261,-.3197;3.6037,-1.4151,-.8129;1.5955,.352,1.9648;3.3444,.3703,1.8595;1.3101,-1.3667,-.9601;4.4848,-.1799,-2.8063;2.7184,-.1904,-2.8393;3.5809,1.2652,-2.329;3.3597,-2.1147,1.424;2.4836,-1.7461,2.9103;1.5924,-2.135,1.4381;-3.0929,-1.8693,.3107;-3.4332,2.8489,.5244;-2.4471,2.8216,1.9835;-1.79,3.4842,.4865;-4.3034,.9354,2.075;-4.8405,1.0367,.4002;-4.7815,-.533,1.2108; Optimization pendimethalin CONF7 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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/3_herbicides/pendimethalin/gaussian/octanol/CONF7/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 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2249 1.2247 1.2454 1.2358 1.4842 1.3582 1.0135 1.4756 1.4367 1.5333 1.5417 1.0891 1.5299 1.0944 1.0958 1.53 1.0954 1.0953 1.4224 1.4307 1.3896 1.4026 1.4193 1.5039 1.0939 1.0936 1.0948 1.0933 1.0937 1.0943 1.3778 1.5063 1.0813 1.0909 1.0953 1.0885 1.0939 1.095 1.0912 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.0883 112.3806 111.8977 124.196 117.5625 118.2291 121.2982 119.506 119.1958 107.5111 110.9454 109.966 113.7985 106.4312 108.0711 113.2652 107.3343 109.6519 109.8165 109.9484 106.5784 114.9623 108.2459 107.3541 109.4677 110.1978 106.2311 123.2635 123.4651 113.2689 117.4718 116.4003 125.9617 121.9288 116.4078 121.5867 118.1245 122.4253 119.4266 110.7703 111.5152 110.9988 107.7394 107.9451 107.7157 111.9649 110.2825 111.5875 107.539 107.7831 107.4839 118.3944 121.1214 120.475 122.6396 117.7637 119.5967 110.2211 109.7732 113.6267 107.3379 107.9014 107.756 111.3793 111.4877 110.5515 107.1886 108.1648 107.9078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 -178.7777 56.2041 -63.2973 36.4464 -88.5718 151.9267 41.0381 -138.3464 -174.0476 6.5679 64.1574 -111.4394 -117.0649 67.3384 -14.9775 168.1598 165.0382 -11.8245 65.3337 -173.2825 -57.8879 -171.3794 -49.9955 65.3991 -52.4638 68.92 -175.6854 58.8325 -63.8881 -178.1789 -62.5622 174.7172 60.4264 179.4623 56.7417 -57.5491 177.8819 -62.1321 57.9783 57.9042 177.8901 -61.9994 -59.0601 60.9258 -178.9637 62.9362 -177.3629 -57.9772 -175.001 -55.3001 64.0856 -58.5183 61.1826 -179.4317 6.6516 -178.2223 -173.9074 1.2188 1.2913 177.9925 -178.1485 -1.4473 175.2526 -2.9676 0.0802 -178.14 177.3032 -2.7169 0.4289 -179.5912 -1.2074 179.8905 177.0678 -1.8343 139.2712 -102.7012 18.028 -38.9267 79.101 -160.1699 0.9757 -179.0038 179.8852 -0.0943 -53.6445 66.0364 -173.9303 127.476 -112.843 7.1903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00154 0.00183 0.00276 0.00328 0.00401 0.00447 0.00562 0.00690 0.00877 0.01412 0.01532 0.01598 0.01744 0.01793 0.02026 0.02382 0.02646 0.02922 0.03427 0.03715 0.03798 0.03872 0.03931 0.04330 0.04498 0.04523 0.04544 0.04643 0.05345 0.05549 0.05640 0.05743 0.05866 0.05989 0.07234 0.07394 0.10501 0.10727 0.10872 0.11160 0.12024 0.12038 0.12106 0.12107 0.12382 0.13047 0.14144 0.14356 0.14536 0.14695 0.15288 0.15867 0.15950 0.15987 0.16509 0.17506 0.17904 0.18983 0.19223 0.19571 0.20153 0.21291 0.21387 0.21870 0.22421 0.22920 0.23384 0.23845 0.26620 0.27174 0.28186 0.29165 0.30365 0.31133 0.31288 0.32008 0.32576 0.32647 0.32859 0.32892 0.32977 0.33150 0.33216 0.33253 0.33376 0.33521 0.33554 0.33766 0.34093 0.34212 0.34301 0.34460 0.34879 0.34951 0.35432 0.36343 0.36520 0.39649 0.41602 0.45310 0.45866 0.47933 0.49537 0.51066 0.53337 0.54845 0.66543 0.69415 0.77020 0.91756 Angle between quadratic step and forces= 76.65 degrees. 1 2 0.00031092 0.00000005 0.00000003 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 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 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31466 2.31428 2.35354 2.33541 2.80481 2.56661 1.91515 2.78841 2.71489 2.89756 2.91345 2.05813 2.89111 2.06812 2.07076 2.89132 2.07001 2.06988 2.68792 2.70357 2.62603 2.65051 2.68206 2.84201 2.06716 2.06653 2.06884 2.06609 2.06683 2.06791 2.60374 2.84642 2.04344 2.06159 2.06987 2.05701 2.06727 2.06923 2.06202 2.21811 1.96141 1.95298 2.16763 2.05185 2.06349 2.11705 2.08577 2.08036 1.87642 1.93636 1.91927 1.98616 1.85757 1.88620 1.97685 1.87334 1.91379 1.91666 1.91896 1.86014 2.00647 1.88925 1.87368 1.91057 1.92331 1.85408 2.15135 2.15487 1.97691 2.05027 2.03157 2.19845 2.12806 2.03170 2.12209 2.06166 2.13672 2.08439 1.93331 1.94631 1.93729 1.88041 1.88400 1.87999 1.95416 1.92479 1.94757 1.87691 1.88117 1.87595 2.06637 2.11397 2.10268 2.14046 2.05536 2.08736 1.92372 1.91590 1.98316 1.87340 1.88324 1.88070 1.94393 1.94583 1.92949 1.87079 1.88783 1.88335 -3.12026 0.98095 -1.10475 0.63611 -1.54587 2.65162 0.71625 -2.41460 -3.03770 0.11463 1.11976 -1.94498 -2.04317 1.17528 -0.26141 2.93494 2.88046 -0.20638 1.14029 -3.02435 -1.01033 -2.99113 -0.87259 1.14143 -0.91567 1.20288 -3.06629 1.02682 -1.11506 -3.10981 -1.09192 3.04939 1.05464 3.13221 0.99033 -1.00442 3.10462 -1.08441 1.01191 1.01062 3.10477 -1.08209 -1.03079 1.06336 -3.12351 1.09844 -3.09557 -1.01189 -3.05434 -0.96517 1.11851 -1.02134 1.06784 -3.13167 0.11609 -3.11057 -3.03526 0.02127 0.02254 3.10656 -3.10928 -0.02526 3.05874 -0.05179 0.00140 -3.10913 3.09453 -0.04742 0.00749 -3.13446 -0.02107 3.13968 3.09042 -0.03202 2.43074 -1.79247 0.31465 -0.67940 1.38057 -2.79549 0.01703 -3.12421 3.13959 -0.00165 -0.93627 1.15255 -3.03566 2.22488 -1.96948 0.12549 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00006 -0.00001 0.00002 0.00011 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00005 0.00001 -0.00003 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 -0.00002 -0.00000 -0.00000 0.00002 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00009 -0.00007 0.00020 0.00017 0.00018 0.00035 0.00035 0.00009 0.00009 -0.00001 -0.00005 0.00001 -0.00003 -0.00029 -0.00031 -0.00029 -0.00031 0.00006 0.00007 0.00007 0.00010 0.00010 0.00011 0.00008 0.00008 0.00009 -0.00013 -0.00011 -0.00011 -0.00015 -0.00013 -0.00013 -0.00014 -0.00012 -0.00012 0.00016 0.00017 0.00016 0.00016 0.00017 0.00015 0.00015 0.00016 0.00015 -0.00039 -0.00038 -0.00038 -0.00041 -0.00041 -0.00041 -0.00041 -0.00040 -0.00040 -0.00011 -0.00006 -0.00011 -0.00007 0.00003 0.00006 0.00004 0.00006 0.00006 0.00006 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00005 0.00002 -0.00013 -0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00005 -0.00005 -0.00002 -0.00002 -0.00016 -0.00018 -0.00017 -0.00020 -0.00021 -0.00020 2.31465 2.31429 2.35349 2.33538 2.80481 2.56667 1.91515 2.78843 2.71500 2.89756 2.91345 2.05813 2.89111 2.06812 2.07076 2.89131 2.07002 2.06988 2.68790 2.70351 2.62605 2.65048 2.68204 2.84201 2.06716 2.06653 2.06883 2.06609 2.06683 2.06791 2.60376 2.84641 2.04344 2.06159 2.06987 2.05701 2.06727 2.06923 2.06202 2.21800 1.96139 1.95298 2.16763 2.05187 2.06347 2.11708 2.08576 2.08035 1.87642 1.93639 1.91926 1.98617 1.85757 1.88618 1.97683 1.87335 1.91379 1.91667 1.91896 1.86014 2.00647 1.88923 1.87369 1.91057 1.92332 1.85409 2.15133 2.15491 1.97690 2.05026 2.03157 2.19845 2.12804 2.03168 2.12213 2.06165 2.13673 2.08439 1.93332 1.94630 1.93729 1.88041 1.88400 1.87999 1.95416 1.92480 1.94756 1.87691 1.88116 1.87595 2.06637 2.11396 2.10269 2.14044 2.05538 2.08736 1.92372 1.91590 1.98317 1.87339 1.88324 1.88070 1.94393 1.94583 1.92949 1.87079 1.88783 1.88335 -3.12031 0.98086 -1.10482 0.63631 -1.54570 2.65181 0.71660 -2.41425 -3.03762 0.11473 1.11975 -1.94503 -2.04316 1.17525 -0.26170 2.93463 2.88017 -0.20669 1.14035 -3.02428 -1.01026 -2.99103 -0.87248 1.14154 -0.91559 1.20297 -3.06620 1.02669 -1.11517 -3.10992 -1.09206 3.04926 1.05451 3.13207 0.99021 -1.00454 3.10479 -1.08424 1.01207 1.01077 3.10494 -1.08194 -1.03064 1.06352 -3.12336 1.09805 -3.09595 -1.01228 -3.05476 -0.96558 1.11810 -1.02174 1.06744 -3.13207 0.11598 -3.11063 -3.03537 0.02121 0.02257 3.10661 -3.10924 -0.02520 3.05879 -0.05174 0.00141 -3.10912 3.09454 -0.04741 0.00748 -3.13446 -0.02103 3.13970 3.09046 -0.03200 2.43061 -1.79262 0.31452 -0.67953 1.38043 -2.79562 0.01698 -3.12426 3.13957 -0.00167 -0.93644 1.15238 -3.03582 2.22468 -1.96969 0.12529 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000002 0.001643 0.000311 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.867311e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2249 1.2247 1.2454 1.2358 1.4842 1.3582 1.0135 1.4756 1.4367 1.5333 1.5417 1.0891 1.5299 1.0944 1.0958 1.53 1.0954 1.0953 1.4224 1.4307 1.3896 1.4026 1.4193 1.5039 1.0939 1.0936 1.0948 1.0933 1.0937 1.0943 1.3778 1.5063 1.0813 1.0909 1.0953 1.0885 1.0939 1.095 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.0883 112.3806 111.8977 124.196 117.5625 118.2291 121.2982 119.506 119.1958 107.5111 110.9454 109.966 113.7985 106.4312 108.0711 113.2652 107.3343 109.6519 109.8165 109.9484 106.5784 114.9623 108.2459 107.3541 109.4677 110.1978 106.2311 123.2635 123.4651 113.2689 117.4718 116.4003 125.9617 121.9288 116.4078 121.5867 118.1245 122.4253 119.4266 110.7703 111.5152 110.9988 107.7394 107.9451 107.7157 111.9649 110.2825 111.5875 107.539 107.7831 107.4839 118.3944 121.1214 120.475 122.6396 117.7637 119.5967 110.2211 109.7732 113.6267 107.3379 107.9014 107.756 111.3793 111.4877 110.5515 107.1886 108.1648 107.9078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 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 14 14 14 14 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 -178.7777 56.2041 -63.2973 36.4464 -88.5718 151.9267 41.0381 -138.3464 -174.0476 6.5679 64.1574 -111.4394 -117.0649 67.3384 -14.9775 168.1598 165.0382 -11.8245 65.3337 -173.2825 -57.8879 -171.3794 -49.9955 65.3991 -52.4638 68.92 -175.6854 58.8325 -63.8881 -178.1789 -62.5622 174.7172 60.4264 179.4623 56.7417 -57.5491 177.8819 -62.1321 57.9783 57.9042 177.8901 -61.9994 -59.0601 60.9258 -178.9637 62.9362 -177.3629 -57.9772 -175.001 -55.3001 64.0856 -58.5183 61.1826 -179.4317 6.6516 -178.2223 -173.9074 1.2188 1.2913 177.9925 -178.1485 -1.4473 175.2526 -2.9676 0.0802 -178.14 177.3032 -2.7169 0.4289 -179.5912 -1.2074 179.8905 177.0678 -1.8343 139.2712 -102.7012 18.028 -38.9267 79.101 -160.1699 0.9757 -179.0038 179.8852 -0.0943 -53.6445 66.0364 -173.9303 127.476 -112.843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 872 574 75 75 1697.7003794362 39 39 39 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 -0.0456736253 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.164768 0.000000 5.414339 6.090900 0.000000 6.493440 6.809217 2.162776 0.000000 3.045874 3.676390 2.655909 4.154215 0.000000 1.224865 1.224662 5.213559 6.023872 2.856823 0.000000 5.368481 5.820669 1.245439 1.235843 2.940795 4.976653 0.000000 3.174517 3.363829 3.855209 5.400355 1.484241 2.955546 4.243065 0.000000 4.158641 4.718655 4.181388 6.089711 2.433845 4.274939 4.940132 1.533324 0.000000 4.206705 3.562168 4.336092 5.490047 2.493178 3.574336 4.522679 1.541731 2.576012 0.000000 2.976391 3.368309 2.825574 3.603831 1.358191 2.477276 2.506955 2.545386 3.758086 3.107945 0.000000 2.313045 2.320898 4.224849 4.677904 2.446855 1.475564 3.735576 3.145429 4.545817 3.578987 1.422388 0.000000 4.258880 4.583150 2.318961 2.307257 2.456516 3.739359 1.436656 3.767317 4.821768 4.078797 1.430667 2.382814 0.000000 3.285298 2.970193 5.029515 4.908190 3.742868 2.435539 4.242847 4.497569 5.922916 4.711623 2.505150 1.389638 2.810141 0.000000 3.983961 5.168224 4.662838 6.690709 2.999436 4.523530 5.493869 2.558294 1.529910 3.937263 4.260227 4.954208 5.344485 6.324411 0.000000 5.466557 4.935852 3.849669 4.865001 3.040215 4.826770 4.106357 2.590154 3.158076 1.530021 3.614865 4.445408 4.112554 5.448176 4.617927 0.000000 4.502436 4.321963 4.743942 4.050478 4.253499 3.739102 3.706616 5.265369 6.619051 5.376481 2.895703 2.409334 2.439334 1.419284 7.076093 5.756420 0.000000 4.851070 4.936943 3.545120 2.679962 3.729625 4.201390 2.413223 4.942689 6.131759 5.089062 2.473090 2.729713 1.402590 2.402641 6.632495 5.162044 1.377840 0.000000 3.643651 2.988619 6.513830 6.373747 4.980921 2.853405 5.745745 5.486709 6.931087 5.655466 3.879104 2.536556 4.313368 1.503927 7.251989 6.586231 2.524591 3.777749 0.000000 5.743216 5.412381 6.045596 4.962669 5.759603 4.982163 4.910481 6.741558 8.118535 6.751343 4.401808 3.803177 3.814000 2.548147 8.564639 7.082464 1.506260 2.504471 2.937057 0.000000 2.420109 2.625282 4.728707 6.181212 2.119692 2.327103 5.005079 1.089115 2.117073 2.145885 2.895094 3.019196 4.283078 4.352013 2.694258 3.499332 5.364033 5.302189 5.087121 6.790384 0.000000 4.727276 4.985725 5.160450 7.000068 3.368927 4.789376 5.887366 2.132780 1.094403 2.710076 4.618854 5.247469 5.731364 6.607127 2.161845 3.361692 7.394775 6.995080 7.493754 8.872039 2.468915 0.000000 4.988571 5.521791 3.638986 5.611512 2.651546 5.018708 4.555440 2.163788 1.095798 2.865874 3.964129 5.005009 4.752979 6.331238 2.164563 2.876182 6.817468 6.125202 7.489317 8.311363 3.031488 1.755803 0.000000 3.972474 2.890962 4.633974 5.418623 2.750987 3.074643 4.525438 2.152757 3.496330 1.095403 2.871615 2.988252 3.807109 3.928704 4.698228 2.158241 4.642013 4.566796 4.769749 5.928632 2.431572 3.691617 3.856371 0.000000 4.662889 3.837111 5.347483 6.566961 3.415660 4.100183 5.605969 2.141050 2.792758 1.095335 4.113720 4.409472 5.159038 5.527893 4.157019 2.167479 6.316911 6.135204 6.289054 7.652098 2.423030 2.479884 3.224390 1.752256 0.000000 3.961497 4.684034 1.839244 3.681513 1.013456 3.854762 2.486449 2.091779 2.499526 2.957464 1.974458 3.294747 2.540630 4.478394 3.052288 3.028254 4.734704 3.934948 5.818321 6.215348 2.940326 3.518353 2.298827 3.404533 3.886660 0.000000 5.027740 6.209862 5.287761 7.403066 3.982256 5.607080 6.253473 3.503980 2.173520 4.737719 5.277940 6.038180 6.273173 7.407197 1.093894 5.248464 8.117304 7.599584 8.344825 9.609383 3.696299 2.495178 2.505120 5.603142 4.834579 3.859468 0.000000 3.831523 5.305428 4.038890 6.060030 2.710355 4.444663 4.874236 2.848501 2.182584 4.319339 3.850323 4.653685 4.783380 5.960342 1.093562 4.882502 6.582307 6.057314 6.976543 8.049939 3.072208 3.080219 2.527804 4.963334 4.773364 2.626413 1.766760 0.000000 3.462255 4.719953 5.448986 7.360278 3.404157 4.160960 6.132498 2.809307 2.177056 4.202224 4.507938 4.894821 5.746496 6.233940 1.094780 5.173915 7.162913 6.923722 6.960164 8.611597 2.495629 2.524983 3.079424 4.817996 4.289581 3.735920 1.770059 1.767209 0.000000 6.015449 5.718095 4.035607 5.338557 3.464411 5.549951 4.576466 2.897964 2.894673 2.188088 4.314275 5.272045 4.815547 6.373056 4.363395 1.093329 6.682634 5.986445 7.537286 8.048067 3.867433 2.978591 2.356460 3.080552 2.522968 3.231776 4.785935 4.721221 5.055491 0.000000 6.226897 5.357064 4.692495 5.355120 4.016039 5.443818 4.779435 3.524692 4.155481 2.167339 4.381192 5.041652 4.754886 5.872730 5.647576 1.093719 6.122590 5.609956 6.915350 7.320008 4.302442 4.188879 3.902090 2.466757 2.514844 4.062159 6.255973 5.960932 6.141838 1.764173 0.000000 5.446099 5.114619 2.931232 3.777303 2.729902 4.803735 3.081696 2.855524 3.522152 2.184136 3.083756 4.112012 3.258240 5.015391 4.813655 1.094291 5.093335 4.316781 6.302416 6.406172 3.832138 4.010035 3.103281 2.542227 3.086077 2.534042 5.495716 4.831652 5.450341 1.767385 1.764327 0.000000 5.900604 6.004342 3.794446 2.314317 4.586048 5.282103 2.567098 5.845102 6.942533 5.924003 3.433018 3.810781 2.132972 3.388528 7.453599 5.774642 2.130599 1.081340 4.651411 2.699656 6.296595 7.828976 6.805436 5.445312 6.989606 4.610268 8.366136 6.820025 7.831580 6.552525 6.153913 4.826412 0.000000 4.358647 4.019871 7.025615 6.688240 5.749732 3.760208 6.177482 6.409597 7.812109 6.658854 4.572818 3.337715 4.783706 2.141532 8.023671 7.516968 2.693480 4.018593 1.090946 2.629445 6.032595 8.440966 8.335916 5.796237 7.339074 6.517188 9.108317 7.641534 7.736104 8.461063 7.862257 7.136613 4.735318 0.000000 4.387538 3.189031 7.034098 6.758048 5.507586 3.418264 6.215214 5.851188 7.355719 5.737425 4.428590 3.135645 4.817200 2.139180 7.854096 6.627194 2.953435 4.216090 1.095327 3.135667 5.477548 7.814221 7.898244 4.737270 6.290204 6.350105 8.944471 7.682071 7.573507 7.641946 6.784926 6.417468 5.021950 1.761279 0.000000 3.047695 2.480533 6.885303 7.049800 5.015674 2.442204 6.278051 5.335236 6.709756 5.653953 4.125298 2.712305 4.849268 2.181484 6.898957 6.779828 3.434889 4.561799 1.088524 3.986699 4.739164 7.202921 7.401565 4.843225 6.159821 5.935863 7.977558 6.699927 6.457389 7.664555 7.175932 6.627342 5.512604 1.762126 1.764040 0.000000 6.069226 5.354060 6.756694 5.695091 6.242344 5.170944 5.632211 7.038832 8.493927 6.861480 4.913206 4.143747 4.490142 2.829984 9.049436 7.245426 2.160301 3.271053 2.835550 1.093950 7.024085 9.146350 8.739997 5.928674 7.671742 6.784063 10.114556 8.644272 9.036983 8.273444 7.345200 6.677908 3.527666 2.612175 2.647994 3.916254 0.000000 5.819458 5.727353 6.626510 5.658922 6.254293 5.225592 5.550192 7.272808 8.614906 7.458479 4.914665 4.199054 4.428959 2.912597 8.889497 7.909347 2.162437 3.190557 2.976923 1.094991 7.213512 9.399699 8.876256 6.658729 8.340709 6.742188 9.935985 8.314877 8.855602 8.844355 8.227233 7.247065 3.392182 2.297906 3.379514 3.912006 1.761735 0.000000 6.602208 6.333316 6.040688 4.611417 6.216778 5.856095 4.830732 7.293615 8.607739 7.246124 4.882033 4.555733 3.998253 3.445081 9.098846 7.361148 2.147893 2.597083 4.013123 1.091175 7.479003 9.400674 8.670902 6.482050 8.201664 6.520371 10.105721 8.530425 9.257061 8.296093 7.559177 6.576078 2.333869 3.704949 4.159279 5.060792 1.769649 1.767613 0.000000 C13H19N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3548,-2.5119,-1.338;.1102,-2.9607,.728;-.9115,2.8466,-.7985;.9516,3.7381,-.157;-1.2777,.243,-.4236;.1421,-2.2303,-.2545;.2731,2.7416,-.4286;-2.2424,-.588,.3392;-3.6475,-.2534,-.1755;-2.0698,-.3796,1.857;.0751,.2456,-.3035;.8463,-.9385,-.1413;.8658,1.4379,-.3146;2.2251,-.9986,.0212;-3.8696,-.6597,-1.6336;-2.2559,1.0615,2.3361;2.9514,.2207,.0309;2.2577,1.398,-.1461;2.9664,-2.3012,.1457;4.4475,.2344,.2049;-2.0778,-1.6425,.1222;-4.3631,-.7745,.468;-3.8394,.8185,-.0526;-1.0723,-.7325,2.1404;-2.7831,-1.0407,2.3608;-1.6409,1.1669,-.6272;-4.8939,-.4371,-1.9466;-3.1923,-.1262,-2.3062;-3.7001,-1.7324,-1.7722;-3.2701,1.426,2.1519;-2.0714,1.1302,3.412;-1.56,1.7442,1.8389;2.7936,2.3371,-.1582;3.8986,-2.2601,-.4196;3.2281,-2.4798,1.1942;2.3994,-3.1612,-.206;4.7497,-.3146,1.1016;4.9545,-.2318,-.6462;4.8135,1.2585,.2936; 0.4139557 0.3115186 0.2146022 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= 554 RedAO= T EigKep= 1.76D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.47D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.128486902682 -972.128486903 1 9.682021998967e+02 -5.662608559780e+03 2.024617260479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.56D-14 1.00D-09 XBig12= 3.79D+02 1.29D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.56D-14 1.00D-09 XBig12= 8.49D+01 2.20D+00. 117 vectors produced by pass 2 Test12= 3.56D-14 1.00D-09 XBig12= 6.04D-01 1.00D-01. 117 vectors produced by pass 3 Test12= 3.56D-14 1.00D-09 XBig12= 2.67D-03 6.17D-03. 117 vectors produced by pass 4 Test12= 3.56D-14 1.00D-09 XBig12= 7.18D-06 2.36D-04. 98 vectors produced by pass 5 Test12= 3.56D-14 1.00D-09 XBig12= 1.13D-08 7.17D-06. 37 vectors produced by pass 6 Test12= 3.56D-14 1.00D-09 XBig12= 1.45D-11 2.63D-07. 3 vectors produced by pass 7 Test12= 3.56D-14 1.00D-09 XBig12= 1.91D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 723 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.369 0.717 342.670 17.914 -12.069 203.006 361.444 5.429 384.353 32.572 -16.883 243.396 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31794S 2023-02-24T20:23:53.000 -19.18701 -19.18637 -19.16799 -19.16451 -14.57492 -14.56157 -14.34350 -10.27033 -10.24759 -10.24613 -10.22738 -10.21305 -10.20187 -10.20068 -10.17660 -10.16885 -10.16605 -10.16542 -10.15300 -10.15223 -1.26268 -1.23924 -1.08757 -1.06274 -0.97035 -0.90038 -0.85264 -0.82371 -0.79491 -0.75755 -0.75167 -0.73150 -0.70490 -0.67987 -0.66542 -0.62547 -0.61225 -0.60848 -0.58786 -0.57780 -0.55531 -0.54786 -0.54596 -0.54309 -0.52997 -0.52000 -0.50621 -0.47594 -0.46509 -0.45239 -0.44881 -0.43958 -0.42069 -0.41314 -0.40977 -0.40818 -0.40078 -0.39441 -0.38498 -0.38068 -0.37496 -0.36249 -0.35065 -0.34748 -0.34363 -0.34024 -0.33904 -0.33638 -0.33265 -0.32990 -0.31964 -0.31066 -0.30313 -0.28154 -0.23014 -0.11056 -0.10704 -0.02654 -0.01601 0.00347 0.01439 0.02083 0.02408 0.03116 0.03438 0.04385 0.04481 0.05062 0.05319 0.05886 0.05933 0.06510 0.06837 0.07371 0.08039 0.08398 0.08615 0.09219 0.09595 0.09743 0.10422 0.10719 0.10870 0.11250 0.11646 0.12008 0.12395 0.12661 0.13292 0.13742 0.13846 0.14132 0.14457 0.14731 0.14961 0.15786 0.16000 0.16186 0.16603 0.17055 0.17811 0.18069 0.18271 0.18571 0.18719 0.19413 0.19519 0.19801 0.20221 0.20320 0.21073 0.21224 0.21457 0.21697 0.22089 0.22448 0.22530 0.23043 0.23099 0.23317 0.23545 0.24145 0.24535 0.24563 0.24770 0.25087 0.25281 0.25476 0.26012 0.26327 0.26760 0.26953 0.27033 0.27541 0.27743 0.28506 0.28688 0.29003 0.29386 0.29579 0.30249 0.30806 0.30975 0.31658 0.31895 0.32166 0.32658 0.33335 0.33571 0.34167 0.34695 0.34952 0.36128 0.36371 0.36657 0.36992 0.37195 0.37412 0.38552 0.38979 0.39479 0.39645 0.40059 0.40795 0.41270 0.42233 0.42435 0.43599 0.44177 0.44691 0.45184 0.45427 0.45813 0.46360 0.47078 0.48106 0.49763 0.51044 0.52305 0.52380 0.52942 0.53183 0.54066 0.54662 0.55419 0.56820 0.57260 0.57573 0.57978 0.59207 0.59658 0.59914 0.61546 0.61973 0.62796 0.62967 0.64722 0.65310 0.66077 0.66217 0.66617 0.67219 0.67559 0.67895 0.68361 0.68899 0.69507 0.69593 0.70220 0.70610 0.71502 0.71926 0.72605 0.73111 0.73421 0.74537 0.74949 0.75517 0.76708 0.76857 0.77768 0.78200 0.78878 0.80259 0.80605 0.81367 0.81515 0.83779 0.84660 0.85319 0.86963 0.87695 0.88400 0.89185 0.90417 0.91782 0.92151 0.92731 0.93725 0.95165 0.95631 0.97025 0.97311 0.98332 0.98979 1.00216 1.00975 1.02973 1.03675 1.04356 1.04846 1.06044 1.06756 1.08324 1.10025 1.10770 1.13027 1.13978 1.14565 1.15449 1.16407 1.17088 1.17912 1.18055 1.19457 1.19888 1.21183 1.21533 1.22357 1.22944 1.24576 1.26267 1.26739 1.29127 1.29730 1.30921 1.32390 1.33331 1.34563 1.35628 1.37416 1.38715 1.40759 1.43589 1.43887 1.46389 1.46728 1.47961 1.48888 1.49244 1.50129 1.50237 1.51016 1.52462 1.53837 1.54769 1.55567 1.56641 1.56771 1.56942 1.57512 1.58105 1.58692 1.59445 1.60028 1.60603 1.61210 1.62678 1.63201 1.63666 1.64239 1.64667 1.66367 1.66894 1.67654 1.68639 1.69165 1.70143 1.71247 1.71592 1.72053 1.72708 1.73691 1.74416 1.75055 1.75887 1.76571 1.77230 1.79047 1.79318 1.79720 1.80016 1.82618 1.82908 1.83769 1.84536 1.86176 1.86636 1.87946 1.89578 1.89994 1.91678 1.93023 1.93979 1.95250 1.96149 1.98727 2.02009 2.02387 2.02908 2.04777 2.05680 2.07493 2.08571 2.10689 2.10889 2.13108 2.13633 2.15809 2.16611 2.18036 2.20336 2.20788 2.21872 2.22468 2.24268 2.25247 2.26827 2.27941 2.28543 2.29354 2.29849 2.31871 2.33095 2.33970 2.35217 2.36161 2.38192 2.40225 2.41773 2.43259 2.44403 2.44797 2.46895 2.47390 2.48297 2.49913 2.50400 2.52322 2.52549 2.54064 2.54902 2.55833 2.57164 2.58043 2.59717 2.60116 2.60712 2.61354 2.61979 2.63400 2.63550 2.64375 2.65400 2.66733 2.67787 2.69453 2.70283 2.71244 2.72012 2.73176 2.75028 2.75784 2.76774 2.77385 2.78323 2.78978 2.79911 2.80934 2.81029 2.82526 2.83535 2.83977 2.84822 2.85670 2.87231 2.88143 2.88938 2.89946 2.90968 2.92288 2.92900 2.94598 2.96145 2.97909 2.98793 2.99932 3.02585 3.02964 3.04048 3.07467 3.10683 3.13275 3.14563 3.16574 3.16980 3.17763 3.18467 3.22877 3.26165 3.26828 3.30596 3.32848 3.33876 3.34746 3.35999 3.38483 3.39909 3.42484 3.45436 3.49543 3.56175 3.56889 3.58596 3.62262 3.67695 3.70992 3.73785 3.78375 3.78796 3.80811 3.81383 3.81712 3.82666 3.83360 3.83436 3.84527 3.84982 3.85486 3.86318 3.88319 3.94021 4.00516 4.03930 4.07748 4.14656 4.17933 4.26738 4.27381 4.36629 4.38319 4.51457 4.53119 4.68559 4.74403 4.81766 4.85306 5.01079 5.04948 5.06226 5.07953 5.09080 5.10870 5.13308 5.20072 5.24545 5.68826 5.75731 6.22866 6.23646 23.56075 23.83269 23.86038 23.90423 23.90806 23.91937 23.93839 23.96214 23.99592 24.00519 24.01176 24.05308 24.14910 35.38320 35.40861 35.68872 49.89044 49.89444 49.97184 49.99196 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060181 0.033672 -0.143233 -0.092911 0.037619 -0.288675 -0.154439 -0.162302 -0.324116 -0.259926 0.045252 -0.101849 -0.483367 0.199237 -0.477753 -0.642079 0.669274 -0.304575 -0.710072 -0.317640 0.201498 0.170643 0.171337 0.162123 0.156647 0.356832 0.154170 0.148145 0.148508 0.156502 0.156642 0.152575 0.177854 0.183737 0.218579 0.171492 0.176905 0.187460 0.166055 -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 O O O O N N N C C C C C C C C C C C C C 0.060181 0.033672 -0.143233 -0.092911 0.394451 -0.288675 -0.154439 0.039196 0.017864 0.058845 0.045252 -0.101849 -0.483367 0.199237 -0.026930 -0.176360 0.669274 -0.126721 -0.136264 0.212779 0.00000 1.31304763e+00 -1.13225359e+00 8.24732234e-01 3.31369451e+02 7.17226115e-01 3.42669563e+02 1.79143728e+01 -1.20691703e+01 2.03005777e+02 -10.9720 -3.0950 -0.0007 0.0006 0.0007 12.7792 28.0022 35.1452 52.1892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.1013 34.9493 52.1643 77.8214 82.5306 90.0657 101.0620 103.1347 109.2865 133.0882 158.3423 172.2706 199.3049 207.2119 227.0310 232.2094 240.8431 258.6397 300.5061 322.5570 347.3396 361.1125 375.2606 395.4561 406.8403 412.3858 437.4462 460.7896 537.7563 561.4208 594.8421 620.7404 658.7455 670.3200 708.2874 730.8871 763.1022 768.6330 778.3945 793.9036 803.6116 814.8947 851.4001 911.3118 917.9696 928.3384 948.4631 981.0333 1035.3107 1037.9938 1039.7873 1044.4555 1047.0351 1068.3974 1082.3762 1101.3417 1112.4518 1158.7294 1178.6632 1206.5453 1237.8919 1254.8643 1295.3034 1307.3072 1311.5499 1329.9248 1346.1510 1368.4405 1388.2105 1393.9135 1408.1219 1411.7907 1416.2940 1418.2092 1419.9015 1427.4004 1441.8802 1460.9022 1476.8644 1477.8585 1480.4579 1485.0479 1486.9172 1492.6032 1495.2423 1499.9464 1502.4334 1513.1251 1544.3134 1547.5016 1598.7546 1652.0423 3020.3832 3022.9184 3024.7865 3024.9516 3029.7491 3038.1691 3054.2800 3060.6322 3075.5137 3082.8147 3086.9038 3089.4404 3093.1071 3103.0749 3108.1045 3112.7885 3141.4499 3215.1085 3520.9081 3.6408 4.0013 7.3471 2.9955 2.7381 2.2154 3.9943 2.5269 2.1781 3.1492 2.6672 2.8790 2.8785 1.2169 2.7379 1.5484 2.5360 2.4424 2.6523 5.2711 4.0099 4.6785 2.9459 4.5289 3.3919 3.6549 3.4658 5.2833 4.3622 4.9686 3.0327 3.3942 4.5618 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1.297 21 0.725 1.581 1.178 22 0.735 1.552 1.117 23 0.746 1.523 1.058 24 0.762 1.480 0.980 25 0.772 1.455 0.938 26 0.776 1.443 0.918 27 0.798 1.389 0.835 28 0.819 1.337 0.764 29 0.893 1.167 0.570 30 0.917 1.115 0.521 31 0.953 1.043 0.459 32 0.981 0.988 0.415 0.100202e+24 23.000875 52.961473 0.103660e+09 8.015611 18.456627 0.100000e+01 0.000000 0.000000 0.185282e+09 8.267832 19.037387 0.521713e+07 6.717432 15.467459 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3374 -2.8779 2.0963 4.8801 -93.2261 -152.1680 -124.3605 -4.5736 -3.2073 0.3246 30.0254 -28.9165 -1.1089 -4.5736 -3.2073 0.3246 44.7987 -65.3618 4.5008 17.0195 -18.9107 5.1509 0.8201 7.3168 7.2814 0.2290 -3654.6231 -2937.3922 -828.1943 -17.9084 1.8345 -56.7163 28.0101 -5.3056 -21.6216 -1032.3474 -810.1568 -568.8254 -11.9293 -16.5206 -5.9727 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -972.1284869 8.698E-9 5.262E-6 0.317987 0.3386964 -971.7897905 -971.7888463 -971.8605054 19.9982136,-19.1405351,-0.8576785,-10.3829053,-2.5530391,-0.2650645 C01 [X(C13H19N3O4)] -0.9260582 1.2471321 1.1284295 -0.575094 -0.3573806 0.3142397 -0.2851711 -0.7020461 0.3357387 0.1721805 0.1456827 -1.3919195 -0.4923613 -0.2775703 -0.2803869 -0.3530797 -0.9722312 -0.5181699 -0.0962712 -0.2897504 -1.2219123 -1.2021565 0.810828 0.6405343 0.2474357 -1.0371383 -0.2681898 0.509784 -0.4515964 -0.7239143 -1.0356488 -0.9562638 0.1730189 -0.7421187 -2.1230456 0.0500207 0.3357923 0.332219 -0.4340422 -2.2599914 -0.2846122 0.1767374 -0.0152447 -0.4860086 -0.0055468 0.8143898 0.1682687 -0.682311 0.7353353 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Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] 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 0 262.15679999999986 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/oct #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 pendimethalin CONF7 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 574 A 554 A 554 872 574 75 75 1697.7003794362 39 39 39 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 -0.0456736253 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.164768 0.000000 5.414339 6.090900 0.000000 6.493440 6.809217 2.162776 0.000000 3.045874 3.676390 2.655909 4.154215 0.000000 1.224865 1.224662 5.213559 6.023872 2.856823 0.000000 5.368481 5.820669 1.245439 1.235843 2.940795 4.976653 0.000000 3.174517 3.363829 3.855209 5.400355 1.484241 2.955546 4.243065 0.000000 4.158641 4.718655 4.181388 6.089711 2.433845 4.274939 4.940132 1.533324 0.000000 4.206705 3.562168 4.336092 5.490047 2.493178 3.574336 4.522679 1.541731 2.576012 0.000000 2.976391 3.368309 2.825574 3.603831 1.358191 2.477276 2.506955 2.545386 3.758086 3.107945 0.000000 2.313045 2.320898 4.224849 4.677904 2.446855 1.475564 3.735576 3.145429 4.545817 3.578987 1.422388 0.000000 4.258880 4.583150 2.318961 2.307257 2.456516 3.739359 1.436656 3.767317 4.821768 4.078797 1.430667 2.382814 0.000000 3.285298 2.970193 5.029515 4.908190 3.742868 2.435539 4.242847 4.497569 5.922916 4.711623 2.505150 1.389638 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9.257061 8.296093 7.559177 6.576078 2.333869 3.704949 4.159279 5.060792 1.769649 1.767613 0.000000 C13H19N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3548,-2.5119,-1.338;.1102,-2.9607,.728;-.9115,2.8466,-.7985;.9516,3.7381,-.157;-1.2777,.243,-.4236;.1421,-2.2303,-.2545;.2731,2.7416,-.4286;-2.2424,-.588,.3392;-3.6475,-.2534,-.1755;-2.0698,-.3796,1.857;.0751,.2456,-.3035;.8463,-.9385,-.1413;.8658,1.4379,-.3146;2.2251,-.9986,.0212;-3.8696,-.6597,-1.6336;-2.2559,1.0615,2.3361;2.9514,.2207,.0309;2.2577,1.398,-.1461;2.9664,-2.3012,.1457;4.4475,.2344,.2049;-2.0778,-1.6425,.1222;-4.3631,-.7745,.468;-3.8394,.8185,-.0526;-1.0723,-.7325,2.1404;-2.7831,-1.0407,2.3608;-1.6409,1.1669,-.6272;-4.8939,-.4371,-1.9466;-3.1923,-.1262,-2.3062;-3.7001,-1.7324,-1.7722;-3.2701,1.426,2.1519;-2.0714,1.1302,3.412;-1.56,1.7442,1.8389;2.7936,2.3371,-.1582;3.8986,-2.2601,-.4196;3.2281,-2.4798,1.1942;2.3994,-3.1612,-.206;4.7497,-.3146,1.1016;4.9545,-.2318,-.6462;4.8135,1.2585,.2936; 0.4139557 0.3115186 0.2146022 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= 554 RedAO= T EigKep= 1.76D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.47D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.128486902727 -972.128486902751 -0.000000000025 -972.128486902712 0.000000000039 -972.128486903 3 9.682021995972e+02 -5.662608559443e+03 2.024617260441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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. PT611.300S 2023-02-24T20:25:11.000 -19.18701 -19.18637 -19.16799 -19.16451 -14.57492 -14.56157 -14.34350 -10.27033 -10.24759 -10.24613 -10.22738 -10.21305 -10.20187 -10.20068 -10.17660 -10.16885 -10.16605 -10.16542 -10.15300 -10.15223 -1.26268 -1.23924 -1.08757 -1.06274 -0.97035 -0.90038 -0.85264 -0.82371 -0.79491 -0.75755 -0.75167 -0.73150 -0.70490 -0.67987 -0.66542 -0.62547 -0.61225 -0.60848 -0.58786 -0.57780 -0.55531 -0.54786 -0.54596 -0.54309 -0.52997 -0.52000 -0.50621 -0.47594 -0.46509 -0.45239 -0.44881 -0.43958 -0.42069 -0.41314 -0.40977 -0.40818 -0.40078 -0.39441 -0.38498 -0.38068 -0.37496 -0.36249 -0.35065 -0.34748 -0.34363 -0.34024 -0.33904 -0.33638 -0.33265 -0.32990 -0.31964 -0.31066 -0.30313 -0.28154 -0.23014 -0.11056 -0.10704 -0.02654 -0.01601 0.00347 0.01439 0.02083 0.02408 0.03116 0.03438 0.04385 0.04481 0.05062 0.05319 0.05886 0.05933 0.06510 0.06837 0.07371 0.08039 0.08398 0.08615 0.09219 0.09595 0.09743 0.10422 0.10719 0.10870 0.11250 0.11646 0.12008 0.12395 0.12661 0.13292 0.13742 0.13846 0.14132 0.14457 0.14731 0.14961 0.15786 0.16000 0.16186 0.16603 0.17055 0.17811 0.18069 0.18271 0.18571 0.18719 0.19413 0.19519 0.19801 0.20221 0.20320 0.21073 0.21224 0.21457 0.21697 0.22089 0.22448 0.22530 0.23043 0.23099 0.23317 0.23545 0.24145 0.24535 0.24563 0.24770 0.25087 0.25281 0.25476 0.26012 0.26327 0.26760 0.26953 0.27033 0.27541 0.27743 0.28506 0.28688 0.29003 0.29386 0.29579 0.30249 0.30806 0.30975 0.31658 0.31895 0.32166 0.32658 0.33335 0.33571 0.34167 0.34695 0.34952 0.36128 0.36371 0.36657 0.36992 0.37195 0.37412 0.38552 0.38979 0.39479 0.39645 0.40059 0.40795 0.41270 0.42233 0.42435 0.43599 0.44177 0.44691 0.45184 0.45427 0.45813 0.46360 0.47078 0.48106 0.49763 0.51044 0.52305 0.52380 0.52942 0.53183 0.54066 0.54662 0.55419 0.56820 0.57260 0.57573 0.57978 0.59207 0.59658 0.59914 0.61546 0.61973 0.62796 0.62967 0.64722 0.65310 0.66077 0.66217 0.66617 0.67219 0.67559 0.67895 0.68361 0.68899 0.69507 0.69593 0.70220 0.70610 0.71502 0.71926 0.72605 0.73111 0.73421 0.74537 0.74949 0.75517 0.76708 0.76857 0.77768 0.78200 0.78878 0.80259 0.80605 0.81367 0.81515 0.83779 0.84660 0.85319 0.86963 0.87695 0.88400 0.89185 0.90417 0.91782 0.92151 0.92731 0.93725 0.95165 0.95631 0.97025 0.97311 0.98332 0.98979 1.00216 1.00975 1.02973 1.03675 1.04356 1.04846 1.06044 1.06756 1.08324 1.10025 1.10770 1.13027 1.13978 1.14565 1.15449 1.16407 1.17088 1.17912 1.18055 1.19457 1.19888 1.21183 1.21533 1.22357 1.22944 1.24576 1.26267 1.26739 1.29127 1.29730 1.30921 1.32390 1.33331 1.34563 1.35628 1.37416 1.38715 1.40759 1.43589 1.43887 1.46389 1.46728 1.47961 1.48888 1.49244 1.50129 1.50237 1.51016 1.52462 1.53837 1.54769 1.55567 1.56641 1.56771 1.56942 1.57512 1.58105 1.58692 1.59445 1.60028 1.60603 1.61210 1.62678 1.63201 1.63666 1.64239 1.64667 1.66367 1.66894 1.67654 1.68639 1.69165 1.70143 1.71247 1.71592 1.72053 1.72708 1.73691 1.74416 1.75055 1.75887 1.76571 1.77230 1.79047 1.79318 1.79720 1.80016 1.82618 1.82908 1.83769 1.84536 1.86176 1.86636 1.87946 1.89578 1.89994 1.91678 1.93023 1.93979 1.95250 1.96149 1.98727 2.02009 2.02387 2.02908 2.04777 2.05680 2.07493 2.08571 2.10689 2.10889 2.13108 2.13633 2.15809 2.16611 2.18036 2.20336 2.20788 2.21872 2.22468 2.24268 2.25247 2.26827 2.27941 2.28543 2.29354 2.29849 2.31871 2.33095 2.33970 2.35217 2.36161 2.38192 2.40225 2.41773 2.43259 2.44403 2.44797 2.46895 2.47390 2.48297 2.49913 2.50400 2.52322 2.52549 2.54064 2.54902 2.55833 2.57164 2.58043 2.59717 2.60116 2.60712 2.61354 2.61979 2.63400 2.63550 2.64375 2.65400 2.66733 2.67787 2.69453 2.70283 2.71244 2.72012 2.73176 2.75028 2.75784 2.76774 2.77385 2.78323 2.78978 2.79911 2.80934 2.81029 2.82526 2.83535 2.83977 2.84822 2.85670 2.87231 2.88143 2.88938 2.89946 2.90968 2.92288 2.92900 2.94598 2.96145 2.97909 2.98793 2.99932 3.02585 3.02964 3.04048 3.07467 3.10683 3.13275 3.14563 3.16574 3.16980 3.17763 3.18467 3.22877 3.26165 3.26828 3.30596 3.32848 3.33876 3.34746 3.35999 3.38483 3.39909 3.42484 3.45436 3.49543 3.56175 3.56889 3.58596 3.62262 3.67695 3.70992 3.73785 3.78375 3.78796 3.80811 3.81383 3.81712 3.82666 3.83360 3.83436 3.84527 3.84982 3.85486 3.86318 3.88319 3.94021 4.00516 4.03930 4.07748 4.14656 4.17933 4.26738 4.27381 4.36629 4.38319 4.51457 4.53119 4.68559 4.74403 4.81766 4.85306 5.01079 5.04948 5.06226 5.07953 5.09081 5.10870 5.13308 5.20072 5.24545 5.68826 5.75731 6.22866 6.23646 23.56075 23.83269 23.86038 23.90423 23.90806 23.91937 23.93839 23.96214 23.99592 24.00519 24.01176 24.05308 24.14910 35.38320 35.40861 35.68872 49.89044 49.89444 49.97184 49.99196 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060181 0.033673 -0.143233 -0.092912 0.037619 -0.288675 -0.154439 -0.162302 -0.324116 -0.259925 0.045251 -0.101849 -0.483367 0.199237 -0.477753 -0.642079 0.669274 -0.304575 -0.710072 -0.317640 0.201498 0.170643 0.171337 0.162123 0.156647 0.356832 0.154170 0.148145 0.148508 0.156502 0.156642 0.152575 0.177854 0.183737 0.218579 0.171492 0.176905 0.187460 0.166055 -0.00000 3.3374 -2.8779 2.0963 4.8801 -93.2261 -152.1680 -124.3605 -4.5736 -3.2073 0.3246 30.0254 -28.9165 -1.1089 -4.5736 -3.2073 0.3246 44.7987 -65.3619 4.5008 17.0195 -18.9107 5.1509 0.8201 7.3168 7.2814 0.2291 -3654.6229 -2937.3924 -828.1943 -17.9084 1.8345 -56.7165 28.0100 -5.3056 -21.6216 -1032.3474 -810.1568 -568.8254 -11.9293 -16.5205 -5.9727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-02-24T00:00:00.000 0 Wavefunction pendimethalin CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1284869 RMSD=1.237e-09 Dipole=-0.926057,1.247132,1.1284311 Quadrupole=19.9982102,-19.1405327,-0.8576774,-10.3829153,-2.5530375,-0.2650455 PG=C01 [X(C13H19N3O4)] 0 0.5555646201 2.5148230976 -1.2008383325 0 0.5654042687 2.8503812528 0.9377415134 0 0.2880570278 -2.891452473 -1.0755872051 0 -1.5468883084 -3.53451239 -0.1284613307 0 1.1527386905 -0.4185479881 -0.6386424566 0 0.2283691819 2.2213946691 -0.0575372494 0 -0.7719922817 -2.635871953 -0.4738458748 0 2.368796458 0.1834045371 -0.037121802 0 3.5765096569 -0.3198794142 -0.8366312384 0 2.4485261609 -0.1259187837 1.4711539638 0 -0.1348402916 -0.2212158024 -0.254087001 0 -0.6507446691 1.049932741 0.1216944486 0 -1.1039144332 -1.2706350281 -0.1739528162 0 -1.9449284926 1.3093486213 0.5563029892 0 3.5892481544 0.171275537 -2.2855026224 0 2.4739068378 -1.6143428469 1.824585952 0 -2.8523674358 0.2214777949 0.6426638087 0 -2.4130168161 -1.0295630476 0.268082 0 -2.4189131787 2.6956621037 0.8958192154 0 -4.2704312261 0.4255763785 1.107698865 0 2.3476010377 1.2654224269 -0.1594308326 0 4.4769206806 0.0261221884 -0.3196587785 0 3.6037082026 -1.4150823603 -0.8128879443 0 1.5954504323 0.3520365822 1.9648429899 0 3.3444432757 0.3703257062 1.8595249955 0 1.3101110577 -1.3666934388 -0.9601175676 0 4.4848070051 -0.1799331219 -2.8063017555 0 2.7183852465 -0.1904192772 -2.8392637913 0 3.5809195916 1.2651592476 -2.329013881 0 3.3596524633 -2.1147272692 1.4240382298 0 2.4836026667 -1.7461039519 2.9102956244 0 1.5924401278 -2.1350158752 1.4380777483 0 -3.0929388923 -1.8693138812 0.3107466966 0 -3.433154582 2.8489333634 0.5243561289 0 -2.4471448646 2.8216111342 1.9835147105 0 -1.7899590466 3.4842028582 0.4865461667 0 -4.303423277 0.9354166286 2.0750148095 0 -4.8405303401 1.0366829023 0.4002100672 0 -4.7814679232 -0.5330039656 1.2107963035 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5556,2.5148,-1.2008;.5654,2.8504,.9377;.2881,-2.8915,-1.0756;-1.5469,-3.5345,-.1285;1.1527,-.4185,-.6386;.2284,2.2214,-.0575;-.772,-2.6359,-.4738;2.3688,.1834,-.0371;3.5765,-.3199,-.8366;2.4485,-.1259,1.4712;-.1348,-.2212,-.2541;-.6507,1.0499,.1217;-1.1039,-1.2706,-.174;-1.9449,1.3093,.5563;3.5892,.1713,-2.2855;2.4739,-1.6143,1.8246;-2.8524,.2215,.6427;-2.413,-1.0296,.2681;-2.4189,2.6957,.8958;-4.2704,.4256,1.1077;2.3476,1.2654,-.1594;4.4769,.0261,-.3197;3.6037,-1.4151,-.8129;1.5955,.352,1.9648;3.3444,.3703,1.8595;1.3101,-1.3667,-.9601;4.4848,-.1799,-2.8063;2.7184,-.1904,-2.8393;3.5809,1.2652,-2.329;3.3597,-2.1147,1.424;2.4836,-1.7461,2.9103;1.5924,-2.135,1.4381;-3.0929,-1.8693,.3107;-3.4332,2.8489,.5244;-2.4471,2.8216,1.9835;-1.79,3.4842,.4865;-4.3034,.9354,2.075;-4.8405,1.0367,.4002;-4.7815,-.533,1.2108; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/oct #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 pendimethalin CONF7 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 574 A 554 A 554 872 574 75 75 1697.7003794362 39 39 39 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 -0.0456736253 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.164768 0.000000 5.414339 6.090900 0.000000 6.493440 6.809217 2.162776 0.000000 3.045874 3.676390 2.655909 4.154215 0.000000 1.224865 1.224662 5.213559 6.023872 2.856823 0.000000 5.368481 5.820669 1.245439 1.235843 2.940795 4.976653 0.000000 3.174517 3.363829 3.855209 5.400355 1.484241 2.955546 4.243065 0.000000 4.158641 4.718655 4.181388 6.089711 2.433845 4.274939 4.940132 1.533324 0.000000 4.206705 3.562168 4.336092 5.490047 2.493178 3.574336 4.522679 1.541731 2.576012 0.000000 2.976391 3.368309 2.825574 3.603831 1.358191 2.477276 2.506955 2.545386 3.758086 3.107945 0.000000 2.313045 2.320898 4.224849 4.677904 2.446855 1.475564 3.735576 3.145429 4.545817 3.578987 1.422388 0.000000 4.258880 4.583150 2.318961 2.307257 2.456516 3.739359 1.436656 3.767317 4.821768 4.078797 1.430667 2.382814 0.000000 3.285298 2.970193 5.029515 4.908190 3.742868 2.435539 4.242847 4.497569 5.922916 4.711623 2.505150 1.389638 2.810141 0.000000 3.983961 5.168224 4.662838 6.690709 2.999436 4.523530 5.493869 2.558294 1.529910 3.937263 4.260227 4.954208 5.344485 6.324411 0.000000 5.466557 4.935852 3.849669 4.865001 3.040215 4.826770 4.106357 2.590154 3.158076 1.530021 3.614865 4.445408 4.112554 5.448176 4.617927 0.000000 4.502436 4.321963 4.743942 4.050478 4.253499 3.739102 3.706616 5.265369 6.619051 5.376481 2.895703 2.409334 2.439334 1.419284 7.076093 5.756420 0.000000 4.851070 4.936943 3.545120 2.679962 3.729625 4.201390 2.413223 4.942689 6.131759 5.089062 2.473090 2.729713 1.402590 2.402641 6.632495 5.162044 1.377840 0.000000 3.643651 2.988619 6.513830 6.373747 4.980921 2.853405 5.745745 5.486709 6.931087 5.655466 3.879104 2.536556 4.313368 1.503927 7.251989 6.586231 2.524591 3.777749 0.000000 5.743216 5.412381 6.045596 4.962669 5.759603 4.982163 4.910481 6.741558 8.118535 6.751343 4.401808 3.803177 3.814000 2.548147 8.564639 7.082464 1.506260 2.504471 2.937057 0.000000 2.420109 2.625282 4.728707 6.181212 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3.961497 4.684034 1.839244 3.681513 1.013456 3.854762 2.486449 2.091779 2.499526 2.957464 1.974458 3.294747 2.540630 4.478394 3.052288 3.028254 4.734704 3.934948 5.818321 6.215348 2.940326 3.518353 2.298827 3.404533 3.886660 0.000000 5.027740 6.209862 5.287761 7.403066 3.982256 5.607080 6.253473 3.503980 2.173520 4.737719 5.277940 6.038180 6.273173 7.407197 1.093894 5.248464 8.117304 7.599584 8.344825 9.609383 3.696299 2.495178 2.505120 5.603142 4.834579 3.859468 0.000000 3.831523 5.305428 4.038890 6.060030 2.710355 4.444663 4.874236 2.848501 2.182584 4.319339 3.850323 4.653685 4.783380 5.960342 1.093562 4.882502 6.582307 6.057314 6.976543 8.049939 3.072208 3.080219 2.527804 4.963334 4.773364 2.626413 1.766760 0.000000 3.462255 4.719953 5.448986 7.360278 3.404157 4.160960 6.132498 2.809307 2.177056 4.202224 4.507938 4.894821 5.746496 6.233940 1.094780 5.173915 7.162913 6.923722 6.960164 8.611597 2.495629 2.524983 3.079424 4.817996 4.289581 3.735920 1.770059 1.767209 0.000000 6.015449 5.718095 4.035607 5.338557 3.464411 5.549951 4.576466 2.897964 2.894673 2.188088 4.314275 5.272045 4.815547 6.373056 4.363395 1.093329 6.682634 5.986445 7.537286 8.048067 3.867433 2.978591 2.356460 3.080552 2.522968 3.231776 4.785935 4.721221 5.055491 0.000000 6.226897 5.357064 4.692495 5.355120 4.016039 5.443818 4.779435 3.524692 4.155481 2.167339 4.381192 5.041652 4.754886 5.872730 5.647576 1.093719 6.122590 5.609956 6.915350 7.320008 4.302442 4.188879 3.902090 2.466757 2.514844 4.062159 6.255973 5.960932 6.141838 1.764173 0.000000 5.446099 5.114619 2.931232 3.777303 2.729902 4.803735 3.081696 2.855524 3.522152 2.184136 3.083756 4.112012 3.258240 5.015391 4.813655 1.094291 5.093335 4.316781 6.302416 6.406172 3.832138 4.010035 3.103281 2.542227 3.086077 2.534042 5.495716 4.831652 5.450341 1.767385 1.764327 0.000000 5.900604 6.004342 3.794446 2.314317 4.586048 5.282103 2.567098 5.845102 6.942533 5.924003 3.433018 3.810781 2.132972 3.388528 7.453599 5.774642 2.130599 1.081340 4.651411 2.699656 6.296595 7.828976 6.805436 5.445312 6.989606 4.610268 8.366136 6.820025 7.831580 6.552525 6.153913 4.826412 0.000000 4.358647 4.019871 7.025615 6.688240 5.749732 3.760208 6.177482 6.409597 7.812109 6.658854 4.572818 3.337715 4.783706 2.141532 8.023671 7.516968 2.693480 4.018593 1.090946 2.629445 6.032595 8.440966 8.335916 5.796237 7.339074 6.517188 9.108317 7.641534 7.736104 8.461063 7.862257 7.136613 4.735318 0.000000 4.387538 3.189031 7.034098 6.758048 5.507586 3.418264 6.215214 5.851188 7.355719 5.737425 4.428590 3.135645 4.817200 2.139180 7.854096 6.627194 2.953435 4.216090 1.095327 3.135667 5.477548 7.814221 7.898244 4.737270 6.290204 6.350105 8.944471 7.682071 7.573507 7.641946 6.784926 6.417468 5.021950 1.761279 0.000000 3.047695 2.480533 6.885303 7.049800 5.015674 2.442204 6.278051 5.335236 6.709756 5.653953 4.125298 2.712305 4.849268 2.181484 6.898957 6.779828 3.434889 4.561799 1.088524 3.986699 4.739164 7.202921 7.401565 4.843225 6.159821 5.935863 7.977558 6.699927 6.457389 7.664555 7.175932 6.627342 5.512604 1.762126 1.764040 0.000000 6.069226 5.354060 6.756694 5.695091 6.242344 5.170944 5.632211 7.038832 8.493927 6.861480 4.913206 4.143747 4.490142 2.829984 9.049436 7.245426 2.160301 3.271053 2.835550 1.093950 7.024085 9.146350 8.739997 5.928674 7.671742 6.784063 10.114556 8.644272 9.036983 8.273444 7.345200 6.677908 3.527666 2.612175 2.647994 3.916254 0.000000 5.819458 5.727353 6.626510 5.658922 6.254293 5.225592 5.550192 7.272808 8.614906 7.458479 4.914665 4.199054 4.428959 2.912597 8.889497 7.909347 2.162437 3.190557 2.976923 1.094991 7.213512 9.399699 8.876256 6.658729 8.340709 6.742188 9.935985 8.314877 8.855602 8.844355 8.227233 7.247065 3.392182 2.297906 3.379514 3.912006 1.761735 0.000000 6.602208 6.333316 6.040688 4.611417 6.216778 5.856095 4.830732 7.293615 8.607739 7.246124 4.882033 4.555733 3.998253 3.445081 9.098846 7.361148 2.147893 2.597083 4.013123 1.091175 7.479003 9.400674 8.670902 6.482050 8.201664 6.520371 10.105721 8.530425 9.257061 8.296093 7.559177 6.576078 2.333869 3.704949 4.159279 5.060792 1.769649 1.767613 0.000000 C13H19N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3548,-2.5119,-1.338;.1102,-2.9607,.728;-.9115,2.8466,-.7985;.9516,3.7381,-.157;-1.2777,.243,-.4236;.1421,-2.2303,-.2545;.2731,2.7416,-.4286;-2.2424,-.588,.3392;-3.6475,-.2534,-.1755;-2.0698,-.3796,1.857;.0751,.2456,-.3035;.8463,-.9385,-.1413;.8658,1.4379,-.3146;2.2251,-.9986,.0212;-3.8696,-.6597,-1.6336;-2.2559,1.0615,2.3361;2.9514,.2207,.0309;2.2577,1.398,-.1461;2.9664,-2.3012,.1457;4.4475,.2344,.2049;-2.0778,-1.6425,.1222;-4.3631,-.7745,.468;-3.8394,.8185,-.0526;-1.0723,-.7325,2.1404;-2.7831,-1.0407,2.3608;-1.6409,1.1669,-.6272;-4.8939,-.4371,-1.9466;-3.1923,-.1262,-2.3062;-3.7001,-1.7324,-1.7722;-3.2701,1.426,2.1519;-2.0714,1.1302,3.412;-1.56,1.7442,1.8389;2.7936,2.3371,-.1582;3.8986,-2.2601,-.4196;3.2281,-2.4798,1.1942;2.3994,-3.1612,-.206;4.7497,-.3146,1.1016;4.9545,-.2318,-.6462;4.8135,1.2585,.2936; 0.4139557 0.3115186 0.2146022 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= 554 RedAO= T EigKep= 1.76D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.47D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.128486902728 -972.128486902726 0.000000000002 -972.128486902846 -0.000000000120 -972.128486903 3 9.682021995972e+02 -5.662608559443e+03 2.024617260441e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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 2.4679 502.39 0.0257 0.000 75 76 0.50845 75 77 0.48325 -972.037794057 2 Singlet-A 2.8240 439.03 0.1229 0.000 75 76 -0.48510 75 77 0.50586 3 Singlet-A 3.5747 346.84 0.0185 0.000 68 76 0.13762 68 77 0.17438 74 76 0.37331 74 77 0.52401 4 Singlet-A 3.7330 332.13 0.0188 0.000 71 76 0.13352 71 77 -0.10249 72 76 0.33167 72 77 -0.25932 73 76 0.30705 73 77 -0.21989 74 76 -0.30794 74 77 0.20914 5 Singlet-A 4.1963 295.46 0.1836 0.000 72 76 0.26125 72 77 -0.13354 73 76 0.12746 73 77 -0.18529 74 76 0.44050 74 77 -0.35846 6 Singlet-A 4.3010 288.27 0.0080 0.000 65 76 -0.10005 65 77 -0.14246 67 76 -0.16271 67 77 -0.22664 68 77 -0.12530 70 76 0.20431 70 77 0.19562 72 77 -0.15189 73 76 0.32342 73 77 0.29336 74 76 0.15518 7 Singlet-A 4.4806 276.71 0.0067 0.000 65 76 -0.14987 65 77 -0.11574 66 76 0.10310 66 77 0.13898 67 76 -0.23550 67 77 -0.17471 68 76 0.20117 68 77 0.33000 70 77 0.13088 71 77 -0.22282 72 76 0.16642 72 77 0.12688 73 76 -0.10247 74 76 -0.10142 74 77 -0.16836 8 Singlet-A 4.4830 276.56 0.0016 0.000 65 77 -0.10704 67 76 0.11008 67 77 -0.17837 68 76 0.21381 69 76 -0.20872 69 77 0.14445 70 76 0.32042 70 77 -0.25423 71 76 -0.26047 71 77 0.10075 72 77 0.11333 73 77 -0.13910 74 76 -0.11596 9 Singlet-A 4.6549 266.35 0.0069 0.000 67 77 0.15804 68 77 0.14162 69 76 0.11644 70 76 -0.17597 72 76 -0.20811 72 77 0.22882 73 76 0.47977 75 78 -0.16914 10 Singlet-A 4.6994 263.83 0.0061 0.000 67 76 0.14682 69 77 0.10326 70 77 -0.15561 72 76 0.26525 73 77 0.53324 75 78 0.16086 PT10694.900S 2023-02-24T20:47:31.000 -19.18701 -19.18637 -19.16799 -19.16451 -14.57492 -14.56157 -14.34350 -10.27033 -10.24759 -10.24613 -10.22738 -10.21305 -10.20187 -10.20068 -10.17660 -10.16885 -10.16605 -10.16542 -10.15300 -10.15223 -1.26268 -1.23924 -1.08757 -1.06274 -0.97035 -0.90038 -0.85264 -0.82371 -0.79491 -0.75755 -0.75167 -0.73150 -0.70490 -0.67987 -0.66542 -0.62547 -0.61225 -0.60848 -0.58786 -0.57780 -0.55531 -0.54786 -0.54596 -0.54309 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0.31895 0.32166 0.32658 0.33335 0.33571 0.34167 0.34695 0.34952 0.36128 0.36371 0.36657 0.36992 0.37195 0.37412 0.38552 0.38979 0.39479 0.39645 0.40059 0.40795 0.41270 0.42233 0.42435 0.43599 0.44177 0.44691 0.45184 0.45427 0.45813 0.46360 0.47078 0.48106 0.49763 0.51044 0.52305 0.52380 0.52942 0.53183 0.54066 0.54662 0.55419 0.56820 0.57260 0.57573 0.57978 0.59207 0.59658 0.59914 0.61546 0.61973 0.62796 0.62967 0.64722 0.65310 0.66077 0.66217 0.66617 0.67219 0.67559 0.67895 0.68361 0.68899 0.69507 0.69593 0.70220 0.70610 0.71502 0.71926 0.72605 0.73111 0.73421 0.74537 0.74949 0.75517 0.76708 0.76857 0.77768 0.78200 0.78878 0.80259 0.80605 0.81367 0.81515 0.83779 0.84660 0.85319 0.86963 0.87695 0.88400 0.89185 0.90417 0.91782 0.92151 0.92731 0.93725 0.95165 0.95631 0.97025 0.97311 0.98332 0.98979 1.00216 1.00975 1.02973 1.03675 1.04356 1.04846 1.06044 1.06756 1.08324 1.10025 1.10770 1.13027 1.13978 1.14565 1.15449 1.16407 1.17088 1.17912 1.18055 1.19457 1.19888 1.21183 1.21533 1.22357 1.22944 1.24576 1.26267 1.26739 1.29127 1.29730 1.30921 1.32390 1.33331 1.34563 1.35628 1.37416 1.38715 1.40759 1.43589 1.43887 1.46389 1.46728 1.47961 1.48888 1.49244 1.50129 1.50237 1.51016 1.52462 1.53837 1.54769 1.55567 1.56641 1.56771 1.56942 1.57512 1.58105 1.58692 1.59445 1.60028 1.60603 1.61210 1.62678 1.63201 1.63666 1.64239 1.64667 1.66367 1.66894 1.67654 1.68639 1.69165 1.70143 1.71247 1.71592 1.72053 1.72708 1.73691 1.74416 1.75055 1.75887 1.76571 1.77230 1.79047 1.79318 1.79720 1.80016 1.82618 1.82908 1.83769 1.84536 1.86176 1.86636 1.87946 1.89578 1.89994 1.91678 1.93023 1.93979 1.95250 1.96149 1.98727 2.02009 2.02387 2.02908 2.04777 2.05680 2.07493 2.08571 2.10689 2.10889 2.13108 2.13633 2.15809 2.16611 2.18036 2.20336 2.20788 2.21872 2.22468 2.24268 2.25247 2.26827 2.27941 2.28543 2.29354 2.29849 2.31871 2.33095 2.33970 2.35217 2.36161 2.38192 2.40225 2.41773 2.43259 2.44403 2.44797 2.46895 2.47390 2.48297 2.49913 2.50400 2.52322 2.52549 2.54064 2.54902 2.55833 2.57164 2.58043 2.59717 2.60116 2.60712 2.61354 2.61979 2.63400 2.63550 2.64375 2.65400 2.66733 2.67787 2.69453 2.70283 2.71244 2.72012 2.73176 2.75028 2.75784 2.76774 2.77385 2.78323 2.78978 2.79911 2.80934 2.81029 2.82526 2.83535 2.83977 2.84822 2.85670 2.87231 2.88143 2.88938 2.89946 2.90968 2.92288 2.92900 2.94598 2.96145 2.97909 2.98793 2.99932 3.02585 3.02964 3.04048 3.07467 3.10683 3.13275 3.14563 3.16574 3.16980 3.17763 3.18467 3.22877 3.26165 3.26828 3.30596 3.32848 3.33876 3.34746 3.35999 3.38483 3.39909 3.42484 3.45436 3.49543 3.56175 3.56889 3.58596 3.62262 3.67695 3.70992 3.73785 3.78375 3.78796 3.80811 3.81383 3.81712 3.82666 3.83360 3.83436 3.84527 3.84982 3.85486 3.86318 3.88319 3.94021 4.00516 4.03930 4.07748 4.14656 4.17933 4.26738 4.27381 4.36629 4.38319 4.51457 4.53119 4.68559 4.74403 4.81766 4.85306 5.01079 5.04948 5.06226 5.07953 5.09081 5.10870 5.13308 5.20072 5.24545 5.68826 5.75731 6.22866 6.23646 23.56075 23.83269 23.86038 23.90423 23.90806 23.91937 23.93839 23.96214 23.99592 24.00519 24.01176 24.05308 24.14910 35.38320 35.40861 35.68872 49.89044 49.89444 49.97184 49.99196 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060181 0.033673 -0.143233 -0.092912 0.037619 -0.288675 -0.154439 -0.162302 -0.324116 -0.259925 0.045251 -0.101849 -0.483367 0.199237 -0.477753 -0.642079 0.669274 -0.304575 -0.710072 -0.317640 0.201498 0.170643 0.171337 0.162123 0.156647 0.356832 0.154170 0.148145 0.148508 0.156502 0.156642 0.152575 0.177854 0.183737 0.218579 0.171492 0.176905 0.187460 0.166055 -0.00000 3.3374 -2.8779 2.0963 4.8801 -93.2261 -152.1680 -124.3605 -4.5736 -3.2073 0.3246 30.0254 -28.9165 -1.1089 -4.5736 -3.2073 0.3246 44.7987 -65.3619 4.5008 17.0195 -18.9107 5.1509 0.8201 7.3168 7.2814 0.2291 -3654.6229 -2937.3924 -828.1943 -17.9084 1.8345 -56.7165 28.0100 -5.3056 -21.6216 -1032.3474 -810.1568 -568.8254 -11.9293 -16.5205 -5.9727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-02-24T00:00:00.000 0 Electronic spectrum pendimethalin CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1284869 RMSD=1.237e-09 PG=C01 [X(C13H19N3O4)] 0 0.5555646201 2.5148230976 -1.2008383325 0 0.5654042687 2.8503812528 0.9377415134 0 0.2880570278 -2.891452473 -1.0755872051 0 -1.5468883084 -3.53451239 -0.1284613307 0 1.1527386905 -0.4185479881 -0.6386424566 0 0.2283691819 2.2213946691 -0.0575372494 0 -0.7719922817 -2.635871953 -0.4738458748 0 2.368796458 0.1834045371 -0.037121802 0 3.5765096569 -0.3198794142 -0.8366312384 0 2.4485261609 -0.1259187837 1.4711539638 0 -0.1348402916 -0.2212158024 -0.254087001 0 -0.6507446691 1.049932741 0.1216944486 0 -1.1039144332 -1.2706350281 -0.1739528162 0 -1.9449284926 1.3093486213 0.5563029892 0 3.5892481544 0.171275537 -2.2855026224 0 2.4739068378 -1.6143428469 1.824585952 0 -2.8523674358 0.2214777949 0.6426638087 0 -2.4130168161 -1.0295630476 0.268082 0 -2.4189131787 2.6956621037 0.8958192154 0 -4.2704312261 0.4255763785 1.107698865 0 2.3476010377 1.2654224269 -0.1594308326 0 4.4769206806 0.0261221884 -0.3196587785 0 3.6037082026 -1.4150823603 -0.8128879443 0 1.5954504323 0.3520365822 1.9648429899 0 3.3444432757 0.3703257062 1.8595249955 0 1.3101110577 -1.3666934388 -0.9601175676 0 4.4848070051 -0.1799331219 -2.8063017555 0 2.7183852465 -0.1904192772 -2.8392637913 0 3.5809195916 1.2651592476 -2.329013881 0 3.3596524633 -2.1147272692 1.4240382298 0 2.4836026667 -1.7461039519 2.9102956244 0 1.5924401278 -2.1350158752 1.4380777483 0 -3.0929388923 -1.8693138812 0.3107466966 0 -3.433154582 2.8489333634 0.5243561289 0 -2.4471448646 2.8216111342 1.9835147105 0 -1.7899590466 3.4842028582 0.4865461667 0 -4.303423277 0.9354166286 2.0750148095 0 -4.8405303401 1.0366829023 0.4002100672 0 -4.7814679232 -0.5330039656 1.2107963035 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5556,2.5148,-1.2008;.5654,2.8504,.9377;.2881,-2.8915,-1.0756;-1.5469,-3.5345,-.1285;1.1527,-.4185,-.6386;.2284,2.2214,-.0575;-.772,-2.6359,-.4738;2.3688,.1834,-.0371;3.5765,-.3199,-.8366;2.4485,-.1259,1.4712;-.1348,-.2212,-.2541;-.6507,1.0499,.1217;-1.1039,-1.2706,-.174;-1.9449,1.3093,.5563;3.5892,.1713,-2.2855;2.4739,-1.6143,1.8246;-2.8524,.2215,.6427;-2.413,-1.0296,.2681;-2.4189,2.6957,.8958;-4.2704,.4256,1.1077;2.3476,1.2654,-.1594;4.4769,.0261,-.3197;3.6037,-1.4151,-.8129;1.5955,.352,1.9648;3.3444,.3703,1.8595;1.3101,-1.3667,-.9601;4.4848,-.1799,-2.8063;2.7184,-.1904,-2.8393;3.5809,1.2652,-2.329;3.3597,-2.1147,1.424;2.4836,-1.7461,2.9103;1.5924,-2.135,1.4381;-3.0929,-1.8693,.3107;-3.4332,2.8489,.5244;-2.4471,2.8216,1.9835;-1.79,3.4842,.4865;-4.3034,.9354,2.075;-4.8405,1.0367,.4002;-4.7815,-.533,1.2108; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/oct #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 pendimethalin CONF7 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1071 A 951 A 951 1369 1071 75 75 1697.7003794362 39 39 39 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 -0.0456736253 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.164768 0.000000 5.414339 6.090900 0.000000 6.493440 6.809217 2.162776 0.000000 3.045874 3.676390 2.655909 4.154215 0.000000 1.224865 1.224662 5.213559 6.023872 2.856823 0.000000 5.368481 5.820669 1.245439 1.235843 2.940795 4.976653 0.000000 3.174517 3.363829 3.855209 5.400355 1.484241 2.955546 4.243065 0.000000 4.158641 4.718655 4.181388 6.089711 2.433845 4.274939 4.940132 1.533324 0.000000 4.206705 3.562168 4.336092 5.490047 2.493178 3.574336 4.522679 1.541731 2.576012 0.000000 2.976391 3.368309 2.825574 3.603831 1.358191 2.477276 2.506955 2.545386 3.758086 3.107945 0.000000 2.313045 2.320898 4.224849 4.677904 2.446855 1.475564 3.735576 3.145429 4.545817 3.578987 1.422388 0.000000 4.258880 4.583150 2.318961 2.307257 2.456516 3.739359 1.436656 3.767317 4.821768 4.078797 1.430667 2.382814 0.000000 3.285298 2.970193 5.029515 4.908190 3.742868 2.435539 4.242847 4.497569 5.922916 4.711623 2.505150 1.389638 2.810141 0.000000 3.983961 5.168224 4.662838 6.690709 2.999436 4.523530 5.493869 2.558294 1.529910 3.937263 4.260227 4.954208 5.344485 6.324411 0.000000 5.466557 4.935852 3.849669 4.865001 3.040215 4.826770 4.106357 2.590154 3.158076 1.530021 3.614865 4.445408 4.112554 5.448176 4.617927 0.000000 4.502436 4.321963 4.743942 4.050478 4.253499 3.739102 3.706616 5.265369 6.619051 5.376481 2.895703 2.409334 2.439334 1.419284 7.076093 5.756420 0.000000 4.851070 4.936943 3.545120 2.679962 3.729625 4.201390 2.413223 4.942689 6.131759 5.089062 2.473090 2.729713 1.402590 2.402641 6.632495 5.162044 1.377840 0.000000 3.643651 2.988619 6.513830 6.373747 4.980921 2.853405 5.745745 5.486709 6.931087 5.655466 3.879104 2.536556 4.313368 1.503927 7.251989 6.586231 2.524591 3.777749 0.000000 5.743216 5.412381 6.045596 4.962669 5.759603 4.982163 4.910481 6.741558 8.118535 6.751343 4.401808 3.803177 3.814000 2.548147 8.564639 7.082464 1.506260 2.504471 2.937057 0.000000 2.420109 2.625282 4.728707 6.181212 2.119692 2.327103 5.005079 1.089115 2.117073 2.145885 2.895094 3.019196 4.283078 4.352013 2.694258 3.499332 5.364033 5.302189 5.087121 6.790384 0.000000 4.727276 4.985725 5.160450 7.000068 3.368927 4.789376 5.887366 2.132780 1.094403 2.710076 4.618854 5.247469 5.731364 6.607127 2.161845 3.361692 7.394775 6.995080 7.493754 8.872039 2.468915 0.000000 4.988571 5.521791 3.638986 5.611512 2.651546 5.018708 4.555440 2.163788 1.095798 2.865874 3.964129 5.005009 4.752979 6.331238 2.164563 2.876182 6.817468 6.125202 7.489317 8.311363 3.031488 1.755803 0.000000 3.972474 2.890962 4.633974 5.418623 2.750987 3.074643 4.525438 2.152757 3.496330 1.095403 2.871615 2.988252 3.807109 3.928704 4.698228 2.158241 4.642013 4.566796 4.769749 5.928632 2.431572 3.691617 3.856371 0.000000 4.662889 3.837111 5.347483 6.566961 3.415660 4.100183 5.605969 2.141050 2.792758 1.095335 4.113720 4.409472 5.159038 5.527893 4.157019 2.167479 6.316911 6.135204 6.289054 7.652098 2.423030 2.479884 3.224390 1.752256 0.000000 3.961497 4.684034 1.839244 3.681513 1.013456 3.854762 2.486449 2.091779 2.499526 2.957464 1.974458 3.294747 2.540630 4.478394 3.052288 3.028254 4.734704 3.934948 5.818321 6.215348 2.940326 3.518353 2.298827 3.404533 3.886660 0.000000 5.027740 6.209862 5.287761 7.403066 3.982256 5.607080 6.253473 3.503980 2.173520 4.737719 5.277940 6.038180 6.273173 7.407197 1.093894 5.248464 8.117304 7.599584 8.344825 9.609383 3.696299 2.495178 2.505120 5.603142 4.834579 3.859468 0.000000 3.831523 5.305428 4.038890 6.060030 2.710355 4.444663 4.874236 2.848501 2.182584 4.319339 3.850323 4.653685 4.783380 5.960342 1.093562 4.882502 6.582307 6.057314 6.976543 8.049939 3.072208 3.080219 2.527804 4.963334 4.773364 2.626413 1.766760 0.000000 3.462255 4.719953 5.448986 7.360278 3.404157 4.160960 6.132498 2.809307 2.177056 4.202224 4.507938 4.894821 5.746496 6.233940 1.094780 5.173915 7.162913 6.923722 6.960164 8.611597 2.495629 2.524983 3.079424 4.817996 4.289581 3.735920 1.770059 1.767209 0.000000 6.015449 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2.699656 6.296595 7.828976 6.805436 5.445312 6.989606 4.610268 8.366136 6.820025 7.831580 6.552525 6.153913 4.826412 0.000000 4.358647 4.019871 7.025615 6.688240 5.749732 3.760208 6.177482 6.409597 7.812109 6.658854 4.572818 3.337715 4.783706 2.141532 8.023671 7.516968 2.693480 4.018593 1.090946 2.629445 6.032595 8.440966 8.335916 5.796237 7.339074 6.517188 9.108317 7.641534 7.736104 8.461063 7.862257 7.136613 4.735318 0.000000 4.387538 3.189031 7.034098 6.758048 5.507586 3.418264 6.215214 5.851188 7.355719 5.737425 4.428590 3.135645 4.817200 2.139180 7.854096 6.627194 2.953435 4.216090 1.095327 3.135667 5.477548 7.814221 7.898244 4.737270 6.290204 6.350105 8.944471 7.682071 7.573507 7.641946 6.784926 6.417468 5.021950 1.761279 0.000000 3.047695 2.480533 6.885303 7.049800 5.015674 2.442204 6.278051 5.335236 6.709756 5.653953 4.125298 2.712305 4.849268 2.181484 6.898957 6.779828 3.434889 4.561799 1.088524 3.986699 4.739164 7.202921 7.401565 4.843225 6.159821 5.935863 7.977558 6.699927 6.457389 7.664555 7.175932 6.627342 5.512604 1.762126 1.764040 0.000000 6.069226 5.354060 6.756694 5.695091 6.242344 5.170944 5.632211 7.038832 8.493927 6.861480 4.913206 4.143747 4.490142 2.829984 9.049436 7.245426 2.160301 3.271053 2.835550 1.093950 7.024085 9.146350 8.739997 5.928674 7.671742 6.784063 10.114556 8.644272 9.036983 8.273444 7.345200 6.677908 3.527666 2.612175 2.647994 3.916254 0.000000 5.819458 5.727353 6.626510 5.658922 6.254293 5.225592 5.550192 7.272808 8.614906 7.458479 4.914665 4.199054 4.428959 2.912597 8.889497 7.909347 2.162437 3.190557 2.976923 1.094991 7.213512 9.399699 8.876256 6.658729 8.340709 6.742188 9.935985 8.314877 8.855602 8.844355 8.227233 7.247065 3.392182 2.297906 3.379514 3.912006 1.761735 0.000000 6.602208 6.333316 6.040688 4.611417 6.216778 5.856095 4.830732 7.293615 8.607739 7.246124 4.882033 4.555733 3.998253 3.445081 9.098846 7.361148 2.147893 2.597083 4.013123 1.091175 7.479003 9.400674 8.670902 6.482050 8.201664 6.520371 10.105721 8.530425 9.257061 8.296093 7.559177 6.576078 2.333869 3.704949 4.159279 5.060792 1.769649 1.767613 0.000000 C13H19N3O4 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 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3548,-2.5119,-1.338;.1102,-2.9607,.728;-.9115,2.8466,-.7985;.9516,3.7381,-.157;-1.2777,.243,-.4236;.1421,-2.2303,-.2545;.2731,2.7416,-.4286;-2.2424,-.588,.3392;-3.6475,-.2534,-.1755;-2.0698,-.3796,1.857;.0751,.2456,-.3035;.8463,-.9385,-.1413;.8658,1.4379,-.3146;2.2251,-.9986,.0212;-3.8696,-.6597,-1.6336;-2.2559,1.0615,2.3361;2.9514,.2207,.0309;2.2577,1.398,-.1461;2.9664,-2.3012,.1457;4.4475,.2344,.2049;-2.0778,-1.6425,.1222;-4.3631,-.7745,.468;-3.8394,.8185,-.0526;-1.0723,-.7325,2.1404;-2.7831,-1.0407,2.3608;-1.6409,1.1669,-.6272;-4.8939,-.4371,-1.9466;-3.1923,-.1262,-2.3062;-3.7001,-1.7324,-1.7722;-3.2701,1.426,2.1519;-2.0714,1.1302,3.412;-1.56,1.7442,1.8389;2.7936,2.3371,-.1582;3.8986,-2.2601,-.4196;3.2281,-2.4798,1.1942;2.3994,-3.1612,-.206;4.7497,-.3146,1.1016;4.9545,-.2318,-.6462;4.8135,1.2585,.2936; 0.4139557 0.3115186 0.2146022 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= 951 RedAO= T EigKep= 1.17D-06 NBF= 951 NBsUse= 946 1.00D-06 EigRej= 5.80D-07 NBFU= 946 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= 1068 1068 1068 1068 1068 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.133427480030 -972.192107517876 -0.058680037846 -972.191814946930 0.000292570946 -972.192490491837 -0.000675544907 -972.192514515082 -0.000024023245 -972.192516792944 -0.000002277861 -972.192517135769 -0.000000342826 -972.192517237223 -0.000000101453 -972.192517253216 -0.000000015993 -972.192517253564 -0.000000000348 -972.192517253596 -0.000000000032 -972.192517253636 -0.000000000040 -972.192517254 12 9.678768631690e+02 -5.662765237048e+03 2.025035244124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322308226 LenY= 11321160114 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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2.19054 2.20485 2.21457 2.23167 2.24346 2.24738 2.26380 2.27491 2.28923 2.29696 2.30130 2.32715 2.34318 2.35122 2.35784 2.37138 2.38449 2.38936 2.39869 2.41685 2.42218 2.43489 2.46007 2.46669 2.48031 2.48843 2.49614 2.52852 2.53506 2.54580 2.55946 2.56625 2.59636 2.62502 2.64061 2.65279 2.65535 2.67141 2.68535 2.68907 2.70150 2.71331 2.72866 2.73748 2.75728 2.76731 2.77054 2.78112 2.79672 2.80356 2.82831 2.83672 2.84647 2.85964 2.86954 2.87452 2.87837 2.89362 2.89806 2.90889 2.91397 2.92202 2.92486 2.93349 2.94565 2.95058 2.95601 2.97778 2.98108 2.98824 2.99492 3.00330 3.00844 3.00885 3.01987 3.03825 3.04047 3.05112 3.06371 3.06903 3.08573 3.09063 3.09966 3.11252 3.12417 3.14106 3.14263 3.15128 3.15478 3.17533 3.18128 3.19619 3.19932 3.20529 3.21472 3.21924 3.22316 3.22567 3.24075 3.24173 3.25128 3.27016 3.27445 3.28109 3.28708 3.29701 3.29880 3.30237 3.31100 3.31494 3.32023 3.33198 3.34675 3.35554 3.35991 3.36690 3.38066 3.38096 3.38890 3.40261 3.40948 3.41563 3.41794 3.42654 3.43366 3.44294 3.45858 3.46113 3.46875 3.48388 3.48869 3.50038 3.50390 3.51228 3.52923 3.53229 3.54643 3.55254 3.55694 3.56370 3.57388 3.58994 3.59414 3.61536 3.61664 3.62503 3.63058 3.64508 3.65357 3.65979 3.66671 3.67918 3.69860 3.70681 3.71304 3.73131 3.73506 3.74651 3.75283 3.77378 3.78539 3.78817 3.80387 3.82751 3.84483 3.85550 3.87248 3.88278 3.89288 3.90438 3.90451 3.91419 3.91966 3.93270 3.93909 3.94955 3.95203 3.96314 3.97048 3.98243 3.99623 4.01973 4.03634 4.04783 4.05433 4.06957 4.08115 4.09028 4.09920 4.11807 4.12871 4.15037 4.16247 4.17808 4.18511 4.20263 4.21013 4.21732 4.23860 4.24716 4.25683 4.26647 4.28641 4.29733 4.30480 4.31572 4.32767 4.33335 4.34666 4.34699 4.36307 4.36475 4.36692 4.37181 4.37634 4.38261 4.39201 4.39686 4.40008 4.41131 4.42502 4.44328 4.44536 4.45712 4.46262 4.47606 4.47863 4.49194 4.49411 4.50013 4.50289 4.51274 4.53306 4.54033 4.55103 4.56198 4.57556 4.57699 4.59719 4.59898 4.61114 4.61445 4.63680 4.64041 4.64648 4.66019 4.66627 4.68794 4.69831 4.70609 4.71494 4.73025 4.74621 4.75531 4.76893 4.78525 4.78550 4.79240 4.81011 4.81776 4.82997 4.84876 4.87289 4.88157 4.90690 4.91554 4.93893 4.95431 4.97685 5.01429 5.02933 5.04151 5.04528 5.05244 5.06182 5.08814 5.09199 5.10211 5.10970 5.13022 5.14454 5.16089 5.18986 5.20690 5.23049 5.26335 5.28395 5.32283 5.34435 5.38193 5.39077 5.40067 5.43828 5.46171 5.47080 5.47583 5.49810 5.51385 5.52652 5.55509 5.58859 5.59392 5.61036 5.63277 5.63928 5.65775 5.68012 5.70064 5.71341 5.74141 5.76304 5.77389 5.78357 5.79075 5.80459 5.81637 5.82378 5.82959 5.83742 5.84335 5.87009 5.87147 5.88214 5.90161 5.91014 5.95005 6.02517 6.20460 6.23575 6.25832 6.28967 6.33549 6.36465 6.37971 6.44895 6.48347 6.52071 7.02374 7.06845 7.12031 7.14023 7.14377 7.16393 7.18423 7.20224 7.22237 7.22816 7.24048 7.24772 7.27486 7.31505 7.32762 7.33856 7.34631 7.35232 7.37755 7.38853 7.41110 7.43955 7.44560 7.47340 7.49482 7.52083 7.55850 7.56691 7.57767 7.59090 7.63901 7.66297 7.67579 7.68489 7.71729 7.74108 7.74911 7.78259 7.79793 7.80876 7.82883 7.86418 7.89000 7.90489 7.94136 7.96484 7.99952 8.01531 8.06684 8.08072 8.09238 8.09877 8.10716 8.12588 8.15277 8.20853 8.21342 8.28850 8.29829 8.32666 8.34578 8.34956 8.39868 8.43172 8.45463 8.49662 8.56120 8.66171 8.76364 8.77803 9.32260 10.35997 10.37963 10.38319 10.44213 10.48448 10.69986 10.76631 10.81933 10.89406 11.15843 11.16647 11.21348 11.28060 11.29772 11.48422 14.30791 14.32889 14.34104 14.35174 14.35496 14.36270 14.36425 14.41971 14.57143 14.58354 14.60939 14.61312 14.65962 14.67258 14.83809 14.85982 15.01758 15.02521 15.43358 15.46717 24.27798 24.30548 24.34084 24.45366 24.45831 24.47928 24.51330 24.53523 24.87574 24.99618 25.24594 25.40443 25.70485 36.09283 36.15949 36.17559 50.32131 50.37217 50.49462 50.50094 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 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.414943 -0.426309 -0.492005 -0.450829 -0.647909 0.005198 -0.122082 -0.168232 0.002520 -0.072257 0.397480 0.086673 0.552081 0.646499 -0.594011 -0.703649 0.756941 -0.555966 -0.632614 -0.533054 0.176883 0.136688 0.166437 0.162633 0.141519 0.380133 0.148678 0.163559 0.162199 0.163831 0.146949 0.201191 0.171296 0.170927 0.189605 0.167188 0.179510 0.187229 0.150013 -0.00000 3.1947 -2.8086 2.0298 4.7133 -93.4290 -150.9185 -123.7758 -4.5280 -3.0585 0.2179 29.2788 -28.2107 -1.0680 -4.5280 -3.0585 0.2179 42.6178 -62.6006 3.8935 16.4206 -18.1489 4.8296 0.9487 6.8525 7.0284 0.4241 -3664.2350 -2909.6931 -827.1534 -18.2684 1.0422 -53.8695 25.6016 -5.0217 -21.7273 -1029.9353 -809.4050 -565.3654 -12.0751 -15.0581 -5.7442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-02-24T00:00:00.000 0 Single Point pendimethalin CONF7 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1925173 RMSD=6.472e-09 Dipole=-0.8811806,1.2138417,1.0902626 Quadrupole=19.4705227,-18.6724088,-0.7981139,-10.1553388,-2.5227218,-0.1723716 PG=C01 [X(C13H19N3O4)] 0 0.5555646201 2.5148230976 -1.2008383325 0 0.5654042687 2.8503812528 0.9377415134 0 0.2880570278 -2.891452473 -1.0755872051 0 -1.5468883084 -3.53451239 -0.1284613307 0 1.1527386905 -0.4185479881 -0.6386424566 0 0.2283691819 2.2213946691 -0.0575372494 0 -0.7719922817 -2.635871953 -0.4738458748 0 2.368796458 0.1834045371 -0.037121802 0 3.5765096569 -0.3198794142 -0.8366312384 0 2.4485261609 -0.1259187837 1.4711539638 0 -0.1348402916 -0.2212158024 -0.254087001 0 -0.6507446691 1.049932741 0.1216944486 0 -1.1039144332 -1.2706350281 -0.1739528162 0 -1.9449284926 1.3093486213 0.5563029892 0 3.5892481544 0.171275537 -2.2855026224 0 2.4739068378 -1.6143428469 1.824585952 0 -2.8523674358 0.2214777949 0.6426638087 0 -2.4130168161 -1.0295630476 0.268082 0 -2.4189131787 2.6956621037 0.8958192154 0 -4.2704312261 0.4255763785 1.107698865 0 2.3476010377 1.2654224269 -0.1594308326 0 4.4769206806 0.0261221884 -0.3196587785 0 3.6037082026 -1.4150823603 -0.8128879443 0 1.5954504323 0.3520365822 1.9648429899 0 3.3444432757 0.3703257062 1.8595249955 0 1.3101110577 -1.3666934388 -0.9601175676 0 4.4848070051 -0.1799331219 -2.8063017555 0 2.7183852465 -0.1904192772 -2.8392637913 0 3.5809195916 1.2651592476 -2.329013881 0 3.3596524633 -2.1147272692 1.4240382298 0 2.4836026667 -1.7461039519 2.9102956244 0 1.5924401278 -2.1350158752 1.4380777483 0 -3.0929388923 -1.8693138812 0.3107466966 0 -3.433154582 2.8489333634 0.5243561289 0 -2.4471448646 2.8216111342 1.9835147105 0 -1.7899590466 3.4842028582 0.4865461667 0 -4.303423277 0.9354166286 2.0750148095 0 -4.8405303401 1.0366829023 0.4002100672 0 -4.7814679232 -0.5330039656 1.2107963035