Gaussian 16 GINC-GALAPAGAR APULGAR Optimization metazachlor CONF31 octanol EM64L-G16RevC.01 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 73 73 522 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H16ClN3O)] C1[X(C14H16ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 261.6222999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4905,-2.9457,-1.2389;.0228,-2.6438,.2398;.0357,-.4054,.5727;-2.3592,-.1672,.74;-2.8255,1.0804,.7037;.5899,.875,.2719;-1.1302,-.454,1.4321;.2219,1.5447,-.8978;1.4867,1.4357,1.1928;.5332,-1.5595,.0505;.7668,2.8081,-1.1266;2.0007,2.6984,.9301;-.7193,.9709,-1.9153;1.899,.6862,2.4246;1.6402,3.3828,-.2223;-3.1042,-1.0162,.0019;1.788,-1.3789,-.7893;-4.1245,-.2746,-.5392;-3.8964,1.0286,-.0629;-1.0266,.2882,2.2202;-1.2007,-1.4373,1.8886;.4956,3.3419,-2.0299;2.6959,3.1463,1.6296;-.3043,1.074,-2.9185;-.9428,-.0819,-1.7605;-1.669,1.5082,-1.9079;2.7125,1.2009,2.9339;1.0795,.5914,3.1405;2.2392,-.3248,2.1943;2.0504,4.3657,-.417;-2.8606,-2.0634,-.0796;1.5569,-.8415,-1.7092;2.5459,-.8097,-.2526;-4.9213,-.6204,-1.1764;-4.4758,1.9209,-.2472; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4369945/Gau-8610.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4369945/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazachlor #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 metazachlor CONF31 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.775 1.2132 1.4273 1.4492 1.3609 1.3324 1.4394 1.3493 1.318 1.3972 1.4024 1.0875 1.0864 1.3948 1.5001 1.3884 1.4997 1.5207 1.3824 1.0837 1.3879 1.0831 1.0905 1.0874 1.0912 1.0891 1.0923 1.0913 1.0827 1.3725 1.0783 1.0901 1.0892 1.4062 1.0773 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 117.8671 122.5434 119.5535 119.8983 112.3982 127.5278 105.2717 120.2772 117.9454 121.769 113.2706 109.2852 109.3754 107.0864 109.0813 108.6282 117.9462 123.3513 118.7018 118.4348 121.0172 120.5429 122.9713 122.6431 114.3854 121.0678 119.0215 119.9107 120.6238 119.4366 119.9375 110.4284 113.7492 110.686 107.502 106.909 107.2652 110.6843 112.056 112.046 107.1548 107.6766 106.9666 120.1517 119.9391 119.9073 106.629 121.8495 131.5211 111.2 107.7767 108.1023 110.4675 111.3497 107.7991 104.2785 127.562 128.1575 111.4199 120.1864 128.3924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -94.8837 84.0793 82.9215 -98.1155 80.5593 -38.737 -157.5391 -97.3138 143.3899 24.5879 -175.6859 4.4805 2.0836 -177.75 176.0705 0.5315 -92.6678 27.8836 145.2663 82.1296 -157.3191 -39.9363 -0.4913 179.7087 -175.6138 4.5861 -0.3639 179.2626 178.3847 -1.9232 -0.5378 179.1543 -178.08 2.7379 0.8666 -178.3154 -0.2318 179.8194 -179.9386 0.1126 -131.9572 -10.9935 109.8527 47.7327 168.6964 -70.4574 -0.4314 -179.9089 178.7547 -0.7227 170.9118 -69.5408 50.7088 -8.2531 111.2943 -128.4561 -7.7136 111.9104 -128.34 172.1206 -68.2554 51.4942 0.6563 -179.8447 -179.3953 0.1037 -0.3137 -179.8129 179.1612 -0.338 0.2385 -179.2813 -179.9883 0.4919 0.0788 -179.5093 179.5947 0.0066 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 541 A 522 A 829 541 1603.1298234401 35 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= 522 RedAO= T EigKep= 1.11D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.35D-07 NBFU= 520 Berny optimization. local minimum Step number 27 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00059 0.00359 0.00609 0.00961 0.01262 0.01539 0.01627 0.01715 0.02093 0.02106 0.02166 0.02194 0.02238 0.02248 0.02263 0.02280 0.02299 0.02420 0.02474 0.02822 0.03571 0.04430 0.06125 0.06223 0.06680 0.07097 0.07228 0.07257 0.07322 0.07401 0.09079 0.10525 0.13434 0.14918 0.15435 0.15809 0.15929 0.15983 0.15998 0.16002 0.16010 0.16022 0.16026 0.16058 0.16196 0.16564 0.17008 0.21583 0.22133 0.22806 0.22918 0.23561 0.24353 0.24920 0.25040 0.25286 0.25771 0.26384 0.28890 0.30001 0.30537 0.32448 0.32851 0.33895 0.34305 0.34600 0.34695 0.34777 0.34847 0.34944 0.35012 0.35048 0.35282 0.35528 0.35572 0.35658 0.35694 0.36156 0.36207 0.36336 0.36751 0.39239 0.40110 0.41806 0.42420 0.43449 0.44386 0.46380 0.47232 0.47409 0.48042 0.49289 0.51144 0.53583 0.54704 0.56271 0.61125 0.98885 -5.23372553e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.41063 2.31470 2.72926 2.76184 2.58149 2.56153 2.74592 2.56728 2.51702 2.65339 2.65810 2.05414 2.05454 2.64582 2.84827 2.63852 2.84693 2.89054 2.62800 2.05025 2.63346 2.04987 2.06372 2.06132 2.06731 2.06245 2.06850 2.06763 2.04998 2.60853 2.03806 2.05748 2.05746 2.66781 2.03810 2.04198 2.06503 2.14310 2.07505 2.10103 1.95751 2.22257 1.83011 2.08996 2.05977 2.13337 1.97709 1.90044 1.89574 1.86655 1.90098 1.92288 2.05453 2.13616 2.09246 2.06199 2.10883 2.11229 2.14367 2.14981 1.98969 2.11192 2.07792 2.09334 2.10532 2.08256 2.09528 1.92704 1.96634 1.93011 1.88869 1.87799 1.87051 1.93309 1.94622 1.94451 1.88195 1.88905 1.86612 2.09918 2.09215 2.09184 1.86374 2.11268 2.30675 1.96045 1.86858 1.87144 1.93012 1.93095 1.89970 1.82603 2.22149 2.23565 1.94735 2.09128 2.24453 -1.65046 1.47704 1.49023 -1.66546 1.49110 -0.58326 -2.67750 -1.64963 2.55920 0.46496 -3.07580 0.07225 0.06488 -3.07025 3.08635 0.00914 -1.75974 0.33406 2.41181 1.30683 -2.88256 -0.80480 -0.00759 3.13023 -3.07931 0.05851 -0.00716 3.12928 3.12209 -0.01073 -0.00478 -3.13760 -3.11810 0.03610 0.00902 -3.11996 -0.00456 3.13754 3.12849 -0.01259 -2.67235 -0.55846 1.53434 0.47820 2.59209 -1.59830 -0.00402 -3.13883 3.12494 -0.00987 3.02258 -1.16471 0.91885 -0.10604 1.98986 -2.20977 -0.05924 2.02717 -2.14985 3.07586 -1.12091 0.98525 0.00947 -3.14003 -3.13264 0.00105 -0.00502 -3.13871 3.12975 -0.00394 0.00281 -3.13169 -3.13441 0.01428 0.00280 -3.13307 3.13722 0.00135 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00004 -0.00002 0.00005 0.00001 -0.00008 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00003 0.00002 0.00005 0.00001 -0.00000 0.00001 -0.00006 0.00005 -0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00010 0.00004 -0.00002 -0.00001 0.00008 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00012 0.00011 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00006 -0.00007 0.00063 0.00062 0.00046 0.00044 0.00046 -0.00019 -0.00021 -0.00020 -0.00062 -0.00071 0.00007 -0.00002 -0.00010 0.00016 0.00002 -0.00001 0.00002 -0.00028 -0.00031 -0.00028 -0.00009 -0.00008 0.00019 0.00020 -0.00017 -0.00008 -0.00010 -0.00015 -0.00008 -0.00014 0.00008 0.00005 0.00006 0.00004 0.00005 0.00003 0.00010 0.00009 0.00029 0.00020 0.00027 0.00023 0.00014 0.00021 -0.00000 -0.00000 0.00002 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00031 -0.00037 -0.00040 -0.00022 -0.00029 -0.00031 0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 0.00010 -0.00003 0.00009 0.00012 0.00002 0.00000 -0.00010 3.41066 2.31469 2.72923 2.76189 2.58150 2.56153 2.74590 2.56730 2.51702 2.65337 2.65809 2.05414 2.05454 2.64581 2.84826 2.63852 2.84691 2.89049 2.62801 2.05025 2.63347 2.04987 2.06374 2.06132 2.06730 2.06245 2.06850 2.06763 2.04998 2.60852 2.03806 2.05749 2.05744 2.66784 2.03810 2.04198 2.06501 2.14314 2.07503 2.10108 1.95751 2.22249 1.83010 2.08995 2.05977 2.13337 1.97705 1.90041 1.89576 1.86661 1.90099 1.92288 2.05454 2.13611 2.09251 2.06199 2.10880 2.11233 2.14368 2.14982 1.98966 2.11191 2.07793 2.09334 2.10533 2.08255 2.09529 1.92705 1.96624 1.93015 1.88866 1.87798 1.87059 1.93311 1.94620 1.94451 1.88196 1.88904 1.86611 2.09918 2.09214 2.09184 1.86374 2.11270 2.30674 1.96043 1.86861 1.87146 1.93000 1.93106 1.89969 1.82602 2.22148 2.23566 1.94736 2.09130 2.24451 -1.65051 1.47697 1.49087 -1.66484 1.49156 -0.58282 -2.67704 -1.64982 2.55898 0.46476 -3.07643 0.07154 0.06495 -3.07027 3.08624 0.00930 -1.75972 0.33405 2.41184 1.30655 -2.88286 -0.80508 -0.00767 3.13015 -3.07912 0.05871 -0.00733 3.12920 3.12200 -0.01088 -0.00487 -3.13775 -3.11802 0.03615 0.00909 -3.11993 -0.00451 3.13757 3.12859 -0.01251 -2.67206 -0.55826 1.53461 0.47843 2.59223 -1.59809 -0.00402 -3.13883 3.12497 -0.00985 3.02260 -1.16468 0.91886 -0.10604 1.98986 -2.20979 -0.05955 2.02680 -2.15025 3.07564 -1.12120 0.98494 0.00948 -3.14002 -3.13261 0.00107 -0.00505 -3.13874 3.12971 -0.00398 0.00280 -3.13159 -3.13444 0.01436 0.00292 -3.13306 3.13722 0.00125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.001776 0.000427 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.616626e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8048 1.2249 1.4443 1.4615 1.3661 1.3555 1.4531 1.3585 1.332 1.4041 1.4066 1.087 1.0872 1.4001 1.5072 1.3962 1.5065 1.5296 1.3907 1.0849 1.3936 1.0847 1.0921 1.0908 1.094 1.0914 1.0946 1.0941 1.0848 1.3804 1.0785 1.0888 1.0888 1.4117 1.0785 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.3175 122.7907 118.8918 120.3799 112.157 127.3437 104.8573 119.7457 118.0159 122.2333 113.2791 108.8873 108.618 106.9457 108.9184 110.1728 117.7158 122.3932 119.8892 118.1434 120.8271 121.0255 122.8234 123.1749 114.0006 121.0042 119.056 119.9398 120.6262 119.3222 120.0504 110.4113 112.6631 110.5869 108.2137 107.6006 107.1723 110.7579 111.5102 111.4122 107.8275 108.2345 106.9209 120.274 119.8712 119.8533 106.7845 121.0478 132.1673 112.3255 107.0619 107.2255 110.5877 110.6353 108.845 104.6236 127.282 128.0931 111.5752 119.8218 128.6023 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 -94.5641 84.628 85.3842 -95.4237 85.4336 -33.4184 -153.4094 -94.5168 146.6312 26.6403 -176.2306 4.1396 3.7174 -175.9124 176.8347 0.5236 -100.8256 19.1402 138.1868 74.8759 -165.1583 -46.1117 -0.4346 179.3488 -176.4312 3.3522 -0.4103 179.2946 178.8829 -0.6147 -0.2739 -179.7715 -178.6538 2.0686 0.517 -178.7606 -0.2613 179.7678 179.2493 -0.7216 -153.1144 -31.9974 87.911 27.3986 148.5157 -91.5759 -0.2301 -179.8418 179.046 -0.5657 173.1813 -66.7329 52.646 -6.0754 114.0104 -126.6107 -3.3944 116.1483 -123.1775 176.234 -64.2233 56.4508 0.5425 -179.9104 -179.4869 0.0602 -0.2877 -179.8349 179.3212 -0.226 0.1611 -179.4324 -179.5885 0.8179 0.1605 -179.5119 179.7496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0425408463 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4905,-2.9458,-1.2389;.0228,-2.6438,.2398;.0357,-.4054,.5727;-2.3592,-.1672,.74;-2.8255,1.0804,.7037;.5899,.875,.2719;-1.1302,-.454,1.4321;.2219,1.5447,-.8978;1.4867,1.4357,1.1928;.5332,-1.5595,.0506;.7668,2.8081,-1.1266;2.0007,2.6984,.9301;-.7193,.9709,-1.9153;1.899,.6862,2.4246;1.6402,3.3828,-.2223;-3.1042,-1.0162,.0019;1.788,-1.3789,-.7893;-4.1245,-.2746,-.5392;-3.8964,1.0286,-.0629;-1.0266,.2882,2.2202;-1.2007,-1.4373,1.8886;.4956,3.3419,-2.0299;2.6959,3.1463,1.6296;-.3043,1.074,-2.9185;-.9428,-.0819,-1.7604;-1.669,1.5082,-1.9079;2.7125,1.2009,2.9339;1.0795,.5914,3.1405;2.2392,-.3248,2.1943;2.0504,4.3657,-.4171;-2.8606,-2.0634,-.0796;1.5569,-.8415,-1.7092;2.5458,-.8097,-.2526;-4.9213,-.6204,-1.1765;-4.4758,1.9209,-.2472; 0.000000 2.892611 0.000000 3.970038 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4.812276 1.093971 5.506553 4.297321 3.119396 4.559716 3.109703 2.811269 3.952373 4.483216 3.147810 5.877327 1.764060 1.758199 0.000000 5.933714 5.413878 3.932541 5.770881 6.161946 3.432531 4.468466 4.608574 2.150879 4.544484 4.811613 2.621530 5.964644 1.091400 4.011048 6.915423 4.591633 7.909491 7.448542 3.970825 4.793821 5.875503 2.364157 6.708434 6.112317 6.412640 0.000000 5.808163 4.418888 2.915464 4.301444 4.757303 2.904184 2.966146 4.229434 2.162657 3.746442 4.829709 3.219348 5.346032 1.094601 4.431111 5.483121 4.378006 6.494015 6.061764 2.366179 3.217760 5.896954 3.426447 6.280253 5.398382 5.569488 1.766577 0.000000 4.345068 3.753972 2.756724 4.888608 5.629736 2.811323 3.497560 4.152999 2.161093 2.986329 4.810377 3.288889 5.234140 1.094141 4.473086 5.819509 3.126722 6.982597 6.822307 3.416862 3.613620 5.873643 3.548505 6.051981 5.081990 5.767971 1.770766 1.758536 0.000000 7.395481 7.364798 5.298688 6.565885 6.286115 3.854755 6.112144 3.408342 3.403654 6.161105 2.147909 2.150318 4.664335 4.676308 1.084802 7.556726 5.774194 7.927534 7.161492 5.757883 7.061205 2.472451 2.476766 4.702860 5.494327 5.119507 4.686822 5.311508 5.379318 0.000000 5.333540 2.751421 3.296479 2.126064 3.261149 4.482933 2.806409 4.754574 5.677548 3.253350 6.125045 6.851120 4.033770 5.985467 7.040384 1.078496 4.566499 2.251076 3.277846 3.795482 2.708411 6.622666 7.784473 4.898966 3.307197 3.791291 7.075470 5.686203 5.762139 8.079964 0.000000 2.365570 3.111493 2.753454 4.697072 5.508835 2.749362 4.154628 2.853248 3.605105 2.167107 3.760953 4.352234 3.000018 4.325177 4.420384 4.927146 1.088769 5.863830 6.134656 4.809694 4.575224 4.337011 5.226550 3.349507 2.469149 3.990092 5.118105 4.968712 3.886526 5.329812 4.708853 0.000000 2.367828 3.147596 2.699224 5.095755 5.965839 2.698573 4.076169 3.491645 2.886366 2.167697 4.247222 3.779550 4.214366 3.076335 4.374312 5.623733 1.088759 6.745891 6.873391 4.506040 4.322028 5.099216 4.394685 4.761886 3.837814 5.085073 3.732416 3.868263 2.401656 5.287395 5.385824 1.771048 0.000000 7.665434 5.411349 5.262553 3.247415 3.308530 5.970117 4.631974 5.683781 7.242886 5.613625 6.790048 8.114097 4.574682 7.897256 7.916957 2.207308 6.732836 1.078513 2.243860 5.280303 4.926489 6.926613 9.113262 5.135946 4.287424 3.794700 8.945199 7.543555 7.953117 8.799995 2.758313 6.514570 7.543352 0.000000 8.664960 6.422845 5.253574 3.156961 2.091227 5.433450 4.475393 5.035509 6.435212 6.186808 5.758331 6.990772 4.385290 7.242997 6.690242 3.267913 7.256971 2.250378 1.080571 4.563490 5.165192 5.855597 7.888421 4.979029 4.721466 3.312050 8.135033 6.803983 7.674735 7.409788 4.321205 6.982823 7.762647 2.751308 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0028,-2.7458,-.7722;.4401,-2.5555,.6918;.13,-.3016,.6254;-2.2942,-.4915,.7399;-3.0835,.5968,.5662;.5245,.9958,.1285;-1.0502,-.3859,1.4833;.089,1.4188,-1.1376;1.3281,1.8031,.9538;.8117,-1.447,.3264;.4769,2.6936,-1.5673;1.6874,3.0693,.4879;-.7763,.5588,-2.0227;1.8005,1.3065,2.2954;1.262,3.5126,-.763;-2.7739,-1.5819,.0867;2.0814,-1.2188,-.4956;-3.9408,-1.1907,-.5384;-4.0846,.1732,-.2035;-1.115,.5188,2.0825;-.9496,-1.2558,2.1276;.1557,3.041,-2.5437;2.3088,3.7068,1.1076;-.6188,.8137,-3.0729;-.5782,-.5065,-1.8971;-1.835,.7192,-1.7986;2.5058,2.0097,2.7417;.9665,1.1801,2.9929;2.2945,.3339,2.21;1.5507,4.4977,-1.1137;-2.251,-2.5246,.1195;1.8353,-.8122,-1.4752;2.7495,-.5269,.0146;-4.5952,-1.8005,-1.141;-4.8724,.8571,-.4852; 0.3903953 0.3129173 0.2223110 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= 539 539 539 539 539 MxSgAt= 35 MxSgA2= 35. 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= 522 RedAO= T EigKep= 1.19D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.34D-07 NBFU= 520 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= 538 538 538 538 538 MxSgAt= 35 MxSgA2= 35. 1 -1.80174881e-01 1.65719291e+00 -1.82048490e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006810836 -0.009243172 -0.004303896 -0.008604653 -0.015837616 0.003438918 0.000066712 -0.002885113 -0.000477772 0.006928122 -0.009155557 0.003729294 0.003666502 0.017544174 0.006949267 0.002092376 0.005146487 -0.000817551 0.000835235 -0.002582175 0.010405985 -0.001487469 -0.000473735 -0.002381878 0.001144698 -0.000932139 0.002700963 0.004117303 0.009634354 -0.001097447 -0.000864378 0.002529074 -0.003797528 0.003224018 0.002334537 0.002639210 -0.002573234 -0.002489568 -0.002563306 0.001861994 -0.001251450 0.003387002 0.001718821 0.004489449 -0.000799148 -0.001172884 -0.011679123 -0.003714633 0.000619280 0.008986299 -0.000837662 -0.006072814 -0.000318418 -0.004393947 -0.011910474 0.005804201 -0.007042350 0.000373680 0.000911317 -0.000509310 0.000359406 -0.001376678 -0.001348868 -0.000415786 0.000418138 -0.000993279 0.000797564 0.000340291 0.000882161 0.001292430 0.000629378 -0.001834839 -0.000253240 -0.001149682 0.001429397 -0.001588703 0.000919645 0.000804427 0.001295835 0.001130042 0.000579643 -0.001831720 -0.000291383 0.000430658 -0.000185263 -0.001930370 -0.001133324 0.000548294 0.001404162 -0.000230510 0.001033496 0.000034930 0.000489813 -0.000638850 -0.000581262 -0.000026957 -0.000351394 -0.000372937 0.000939169 -0.000545615 -0.000419098 -0.000459547 -0.000290125 0.000712999 -0.000042153 0.017544174 0.004303991 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.09650267849 -1243.09654556076 -0.000042882275 -1243.09654579597 -0.000000235209 -1243.09654600650 -0.000000210528 -1243.09654602618 -0.000000019683 -1243.09654603063 -0.000000004449 -1243.09654603095 -0.000000000317 -1243.09654603090 0.000000000043 -1243.09654603086 0.000000000047 -1243.09654603 9 1.238581169365e+03 -6.093773492440e+03 2.022490313176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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) PT69022.600S 2022-11-12T08:58:04.000 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.315560 -0.369890 0.408745 0.247584 -0.258078 -0.870560 -0.096235 0.263710 0.192038 0.321859 0.025484 -0.268127 -0.811456 -0.530177 -0.193639 -0.118202 -0.835735 -0.198427 -0.199628 0.214897 0.222682 0.152232 0.148901 0.181916 0.161312 0.196366 0.165219 0.185097 0.170769 0.157475 0.179704 0.268503 0.250822 0.158979 0.160300 -0.00000 -101.54824 -19.11307 -14.39379 -14.36267 -14.33601 -10.29918 -10.25252 -10.24072 -10.21748 -10.20709 -10.19344 -10.19315 -10.19314 -10.17857 -10.17434 -10.17396 -10.16801 -10.16577 -10.16216 -9.46253 -7.22722 -7.21721 -7.21720 -1.06898 -1.05594 -0.96601 -0.86785 -0.86217 -0.84095 -0.79165 -0.79054 -0.76331 -0.73794 -0.70601 -0.68478 -0.68145 -0.62757 -0.60729 -0.59028 -0.58306 -0.55643 -0.54180 -0.52621 -0.51288 -0.49524 -0.47858 -0.47330 -0.45598 -0.44964 -0.44297 -0.43383 -0.42766 -0.42267 -0.41693 -0.41060 -0.40906 -0.40809 -0.40212 -0.39787 -0.39210 -0.37602 -0.35458 -0.35228 -0.35166 -0.31186 -0.30898 -0.30705 -0.29391 -0.27986 -0.26736 -0.25872 -0.25330 -0.24964 -0.02798 -0.01751 -0.01085 -0.00157 0.00227 0.00458 0.01728 0.01839 0.02035 0.03390 0.03540 0.03784 0.04410 0.04555 0.04801 0.05487 0.06102 0.06453 0.06692 0.07019 0.07477 0.07733 0.08039 0.08530 0.08988 0.09506 0.09621 0.10293 0.10451 0.11116 0.11355 0.11418 0.12041 0.12458 0.12864 0.13469 0.13636 0.14110 0.14497 0.15033 0.15080 0.15398 0.16036 0.16248 0.16344 0.16356 0.16763 0.17355 0.17539 0.18060 0.18287 0.18705 0.19078 0.19198 0.19503 0.19871 0.19927 0.20389 0.20793 0.20852 0.21070 0.21609 0.21768 0.22377 0.22539 0.22741 0.23118 0.23738 0.23954 0.24283 0.24726 0.24911 0.25030 0.25374 0.25821 0.26244 0.26474 0.26974 0.27112 0.27367 0.28206 0.28468 0.28803 0.29442 0.29631 0.30021 0.30574 0.30917 0.31097 0.31510 0.31845 0.32468 0.33149 0.33972 0.34176 0.34465 0.34751 0.35243 0.35966 0.36566 0.37056 0.37347 0.38304 0.39122 0.39379 0.40086 0.40506 0.41382 0.42169 0.42955 0.44564 0.44892 0.45200 0.46584 0.47106 0.47491 0.47854 0.48417 0.49271 0.50341 0.51408 0.52119 0.53110 0.54770 0.54904 0.55871 0.56338 0.56968 0.57391 0.58296 0.58944 0.59227 0.59482 0.60782 0.61510 0.62177 0.63023 0.63637 0.64338 0.65752 0.66104 0.66410 0.66646 0.67640 0.68051 0.69219 0.69287 0.69697 0.70410 0.70863 0.71590 0.72079 0.72681 0.72811 0.73600 0.74000 0.74186 0.74411 0.74648 0.75582 0.76864 0.77424 0.77501 0.77987 0.78696 0.79753 0.80356 0.82197 0.82519 0.83215 0.84613 0.84977 0.85293 0.86365 0.87310 0.87867 0.89257 0.89690 0.89927 0.90271 0.91752 0.92881 0.93879 0.95382 0.96550 0.97090 0.97673 0.97996 0.98564 0.99842 1.00487 1.00985 1.01734 1.02863 1.03751 1.05003 1.06364 1.06505 1.07157 1.08368 1.09463 1.10525 1.12095 1.12537 1.13443 1.14625 1.15744 1.17563 1.18357 1.20615 1.22506 1.23548 1.24330 1.24803 1.26164 1.29504 1.29753 1.30572 1.31213 1.34662 1.35306 1.36963 1.37932 1.39128 1.40598 1.42608 1.45753 1.46064 1.47583 1.48845 1.49519 1.50254 1.51089 1.51327 1.51941 1.53176 1.53983 1.55195 1.55787 1.56962 1.57642 1.58576 1.59147 1.59928 1.60491 1.61305 1.63072 1.64122 1.64226 1.64648 1.66734 1.67953 1.68692 1.68873 1.69614 1.71070 1.72833 1.73507 1.73793 1.74387 1.76356 1.77121 1.78127 1.79342 1.79561 1.80690 1.81878 1.81986 1.82864 1.84433 1.85074 1.86006 1.86895 1.89092 1.89495 1.90241 1.91632 1.91887 1.92864 1.94111 1.94217 1.95952 1.96972 1.97978 1.99692 2.01203 2.02928 2.04025 2.05156 2.05662 2.07377 2.08140 2.10635 2.10807 2.12752 2.14755 2.16958 2.17852 2.18794 2.20493 2.21937 2.23291 2.23397 2.24305 2.27025 2.28185 2.29588 2.30705 2.32469 2.33161 2.35696 2.37320 2.39166 2.40738 2.42309 2.43371 2.46062 2.47084 2.47680 2.48849 2.49486 2.50491 2.51423 2.53215 2.54531 2.54872 2.55770 2.57330 2.58702 2.60053 2.60373 2.61379 2.62105 2.64143 2.64611 2.66159 2.67688 2.68912 2.70328 2.70979 2.71458 2.71693 2.73295 2.74858 2.75111 2.75770 2.77085 2.78178 2.79147 2.80110 2.81237 2.82059 2.82507 2.83144 2.83868 2.85446 2.86861 2.87799 2.89982 2.90564 2.92013 2.92652 2.93486 2.96597 2.98675 3.00403 3.00647 3.01899 3.04486 3.05619 3.07401 3.07600 3.11574 3.14532 3.17140 3.20774 3.21105 3.24595 3.27960 3.30905 3.31687 3.33015 3.37128 3.41207 3.42199 3.45672 3.48662 3.49830 3.58069 3.59318 3.63077 3.67118 3.68428 3.70573 3.71889 3.74481 3.80848 3.81854 3.83096 3.84914 3.86285 3.88290 3.92008 3.93143 4.02794 4.03379 4.08649 4.09625 4.10952 4.11994 4.13624 4.16728 4.25030 4.34424 4.36216 4.62772 4.84907 4.85574 5.00228 5.05557 5.11527 5.25019 5.43133 5.78578 9.76909 23.63218 23.81021 23.82075 23.87863 23.92748 23.93494 23.95378 24.00059 24.00559 24.01387 24.09049 24.10163 24.18048 24.18544 25.87328 25.94872 26.55945 35.52944 35.56998 35.60998 50.02769 215.76217 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.313585 -0.376224 0.432945 0.254172 -0.291168 -0.894823 -0.092063 0.296058 0.206457 0.304862 -0.048684 -0.243818 -0.713727 -0.541533 -0.226211 -0.124662 -0.822506 -0.203622 -0.209195 0.221077 0.223084 0.152528 0.150792 0.169889 0.160898 0.196061 0.166649 0.184959 0.170982 0.159597 0.185461 0.261949 0.250174 0.161163 0.164894 -0.00000 1.86099605e-01 1.76388687e+00 -1.78612812e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4730 4.4834 -0.4540 4.5310 -122.7917 -132.0866 -111.5028 16.4285 8.8827 0.0826 -0.6647 -9.9596 10.6242 16.4285 8.8827 0.0826 -18.4775 51.0098 8.0410 -7.3556 5.8139 -12.6843 5.4015 7.0907 -14.1469 4.9597 -3422.8899 -2655.3348 -990.3967 37.4875 166.9978 138.0913 -9.7317 -0.1238 -14.3877 -1027.1830 -766.6209 -594.3249 14.6748 29.9493 11.7569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1243.096546 7.467E-9 7.858E-6 3.3964759,-10.4877777,7.0913018,9.2551681,8.0403717,-3.9143782 C01 [X(C14H16Cl1N3O1)] 0.4796258 1.7149101 0.0829147 -0.000003920 -0.000001952 0.000006516 0.000006270 -0.000002830 0.000003810 -0.000008484 0.000025771 -0.000029138 -0.000000480 0.000020570 0.000019852 0.000007050 0.000006417 -0.000010777 0.000001444 -0.000012220 0.000014648 -0.000013547 -0.000012231 0.000003866 0.000001888 0.000007431 0.000001352 0.000006431 -0.000003615 0.000004848 0.000004690 -0.000013496 -0.000013357 0.000002551 -0.000000985 -0.000000375 -0.000003841 -0.000000700 0.000003933 -0.000004735 -0.000004303 0.000006015 -0.000002310 -0.000003143 -0.000001418 0.000004640 0.000001807 0.000003684 -0.000006810 -0.000015256 -0.000024501 0.000003266 -0.000008853 0.000014661 0.000009664 -0.000000351 -0.000014353 -0.000006254 0.000003062 0.000002739 0.000001372 0.000001352 -0.000001107 -0.000004803 0.000004154 0.000002352 0.000004330 0.000000085 0.000002184 -0.000000492 -0.000002438 0.000006295 0.000004983 0.000001962 -0.000004793 0.000011018 -0.000000284 0.000003151 0.000004666 0.000003844 -0.000004447 -0.000003331 -0.000002317 0.000005858 -0.000007730 -0.000000456 0.000001321 -0.000005683 -0.000003989 0.000002250 0.000002640 -0.000000949 0.000004655 -0.000001947 0.000001022 -0.000002706 -0.000003041 0.000004314 0.000005850 -0.000001187 0.000006528 0.000002678 0.000000821 0.000000890 -0.000007113 0.000000873 0.000001160 -0.000008432 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4268,-3.0031,-1.2556;-.0633,-2.6163,.2924;.0099,-.3589,.5739;-2.4114,-.1594,.7273;-3.0069,1.0582,.7413;.6157,.9156,.2663;-1.1653,-.3763,1.4426;.254,1.5932,-.9091;1.5459,1.4428,1.1803;.4885,-1.5422,.0871;.8496,2.8366,-1.1534;2.1117,2.688,.8997;-.7461,1.034,-1.8883;1.9317,.6758,2.4182;1.7635,3.3814,-.2579;-3.0694,-1.0425,-.0682;1.7761,-1.4048,-.727;-4.1556,-.3725,-.5942;-4.0671,.929,-.0545;-1.0754,.4243,2.1723;-1.2107,-1.339,1.9459;.5887,3.3773,-2.0571;2.8332,3.1114,1.5902;-.5508,1.4166,-2.8924;-.7296,-.0559,-1.9296;-1.7621,1.3315,-1.6127;2.7464,1.1758,2.9448;1.0902,.5844,3.1123;2.2548,-.3406,2.1739;2.2128,4.3469,-.4648;-2.7125,-2.0526,-.1921;1.5993,-.8184,-1.6271;2.5525,-.9195,-.1379;-4.9049,-.766,-1.2627;-4.7294,1.769,-.2079; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization metazachlor CONF31 octanol EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4268,-3.0031,-1.2556;-.0633,-2.6163,.2924;.0099,-.3589,.5739;-2.4114,-.1594,.7273;-3.0069,1.0582,.7413;.6157,.9156,.2663;-1.1653,-.3763,1.4426;.254,1.5932,-.9091;1.5459,1.4428,1.1803;.4885,-1.5422,.0871;.8496,2.8366,-1.1534;2.1117,2.688,.8997;-.7461,1.034,-1.8883;1.9317,.6758,2.4182;1.7635,3.3814,-.2579;-3.0694,-1.0425,-.0682;1.7761,-1.4048,-.727;-4.1556,-.3725,-.5942;-4.0671,.929,-.0545;-1.0754,.4243,2.1723;-1.2107,-1.339,1.9459;.5887,3.3773,-2.0571;2.8332,3.1114,1.5902;-.5508,1.4166,-2.8924;-.7296,-.0559,-1.9296;-1.7621,1.3315,-1.6127;2.7464,1.1758,2.9448;1.0902,.5844,3.1123;2.2548,-.3406,2.1739;2.2128,4.3469,-.4648;-2.7125,-2.0526,-.1921;1.5993,-.8184,-1.6271;2.5525,-.9195,-.1379;-4.9049,-.766,-1.2627;-4.7294,1.769,-.2079; Optimization metazachlor CONF31 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazachlor/octanol/CONF31/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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8048 1.2249 1.4443 1.4615 1.3661 1.3555 1.4531 1.3585 1.332 1.4041 1.4066 1.087 1.0872 1.4001 1.5072 1.3962 1.5065 1.5296 1.3907 1.0849 1.3936 1.0847 1.0921 1.0908 1.094 1.0914 1.0946 1.0941 1.0848 1.3804 1.0785 1.0888 1.0888 1.4117 1.0785 1.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.3175 122.7907 118.8918 120.3799 112.157 127.3437 104.8573 119.7457 118.0159 122.2333 113.2791 108.8873 108.618 106.9457 108.9184 110.1728 117.7158 122.3932 119.8892 118.1434 120.8271 121.0255 122.8234 123.1749 114.0006 121.0042 119.056 119.9398 120.6262 119.3222 120.0504 110.4113 112.6631 110.5869 108.2137 107.6006 107.1723 110.7579 111.5102 111.4122 107.8275 108.2345 106.9209 120.274 119.8712 119.8533 106.7845 121.0478 132.1673 112.3255 107.0619 107.2255 110.5877 110.6353 108.845 104.6236 127.282 128.0931 111.5752 119.8218 128.6023 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -94.5641 84.628 85.3842 -95.4237 85.4336 -33.4184 -153.4094 -94.5168 146.6312 26.6403 -176.2306 4.1396 3.7174 -175.9124 176.8347 0.5236 -100.8256 19.1402 138.1868 74.8759 -165.1583 -46.1117 -0.4346 179.3488 -176.4312 3.3522 -0.4103 179.2946 178.8829 -0.6147 -0.2739 -179.7715 -178.6538 2.0686 0.517 -178.7606 -0.2613 179.7678 179.2493 -0.7216 -153.1144 -31.9974 87.911 27.3986 148.5157 -91.5759 -0.2301 -179.8418 179.046 -0.5657 173.1813 -66.7329 52.646 -6.0754 114.0104 -126.6107 -3.3944 116.1483 -123.1775 176.234 -64.2233 56.4508 0.5425 -179.9104 -179.4869 0.0602 -0.2877 -179.8349 179.3212 -0.226 0.1611 -179.4324 -179.5885 0.8179 0.1605 -179.5119 179.7496 0.0772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00060 0.00192 0.00366 0.00762 0.00833 0.01125 0.01231 0.01498 0.01627 0.01712 0.01928 0.01962 0.02232 0.02375 0.02437 0.02506 0.02640 0.02790 0.03304 0.04286 0.05067 0.05289 0.05499 0.05585 0.05624 0.05832 0.05857 0.06070 0.06621 0.07122 0.08991 0.09204 0.10061 0.10351 0.11121 0.11168 0.12069 0.12133 0.12256 0.12347 0.12420 0.14025 0.14322 0.14549 0.15266 0.15814 0.16694 0.18063 0.18540 0.19246 0.19315 0.19483 0.19904 0.20306 0.21395 0.22272 0.22837 0.23658 0.24607 0.24835 0.25892 0.27965 0.30346 0.30771 0.31331 0.31596 0.32980 0.33262 0.33493 0.33692 0.34270 0.34378 0.34427 0.34561 0.34968 0.35152 0.35271 0.35419 0.35538 0.35646 0.36318 0.36412 0.37099 0.37209 0.37987 0.38962 0.41014 0.41986 0.43561 0.44471 0.45822 0.47465 0.47768 0.50785 0.53716 0.55596 0.60525 0.77459 Angle between quadratic step and forces= 68.06 degrees. 1 2 0.00066486 0.00000023 0.00000010 0.00000002 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 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 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 3.41063 2.31470 2.72926 2.76184 2.58149 2.56153 2.74592 2.56728 2.51702 2.65339 2.65810 2.05414 2.05454 2.64582 2.84827 2.63852 2.84693 2.89054 2.62800 2.05025 2.63346 2.04987 2.06372 2.06132 2.06731 2.06245 2.06850 2.06763 2.04998 2.60853 2.03806 2.05748 2.05746 2.66781 2.03810 2.04198 2.06503 2.14310 2.07505 2.10103 1.95751 2.22257 1.83011 2.08996 2.05977 2.13337 1.97709 1.90044 1.89574 1.86655 1.90098 1.92288 2.05453 2.13616 2.09246 2.06199 2.10883 2.11229 2.14367 2.14981 1.98969 2.11192 2.07792 2.09334 2.10532 2.08256 2.09528 1.92704 1.96634 1.93011 1.88869 1.87799 1.87051 1.93309 1.94622 1.94451 1.88195 1.88905 1.86612 2.09918 2.09215 2.09184 1.86374 2.11268 2.30675 1.96045 1.86858 1.87144 1.93012 1.93095 1.89970 1.82603 2.22149 2.23565 1.94735 2.09128 2.24453 -1.65046 1.47704 1.49023 -1.66546 1.49110 -0.58326 -2.67750 -1.64963 2.55920 0.46496 -3.07580 0.07225 0.06488 -3.07025 3.08635 0.00914 -1.75974 0.33406 2.41181 1.30683 -2.88256 -0.80480 -0.00759 3.13023 -3.07931 0.05851 -0.00716 3.12928 3.12209 -0.01073 -0.00478 -3.13760 -3.11810 0.03610 0.00902 -3.11996 -0.00456 3.13754 3.12849 -0.01259 -2.67235 -0.55846 1.53434 0.47820 2.59209 -1.59830 -0.00402 -3.13883 3.12494 -0.00987 3.02258 -1.16471 0.91885 -0.10604 1.98986 -2.20977 -0.05924 2.02717 -2.14985 3.07586 -1.12091 0.98525 0.00947 -3.14003 -3.13264 0.00105 -0.00502 -3.13871 3.12975 -0.00394 0.00281 -3.13169 -3.13441 0.01428 0.00280 -3.13307 3.13722 0.00135 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00010 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00011 -0.00009 0.00003 0.00008 -0.00001 -0.00003 -0.00012 3.41060 2.31470 2.72923 2.76189 2.58151 2.56152 2.74591 2.56734 2.51703 2.65338 2.65809 2.05414 2.05454 2.64581 2.84826 2.63852 2.84692 2.89049 2.62802 2.05025 2.63347 2.04987 2.06374 2.06133 2.06730 2.06245 2.06850 2.06763 2.04998 2.60851 2.03806 2.05749 2.05745 2.66783 2.03810 2.04198 2.06503 2.14311 2.07505 2.10109 1.95751 2.22247 1.83010 2.08991 2.05981 2.13337 1.97702 1.90040 1.89580 1.86661 1.90101 1.92285 2.05455 2.13604 2.09256 2.06198 2.10881 2.11233 2.14368 2.14981 1.98968 2.11190 2.07793 2.09335 2.10534 2.08255 2.09528 1.92707 1.96620 1.93014 1.88871 1.87798 1.87057 1.93311 1.94616 1.94455 1.88195 1.88905 1.86612 2.09918 2.09215 2.09183 1.86373 2.11268 2.30678 1.96042 1.86865 1.87148 1.93000 1.93104 1.89966 1.82603 2.22148 2.23564 1.94736 2.09130 2.24452 -1.65057 1.47692 1.49115 -1.66454 1.49199 -0.58236 -2.67657 -1.64972 2.55911 0.46490 -3.07673 0.07125 0.06499 -3.07022 3.08607 0.00926 -1.75994 0.33380 2.41157 1.30617 -2.88327 -0.80550 -0.00766 3.13023 -3.07895 0.05894 -0.00729 3.12924 3.12207 -0.01084 -0.00481 -3.13772 -3.11808 0.03602 0.00904 -3.12005 -0.00453 3.13756 3.12860 -0.01249 -2.67253 -0.55869 1.53412 0.47793 2.59177 -1.59861 -0.00402 -3.13884 3.12504 -0.00978 3.02248 -1.16483 0.91870 -0.10625 1.98963 -2.21002 -0.05912 2.02727 -2.14983 3.07606 -1.12073 0.98535 0.00945 -3.14003 -3.13264 0.00105 -0.00502 -3.13872 3.12975 -0.00395 0.00280 -3.13158 -3.13450 0.01430 0.00289 -3.13308 3.13719 0.00122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.002468 0.000665 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.717304e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1589.6485623476 35 35 35 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 -0.0423271158 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.957532 0.000000 4.022479 2.276065 0.000000 5.952031 3.426180 2.434343 0.000000 7.071560 4.729468 3.337257 1.355503 0.000000 4.577409 3.596675 1.444264 3.245166 3.656327 0.000000 5.204177 2.748578 1.461501 1.453081 2.437430 2.494879 0.000000 5.095828 4.389142 2.463681 3.585208 3.693696 1.404111 3.379914 0.000000 5.145422 4.455795 2.443950 4.293261 4.590001 1.406604 3.275418 2.461076 0.000000 2.773892 1.224886 1.366063 3.275807 4.405374 2.467594 2.435439 3.298229 3.350105 0.000000 6.049761 5.714691 3.728239 4.811120 4.650267 2.400094 4.595819 1.400106 2.805962 4.565399 0.000000 6.093736 5.765030 3.715821 5.347487 5.374094 2.404320 4.519230 2.814448 1.396244 4.603257 2.414551 0.000000 5.173583 4.306615 2.928243 3.322536 3.468011 2.551634 3.641429 1.507237 3.851796 3.473258 2.516998 4.321496 0.000000 5.222646 4.397367 2.857454 4.734858 5.229483 2.533775 3.413200 3.837584 1.506529 3.526493 4.312336 2.527347 5.083786 0.000000 6.495961 6.293888 4.213909 5.562161 5.399275 2.769954 5.058659 2.429030 2.423636 5.097728 1.390679 1.393569 3.803455 3.809248 0.000000 5.955053 3.412260 3.218998 1.358546 2.252125 4.186371 2.520321 4.324237 5.388518 3.596150 5.619887 6.457330 3.608708 5.843427 6.554671 0.000000 1.804826 2.427034 2.430155 4.604452 5.576671 2.778044 3.796913 3.367234 3.435013 1.529607 4.362283 4.417015 3.695691 3.774258 4.809184 4.903509 0.000000 7.119452 4.750561 4.326267 2.198670 2.269367 5.016454 3.618106 4.838179 6.241076 4.837361 5.971840 7.132835 3.908756 6.872316 7.017170 1.380373 6.022380 0.000000 7.686058 5.359102 4.321558 2.130109 1.331950 4.693752 3.516502 4.454581 5.770097 5.184607 5.387027 6.494732 3.795177 6.493361 6.328597 2.209624 6.327893 1.411746 0.000000 5.980212 3.715294 2.084727 2.052745 2.486029 2.594950 1.087004 3.553672 2.982007 3.265052 4.537065 4.111112 4.119373 3.027539 4.765465 3.338816 4.458959 4.216220 3.763512 0.000000 5.123492 2.383649 2.081491 2.077956 3.228560 3.352534 1.087217 4.346696 3.990363 2.526502 5.593327 5.324413 4.533010 3.762559 5.998706 2.756680 4.008647 4.007329 4.159859 1.782896 0.000000 6.688082 6.470612 4.606143 5.409413 5.112504 3.385109 5.423465 2.147764 3.890883 5.367423 1.084946 3.396613 2.702023 5.397222 2.148757 6.072222 5.103702 6.221708 5.628578 5.420087 6.442416 0.000000 6.756575 6.548373 4.587689 6.240867 6.248404 3.389957 5.307912 3.899167 2.146997 5.423403 3.396701 1.084744 5.406177 2.725933 2.152365 7.405802 5.184901 8.108797 7.421697 4.778725 6.023747 4.290815 0.000000 5.574916 5.161936 3.934782 4.364383 4.400526 3.404296 4.731219 2.147676 4.580766 4.325798 2.646016 4.804703 1.092075 5.908821 4.019564 4.512930 4.250232 4.634365 4.544839 5.187609 5.606924 2.416697 5.866647 0.000000 4.370789 3.455067 2.628055 3.146160 3.682531 2.752412 3.415325 2.174534 4.134658 2.785740 3.385642 4.858708 1.090804 5.149913 4.563468 3.148471 3.089485 3.690687 3.952829 4.144415 4.110632 3.679790 5.925770 1.768376 0.000000 6.038506 4.701160 3.283150 2.849613 2.676908 3.058985 3.550764 2.151306 4.330775 4.026512 3.049063 4.812276 1.093971 5.506553 4.297321 3.119396 4.559716 3.109703 2.811269 3.952373 4.483216 3.147810 5.877327 1.764060 1.758199 0.000000 5.933714 5.413878 3.932541 5.770881 6.161946 3.432531 4.468466 4.608574 2.150879 4.544484 4.811613 2.621530 5.964644 1.091400 4.011048 6.915423 4.591633 7.909491 7.448542 3.970825 4.793821 5.875503 2.364157 6.708434 6.112317 6.412640 0.000000 5.808163 4.418888 2.915464 4.301444 4.757303 2.904184 2.966146 4.229434 2.162657 3.746442 4.829709 3.219348 5.346032 1.094601 4.431111 5.483121 4.378006 6.494015 6.061764 2.366179 3.217760 5.896954 3.426447 6.280253 5.398382 5.569488 1.766577 0.000000 4.345068 3.753972 2.756724 4.888608 5.629736 2.811323 3.497560 4.152999 2.161093 2.986329 4.810377 3.288889 5.234140 1.094141 4.473086 5.819509 3.126722 6.982597 6.822307 3.416862 3.613620 5.873643 3.548505 6.051981 5.081990 5.767971 1.770766 1.758536 0.000000 7.395481 7.364798 5.298688 6.565885 6.286115 3.854755 6.112144 3.408342 3.403654 6.161105 2.147909 2.150318 4.664335 4.676308 1.084802 7.556726 5.774194 7.927534 7.161492 5.757883 7.061205 2.472451 2.476766 4.702860 5.494327 5.119507 4.686822 5.311508 5.379318 0.000000 5.333540 2.751421 3.296479 2.126064 3.261149 4.482933 2.806409 4.754574 5.677548 3.253350 6.125045 6.851120 4.033770 5.985467 7.040384 1.078496 4.566499 2.251076 3.277846 3.795482 2.708411 6.622666 7.784473 4.898966 3.307197 3.791291 7.075470 5.686203 5.762139 8.079964 0.000000 2.365570 3.111493 2.753454 4.697072 5.508835 2.749362 4.154628 2.853248 3.605105 2.167107 3.760953 4.352234 3.000018 4.325177 4.420384 4.927146 1.088769 5.863830 6.134656 4.809694 4.575224 4.337011 5.226550 3.349507 2.469149 3.990092 5.118105 4.968712 3.886526 5.329812 4.708853 0.000000 2.367828 3.147596 2.699224 5.095755 5.965839 2.698573 4.076169 3.491645 2.886366 2.167697 4.247222 3.779550 4.214366 3.076335 4.374312 5.623733 1.088759 6.745891 6.873391 4.506040 4.322028 5.099216 4.394685 4.761886 3.837814 5.085073 3.732416 3.868263 2.401656 5.287395 5.385824 1.771048 0.000000 7.665434 5.411349 5.262553 3.247415 3.308530 5.970117 4.631974 5.683781 7.242886 5.613625 6.790048 8.114097 4.574682 7.897256 7.916957 2.207308 6.732836 1.078513 2.243860 5.280303 4.926489 6.926613 9.113262 5.135946 4.287424 3.794700 8.945199 7.543555 7.953117 8.799995 2.758313 6.514570 7.543352 0.000000 8.664960 6.422845 5.253574 3.156961 2.091227 5.433450 4.475393 5.035509 6.435212 6.186808 5.758331 6.990772 4.385290 7.242997 6.690242 3.267913 7.256971 2.250378 1.080571 4.563490 5.165192 5.855597 7.888421 4.979029 4.721466 3.312050 8.135033 6.803983 7.674735 7.409788 4.321205 6.982823 7.762647 2.751308 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0028,-2.7458,-.7722;.4401,-2.5555,.6918;.13,-.3016,.6254;-2.2942,-.4915,.7399;-3.0835,.5968,.5662;.5245,.9958,.1285;-1.0502,-.3859,1.4833;.089,1.4188,-1.1376;1.3281,1.8031,.9538;.8117,-1.447,.3264;.4769,2.6936,-1.5673;1.6874,3.0693,.4879;-.7763,.5588,-2.0227;1.8005,1.3065,2.2954;1.262,3.5126,-.763;-2.7739,-1.5819,.0867;2.0814,-1.2188,-.4956;-3.9408,-1.1907,-.5384;-4.0846,.1732,-.2035;-1.115,.5188,2.0825;-.9496,-1.2558,2.1276;.1557,3.041,-2.5437;2.3088,3.7068,1.1076;-.6188,.8137,-3.0729;-.5782,-.5065,-1.8971;-1.835,.7192,-1.7986;2.5058,2.0097,2.7417;.9665,1.1801,2.9929;2.2945,.3339,2.21;1.5507,4.4977,-1.1137;-2.251,-2.5246,.1195;1.8353,-.8122,-1.4752;2.7495,-.5269,.0146;-4.5952,-1.8005,-1.141;-4.8724,.8571,-.4852; 0.3903953 0.3129173 0.2223110 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= 522 RedAO= T EigKep= 1.19D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.34D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09654603098 -1243.09654603 1 1.238581169664e+03 -6.093773484776e+03 2.022490305212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10809 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9396231763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 136503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 2.23D+02 5.77D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 4.59D+01 1.02D+00. 105 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 3.95D-01 7.06D-02. 105 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 1.87D-03 4.24D-03. 105 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 4.43D-06 2.01D-04. 100 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 7.83D-09 5.45D-06. 35 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.04D-11 2.53D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.38D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 663 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.978 9.007 300.922 31.151 -5.991 244.521 273.559 7.984 339.966 37.813 -5.273 276.998 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26288.300S 2022-11-12T09:52:58.000 -101.54824 -19.11307 -14.39379 -14.36267 -14.33601 -10.29918 -10.25252 -10.24072 -10.21748 -10.20709 -10.19344 -10.19315 -10.19314 -10.17857 -10.17434 -10.17396 -10.16801 -10.16577 -10.16216 -9.46253 -7.22722 -7.21721 -7.21720 -1.06898 -1.05594 -0.96601 -0.86785 -0.86217 -0.84095 -0.79165 -0.79054 -0.76331 -0.73794 -0.70601 -0.68478 -0.68145 -0.62757 -0.60729 -0.59028 -0.58306 -0.55643 -0.54180 -0.52621 -0.51288 -0.49524 -0.47858 -0.47330 -0.45598 -0.44964 -0.44297 -0.43383 -0.42766 -0.42267 -0.41693 -0.41060 -0.40906 -0.40809 -0.40212 -0.39787 -0.39210 -0.37602 -0.35458 -0.35228 -0.35166 -0.31186 -0.30898 -0.30705 -0.29391 -0.27986 -0.26736 -0.25872 -0.25330 -0.24964 -0.02798 -0.01751 -0.01085 -0.00157 0.00227 0.00458 0.01728 0.01839 0.02035 0.03390 0.03540 0.03784 0.04410 0.04555 0.04801 0.05487 0.06102 0.06453 0.06692 0.07019 0.07477 0.07733 0.08039 0.08530 0.08988 0.09506 0.09621 0.10293 0.10451 0.11115 0.11355 0.11418 0.12041 0.12458 0.12864 0.13469 0.13636 0.14110 0.14497 0.15033 0.15080 0.15398 0.16036 0.16248 0.16344 0.16356 0.16763 0.17355 0.17539 0.18060 0.18287 0.18705 0.19078 0.19198 0.19503 0.19871 0.19927 0.20389 0.20793 0.20852 0.21070 0.21609 0.21768 0.22377 0.22539 0.22741 0.23118 0.23738 0.23954 0.24283 0.24726 0.24911 0.25030 0.25374 0.25821 0.26244 0.26474 0.26974 0.27112 0.27367 0.28206 0.28468 0.28803 0.29442 0.29631 0.30021 0.30574 0.30917 0.31097 0.31510 0.31845 0.32468 0.33149 0.33972 0.34176 0.34465 0.34751 0.35243 0.35966 0.36566 0.37056 0.37347 0.38304 0.39122 0.39379 0.40086 0.40506 0.41382 0.42169 0.42955 0.44564 0.44892 0.45200 0.46584 0.47106 0.47491 0.47854 0.48417 0.49271 0.50341 0.51408 0.52119 0.53110 0.54770 0.54904 0.55871 0.56338 0.56968 0.57391 0.58296 0.58944 0.59227 0.59482 0.60782 0.61510 0.62177 0.63023 0.63637 0.64338 0.65752 0.66104 0.66410 0.66646 0.67640 0.68051 0.69219 0.69287 0.69697 0.70410 0.70863 0.71590 0.72079 0.72681 0.72811 0.73600 0.74000 0.74186 0.74411 0.74648 0.75582 0.76864 0.77424 0.77501 0.77987 0.78696 0.79753 0.80356 0.82197 0.82519 0.83215 0.84613 0.84977 0.85293 0.86365 0.87310 0.87867 0.89257 0.89690 0.89927 0.90271 0.91752 0.92881 0.93879 0.95382 0.96550 0.97090 0.97673 0.97996 0.98564 0.99842 1.00487 1.00985 1.01734 1.02863 1.03751 1.05003 1.06364 1.06505 1.07157 1.08368 1.09463 1.10525 1.12095 1.12537 1.13443 1.14625 1.15744 1.17563 1.18357 1.20615 1.22506 1.23548 1.24330 1.24803 1.26164 1.29504 1.29753 1.30572 1.31213 1.34662 1.35306 1.36963 1.37932 1.39128 1.40598 1.42608 1.45753 1.46064 1.47583 1.48845 1.49519 1.50254 1.51089 1.51327 1.51941 1.53176 1.53983 1.55195 1.55787 1.56962 1.57642 1.58576 1.59147 1.59928 1.60491 1.61305 1.63072 1.64122 1.64226 1.64648 1.66734 1.67953 1.68692 1.68873 1.69614 1.71070 1.72833 1.73507 1.73793 1.74387 1.76356 1.77121 1.78127 1.79342 1.79561 1.80690 1.81878 1.81986 1.82864 1.84433 1.85074 1.86006 1.86895 1.89092 1.89495 1.90241 1.91632 1.91887 1.92864 1.94111 1.94217 1.95952 1.96972 1.97978 1.99692 2.01203 2.02928 2.04025 2.05156 2.05662 2.07377 2.08140 2.10635 2.10807 2.12752 2.14755 2.16958 2.17852 2.18794 2.20493 2.21937 2.23291 2.23397 2.24305 2.27025 2.28185 2.29588 2.30705 2.32469 2.33161 2.35696 2.37320 2.39166 2.40738 2.42309 2.43371 2.46062 2.47084 2.47680 2.48849 2.49486 2.50491 2.51423 2.53215 2.54531 2.54872 2.55770 2.57330 2.58702 2.60053 2.60373 2.61379 2.62105 2.64143 2.64611 2.66159 2.67688 2.68912 2.70328 2.70979 2.71458 2.71693 2.73295 2.74858 2.75111 2.75770 2.77085 2.78178 2.79147 2.80110 2.81237 2.82059 2.82507 2.83144 2.83868 2.85446 2.86861 2.87799 2.89982 2.90564 2.92013 2.92652 2.93486 2.96597 2.98675 3.00403 3.00647 3.01899 3.04486 3.05619 3.07401 3.07600 3.11574 3.14532 3.17140 3.20774 3.21105 3.24595 3.27960 3.30905 3.31687 3.33015 3.37128 3.41207 3.42199 3.45672 3.48662 3.49830 3.58069 3.59318 3.63077 3.67118 3.68428 3.70573 3.71889 3.74481 3.80848 3.81854 3.83096 3.84914 3.86285 3.88290 3.92008 3.93143 4.02794 4.03379 4.08649 4.09625 4.10952 4.11994 4.13624 4.16728 4.25030 4.34424 4.36216 4.62772 4.84907 4.85574 5.00228 5.05557 5.11527 5.25019 5.43133 5.78578 9.76909 23.63218 23.81021 23.82075 23.87863 23.92748 23.93494 23.95378 24.00059 24.00559 24.01387 24.09049 24.10163 24.18048 24.18544 25.87328 25.94872 26.55945 35.52944 35.56998 35.60998 50.02769 215.76217 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.313585 -0.376224 0.432945 0.254171 -0.291168 -0.894823 -0.092063 0.296058 0.206457 0.304862 -0.048684 -0.243818 -0.713727 -0.541533 -0.226211 -0.124662 -0.822506 -0.203622 -0.209195 0.221077 0.223084 0.152528 0.150792 0.169889 0.160898 0.196061 0.166649 0.184959 0.170982 0.159597 0.185461 0.261949 0.250174 0.161163 0.164894 -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 Cl O N N N C C C C C C C C C C C C C C 0.313585 -0.376224 0.432945 0.254171 -0.291168 -0.894823 0.352098 0.296058 0.206457 0.304862 0.103844 -0.093026 -0.186879 -0.018943 -0.066614 0.060799 -0.310384 -0.042459 -0.044301 -0.00000 1.86098724e-01 1.76388656e+00 -1.78614389e-01 2.56978382e+02 9.00738239e+00 3.00922407e+02 3.11510665e+01 -5.99062186e+00 2.44520578e+02 -11.1676 -0.0015 0.0016 0.0018 6.5325 9.3071 26.3694 39.6072 58.8617 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9680 38.6922 58.5697 68.3561 73.2964 88.7047 124.4365 128.4868 157.5105 169.2316 182.8828 206.5690 239.8041 245.8359 274.5537 309.0439 320.6519 393.3502 402.7091 426.0208 489.0791 508.5174 534.4418 556.3941 579.8273 589.0016 605.1380 632.2948 667.0865 704.9834 757.8948 763.8791 769.1036 782.8726 788.3479 795.2004 862.9309 904.4350 910.7321 913.5376 935.0745 937.1925 941.6974 981.8961 998.7531 1020.4879 1036.7174 1048.9766 1055.8422 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4268,-3.0031,-1.2556;-.0633,-2.6163,.2924;.0099,-.3589,.5739;-2.4114,-.1594,.7273;-3.0069,1.0582,.7413;.6157,.9156,.2663;-1.1653,-.3763,1.4426;.254,1.5932,-.9091;1.5459,1.4428,1.1803;.4885,-1.5422,.0871;.8496,2.8366,-1.1534;2.1117,2.688,.8997;-.7461,1.034,-1.8883;1.9317,.6758,2.4182;1.7635,3.3814,-.2579;-3.0694,-1.0425,-.0682;1.7761,-1.4048,-.727;-4.1556,-.3725,-.5942;-4.0671,.929,-.0545;-1.0754,.4243,2.1723;-1.2107,-1.339,1.9459;.5887,3.3773,-2.0571;2.8332,3.1114,1.5902;-.5508,1.4166,-2.8924;-.7296,-.0559,-1.9296;-1.7621,1.3315,-1.6127;2.7464,1.1758,2.9448;1.0902,.5844,3.1123;2.2548,-.3406,2.1739;2.2128,4.3469,-.4648;-2.7125,-2.0526,-.1921;1.5993,-.8184,-1.6271;2.5525,-.9195,-.1379;-4.9049,-.766,-1.2627;-4.7294,1.769,-.2079; Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4268,-3.0031,-1.2556;-.0633,-2.6163,.2924;.0099,-.3589,.5739;-2.4114,-.1594,.7273;-3.0069,1.0582,.7413;.6157,.9156,.2663;-1.1653,-.3763,1.4426;.254,1.5932,-.9091;1.5459,1.4428,1.1803;.4885,-1.5422,.0871;.8496,2.8366,-1.1534;2.1117,2.688,.8997;-.7461,1.034,-1.8883;1.9317,.6758,2.4182;1.7635,3.3814,-.2579;-3.0694,-1.0425,-.0682;1.7761,-1.4048,-.727;-4.1556,-.3725,-.5942;-4.0671,.929,-.0545;-1.0754,.4243,2.1723;-1.2107,-1.339,1.9459;.5887,3.3773,-2.0571;2.8332,3.1114,1.5902;-.5508,1.4166,-2.8924;-.7296,-.0559,-1.9296;-1.7621,1.3315,-1.6127;2.7464,1.1758,2.9448;1.0902,.5844,3.1123;2.2548,-.3406,2.1739;2.2128,4.3469,-.4648;-2.7125,-2.0526,-.1921;1.5993,-.8184,-1.6271;2.5525,-.9195,-.1379;-4.9049,-.766,-1.2627;-4.7294,1.769,-.2079; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF31 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 541 A 522 A 522 829 541 73 73 1589.6485623476 35 35 35 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 -0.0423271158 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.957532 0.000000 4.022479 2.276065 0.000000 5.952031 3.426180 2.434343 0.000000 7.071560 4.729468 3.337257 1.355503 0.000000 4.577409 3.596675 1.444264 3.245166 3.656327 0.000000 5.204177 2.748578 1.461501 1.453081 2.437430 2.494879 0.000000 5.095828 4.389142 2.463681 3.585208 3.693696 1.404111 3.379914 0.000000 5.145422 4.455795 2.443950 4.293261 4.590001 1.406604 3.275418 2.461076 0.000000 2.773892 1.224886 1.366063 3.275807 4.405374 2.467594 2.435439 3.298229 3.350105 0.000000 6.049761 5.714691 3.728239 4.811120 4.650267 2.400094 4.595819 1.400106 2.805962 4.565399 0.000000 6.093736 5.765030 3.715821 5.347487 5.374094 2.404320 4.519230 2.814448 1.396244 4.603257 2.414551 0.000000 5.173583 4.306615 2.928243 3.322536 3.468011 2.551634 3.641429 1.507237 3.851796 3.473258 2.516998 4.321496 0.000000 5.222646 4.397367 2.857454 4.734858 5.229483 2.533775 3.413200 3.837584 1.506529 3.526493 4.312336 2.527347 5.083786 0.000000 6.495961 6.293888 4.213909 5.562161 5.399275 2.769954 5.058659 2.429030 2.423636 5.097728 1.390679 1.393569 3.803455 3.809248 0.000000 5.955053 3.412260 3.218998 1.358546 2.252125 4.186371 2.520321 4.324237 5.388518 3.596150 5.619887 6.457330 3.608708 5.843427 6.554671 0.000000 1.804826 2.427034 2.430155 4.604452 5.576671 2.778044 3.796913 3.367234 3.435013 1.529607 4.362283 4.417015 3.695691 3.774258 4.809184 4.903509 0.000000 7.119452 4.750561 4.326267 2.198670 2.269367 5.016454 3.618106 4.838179 6.241076 4.837361 5.971840 7.132835 3.908756 6.872316 7.017170 1.380373 6.022380 0.000000 7.686058 5.359102 4.321558 2.130109 1.331950 4.693752 3.516502 4.454581 5.770097 5.184607 5.387027 6.494732 3.795177 6.493361 6.328597 2.209624 6.327893 1.411746 0.000000 5.980212 3.715294 2.084727 2.052745 2.486029 2.594950 1.087004 3.553672 2.982007 3.265052 4.537065 4.111112 4.119373 3.027539 4.765465 3.338816 4.458959 4.216220 3.763512 0.000000 5.123492 2.383649 2.081491 2.077956 3.228560 3.352534 1.087217 4.346696 3.990363 2.526502 5.593327 5.324413 4.533010 3.762559 5.998706 2.756680 4.008647 4.007329 4.159859 1.782896 0.000000 6.688082 6.470612 4.606143 5.409413 5.112504 3.385109 5.423465 2.147764 3.890883 5.367423 1.084946 3.396613 2.702023 5.397222 2.148757 6.072222 5.103702 6.221708 5.628578 5.420087 6.442416 0.000000 6.756575 6.548373 4.587689 6.240867 6.248404 3.389957 5.307912 3.899167 2.146997 5.423403 3.396701 1.084744 5.406177 2.725933 2.152365 7.405802 5.184901 8.108797 7.421697 4.778725 6.023747 4.290815 0.000000 5.574916 5.161936 3.934782 4.364383 4.400526 3.404296 4.731219 2.147676 4.580766 4.325798 2.646016 4.804703 1.092075 5.908821 4.019564 4.512930 4.250232 4.634365 4.544839 5.187609 5.606924 2.416697 5.866647 0.000000 4.370789 3.455067 2.628055 3.146160 3.682531 2.752412 3.415325 2.174534 4.134658 2.785740 3.385642 4.858708 1.090804 5.149913 4.563468 3.148471 3.089485 3.690687 3.952829 4.144415 4.110632 3.679790 5.925770 1.768376 0.000000 6.038506 4.701160 3.283150 2.849613 2.676908 3.058985 3.550764 2.151306 4.330775 4.026512 3.049063 4.812276 1.093971 5.506553 4.297321 3.119396 4.559716 3.109703 2.811269 3.952373 4.483216 3.147810 5.877327 1.764060 1.758199 0.000000 5.933714 5.413878 3.932541 5.770881 6.161946 3.432531 4.468466 4.608574 2.150879 4.544484 4.811613 2.621530 5.964644 1.091400 4.011048 6.915423 4.591633 7.909491 7.448542 3.970825 4.793821 5.875503 2.364157 6.708434 6.112317 6.412640 0.000000 5.808163 4.418888 2.915464 4.301444 4.757303 2.904184 2.966146 4.229434 2.162657 3.746442 4.829709 3.219348 5.346032 1.094601 4.431111 5.483121 4.378006 6.494015 6.061764 2.366179 3.217760 5.896954 3.426447 6.280253 5.398382 5.569488 1.766577 0.000000 4.345068 3.753972 2.756724 4.888608 5.629736 2.811323 3.497560 4.152999 2.161093 2.986329 4.810377 3.288889 5.234140 1.094141 4.473086 5.819509 3.126722 6.982597 6.822307 3.416862 3.613620 5.873643 3.548505 6.051981 5.081990 5.767971 1.770766 1.758536 0.000000 7.395481 7.364798 5.298688 6.565885 6.286115 3.854755 6.112144 3.408342 3.403654 6.161105 2.147909 2.150318 4.664335 4.676308 1.084802 7.556726 5.774194 7.927534 7.161492 5.757883 7.061205 2.472451 2.476766 4.702860 5.494327 5.119507 4.686822 5.311508 5.379318 0.000000 5.333540 2.751421 3.296479 2.126064 3.261149 4.482933 2.806409 4.754574 5.677548 3.253350 6.125045 6.851120 4.033770 5.985467 7.040384 1.078496 4.566499 2.251076 3.277846 3.795482 2.708411 6.622666 7.784473 4.898966 3.307197 3.791291 7.075470 5.686203 5.762139 8.079964 0.000000 2.365570 3.111493 2.753454 4.697072 5.508835 2.749362 4.154628 2.853248 3.605105 2.167107 3.760953 4.352234 3.000018 4.325177 4.420384 4.927146 1.088769 5.863830 6.134656 4.809694 4.575224 4.337011 5.226550 3.349507 2.469149 3.990092 5.118105 4.968712 3.886526 5.329812 4.708853 0.000000 2.367828 3.147596 2.699224 5.095755 5.965839 2.698573 4.076169 3.491645 2.886366 2.167697 4.247222 3.779550 4.214366 3.076335 4.374312 5.623733 1.088759 6.745891 6.873391 4.506040 4.322028 5.099216 4.394685 4.761886 3.837814 5.085073 3.732416 3.868263 2.401656 5.287395 5.385824 1.771048 0.000000 7.665434 5.411349 5.262553 3.247415 3.308530 5.970117 4.631974 5.683781 7.242886 5.613625 6.790048 8.114097 4.574682 7.897256 7.916957 2.207308 6.732836 1.078513 2.243860 5.280303 4.926489 6.926613 9.113262 5.135946 4.287424 3.794700 8.945199 7.543555 7.953117 8.799995 2.758313 6.514570 7.543352 0.000000 8.664960 6.422845 5.253574 3.156961 2.091227 5.433450 4.475393 5.035509 6.435212 6.186808 5.758331 6.990772 4.385290 7.242997 6.690242 3.267913 7.256971 2.250378 1.080571 4.563490 5.165192 5.855597 7.888421 4.979029 4.721466 3.312050 8.135033 6.803983 7.674735 7.409788 4.321205 6.982823 7.762647 2.751308 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0028,-2.7458,-.7722;.4401,-2.5555,.6918;.13,-.3016,.6254;-2.2942,-.4915,.7399;-3.0835,.5968,.5662;.5245,.9958,.1285;-1.0502,-.3859,1.4833;.089,1.4188,-1.1376;1.3281,1.8031,.9538;.8117,-1.447,.3264;.4769,2.6936,-1.5673;1.6874,3.0693,.4879;-.7763,.5588,-2.0227;1.8005,1.3065,2.2954;1.262,3.5126,-.763;-2.7739,-1.5819,.0867;2.0814,-1.2188,-.4956;-3.9408,-1.1907,-.5384;-4.0846,.1732,-.2035;-1.115,.5188,2.0825;-.9496,-1.2558,2.1276;.1557,3.041,-2.5437;2.3088,3.7068,1.1076;-.6188,.8137,-3.0729;-.5782,-.5065,-1.8971;-1.835,.7192,-1.7986;2.5058,2.0097,2.7417;.9665,1.1801,2.9929;2.2945,.3339,2.21;1.5507,4.4977,-1.1137;-2.251,-2.5246,.1195;1.8353,-.8122,-1.4752;2.7495,-.5269,.0146;-4.5952,-1.8005,-1.141;-4.8724,.8571,-.4852; 0.3903953 0.3129173 0.2223110 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= 522 RedAO= T EigKep= 1.19D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.34D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09654603090 -1243.09654603 1 1.238581168361e+03 -6.093773486194e+03 2.022490307934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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. PT334S 2022-11-12T09:53:42.000 -101.54824 -19.11307 -14.39379 -14.36267 -14.33601 -10.29918 -10.25252 -10.24072 -10.21748 -10.20709 -10.19344 -10.19315 -10.19314 -10.17857 -10.17434 -10.17396 -10.16801 -10.16577 -10.16216 -9.46253 -7.22722 -7.21721 -7.21720 -1.06898 -1.05594 -0.96601 -0.86785 -0.86217 -0.84095 -0.79165 -0.79054 -0.76331 -0.73794 -0.70601 -0.68478 -0.68145 -0.62757 -0.60729 -0.59028 -0.58306 -0.55643 -0.54180 -0.52621 -0.51288 -0.49524 -0.47858 -0.47330 -0.45598 -0.44964 -0.44297 -0.43383 -0.42766 -0.42267 -0.41693 -0.41060 -0.40906 -0.40809 -0.40212 -0.39787 -0.39210 -0.37602 -0.35458 -0.35228 -0.35166 -0.31186 -0.30898 -0.30705 -0.29391 -0.27986 -0.26736 -0.25872 -0.25330 -0.24964 -0.02798 -0.01751 -0.01085 -0.00157 0.00227 0.00458 0.01728 0.01839 0.02035 0.03390 0.03540 0.03784 0.04410 0.04555 0.04801 0.05487 0.06102 0.06453 0.06692 0.07019 0.07477 0.07733 0.08039 0.08530 0.08988 0.09506 0.09621 0.10293 0.10451 0.11116 0.11355 0.11418 0.12041 0.12458 0.12864 0.13469 0.13636 0.14110 0.14497 0.15033 0.15080 0.15398 0.16036 0.16248 0.16344 0.16356 0.16763 0.17355 0.17539 0.18060 0.18287 0.18705 0.19078 0.19198 0.19503 0.19871 0.19927 0.20389 0.20793 0.20852 0.21070 0.21609 0.21768 0.22377 0.22539 0.22741 0.23118 0.23738 0.23954 0.24283 0.24726 0.24911 0.25030 0.25374 0.25821 0.26244 0.26474 0.26974 0.27112 0.27367 0.28206 0.28468 0.28803 0.29442 0.29631 0.30021 0.30574 0.30917 0.31097 0.31510 0.31845 0.32468 0.33149 0.33972 0.34176 0.34465 0.34751 0.35243 0.35966 0.36566 0.37056 0.37347 0.38304 0.39122 0.39379 0.40086 0.40506 0.41382 0.42169 0.42955 0.44564 0.44892 0.45200 0.46584 0.47106 0.47491 0.47854 0.48417 0.49271 0.50341 0.51408 0.52119 0.53110 0.54770 0.54904 0.55871 0.56338 0.56968 0.57391 0.58296 0.58944 0.59227 0.59482 0.60782 0.61510 0.62177 0.63023 0.63637 0.64338 0.65752 0.66104 0.66410 0.66646 0.67640 0.68051 0.69219 0.69287 0.69697 0.70410 0.70863 0.71590 0.72079 0.72681 0.72811 0.73600 0.74000 0.74186 0.74411 0.74648 0.75582 0.76864 0.77424 0.77501 0.77987 0.78696 0.79753 0.80356 0.82197 0.82519 0.83215 0.84613 0.84977 0.85293 0.86365 0.87310 0.87867 0.89257 0.89690 0.89927 0.90271 0.91752 0.92881 0.93879 0.95382 0.96550 0.97090 0.97673 0.97996 0.98564 0.99842 1.00487 1.00985 1.01734 1.02863 1.03751 1.05003 1.06364 1.06505 1.07157 1.08368 1.09463 1.10525 1.12095 1.12537 1.13443 1.14625 1.15744 1.17563 1.18357 1.20615 1.22506 1.23548 1.24330 1.24803 1.26164 1.29504 1.29753 1.30572 1.31213 1.34662 1.35306 1.36963 1.37932 1.39128 1.40598 1.42608 1.45753 1.46064 1.47583 1.48845 1.49519 1.50254 1.51089 1.51327 1.51941 1.53176 1.53983 1.55195 1.55787 1.56962 1.57642 1.58576 1.59147 1.59928 1.60491 1.61305 1.63072 1.64122 1.64226 1.64648 1.66734 1.67953 1.68692 1.68873 1.69614 1.71070 1.72833 1.73507 1.73793 1.74387 1.76356 1.77121 1.78127 1.79342 1.79561 1.80690 1.81878 1.81986 1.82864 1.84433 1.85074 1.86006 1.86895 1.89092 1.89495 1.90241 1.91632 1.91887 1.92864 1.94111 1.94217 1.95952 1.96972 1.97978 1.99692 2.01203 2.02928 2.04025 2.05156 2.05662 2.07377 2.08140 2.10635 2.10807 2.12752 2.14755 2.16958 2.17852 2.18794 2.20493 2.21937 2.23291 2.23397 2.24305 2.27025 2.28185 2.29588 2.30705 2.32469 2.33161 2.35696 2.37320 2.39166 2.40738 2.42309 2.43371 2.46062 2.47084 2.47680 2.48849 2.49486 2.50491 2.51423 2.53215 2.54531 2.54872 2.55770 2.57330 2.58702 2.60053 2.60373 2.61379 2.62105 2.64143 2.64611 2.66159 2.67688 2.68912 2.70328 2.70979 2.71458 2.71693 2.73295 2.74858 2.75111 2.75770 2.77085 2.78178 2.79147 2.80110 2.81237 2.82059 2.82507 2.83144 2.83868 2.85446 2.86861 2.87799 2.89982 2.90564 2.92013 2.92652 2.93486 2.96597 2.98675 3.00403 3.00647 3.01899 3.04486 3.05619 3.07401 3.07600 3.11574 3.14532 3.17140 3.20774 3.21105 3.24595 3.27960 3.30905 3.31687 3.33015 3.37128 3.41207 3.42199 3.45672 3.48662 3.49830 3.58069 3.59318 3.63077 3.67118 3.68428 3.70573 3.71889 3.74481 3.80848 3.81854 3.83096 3.84914 3.86285 3.88290 3.92008 3.93143 4.02794 4.03379 4.08649 4.09625 4.10952 4.11994 4.13624 4.16728 4.25030 4.34424 4.36216 4.62772 4.84907 4.85574 5.00228 5.05557 5.11527 5.25019 5.43133 5.78578 9.76909 23.63218 23.81021 23.82075 23.87863 23.92748 23.93494 23.95378 24.00059 24.00559 24.01387 24.09049 24.10163 24.18048 24.18544 25.87328 25.94872 26.55945 35.52944 35.56998 35.60998 50.02769 215.76217 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.313585 -0.376224 0.432945 0.254172 -0.291168 -0.894823 -0.092063 0.296058 0.206457 0.304862 -0.048685 -0.243818 -0.713727 -0.541533 -0.226211 -0.124662 -0.822506 -0.203623 -0.209195 0.221077 0.223084 0.152528 0.150792 0.169889 0.160898 0.196061 0.166649 0.184959 0.170982 0.159597 0.185461 0.261949 0.250173 0.161163 0.164894 0.00000 0.4730 4.4834 -0.4540 4.5310 -122.7917 -132.0866 -111.5028 16.4285 8.8827 0.0826 -0.6647 -9.9596 10.6242 16.4285 8.8827 0.0826 -18.4774 51.0098 8.0410 -7.3556 5.8139 -12.6843 5.4015 7.0907 -14.1468 4.9597 -3422.8903 -2655.3349 -990.3967 37.4874 166.9977 138.0913 -9.7317 -0.1238 -14.3877 -1027.1831 -766.6209 -594.3250 14.6748 29.9493 11.7569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2022-11-12T00:00:00.000 0 Wavefunction metazachlor CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.096546 RMSD=5.719e-09 Dipole=0.4796267,1.7149101,0.0829159 Quadrupole=3.3964693,-10.4877759,7.0913066,9.2551681,8.0403688,-3.9143756 PG=C01 [X(C14H16Cl1N3O1)] 0 2.4268278393 -3.0030954703 -1.255610932 0 -0.0633430807 -2.6163181174 0.2924352776 0 0.0099244371 -0.358916613 0.5739343045 0 -2.4113782738 -0.1594253402 0.7273099024 0 -3.0068761471 1.0581839932 0.7413436621 0 0.615656838 0.9155860725 0.2663170451 0 -1.1652806172 -0.3763313044 1.4425969902 0 0.2539915792 1.5932246102 -0.9090691779 0 1.5458757257 1.4427815356 1.1802599268 0 0.4884519542 -1.5422040647 0.0871375055 0 0.8495870869 2.8365510203 -1.1534093302 0 2.1116575616 2.6880383646 0.8996806523 0 -0.7460590076 1.0340331622 -1.888337839 0 1.9316907636 0.6757700607 2.4181900816 0 1.7634723375 3.3814221731 -0.2579117196 0 -3.0694174739 -1.0424789751 -0.0682073308 0 1.7761114924 -1.4048172437 -0.7269605153 0 -4.1556412503 -0.3724697145 -0.5941691174 0 -4.0670998734 0.9290383693 -0.0544816155 0 -1.0753506671 0.4242821365 2.1723280731 0 -1.2106830032 -1.3389865657 1.9458614145 0 0.5887016037 3.3772928616 -2.0570929858 0 2.8331695548 3.1114391258 1.5902042273 0 -0.5508431483 1.4166458633 -2.8923927312 0 -0.7296443796 -0.0558650428 -1.9296377518 0 -1.7620758799 1.331545581 -1.6127124981 0 2.7464186453 1.1757967974 2.9448272192 0 1.0902217972 0.5843795681 3.1122567127 0 2.2547939949 -0.3406211318 2.1738566546 0 2.2127884885 4.3468710766 -0.4648391911 0 -2.71245208 -2.0526163618 -0.19210782 0 1.599250217 -0.8183648772 -1.6270786487 0 2.5525380733 -0.9194586946 -0.1379065377 0 -4.9049091631 -0.7660288067 -1.2626749602 0 -4.7293610695 1.7689854038 -0.2078857056 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4268,-3.0031,-1.2556;-.0633,-2.6163,.2924;.0099,-.3589,.5739;-2.4114,-.1594,.7273;-3.0069,1.0582,.7413;.6157,.9156,.2663;-1.1653,-.3763,1.4426;.254,1.5932,-.9091;1.5459,1.4428,1.1803;.4885,-1.5422,.0871;.8496,2.8366,-1.1534;2.1117,2.688,.8997;-.7461,1.034,-1.8883;1.9317,.6758,2.4182;1.7635,3.3814,-.2579;-3.0694,-1.0425,-.0682;1.7761,-1.4048,-.727;-4.1556,-.3725,-.5942;-4.0671,.929,-.0545;-1.0754,.4243,2.1723;-1.2107,-1.339,1.9459;.5887,3.3773,-2.0571;2.8332,3.1114,1.5902;-.5508,1.4166,-2.8924;-.7296,-.0559,-1.9296;-1.7621,1.3315,-1.6127;2.7464,1.1758,2.9448;1.0902,.5844,3.1123;2.2548,-.3406,2.1739;2.2128,4.3469,-.4648;-2.7125,-2.0526,-.1921;1.5993,-.8184,-1.6271;2.5525,-.9195,-.1379;-4.9049,-.766,-1.2627;-4.7294,1.769,-.2079; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF31 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 541 A 522 A 522 829 541 73 73 1589.6485623476 35 35 35 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 -0.0423271158 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.957532 0.000000 4.022479 2.276065 0.000000 5.952031 3.426180 2.434343 0.000000 7.071560 4.729468 3.337257 1.355503 0.000000 4.577409 3.596675 1.444264 3.245166 3.656327 0.000000 5.204177 2.748578 1.461501 1.453081 2.437430 2.494879 0.000000 5.095828 4.389142 2.463681 3.585208 3.693696 1.404111 3.379914 0.000000 5.145422 4.455795 2.443950 4.293261 4.590001 1.406604 3.275418 2.461076 0.000000 2.773892 1.224886 1.366063 3.275807 4.405374 2.467594 2.435439 3.298229 3.350105 0.000000 6.049761 5.714691 3.728239 4.811120 4.650267 2.400094 4.595819 1.400106 2.805962 4.565399 0.000000 6.093736 5.765030 3.715821 5.347487 5.374094 2.404320 4.519230 2.814448 1.396244 4.603257 2.414551 0.000000 5.173583 4.306615 2.928243 3.322536 3.468011 2.551634 3.641429 1.507237 3.851796 3.473258 2.516998 4.321496 0.000000 5.222646 4.397367 2.857454 4.734858 5.229483 2.533775 3.413200 3.837584 1.506529 3.526493 4.312336 2.527347 5.083786 0.000000 6.495961 6.293888 4.213909 5.562161 5.399275 2.769954 5.058659 2.429030 2.423636 5.097728 1.390679 1.393569 3.803455 3.809248 0.000000 5.955053 3.412260 3.218998 1.358546 2.252125 4.186371 2.520321 4.324237 5.388518 3.596150 5.619887 6.457330 3.608708 5.843427 6.554671 0.000000 1.804826 2.427034 2.430155 4.604452 5.576671 2.778044 3.796913 3.367234 3.435013 1.529607 4.362283 4.417015 3.695691 3.774258 4.809184 4.903509 0.000000 7.119452 4.750561 4.326267 2.198670 2.269367 5.016454 3.618106 4.838179 6.241076 4.837361 5.971840 7.132835 3.908756 6.872316 7.017170 1.380373 6.022380 0.000000 7.686058 5.359102 4.321558 2.130109 1.331950 4.693752 3.516502 4.454581 5.770097 5.184607 5.387027 6.494732 3.795177 6.493361 6.328597 2.209624 6.327893 1.411746 0.000000 5.980212 3.715294 2.084727 2.052745 2.486029 2.594950 1.087004 3.553672 2.982007 3.265052 4.537065 4.111112 4.119373 3.027539 4.765465 3.338816 4.458959 4.216220 3.763512 0.000000 5.123492 2.383649 2.081491 2.077956 3.228560 3.352534 1.087217 4.346696 3.990363 2.526502 5.593327 5.324413 4.533010 3.762559 5.998706 2.756680 4.008647 4.007329 4.159859 1.782896 0.000000 6.688082 6.470612 4.606143 5.409413 5.112504 3.385109 5.423465 2.147764 3.890883 5.367423 1.084946 3.396613 2.702023 5.397222 2.148757 6.072222 5.103702 6.221708 5.628578 5.420087 6.442416 0.000000 6.756575 6.548373 4.587689 6.240867 6.248404 3.389957 5.307912 3.899167 2.146997 5.423403 3.396701 1.084744 5.406177 2.725933 2.152365 7.405802 5.184901 8.108797 7.421697 4.778725 6.023747 4.290815 0.000000 5.574916 5.161936 3.934782 4.364383 4.400526 3.404296 4.731219 2.147676 4.580766 4.325798 2.646016 4.804703 1.092075 5.908821 4.019564 4.512930 4.250232 4.634365 4.544839 5.187609 5.606924 2.416697 5.866647 0.000000 4.370789 3.455067 2.628055 3.146160 3.682531 2.752412 3.415325 2.174534 4.134658 2.785740 3.385642 4.858708 1.090804 5.149913 4.563468 3.148471 3.089485 3.690687 3.952829 4.144415 4.110632 3.679790 5.925770 1.768376 0.000000 6.038506 4.701160 3.283150 2.849613 2.676908 3.058985 3.550764 2.151306 4.330775 4.026512 3.049063 4.812276 1.093971 5.506553 4.297321 3.119396 4.559716 3.109703 2.811269 3.952373 4.483216 3.147810 5.877327 1.764060 1.758199 0.000000 5.933714 5.413878 3.932541 5.770881 6.161946 3.432531 4.468466 4.608574 2.150879 4.544484 4.811613 2.621530 5.964644 1.091400 4.011048 6.915423 4.591633 7.909491 7.448542 3.970825 4.793821 5.875503 2.364157 6.708434 6.112317 6.412640 0.000000 5.808163 4.418888 2.915464 4.301444 4.757303 2.904184 2.966146 4.229434 2.162657 3.746442 4.829709 3.219348 5.346032 1.094601 4.431111 5.483121 4.378006 6.494015 6.061764 2.366179 3.217760 5.896954 3.426447 6.280253 5.398382 5.569488 1.766577 0.000000 4.345068 3.753972 2.756724 4.888608 5.629736 2.811323 3.497560 4.152999 2.161093 2.986329 4.810377 3.288889 5.234140 1.094141 4.473086 5.819509 3.126722 6.982597 6.822307 3.416862 3.613620 5.873643 3.548505 6.051981 5.081990 5.767971 1.770766 1.758536 0.000000 7.395481 7.364798 5.298688 6.565885 6.286115 3.854755 6.112144 3.408342 3.403654 6.161105 2.147909 2.150318 4.664335 4.676308 1.084802 7.556726 5.774194 7.927534 7.161492 5.757883 7.061205 2.472451 2.476766 4.702860 5.494327 5.119507 4.686822 5.311508 5.379318 0.000000 5.333540 2.751421 3.296479 2.126064 3.261149 4.482933 2.806409 4.754574 5.677548 3.253350 6.125045 6.851120 4.033770 5.985467 7.040384 1.078496 4.566499 2.251076 3.277846 3.795482 2.708411 6.622666 7.784473 4.898966 3.307197 3.791291 7.075470 5.686203 5.762139 8.079964 0.000000 2.365570 3.111493 2.753454 4.697072 5.508835 2.749362 4.154628 2.853248 3.605105 2.167107 3.760953 4.352234 3.000018 4.325177 4.420384 4.927146 1.088769 5.863830 6.134656 4.809694 4.575224 4.337011 5.226550 3.349507 2.469149 3.990092 5.118105 4.968712 3.886526 5.329812 4.708853 0.000000 2.367828 3.147596 2.699224 5.095755 5.965839 2.698573 4.076169 3.491645 2.886366 2.167697 4.247222 3.779550 4.214366 3.076335 4.374312 5.623733 1.088759 6.745891 6.873391 4.506040 4.322028 5.099216 4.394685 4.761886 3.837814 5.085073 3.732416 3.868263 2.401656 5.287395 5.385824 1.771048 0.000000 7.665434 5.411349 5.262553 3.247415 3.308530 5.970117 4.631974 5.683781 7.242886 5.613625 6.790048 8.114097 4.574682 7.897256 7.916957 2.207308 6.732836 1.078513 2.243860 5.280303 4.926489 6.926613 9.113262 5.135946 4.287424 3.794700 8.945199 7.543555 7.953117 8.799995 2.758313 6.514570 7.543352 0.000000 8.664960 6.422845 5.253574 3.156961 2.091227 5.433450 4.475393 5.035509 6.435212 6.186808 5.758331 6.990772 4.385290 7.242997 6.690242 3.267913 7.256971 2.250378 1.080571 4.563490 5.165192 5.855597 7.888421 4.979029 4.721466 3.312050 8.135033 6.803983 7.674735 7.409788 4.321205 6.982823 7.762647 2.751308 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0028,-2.7458,-.7722;.4401,-2.5555,.6918;.13,-.3016,.6254;-2.2942,-.4915,.7399;-3.0835,.5968,.5662;.5245,.9958,.1285;-1.0502,-.3859,1.4833;.089,1.4188,-1.1376;1.3281,1.8031,.9538;.8117,-1.447,.3264;.4769,2.6936,-1.5673;1.6874,3.0693,.4879;-.7763,.5588,-2.0227;1.8005,1.3065,2.2954;1.262,3.5126,-.763;-2.7739,-1.5819,.0867;2.0814,-1.2188,-.4956;-3.9408,-1.1907,-.5384;-4.0846,.1732,-.2035;-1.115,.5188,2.0825;-.9496,-1.2558,2.1276;.1557,3.041,-2.5437;2.3088,3.7068,1.1076;-.6188,.8137,-3.0729;-.5782,-.5065,-1.8971;-1.835,.7192,-1.7986;2.5058,2.0097,2.7417;.9665,1.1801,2.9929;2.2945,.3339,2.21;1.5507,4.4977,-1.1137;-2.251,-2.5246,.1195;1.8353,-.8122,-1.4752;2.7495,-.5269,.0146;-4.5952,-1.8005,-1.141;-4.8724,.8571,-.4852; 0.3903953 0.3129173 0.2223110 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= 522 RedAO= T EigKep= 1.19D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.34D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09654603090 -1243.09654603092 -0.000000000019 -1243.09654603 2 1.238581169498e+03 -6.093773480660e+03 2.022490301263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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 5.0984 243.18 0.0159 0.000 70 75 -0.15191 72 74 -0.15833 72 75 0.35067 73 74 0.54608 73 75 0.11620 -1242.90918381 2 Singlet-A 5.4863 225.99 0.0591 0.000 68 76 0.11055 72 74 0.57891 72 76 -0.17466 72 77 0.11353 73 74 0.16178 73 75 -0.16673 3 Singlet-A 5.6105 220.99 0.0176 0.000 68 76 -0.22524 68 77 0.13562 69 74 0.19542 69 76 -0.15222 70 74 0.16253 72 74 0.20208 72 76 0.44172 72 77 -0.17838 73 75 -0.10336 73 76 0.10689 4 Singlet-A 5.7062 217.28 0.0018 0.000 71 74 0.68729 73 75 -0.12654 5 Singlet-A 5.7793 214.53 0.0254 0.000 69 74 0.28340 70 74 0.48348 72 76 -0.12165 73 75 0.37971 6 Singlet-A 5.8195 213.05 0.0049 0.000 72 75 0.12283 72 76 -0.14207 73 74 -0.10406 73 76 0.64782 73 77 -0.16373 7 Singlet-A 5.9491 208.41 0.0943 0.000 69 74 0.21370 69 75 0.11707 70 74 -0.12830 70 75 0.22180 71 75 -0.32862 72 75 0.42218 73 74 -0.14942 73 76 -0.14525 8 Singlet-A 5.9723 207.60 0.1439 0.000 69 74 0.39886 70 75 -0.16993 71 75 0.16814 72 74 -0.15949 72 75 -0.14052 72 76 -0.27973 72 77 -0.15687 73 75 -0.32037 9 Singlet-A 6.0091 206.33 0.0219 0.000 69 74 0.14019 70 74 -0.13657 70 75 0.20732 70 76 0.10173 71 75 0.54133 72 75 0.16728 72 76 0.12380 72 77 0.12358 73 74 -0.14117 10 Singlet-A 6.0447 205.11 0.0397 0.000 68 74 -0.12114 68 76 0.13745 69 74 0.32199 69 76 0.14286 70 74 -0.16513 70 75 -0.19693 70 76 0.15092 71 75 -0.22115 71 76 -0.17449 72 76 0.27125 72 77 0.23497 PT14615.500S 2022-11-12T10:24:13.000 -101.54824 -19.11307 -14.39379 -14.36267 -14.33601 -10.29918 -10.25252 -10.24072 -10.21748 -10.20709 -10.19344 -10.19315 -10.19314 -10.17857 -10.17434 -10.17396 -10.16801 -10.16577 -10.16216 -9.46253 -7.22722 -7.21721 -7.21720 -1.06898 -1.05594 -0.96601 -0.86785 -0.86217 -0.84095 -0.79165 -0.79054 -0.76331 -0.73794 -0.70601 -0.68478 -0.68145 -0.62757 -0.60729 -0.59028 -0.58306 -0.55643 -0.54180 -0.52621 -0.51288 -0.49524 -0.47858 -0.47330 -0.45598 -0.44964 -0.44297 -0.43383 -0.42766 -0.42267 -0.41693 -0.41060 -0.40906 -0.40809 -0.40212 -0.39787 -0.39210 -0.37602 -0.35458 -0.35228 -0.35166 -0.31186 -0.30898 -0.30705 -0.29391 -0.27986 -0.26736 -0.25872 -0.25330 -0.24964 -0.02798 -0.01751 -0.01085 -0.00157 0.00227 0.00458 0.01728 0.01839 0.02035 0.03390 0.03540 0.03784 0.04410 0.04555 0.04801 0.05487 0.06102 0.06453 0.06692 0.07019 0.07477 0.07733 0.08039 0.08530 0.08988 0.09506 0.09621 0.10293 0.10451 0.11116 0.11355 0.11418 0.12041 0.12458 0.12864 0.13469 0.13636 0.14110 0.14497 0.15033 0.15080 0.15398 0.16036 0.16248 0.16344 0.16356 0.16763 0.17355 0.17539 0.18060 0.18287 0.18705 0.19078 0.19198 0.19503 0.19871 0.19927 0.20389 0.20793 0.20852 0.21070 0.21609 0.21768 0.22377 0.22539 0.22741 0.23118 0.23738 0.23954 0.24283 0.24726 0.24911 0.25030 0.25374 0.25821 0.26244 0.26474 0.26974 0.27112 0.27367 0.28206 0.28468 0.28803 0.29442 0.29631 0.30021 0.30574 0.30917 0.31097 0.31510 0.31845 0.32468 0.33149 0.33972 0.34176 0.34465 0.34751 0.35243 0.35966 0.36566 0.37056 0.37347 0.38304 0.39122 0.39379 0.40086 0.40506 0.41382 0.42169 0.42955 0.44564 0.44892 0.45200 0.46584 0.47106 0.47491 0.47854 0.48417 0.49271 0.50341 0.51408 0.52119 0.53110 0.54770 0.54904 0.55871 0.56338 0.56968 0.57391 0.58296 0.58944 0.59227 0.59482 0.60782 0.61510 0.62177 0.63023 0.63637 0.64338 0.65752 0.66104 0.66410 0.66646 0.67640 0.68051 0.69219 0.69287 0.69697 0.70410 0.70863 0.71590 0.72079 0.72681 0.72811 0.73600 0.74000 0.74186 0.74411 0.74648 0.75582 0.76864 0.77424 0.77501 0.77987 0.78696 0.79753 0.80356 0.82197 0.82519 0.83215 0.84613 0.84977 0.85293 0.86365 0.87310 0.87867 0.89257 0.89690 0.89927 0.90271 0.91752 0.92881 0.93879 0.95382 0.96550 0.97090 0.97673 0.97996 0.98564 0.99842 1.00487 1.00985 1.01734 1.02863 1.03751 1.05003 1.06364 1.06505 1.07157 1.08368 1.09463 1.10525 1.12095 1.12537 1.13443 1.14625 1.15744 1.17563 1.18357 1.20615 1.22506 1.23548 1.24330 1.24803 1.26164 1.29504 1.29753 1.30572 1.31213 1.34662 1.35306 1.36963 1.37932 1.39128 1.40598 1.42608 1.45753 1.46064 1.47583 1.48845 1.49519 1.50254 1.51089 1.51327 1.51941 1.53176 1.53983 1.55195 1.55787 1.56962 1.57642 1.58576 1.59147 1.59928 1.60491 1.61305 1.63072 1.64122 1.64226 1.64648 1.66734 1.67953 1.68692 1.68873 1.69614 1.71070 1.72833 1.73507 1.73793 1.74387 1.76356 1.77121 1.78127 1.79342 1.79561 1.80690 1.81878 1.81986 1.82864 1.84433 1.85074 1.86006 1.86895 1.89092 1.89495 1.90241 1.91632 1.91887 1.92864 1.94111 1.94217 1.95952 1.96972 1.97978 1.99692 2.01203 2.02928 2.04025 2.05156 2.05662 2.07377 2.08140 2.10635 2.10807 2.12752 2.14755 2.16958 2.17852 2.18794 2.20493 2.21937 2.23291 2.23397 2.24305 2.27025 2.28185 2.29588 2.30705 2.32469 2.33161 2.35696 2.37320 2.39166 2.40738 2.42309 2.43371 2.46062 2.47084 2.47680 2.48849 2.49486 2.50491 2.51423 2.53215 2.54531 2.54872 2.55770 2.57330 2.58702 2.60053 2.60373 2.61379 2.62105 2.64143 2.64611 2.66159 2.67688 2.68912 2.70328 2.70979 2.71458 2.71693 2.73295 2.74858 2.75111 2.75770 2.77085 2.78178 2.79147 2.80110 2.81237 2.82059 2.82507 2.83144 2.83868 2.85446 2.86861 2.87799 2.89982 2.90564 2.92013 2.92652 2.93486 2.96597 2.98675 3.00403 3.00647 3.01899 3.04486 3.05619 3.07401 3.07600 3.11574 3.14532 3.17140 3.20774 3.21105 3.24595 3.27960 3.30905 3.31687 3.33015 3.37128 3.41207 3.42199 3.45672 3.48662 3.49830 3.58069 3.59318 3.63077 3.67118 3.68428 3.70573 3.71889 3.74481 3.80848 3.81854 3.83096 3.84914 3.86285 3.88290 3.92008 3.93143 4.02794 4.03379 4.08649 4.09625 4.10952 4.11994 4.13624 4.16728 4.25030 4.34424 4.36216 4.62772 4.84907 4.85574 5.00228 5.05557 5.11527 5.25019 5.43133 5.78578 9.76909 23.63218 23.81021 23.82075 23.87863 23.92748 23.93494 23.95378 24.00059 24.00559 24.01387 24.09049 24.10163 24.18048 24.18544 25.87328 25.94872 26.55945 35.52944 35.56998 35.60998 50.02769 215.76217 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.313585 -0.376224 0.432945 0.254172 -0.291168 -0.894823 -0.092063 0.296058 0.206457 0.304862 -0.048684 -0.243818 -0.713727 -0.541533 -0.226211 -0.124662 -0.822506 -0.203622 -0.209195 0.221077 0.223084 0.152528 0.150792 0.169889 0.160898 0.196061 0.166649 0.184959 0.170982 0.159597 0.185461 0.261949 0.250173 0.161163 0.164894 0.00000 0.4730 4.4834 -0.4540 4.5310 -122.7917 -132.0866 -111.5028 16.4285 8.8827 0.0826 -0.6647 -9.9596 10.6242 16.4285 8.8827 0.0826 -18.4775 51.0098 8.0410 -7.3556 5.8139 -12.6843 5.4015 7.0907 -14.1469 4.9597 -3422.8898 -2655.3348 -990.3967 37.4875 166.9978 138.0913 -9.7317 -0.1238 -14.3877 -1027.1830 -766.6209 -594.3249 14.6748 29.9493 11.7569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2022-11-12T00:00:00.000 0 Electronic spectrum metazachlor CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.096546 RMSD=3.781e-09 PG=C01 [X(C14H16Cl1N3O1)] 0 2.4268278393 -3.0030954703 -1.255610932 0 -0.0633430807 -2.6163181174 0.2924352776 0 0.0099244371 -0.358916613 0.5739343045 0 -2.4113782738 -0.1594253402 0.7273099024 0 -3.0068761471 1.0581839932 0.7413436621 0 0.615656838 0.9155860725 0.2663170451 0 -1.1652806172 -0.3763313044 1.4425969902 0 0.2539915792 1.5932246102 -0.9090691779 0 1.5458757257 1.4427815356 1.1802599268 0 0.4884519542 -1.5422040647 0.0871375055 0 0.8495870869 2.8365510203 -1.1534093302 0 2.1116575616 2.6880383646 0.8996806523 0 -0.7460590076 1.0340331622 -1.888337839 0 1.9316907636 0.6757700607 2.4181900816 0 1.7634723375 3.3814221731 -0.2579117196 0 -3.0694174739 -1.0424789751 -0.0682073308 0 1.7761114924 -1.4048172437 -0.7269605153 0 -4.1556412503 -0.3724697145 -0.5941691174 0 -4.0670998734 0.9290383693 -0.0544816155 0 -1.0753506671 0.4242821365 2.1723280731 0 -1.2106830032 -1.3389865657 1.9458614145 0 0.5887016037 3.3772928616 -2.0570929858 0 2.8331695548 3.1114391258 1.5902042273 0 -0.5508431483 1.4166458633 -2.8923927312 0 -0.7296443796 -0.0558650428 -1.9296377518 0 -1.7620758799 1.331545581 -1.6127124981 0 2.7464186453 1.1757967974 2.9448272192 0 1.0902217972 0.5843795681 3.1122567127 0 2.2547939949 -0.3406211318 2.1738566546 0 2.2127884885 4.3468710766 -0.4648391911 0 -2.71245208 -2.0526163618 -0.19210782 0 1.599250217 -0.8183648772 -1.6270786487 0 2.5525380733 -0.9194586946 -0.1379065377 0 -4.9049091631 -0.7660288067 -1.2626749602 0 -4.7293610695 1.7689854038 -0.2078857056 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4268,-3.0031,-1.2556;-.0633,-2.6163,.2924;.0099,-.3589,.5739;-2.4114,-.1594,.7273;-3.0069,1.0582,.7413;.6157,.9156,.2663;-1.1653,-.3763,1.4426;.254,1.5932,-.9091;1.5459,1.4428,1.1803;.4885,-1.5422,.0871;.8496,2.8366,-1.1534;2.1117,2.688,.8997;-.7461,1.034,-1.8883;1.9317,.6758,2.4182;1.7635,3.3814,-.2579;-3.0694,-1.0425,-.0682;1.7761,-1.4048,-.727;-4.1556,-.3725,-.5942;-4.0671,.929,-.0545;-1.0754,.4243,2.1723;-1.2107,-1.339,1.9459;.5887,3.3773,-2.0571;2.8332,3.1114,1.5902;-.5508,1.4166,-2.8924;-.7296,-.0559,-1.9296;-1.7621,1.3315,-1.6127;2.7464,1.1758,2.9448;1.0902,.5844,3.1123;2.2548,-.3406,2.1739;2.2128,4.3469,-.4648;-2.7125,-2.0526,-.1921;1.5993,-.8184,-1.6271;2.5525,-.9195,-.1379;-4.9049,-.766,-1.2627;-4.7294,1.769,-.2079; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF31 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1007 A 893 A 893 1295 1007 73 73 1589.6485623476 35 35 35 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 -0.0423271158 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.957532 0.000000 4.022479 2.276065 0.000000 5.952031 3.426180 2.434343 0.000000 7.071560 4.729468 3.337257 1.355503 0.000000 4.577409 3.596675 1.444264 3.245166 3.656327 0.000000 5.204177 2.748578 1.461501 1.453081 2.437430 2.494879 0.000000 5.095828 4.389142 2.463681 3.585208 3.693696 1.404111 3.379914 0.000000 5.145422 4.455795 2.443950 4.293261 4.590001 1.406604 3.275418 2.461076 0.000000 2.773892 1.224886 1.366063 3.275807 4.405374 2.467594 2.435439 3.298229 3.350105 0.000000 6.049761 5.714691 3.728239 4.811120 4.650267 2.400094 4.595819 1.400106 2.805962 4.565399 0.000000 6.093736 5.765030 3.715821 5.347487 5.374094 2.404320 4.519230 2.814448 1.396244 4.603257 2.414551 0.000000 5.173583 4.306615 2.928243 3.322536 3.468011 2.551634 3.641429 1.507237 3.851796 3.473258 2.516998 4.321496 0.000000 5.222646 4.397367 2.857454 4.734858 5.229483 2.533775 3.413200 3.837584 1.506529 3.526493 4.312336 2.527347 5.083786 0.000000 6.495961 6.293888 4.213909 5.562161 5.399275 2.769954 5.058659 2.429030 2.423636 5.097728 1.390679 1.393569 3.803455 3.809248 0.000000 5.955053 3.412260 3.218998 1.358546 2.252125 4.186371 2.520321 4.324237 5.388518 3.596150 5.619887 6.457330 3.608708 5.843427 6.554671 0.000000 1.804826 2.427034 2.430155 4.604452 5.576671 2.778044 3.796913 3.367234 3.435013 1.529607 4.362283 4.417015 3.695691 3.774258 4.809184 4.903509 0.000000 7.119452 4.750561 4.326267 2.198670 2.269367 5.016454 3.618106 4.838179 6.241076 4.837361 5.971840 7.132835 3.908756 6.872316 7.017170 1.380373 6.022380 0.000000 7.686058 5.359102 4.321558 2.130109 1.331950 4.693752 3.516502 4.454581 5.770097 5.184607 5.387027 6.494732 3.795177 6.493361 6.328597 2.209624 6.327893 1.411746 0.000000 5.980212 3.715294 2.084727 2.052745 2.486029 2.594950 1.087004 3.553672 2.982007 3.265052 4.537065 4.111112 4.119373 3.027539 4.765465 3.338816 4.458959 4.216220 3.763512 0.000000 5.123492 2.383649 2.081491 2.077956 3.228560 3.352534 1.087217 4.346696 3.990363 2.526502 5.593327 5.324413 4.533010 3.762559 5.998706 2.756680 4.008647 4.007329 4.159859 1.782896 0.000000 6.688082 6.470612 4.606143 5.409413 5.112504 3.385109 5.423465 2.147764 3.890883 5.367423 1.084946 3.396613 2.702023 5.397222 2.148757 6.072222 5.103702 6.221708 5.628578 5.420087 6.442416 0.000000 6.756575 6.548373 4.587689 6.240867 6.248404 3.389957 5.307912 3.899167 2.146997 5.423403 3.396701 1.084744 5.406177 2.725933 2.152365 7.405802 5.184901 8.108797 7.421697 4.778725 6.023747 4.290815 0.000000 5.574916 5.161936 3.934782 4.364383 4.400526 3.404296 4.731219 2.147676 4.580766 4.325798 2.646016 4.804703 1.092075 5.908821 4.019564 4.512930 4.250232 4.634365 4.544839 5.187609 5.606924 2.416697 5.866647 0.000000 4.370789 3.455067 2.628055 3.146160 3.682531 2.752412 3.415325 2.174534 4.134658 2.785740 3.385642 4.858708 1.090804 5.149913 4.563468 3.148471 3.089485 3.690687 3.952829 4.144415 4.110632 3.679790 5.925770 1.768376 0.000000 6.038506 4.701160 3.283150 2.849613 2.676908 3.058985 3.550764 2.151306 4.330775 4.026512 3.049063 4.812276 1.093971 5.506553 4.297321 3.119396 4.559716 3.109703 2.811269 3.952373 4.483216 3.147810 5.877327 1.764060 1.758199 0.000000 5.933714 5.413878 3.932541 5.770881 6.161946 3.432531 4.468466 4.608574 2.150879 4.544484 4.811613 2.621530 5.964644 1.091400 4.011048 6.915423 4.591633 7.909491 7.448542 3.970825 4.793821 5.875503 2.364157 6.708434 6.112317 6.412640 0.000000 5.808163 4.418888 2.915464 4.301444 4.757303 2.904184 2.966146 4.229434 2.162657 3.746442 4.829709 3.219348 5.346032 1.094601 4.431111 5.483121 4.378006 6.494015 6.061764 2.366179 3.217760 5.896954 3.426447 6.280253 5.398382 5.569488 1.766577 0.000000 4.345068 3.753972 2.756724 4.888608 5.629736 2.811323 3.497560 4.152999 2.161093 2.986329 4.810377 3.288889 5.234140 1.094141 4.473086 5.819509 3.126722 6.982597 6.822307 3.416862 3.613620 5.873643 3.548505 6.051981 5.081990 5.767971 1.770766 1.758536 0.000000 7.395481 7.364798 5.298688 6.565885 6.286115 3.854755 6.112144 3.408342 3.403654 6.161105 2.147909 2.150318 4.664335 4.676308 1.084802 7.556726 5.774194 7.927534 7.161492 5.757883 7.061205 2.472451 2.476766 4.702860 5.494327 5.119507 4.686822 5.311508 5.379318 0.000000 5.333540 2.751421 3.296479 2.126064 3.261149 4.482933 2.806409 4.754574 5.677548 3.253350 6.125045 6.851120 4.033770 5.985467 7.040384 1.078496 4.566499 2.251076 3.277846 3.795482 2.708411 6.622666 7.784473 4.898966 3.307197 3.791291 7.075470 5.686203 5.762139 8.079964 0.000000 2.365570 3.111493 2.753454 4.697072 5.508835 2.749362 4.154628 2.853248 3.605105 2.167107 3.760953 4.352234 3.000018 4.325177 4.420384 4.927146 1.088769 5.863830 6.134656 4.809694 4.575224 4.337011 5.226550 3.349507 2.469149 3.990092 5.118105 4.968712 3.886526 5.329812 4.708853 0.000000 2.367828 3.147596 2.699224 5.095755 5.965839 2.698573 4.076169 3.491645 2.886366 2.167697 4.247222 3.779550 4.214366 3.076335 4.374312 5.623733 1.088759 6.745891 6.873391 4.506040 4.322028 5.099216 4.394685 4.761886 3.837814 5.085073 3.732416 3.868263 2.401656 5.287395 5.385824 1.771048 0.000000 7.665434 5.411349 5.262553 3.247415 3.308530 5.970117 4.631974 5.683781 7.242886 5.613625 6.790048 8.114097 4.574682 7.897256 7.916957 2.207308 6.732836 1.078513 2.243860 5.280303 4.926489 6.926613 9.113262 5.135946 4.287424 3.794700 8.945199 7.543555 7.953117 8.799995 2.758313 6.514570 7.543352 0.000000 8.664960 6.422845 5.253574 3.156961 2.091227 5.433450 4.475393 5.035509 6.435212 6.186808 5.758331 6.990772 4.385290 7.242997 6.690242 3.267913 7.256971 2.250378 1.080571 4.563490 5.165192 5.855597 7.888421 4.979029 4.721466 3.312050 8.135033 6.803983 7.674735 7.409788 4.321205 6.982823 7.762647 2.751308 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0028,-2.7458,-.7722;.4401,-2.5555,.6918;.13,-.3016,.6254;-2.2942,-.4915,.7399;-3.0835,.5968,.5662;.5245,.9958,.1285;-1.0502,-.3859,1.4833;.089,1.4188,-1.1376;1.3281,1.8031,.9538;.8117,-1.447,.3264;.4769,2.6936,-1.5673;1.6874,3.0693,.4879;-.7763,.5588,-2.0227;1.8005,1.3065,2.2954;1.262,3.5126,-.763;-2.7739,-1.5819,.0867;2.0814,-1.2188,-.4956;-3.9408,-1.1907,-.5384;-4.0846,.1732,-.2035;-1.115,.5188,2.0825;-.9496,-1.2558,2.1276;.1557,3.041,-2.5437;2.3088,3.7068,1.1076;-.6188,.8137,-3.0729;-.5782,-.5065,-1.8971;-1.835,.7192,-1.7986;2.5058,2.0097,2.7417;.9665,1.1801,2.9929;2.2945,.3339,2.21;1.5507,4.4977,-1.1137;-2.251,-2.5246,.1195;1.8353,-.8122,-1.4752;2.7495,-.5269,.0146;-4.5952,-1.8005,-1.141;-4.8724,.8571,-.4852; 0.3903953 0.3129173 0.2223110 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= 893 RedAO= T EigKep= 1.61D-06 NBF= 893 NBsUse= 889 1.00D-06 EigRej= 8.46D-07 NBFU= 889 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= 997 997 997 997 997 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.10110474549 -1243.15359672228 -0.052491976783 -1243.15356589853 0.000030823748 -1243.15383581791 -0.000269919380 -1243.15386841593 -0.000032598026 -1243.15387298355 -0.000004567620 -1243.15387341235 -0.000000428800 -1243.15387342999 -0.000000017641 -1243.15387343301 -0.000000003020 -1243.15387343338 -0.000000000366 -1243.15387343336 0.000000000020 -1243.15387343 11 1.238332888803e+03 -6.093849491548e+03 2.022757265443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322575397 LenY= 11321560341 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. PT11294.500S 2022-11-12T10:47:48.000 -101.54694 -19.11163 -14.39265 -14.36103 -14.33499 -10.29582 -10.25015 -10.23837 -10.21573 -10.20521 -10.19199 -10.19173 -10.19148 -10.17710 -10.17296 -10.17257 -10.16645 -10.16441 -10.16072 -9.46130 -7.22528 -7.21635 -7.21634 -1.06513 -1.05226 -0.96323 -0.86582 -0.85967 -0.83845 -0.79025 -0.78813 -0.76165 -0.73595 -0.70465 -0.68362 -0.67968 -0.62564 -0.60526 -0.58876 -0.58153 -0.55501 -0.54019 -0.52459 -0.51134 -0.49383 -0.47724 -0.47188 -0.45440 -0.44842 -0.44127 -0.43282 -0.42694 -0.42120 -0.41595 -0.40944 -0.40810 -0.40666 -0.40136 -0.39651 -0.39070 -0.37531 -0.35430 -0.35115 -0.35046 -0.31156 -0.30870 -0.30639 -0.29295 -0.27899 -0.26675 -0.25831 -0.25270 -0.24940 -0.02796 -0.01786 -0.01047 -0.00150 0.00131 0.00376 0.01609 0.01745 0.01902 0.03245 0.03398 0.03650 0.04311 0.04438 0.04674 0.05313 0.05911 0.06303 0.06479 0.06825 0.07316 0.07583 0.07898 0.08340 0.08804 0.09316 0.09444 0.10042 0.10324 0.10925 0.11156 0.11219 0.11709 0.12238 0.12697 0.13146 0.13329 0.13840 0.14202 0.14721 0.14783 0.15087 0.15628 0.15923 0.16011 0.16137 0.16518 0.16736 0.17012 0.17617 0.17788 0.18309 0.18595 0.18641 0.18968 0.19103 0.19408 0.19697 0.19996 0.20186 0.20527 0.20953 0.21073 0.21643 0.21791 0.22000 0.22191 0.22634 0.23171 0.23604 0.23979 0.24159 0.24243 0.24715 0.24985 0.25131 0.25879 0.26228 0.26436 0.26549 0.27140 0.27689 0.27891 0.28092 0.28591 0.28916 0.29105 0.29639 0.29898 0.30167 0.30614 0.30904 0.31406 0.32015 0.32376 0.32672 0.32897 0.33242 0.33545 0.34125 0.34297 0.34402 0.35082 0.35961 0.36291 0.36600 0.36837 0.37240 0.37909 0.38518 0.38668 0.39026 0.39334 0.39953 0.40757 0.41259 0.41522 0.41687 0.42732 0.42949 0.43065 0.43484 0.43844 0.44236 0.45119 0.45458 0.46149 0.46493 0.46795 0.47441 0.48283 0.48619 0.48883 0.49474 0.49649 0.49947 0.50499 0.50971 0.51388 0.51967 0.52335 0.52621 0.52903 0.53610 0.53855 0.54603 0.55068 0.55722 0.56247 0.56496 0.56650 0.57021 0.57529 0.57915 0.58466 0.58655 0.58722 0.58920 0.59887 0.60639 0.60876 0.61439 0.61577 0.61947 0.62374 0.62454 0.63427 0.63879 0.64231 0.64472 0.64818 0.65211 0.65774 0.66213 0.66494 0.67038 0.67448 0.68293 0.69120 0.69382 0.69818 0.70031 0.70642 0.71049 0.71402 0.72134 0.72748 0.72876 0.73138 0.73774 0.74189 0.74916 0.75264 0.75974 0.76912 0.77447 0.77894 0.78385 0.78884 0.79430 0.79695 0.79928 0.80970 0.81576 0.82353 0.82656 0.83510 0.84489 0.85062 0.85554 0.86434 0.87390 0.88183 0.88376 0.89125 0.89380 0.90158 0.91410 0.91457 0.91842 0.92737 0.93408 0.93820 0.95481 0.96223 0.96939 0.97344 0.98171 0.98442 0.99497 1.00006 1.00905 1.01177 1.02370 1.03270 1.03662 1.03823 1.04169 1.04908 1.05698 1.06269 1.06687 1.07049 1.07983 1.08967 1.09291 1.09599 1.10133 1.10928 1.11261 1.11905 1.12646 1.12971 1.14021 1.14419 1.14947 1.15111 1.15609 1.16339 1.16626 1.17036 1.17225 1.17654 1.17881 1.18086 1.18892 1.19148 1.20115 1.20226 1.20844 1.21674 1.21842 1.22365 1.22858 1.23069 1.23971 1.24164 1.24926 1.25510 1.25690 1.26341 1.26714 1.27028 1.27523 1.28035 1.28186 1.28957 1.29620 1.30254 1.30494 1.31379 1.31887 1.32974 1.33374 1.33835 1.34652 1.35105 1.35315 1.36226 1.37202 1.37533 1.38163 1.38310 1.39141 1.39341 1.40089 1.40611 1.41029 1.42502 1.42736 1.43132 1.43918 1.44420 1.45142 1.45209 1.47013 1.47437 1.47624 1.48618 1.49035 1.49143 1.50169 1.50662 1.51669 1.52507 1.53227 1.53284 1.54769 1.55372 1.56390 1.56971 1.58355 1.58438 1.59115 1.60367 1.60810 1.62067 1.62441 1.63963 1.65596 1.66210 1.66553 1.67373 1.68479 1.70021 1.70724 1.71740 1.72844 1.73711 1.74009 1.74752 1.76125 1.77593 1.78160 1.79163 1.79748 1.81424 1.82083 1.82825 1.83261 1.84594 1.84897 1.87000 1.87742 1.89189 1.89782 1.90854 1.91580 1.93718 1.95053 1.96058 1.97218 1.98124 1.99531 2.00458 2.01285 2.01731 2.02740 2.03293 2.04723 2.05630 2.06990 2.07792 2.08060 2.09046 2.10407 2.10435 2.10723 2.11532 2.12130 2.12802 2.12977 2.14297 2.15893 2.16445 2.16599 2.18001 2.19176 2.19460 2.19628 2.21519 2.22599 2.23910 2.25115 2.25929 2.26533 2.27485 2.28724 2.30731 2.31739 2.33198 2.33618 2.36390 2.36973 2.39624 2.40467 2.42176 2.43524 2.43723 2.45392 2.45702 2.46959 2.48212 2.49622 2.50339 2.51334 2.53061 2.54078 2.54538 2.55765 2.56691 2.58161 2.61819 2.62562 2.63930 2.66236 2.66583 2.68553 2.71854 2.72263 2.73563 2.75013 2.76035 2.76420 2.76860 2.78452 2.79406 2.80078 2.81324 2.81668 2.82457 2.83047 2.83678 2.83848 2.85562 2.86713 2.87399 2.88571 2.89947 2.90632 2.91021 2.91457 2.92716 2.93256 2.94732 2.95053 2.95868 2.97294 2.98142 2.99190 3.00396 3.01626 3.02067 3.02703 3.03349 3.03586 3.04697 3.05944 3.06467 3.07660 3.09203 3.09442 3.10297 3.10987 3.12176 3.12517 3.13078 3.13747 3.15115 3.15822 3.17204 3.18769 3.19820 3.20454 3.21104 3.21802 3.22188 3.23135 3.24042 3.25217 3.25389 3.26964 3.27605 3.29545 3.29989 3.30885 3.31414 3.31945 3.32119 3.33009 3.34823 3.35686 3.36422 3.37592 3.38164 3.38809 3.39071 3.40076 3.41870 3.42667 3.43490 3.44146 3.45122 3.45927 3.46295 3.47361 3.48478 3.48732 3.50445 3.51730 3.52056 3.52602 3.55103 3.56286 3.56541 3.59069 3.59899 3.60245 3.60821 3.62036 3.62680 3.63762 3.65207 3.65785 3.66621 3.68298 3.70086 3.70960 3.72115 3.73124 3.74184 3.74771 3.76977 3.79381 3.80425 3.81085 3.81944 3.82677 3.83737 3.85259 3.87500 3.87855 3.89617 3.90510 3.91564 3.92859 3.96524 3.97828 3.99721 4.00376 4.01822 4.03394 4.04262 4.04984 4.06938 4.09382 4.10224 4.11141 4.12625 4.13797 4.15728 4.16052 4.17331 4.17721 4.18488 4.19827 4.21736 4.22056 4.23685 4.25655 4.26521 4.28220 4.28630 4.30697 4.31736 4.31814 4.32209 4.34134 4.34599 4.36793 4.37179 4.38256 4.38486 4.39122 4.40548 4.41377 4.41853 4.42706 4.43312 4.44460 4.45408 4.45980 4.46557 4.47204 4.48070 4.49498 4.51361 4.52479 4.52845 4.53123 4.54756 4.56094 4.57515 4.58035 4.59245 4.60534 4.62199 4.63072 4.65311 4.66501 4.66890 4.67688 4.69450 4.69957 4.71115 4.72061 4.74392 4.77323 4.77559 4.78538 4.81064 4.83953 4.85224 4.88628 4.90455 4.92521 4.93788 4.95235 4.96991 4.98320 5.01196 5.02832 5.04649 5.08738 5.12921 5.13873 5.16426 5.17016 5.17530 5.18728 5.19366 5.22741 5.25150 5.26621 5.30634 5.33947 5.37726 5.41568 5.43062 5.44756 5.46724 5.49669 5.56335 5.62123 5.67141 5.68592 5.71273 5.74121 5.75349 5.76843 5.78785 5.81281 5.83438 5.84356 5.85191 5.86395 5.87050 5.90996 5.92695 5.95642 5.96916 6.03762 6.09958 6.12893 6.19041 6.21373 6.27299 6.31241 6.46068 6.58156 6.62962 6.71215 6.94321 7.11160 7.12306 7.13886 7.14309 7.18520 7.20589 7.21631 7.23651 7.25478 7.27822 7.31018 7.32473 7.33988 7.34797 7.36148 7.36568 7.37303 7.38349 7.41607 7.42517 7.43352 7.43848 7.46203 7.47617 7.48595 7.51321 7.53182 7.54493 7.55066 7.55586 7.60850 7.61974 7.65560 7.67649 7.68239 7.69705 7.75399 7.77605 7.78362 7.81739 7.83457 7.88018 7.89070 7.96003 7.98064 7.98276 8.00399 8.00845 8.01753 8.07829 8.09048 8.10530 8.12127 8.14859 8.16712 8.19191 8.20051 8.22593 8.30315 8.33041 8.33705 8.37126 8.39693 8.41853 8.49010 8.50296 8.57413 8.60580 8.78515 9.38366 10.04291 10.20727 10.50230 10.52854 10.61273 10.65704 10.69419 10.76555 10.80733 10.92623 10.93847 11.04601 11.27050 11.39125 11.53266 12.20387 14.41982 14.48090 14.68640 14.83913 15.11792 24.19099 24.28070 24.43392 24.47487 24.49894 24.55054 24.97493 24.97726 25.15199 25.23364 25.37112 25.37846 25.49785 25.76633 26.09471 26.29227 28.08076 36.17597 36.19529 36.22004 50.46263 216.07903 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.432696 -0.807052 0.268663 -0.054054 -0.858884 0.097209 0.489497 0.280398 0.266381 0.757702 -0.338341 -0.496408 -0.813579 -0.629763 -0.282539 0.103002 -0.320738 -0.300611 0.078453 0.192505 0.197816 0.146674 0.146713 0.147198 0.159715 0.215910 0.141295 0.191568 0.181014 0.151140 0.211529 0.278989 0.264895 0.182669 0.183729 -0.00000 0.4487 4.4184 -0.4108 4.4601 -122.5976 -131.7436 -111.4350 16.1145 8.6699 0.1180 -0.6722 -9.8182 10.4904 16.1145 8.6699 0.1180 -18.0211 48.7776 8.0917 -7.6222 5.5541 -12.1482 5.3213 6.5358 -13.4910 4.7688 -3419.4271 -2654.1807 -991.4859 36.9329 162.7085 133.1941 -8.9985 -1.2115 -13.8212 -1027.1703 -765.6082 -594.3863 13.3960 29.5203 11.0311 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2022-11-12T00:00:00.000 0 Single Point metazachlor CONF31 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.1538734 RMSD=5.522e-09 Dipole=0.4659536,1.6889888,0.0961579 Quadrupole=3.3157927,-10.33092,7.0151273,9.0790027,7.8597269,-3.821771 PG=C01 [X(C14H16Cl1N3O1)] 0 2.4268278393 -3.0030954703 -1.255610932 0 -0.0633430807 -2.6163181174 0.2924352776 0 0.0099244371 -0.358916613 0.5739343045 0 -2.4113782738 -0.1594253402 0.7273099024 0 -3.0068761471 1.0581839932 0.7413436621 0 0.615656838 0.9155860725 0.2663170451 0 -1.1652806172 -0.3763313044 1.4425969902 0 0.2539915792 1.5932246102 -0.9090691779 0 1.5458757257 1.4427815356 1.1802599268 0 0.4884519542 -1.5422040647 0.0871375055 0 0.8495870869 2.8365510203 -1.1534093302 0 2.1116575616 2.6880383646 0.8996806523 0 -0.7460590076 1.0340331622 -1.888337839 0 1.9316907636 0.6757700607 2.4181900816 0 1.7634723375 3.3814221731 -0.2579117196 0 -3.0694174739 -1.0424789751 -0.0682073308 0 1.7761114924 -1.4048172437 -0.7269605153 0 -4.1556412503 -0.3724697145 -0.5941691174 0 -4.0670998734 0.9290383693 -0.0544816155 0 -1.0753506671 0.4242821365 2.1723280731 0 -1.2106830032 -1.3389865657 1.9458614145 0 0.5887016037 3.3772928616 -2.0570929858 0 2.8331695548 3.1114391258 1.5902042273 0 -0.5508431483 1.4166458633 -2.8923927312 0 -0.7296443796 -0.0558650428 -1.9296377518 0 -1.7620758799 1.331545581 -1.6127124981 0 2.7464186453 1.1757967974 2.9448272192 0 1.0902217972 0.5843795681 3.1122567127 0 2.2547939949 -0.3406211318 2.1738566546 0 2.2127884885 4.3468710766 -0.4648391911 0 -2.71245208 -2.0526163618 -0.19210782 0 1.599250217 -0.8183648772 -1.6270786487 0 2.5525380733 -0.9194586946 -0.1379065377 0 -4.9049091631 -0.7660288067 -1.2626749602 0 -4.7293610695 1.7689854038 -0.2078857056