Gaussian 16 GINC-DEPAZ05 APULGAR Optimization furametpyr/ CONF14 octanol EM64L-G16RevC.01 22-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 88 88 634 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C17H20ClN3O2)] C1[X(C17H20ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 313.65379999999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9798,-1.0156,-2.2597;-3.3244,1.5843,1.1486;.5531,-.3876,1.6579;.2442,-.4775,-.5749;4.4862,.1961,-.4574;4.5076,.7286,.7672;-4.2651,.5922,.7389;-3.4191,-.4258,.0255;-1.9802,1.2603,.8081;-2.0899,-.045,.0736;-5.2898,1.2311,-.1912;-4.9442,-.001,1.9683;-1.1224,-.831,-.5425;-3.8248,-1.5773,-.6263;-1.3677,2.3882,-.0038;-1.5224,-1.9908,-1.2014;-2.8597,-2.3592,-1.2466;1.0119,-.3147,.529;2.4339,-.014,.3105;3.2912,.606,1.2536;3.2685,-.2533,-.7664;2.9732,1.105,2.6172;5.6793,.1583,-1.2708;-1.4025,1.1316,1.7302;-6.0117,.492,-.5414;-4.8107,1.6719,-1.0667;-5.8471,2.0156,.3245;-5.4939,.7667,2.5165;-4.2173,-.4505,2.6465;-5.6575,-.7754,1.6817;-4.8683,-1.8661,-.6623;-.3216,2.1862,-.233;-1.8978,2.534,-.9463;-1.401,3.3229,.5578;-.7757,-2.6127,-1.6796;-3.1449,-3.2664,-1.7628;.6717,-.4401,-1.487;2.1243,1.7883,2.6094;2.724,.2884,3.294;3.8331,1.6347,3.025;5.5321,.7014,-2.2024;6.4748,.6354,-.708;5.97,-.8672,-1.4915; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2987185/Gau-2099.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2987185/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/furametpyr/octanol/CON #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 furametpyr/ CONF14 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 7 9 18 13 18 37 6 21 23 20 8 11 12 10 14 10 15 24 13 25 26 27 28 29 30 16 17 31 32 33 34 17 35 36 19 20 21 22 38 39 40 41 42 43 1.7013 1.4272 1.4241 1.2208 1.412 1.3544 1.008 1.3356 1.3342 1.4444 1.3158 1.5036 1.5242 1.5246 1.3835 1.3839 1.5017 1.5187 1.0957 1.3905 1.0909 1.091 1.0917 1.0918 1.0911 1.0911 1.3925 1.3884 1.0833 1.0898 1.0912 1.0909 1.3878 1.0831 1.082 1.4698 1.4174 1.3833 1.4864 1.0897 1.0895 1.0891 1.0884 1.085 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 13 13 18 6 6 21 5 2 2 2 8 8 11 7 7 10 2 2 2 10 10 15 8 8 9 7 7 7 25 25 26 7 7 7 28 28 29 4 4 10 8 8 17 9 9 9 32 32 33 13 13 17 14 14 16 3 3 4 18 18 20 6 6 19 1 1 5 20 20 20 38 38 39 5 5 5 41 41 42 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 18 37 37 21 23 23 20 8 11 12 11 12 12 10 14 14 10 15 24 15 24 24 9 13 13 25 26 27 26 27 27 28 29 30 29 30 30 10 16 16 17 31 31 32 33 34 33 34 34 17 35 35 16 36 36 4 19 19 20 21 21 19 22 22 5 19 19 38 39 40 39 40 40 41 42 43 42 43 43 113.2847 124.0529 116.1382 119.5169 111.1783 120.8968 127.9248 106.6792 103.6516 109.0805 109.4266 111.8713 111.6976 110.8338 109.7356 128.4501 121.8037 104.227 109.8467 108.8503 114.4286 110.3698 108.9347 109.0537 119.8346 131.0845 110.9051 111.333 110.8666 107.8579 107.4965 108.232 110.8274 111.3927 110.8306 108.2352 107.5621 107.8456 122.8252 118.4044 118.722 118.3749 121.3223 120.3016 111.2141 111.4111 110.4157 108.0225 107.2434 108.3839 120.8832 119.2813 119.835 120.3804 120.1359 119.4818 122.2458 120.8841 116.8575 125.1555 131.612 103.2213 110.7292 120.3754 128.8907 120.6019 131.1792 108.1869 111.7503 111.5436 109.7424 107.2335 108.2229 108.2115 110.9332 107.582 111.0664 108.8842 109.4298 108.8808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 9 9 9 7 7 7 18 18 37 37 13 13 37 37 21 23 6 6 23 23 6 6 6 21 21 21 5 5 2 2 11 11 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 14 14 7 7 10 10 2 2 15 15 24 24 2 2 2 10 10 10 24 24 24 8 8 9 9 4 4 10 10 8 8 31 31 13 13 35 35 3 3 4 4 18 18 21 21 18 18 20 20 6 6 6 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 9 9 9 13 13 13 13 18 18 18 18 6 6 21 21 21 21 23 23 23 23 23 23 20 20 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 8 11 12 10 15 24 10 16 10 16 3 19 3 19 20 20 1 19 1 19 41 42 43 41 42 43 19 22 10 14 10 14 10 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 13 9 13 17 31 17 31 8 13 8 13 8 13 32 33 34 32 33 34 32 33 34 4 16 4 16 17 35 17 35 16 36 16 36 14 36 14 36 20 21 20 21 6 22 6 22 1 5 1 5 38 39 40 38 39 40 -2.2798 -121.5974 117.0004 1.8744 124.9057 -115.9008 60.9328 -121.6312 -125.3234 52.1126 -4.3761 176.9098 -177.9212 3.3647 0.6403 -179.4494 -178.4393 -0.2765 1.6583 179.8211 -120.3232 -1.3289 117.7378 59.5707 178.565 -62.3682 -0.7506 179.9738 1.7965 -177.026 119.1827 -59.6398 -115.9142 65.2632 178.6929 58.5878 -61.9648 64.6164 -55.4887 -176.0413 -60.7643 179.1306 58.578 61.5912 -58.9791 -179.0584 175.7758 55.2056 -64.8737 -58.7459 -179.3162 60.6045 -0.7383 -179.047 178.1766 -0.1321 178.544 -1.0659 -0.1518 -179.7617 -0.6277 177.4258 -120.6175 57.4359 116.0963 -65.8503 177.0686 -62.355 58.1369 -66.1286 54.4477 174.9397 57.9269 178.5032 -61.0048 177.6047 0.1765 -0.2742 -177.7024 -177.4818 2.7956 0.0614 -179.6612 0.3895 179.8866 -179.9965 -0.4993 -0.35 -179.8504 179.371 -0.1294 -20.4461 158.1235 158.2866 -23.1437 179.4795 -1.3235 0.578 179.775 -1.0734 -178.9723 177.7254 -0.1735 126.0606 -113.9102 6.0016 -53.0688 66.9603 -173.1279 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 657 A 634 A 1005 657 2107.2164319843 43 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= 634 RedAO= T EigKep= 1.36D-06 NBF= 634 NBsUse= 630 1.00D-06 EigRej= 6.34D-07 NBFU= 630 Berny optimization. local minimum Step number 42 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00137 0.00184 0.00307 0.00353 0.00443 0.00451 0.00842 0.00955 0.01433 0.01541 0.01654 0.01727 0.01770 0.01947 0.02072 0.02216 0.02242 0.02248 0.02275 0.02383 0.02633 0.03460 0.03693 0.04000 0.04372 0.04877 0.05320 0.05499 0.05644 0.05665 0.05716 0.05739 0.05758 0.05897 0.06925 0.07334 0.07414 0.07722 0.07968 0.08954 0.09353 0.13352 0.14211 0.15035 0.15786 0.15853 0.15948 0.15968 0.15980 0.15995 0.16000 0.16001 0.16004 0.16011 0.16022 0.16037 0.16070 0.16121 0.16159 0.16352 0.16535 0.17038 0.19375 0.20461 0.21700 0.22190 0.23234 0.23799 0.24353 0.24660 0.24838 0.25049 0.25838 0.26661 0.27564 0.28570 0.29329 0.30004 0.30308 0.30600 0.31720 0.33610 0.34130 0.34195 0.34439 0.34608 0.34633 0.34663 0.34692 0.34704 0.34715 0.34726 0.34815 0.34853 0.34856 0.34968 0.35015 0.35066 0.35551 0.35605 0.35609 0.35724 0.35781 0.36331 0.38092 0.38672 0.39427 0.41284 0.42551 0.42634 0.45258 0.46437 0.47140 0.47782 0.48679 0.50547 0.51999 0.53861 0.57741 0.60605 0.61832 0.89305 -1.17748712e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.26649 2.74778 2.73916 2.33016 2.68821 2.57949 1.90930 2.56925 2.54225 2.75303 2.51321 2.86091 2.88136 2.89860 2.63287 2.62467 2.85497 2.87510 2.07023 2.63870 2.06594 2.06453 2.06631 2.06656 2.06562 2.06676 2.64737 2.63955 2.04898 2.06232 2.06616 2.06574 2.63262 2.04970 2.04904 2.78894 2.69141 2.63306 2.82061 2.06458 2.06461 2.06324 2.06062 2.05513 2.06338 1.94032 2.17770 2.02184 2.07194 1.93405 2.10929 2.23877 1.85627 1.79502 1.87847 1.90895 1.98440 1.94049 1.94812 1.91214 2.24456 2.12649 1.80900 1.88878 1.90590 2.02594 1.91536 1.91361 1.90418 2.08798 2.29084 1.92884 1.92798 1.91919 1.89849 1.89014 1.89844 1.91882 1.92752 1.92991 1.89798 1.89692 1.89197 2.14324 2.06382 2.07542 2.06660 2.11067 2.10587 1.94025 1.92856 1.90937 1.90040 1.88630 1.89801 2.10769 2.07621 2.09925 2.10155 2.09639 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0.00001 -0.00024 -0.00023 -0.00022 -0.00024 -0.00023 -0.00022 3.26648 2.74778 2.73916 2.33015 2.68820 2.57950 1.90930 2.56925 2.54226 2.75301 2.51321 2.86092 2.88136 2.89859 2.63286 2.62468 2.85496 2.87510 2.07024 2.63871 2.06594 2.06453 2.06631 2.06656 2.06562 2.06677 2.64736 2.63954 2.04898 2.06232 2.06616 2.06574 2.63263 2.04970 2.04904 2.78895 2.69142 2.63305 2.82061 2.06458 2.06461 2.06324 2.06063 2.05513 2.06339 1.94032 2.17768 2.02184 2.07194 1.93406 2.10930 2.23876 1.85626 1.79501 1.87847 1.90896 1.98440 1.94049 1.94811 1.91214 2.24456 2.12648 1.80899 1.88877 1.90589 2.02596 1.91535 1.91361 1.90419 2.08798 2.29084 1.92885 1.92799 1.91918 1.89849 1.89014 1.89844 1.91883 1.92753 1.92991 1.89798 1.89692 1.89196 2.14322 2.06384 2.07541 2.06660 2.11067 2.10587 1.94026 1.92856 1.90937 1.90039 1.88630 1.89801 2.10769 2.07621 2.09924 2.10155 2.09640 2.08518 2.13151 2.10782 2.04351 2.17965 2.29754 1.80578 1.93615 2.10435 2.24255 2.10632 2.28362 1.89248 1.93857 1.93566 1.91459 1.87030 1.90291 1.90080 1.92233 1.87331 1.92639 1.91246 1.91522 1.91369 -0.34143 -2.44162 1.72212 0.31714 2.47771 -1.72335 0.96385 -2.21886 -2.34447 0.75601 -0.08172 3.08801 -3.05218 0.11755 0.00808 -3.08770 -3.10707 -0.00317 -0.01557 3.08833 -2.26552 -0.18456 1.90019 0.93063 3.01159 -1.18685 -0.00984 -3.13508 0.23146 -2.91251 2.25709 -0.88688 -1.80980 1.32942 -3.14019 1.04114 -1.05441 1.16695 -0.93491 -3.03046 -1.04537 3.13596 1.04041 1.08274 -1.01171 -3.10580 3.05312 0.95868 -1.13541 -0.99405 -3.08850 1.10059 -0.04677 3.11310 3.09701 -0.02630 3.14043 0.00899 -0.00380 -3.13524 -0.15850 2.96196 -2.22657 0.89389 1.87535 -1.28738 3.05165 -1.11937 0.96975 -1.20775 0.90441 2.99353 0.97440 3.08657 -1.10750 3.13744 0.03722 0.01882 -3.08140 -3.12115 0.03019 -0.01904 3.13230 0.02241 -3.13058 -3.12930 0.00089 -0.01109 -3.14136 3.12062 -0.00965 -0.41652 2.69869 2.69734 -0.47064 3.12920 -0.03038 0.00788 3.13149 -0.02329 -3.12204 3.09604 -0.00270 2.23794 -1.96735 0.13305 -0.88413 1.19376 -2.98903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000556 0.000067 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.283778e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 7 9 18 13 18 37 6 21 23 20 8 11 12 10 14 10 15 24 13 25 26 27 28 29 30 16 17 31 32 33 34 17 35 36 19 20 21 22 38 39 40 41 42 43 1.7286 1.4541 1.4495 1.2331 1.4225 1.365 1.0104 1.3596 1.3453 1.4568 1.3299 1.5139 1.5247 1.5339 1.3933 1.3889 1.5108 1.5214 1.0955 1.3963 1.0932 1.0925 1.0934 1.0936 1.0931 1.0937 1.4009 1.3968 1.0843 1.0913 1.0934 1.0931 1.3931 1.0847 1.0843 1.4758 1.4242 1.3934 1.4926 1.0925 1.0925 1.0918 1.0904 1.0875 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 13 13 18 6 6 21 5 2 2 2 8 8 11 7 7 10 2 2 2 10 10 15 8 8 9 7 7 7 25 25 26 7 7 7 28 28 29 4 4 10 8 8 17 9 9 9 32 32 33 13 13 17 14 14 16 3 3 4 18 18 20 6 6 19 1 1 5 20 20 20 38 38 39 5 5 5 41 41 42 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 18 37 37 21 23 23 20 8 11 12 11 12 12 10 14 14 10 15 24 15 24 24 9 13 13 25 26 27 26 27 27 28 29 30 29 30 30 10 16 16 17 31 31 32 33 34 33 34 34 17 35 35 16 36 36 4 19 19 20 21 21 19 22 22 5 19 19 38 39 40 39 40 40 41 42 43 42 43 43 111.1721 124.7731 115.8428 118.7131 110.813 120.8536 128.2719 106.3563 102.8468 107.6286 109.3747 113.6978 111.1816 111.6189 109.5574 128.6038 121.8387 103.648 108.2189 109.1998 116.0776 109.7418 109.6419 109.1016 119.6322 131.2557 110.5143 110.4651 109.9616 108.7754 108.2971 108.7728 109.9401 110.439 110.5759 108.7461 108.6856 108.4018 122.7984 118.2479 118.9126 118.4076 120.9324 120.6575 111.1679 110.4984 109.3988 108.8847 108.0773 108.7477 120.7619 118.9578 120.2779 120.4099 120.1145 119.4724 122.1265 120.769 117.0846 124.8845 131.6394 103.4635 110.933 120.5701 128.4891 120.6832 130.8417 108.4312 111.0719 110.9051 109.6977 107.1599 109.0298 108.9073 110.1415 107.3319 110.3736 109.5768 109.7349 109.6456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 9 9 7 7 7 18 18 37 37 13 13 37 37 21 23 6 6 23 23 6 6 6 21 21 21 5 5 2 2 11 11 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 14 14 7 7 10 10 2 2 15 15 24 24 2 2 2 10 10 10 24 24 24 8 8 9 9 4 4 10 10 8 8 31 31 13 13 35 35 3 3 4 4 18 18 21 21 18 18 20 20 6 6 6 19 19 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 7 7 7 9 9 9 13 13 13 13 18 18 18 18 6 6 21 21 21 21 23 23 23 23 23 23 20 20 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 8 11 12 10 15 24 10 16 10 16 3 19 3 19 20 20 1 19 1 19 41 42 43 41 42 43 19 22 10 14 10 14 10 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 13 9 13 17 31 17 31 8 13 8 13 8 13 32 33 34 32 33 34 32 33 34 4 16 4 16 17 35 17 35 16 36 16 36 14 36 14 36 20 21 20 21 6 22 6 22 1 5 1 5 38 39 40 38 39 -19.5613 -139.8935 98.671 18.1687 141.959 -98.7435 55.2206 -127.1359 -134.3259 43.3176 -4.6797 176.9325 -174.8809 6.7313 0.4628 -176.9119 -178.0232 -0.181 -0.8941 176.9481 -129.8009 -10.5699 108.8753 53.3253 172.5563 -67.9985 -0.5643 -179.6274 13.2617 -166.8749 129.3225 -50.8141 -103.6931 76.1702 -179.9222 59.6508 -60.4153 66.8578 -53.5691 -173.6352 -59.8981 179.675 59.6088 62.0335 -57.9692 -177.9522 174.9282 54.9256 -65.0574 -56.9583 -176.9609 63.0561 -2.681 178.3669 177.4446 -1.5074 179.9338 0.5158 -0.2177 -179.6357 -9.0791 169.7092 -127.5708 51.2176 107.4524 -73.7592 174.8447 -64.1368 55.561 -69.2011 51.8173 171.5151 55.8267 176.8451 -63.4571 179.7615 2.1329 1.0787 -176.5499 -178.8284 1.7306 -1.0913 179.4678 1.2843 -179.3686 -179.2961 0.0511 -0.6354 -179.9867 178.7981 -0.5532 -23.8622 154.626 154.5487 -26.963 179.2906 -1.74 0.4523 179.4216 -1.3334 -178.8802 177.3915 -0.1553 128.2385 -112.7074 7.6356 -50.6435 68.4106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0483712526 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9798,-1.0156,-2.2597;-3.3244,1.5843,1.1486;.5531,-.3876,1.6579;.2442,-.4775,-.5749;4.4862,.196,-.4574;4.5076,.7286,.7672;-4.2651,.5922,.7389;-3.4191,-.4258,.0255;-1.9802,1.2603,.8081;-2.0899,-.045,.0736;-5.2898,1.2311,-.1912;-4.9442,-.001,1.9683;-1.1224,-.8311,-.5425;-3.8248,-1.5773,-.6263;-1.3677,2.3882,-.0038;-1.5224,-1.9908,-1.2014;-2.8597,-2.3592,-1.2466;1.0119,-.3147,.529;2.4339,-.014,.3105;3.2912,.606,1.2536;3.2685,-.2533,-.7664;2.9732,1.105,2.6172;5.6793,.1583,-1.2708;-1.4025,1.1316,1.7302;-6.0117,.492,-.5414;-4.8107,1.6719,-1.0667;-5.8471,2.0156,.3244;-5.4939,.7667,2.5165;-4.2173,-.4505,2.6465;-5.6575,-.7754,1.6817;-4.8683,-1.8661,-.6623;-.3216,2.1862,-.233;-1.8978,2.534,-.9463;-1.401,3.3229,.5578;-.7757,-2.6127,-1.6796;-3.1449,-3.2664,-1.7628;.6717,-.4401,-1.487;2.1243,1.7883,2.6094;2.724,.2884,3.2941;3.8331,1.6347,3.025;5.5321,.7014,-2.2024;6.4748,.6354,-.708;5.97,-.8672,-1.4915; 0.000000 7.623583 0.000000 4.650943 4.379805 0.000000 3.257495 4.467320 2.255893 0.000000 2.643047 8.093961 4.503864 4.296711 0.000000 3.812979 7.887868 4.204478 4.629516 1.335579 0.000000 8.004034 1.427226 5.001915 4.817083 8.841540 8.773797 0.000000 6.820252 2.304545 4.294699 3.712583 7.944417 8.044609 1.503645 0.000000 6.260346 1.424056 3.139284 3.143328 6.674433 6.509685 2.381546 2.350676 0.000000 5.664660 2.309605 3.100497 2.460896 6.601945 6.678877 2.362176 1.383475 1.501729 0.000000 8.815464 2.404702 6.338662 5.804503 9.834247 9.857007 1.524247 2.508359 3.457295 3.455092 0.000000 9.038498 2.410171 5.519577 5.797809 9.739360 9.555719 1.524628 2.506102 3.423792 3.426151 2.510150 0.000000 4.450917 3.680059 2.801028 1.411992 5.702498 5.987061 3.680239 2.400370 2.633143 1.390545 4.662973 4.647476 0.000000 7.020383 3.660094 5.079225 4.215340 8.499747 8.757156 2.600816 1.383938 3.675793 2.418132 3.197293 3.235593 2.804782 0.000000 5.964541 2.408919 3.762421 3.337204 6.267352 6.153739 3.488807 3.482483 1.518702 2.539298 4.093490 4.731668 3.273236 4.706349 0.000000 4.726581 4.642317 3.879859 2.409023 6.437295 6.901536 4.237794 2.748084 3.849242 2.394519 5.059111 5.070932 1.392500 2.408901 4.542432 0.000000 6.077080 4.637288 4.895941 3.691364 7.817538 8.238129 3.824692 2.381025 4.253896 2.773251 4.462058 4.499038 2.418493 1.388409 5.129177 1.387845 0.000000 3.484376 4.774245 1.220781 1.354393 3.647577 3.655876 5.358413 4.460870 3.392740 3.146642 6.528336 6.135517 2.443321 5.130496 3.640313 3.496555 4.724569 0.000000 2.811989 6.034450 2.343620 2.406920 2.201335 2.249544 6.739928 5.874353 4.621145 4.530107 7.839440 7.562017 3.747289 6.518598 4.507901 4.673907 5.995507 1.469775 0.000000 3.882059 6.688403 2.940779 3.715079 2.126914 1.315769 7.573822 6.899386 5.330513 5.547374 8.724239 8.288634 4.977086 7.677140 5.144236 5.995106 7.271671 2.562866 1.417390 0.000000 1.701319 7.107110 3.642667 3.038629 1.334211 2.202594 7.728904 6.736567 5.684963 5.427906 8.705141 8.659724 4.434421 7.217177 5.390184 5.114765 6.497704 2.602747 1.383339 2.195338 0.000000 5.318046 6.484300 3.000853 4.487905 3.545250 2.432835 7.495557 7.065533 5.275700 5.781688 8.728111 8.020573 5.523228 7.995459 5.230643 6.661517 7.807182 3.197348 2.619923 1.486433 3.658019 0.000000 3.105355 9.431484 5.928988 5.516144 1.444413 2.418945 10.154635 9.208781 8.012666 7.887267 11.074143 11.107401 6.911696 9.682685 7.499177 7.515777 8.902336 5.024668 3.614220 3.503675 2.497080 4.830676 0.000000 6.303522 2.058340 2.477410 3.257999 6.351223 6.001642 3.076956 3.065604 1.095697 2.145046 4.337324 3.725982 3.015892 4.331063 2.141714 4.284577 4.813531 3.060051 4.248029 4.747077 5.474461 4.464804 7.752724 0.000000 9.277519 3.357244 6.979076 6.330730 10.502428 10.603073 2.167976 2.808115 4.320258 4.005869 1.090926 2.771516 5.065185 3.011959 5.044929 5.172428 4.308393 7.150343 8.503507 9.475242 9.312852 9.543661 11.718456 5.178217 0.000000 8.326930 2.669137 6.358869 5.514924 9.433030 9.543824 2.173361 2.744046 3.419937 3.413281 1.090989 3.468035 4.488128 3.423908 3.673837 4.924078 4.482058 6.355718 7.564563 8.494796 8.310895 8.630267 10.600582 4.441849 1.763615 0.000000 9.683984 2.688731 6.965324 6.642948 10.521364 10.443793 2.168081 3.456137 3.969568 4.292452 1.091703 2.753942 5.583711 4.231101 4.506821 6.089518 5.525550 7.246891 8.526051 9.292977 9.456880 9.158790 11.783510 4.744655 1.760130 1.768429 0.000000 9.888977 2.691912 6.215721 6.635586 10.429381 10.153407 2.168032 3.454243 3.938099 4.267739 2.754829 1.091845 5.569589 4.261103 5.099672 6.099100 5.556177 6.887989 8.265899 8.876873 9.412640 8.474429 11.813242 4.182183 3.113642 3.758382 2.547526 0.000000 8.728560 2.679813 4.872106 5.503023 9.262974 9.002539 2.174510 2.739926 3.363211 3.363017 3.468522 1.091080 4.460135 3.483464 4.816874 4.943770 4.543368 5.643240 7.062935 7.709335 8.229450 7.356855 10.660990 3.356403 3.777748 4.317910 3.758987 1.768654 0.000000 9.497112 3.360904 6.222712 6.325471 10.412211 10.316387 2.167505 2.806349 4.292988 3.980833 2.769295 1.091091 5.051480 3.054278 5.590291 5.185417 4.348712 6.783911 8.241971 9.064832 9.270367 8.882558 11.752054 4.663002 2.583452 3.776207 3.109281 1.761116 1.763683 0.000000 8.054020 4.191472 6.079524 5.298467 9.581278 9.832780 2.893201 2.155850 4.503028 3.402525 3.161085 3.225522 3.888111 1.083334 5.548583 3.391344 2.149209 6.196961 7.595928 8.738416 8.295764 9.003977 10.757278 5.169295 2.623516 3.561497 4.123010 4.174652 3.657294 2.703136 0.000000 5.025714 3.359764 3.311333 2.744494 5.208242 5.142603 4.363059 4.060027 2.166112 2.863411 5.059343 5.567582 3.136993 5.156603 1.089838 4.452702 5.303741 2.934790 3.567695 4.214203 4.373169 4.488669 6.418677 2.476830 5.944983 4.594754 5.556177 6.027237 5.515429 6.395999 6.105543 0.000000 6.173730 2.706640 4.617846 3.714195 6.816181 6.872059 3.494906 3.466854 2.169566 2.779954 3.711240 4.919522 3.476736 4.551705 1.091167 4.547450 4.995849 4.330997 5.180231 5.956759 5.873018 6.202199 7.947382 3.061980 4.610616 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2.758687 3.646695 3.577447 1.092500 3.479963 4.675178 3.344059 4.168925 5.030981 4.474283 6.586726 7.861703 8.742670 8.704637 8.752414 11.080359 4.571868 1.776959 0.000000 9.977835 2.653005 6.901410 6.766699 10.710859 10.547222 2.158430 3.477429 4.046209 4.359723 1.093442 2.770199 5.670440 4.237880 4.793468 6.162347 5.563808 7.297041 8.624565 9.327790 9.651757 9.062325 12.050784 4.671079 1.772394 1.777088 0.000000 9.806129 2.706309 5.890833 6.505670 10.248434 9.908220 2.166284 3.458605 3.789265 4.182334 2.751532 1.093577 5.483496 4.338765 5.035818 6.079227 5.606298 6.659343 8.043281 8.594462 9.248959 8.103718 11.672633 3.806870 3.093124 3.756258 2.540526 0.000000 8.433926 2.681527 4.421134 5.217350 8.894434 8.596978 2.172227 2.728470 3.071202 3.167885 3.477832 1.093077 4.260216 3.602183 4.550992 4.866662 4.600985 5.262121 6.673886 7.282902 7.874486 6.890878 10.312125 2.819982 3.792413 4.311930 3.756305 1.777371 0.000000 9.372969 3.391202 5.884045 6.179488 10.210930 10.065921 2.174411 2.810623 4.159586 3.886019 2.809416 1.093684 4.948232 3.160692 5.580561 5.153669 4.407775 6.537623 8.003456 8.781911 9.080789 8.534241 11.582357 4.284654 2.615932 3.804297 3.165221 1.777192 1.773624 0.000000 8.104102 4.198364 6.106998 5.322504 9.640471 9.886867 2.901919 2.157069 4.519867 3.414188 3.077937 3.402785 3.900974 1.084272 5.651053 3.406285 2.161289 6.227190 7.633294 8.772144 8.345571 9.014817 10.834754 5.108013 2.560089 3.362635 4.087220 4.321300 3.893846 2.932212 0.000000 5.227610 3.366482 2.990864 2.754779 5.158999 4.939843 4.469026 4.164661 2.169083 2.924194 5.418437 5.436989 3.194890 5.279728 1.091334 4.541088 5.418619 2.741124 3.401561 3.906452 4.376017 3.996520 6.472308 2.477147 6.319955 5.137660 5.840990 5.889295 5.151852 6.317612 6.236815 0.000000 6.231040 2.696684 4.353294 3.589509 6.668144 6.617729 3.702707 3.584050 2.162235 2.787279 4.210323 5.007426 3.420159 4.665610 1.093364 4.525574 5.044593 4.111379 4.962091 5.641449 5.764459 5.764367 7.888112 3.063999 5.145834 3.684341 4.636210 5.399470 5.091912 5.823286 5.466184 1.777320 0.000000 6.993400 2.611120 4.130249 4.312463 6.787869 6.377608 4.015630 4.331003 2.148145 3.488235 4.739786 4.930822 4.327206 5.640811 1.093141 5.631544 6.179803 4.278036 5.038477 5.304838 6.102158 4.972315 8.104370 2.500367 5.781229 4.532222 4.847846 5.068709 4.836133 5.938179 6.408582 1.768143 1.777268 0.000000 4.066569 5.685741 4.352625 2.617284 6.129704 6.792875 5.345383 3.847555 4.778847 3.388327 6.217132 6.094040 2.147202 3.404637 5.322735 1.084654 2.154299 3.728291 4.642052 6.041322 4.790816 6.909103 7.066178 5.161219 6.333285 6.039250 7.233889 7.135371 5.846995 6.167603 4.304276 5.104607 5.259236 6.399446 0.000000 6.528563 5.676274 5.911595 4.568035 8.536453 9.079979 4.757555 3.381131 5.360474 3.872982 5.240083 5.368563 3.405768 2.155578 6.251798 2.145442 1.084304 5.658092 6.843109 8.175311 7.193417 8.794906 9.528305 5.887454 4.940270 5.203529 6.316999 6.417538 5.458972 5.043923 2.493697 6.449092 6.039524 7.244661 2.473511 0.000000 2.554019 5.271107 3.162234 1.010358 4.032563 4.627062 5.601212 4.415966 3.986700 3.249147 6.594165 6.528735 2.073033 4.744223 3.881861 2.664132 4.013494 2.051641 2.561540 3.939029 2.728531 4.943779 5.105487 4.296343 7.102363 6.270435 7.426507 7.388724 6.159398 7.003893 5.810479 3.242659 3.950579 4.896211 2.527371 4.728763 0.000000 5.702106 5.546533 2.839745 4.271956 4.214282 3.218454 6.638657 6.424480 4.348529 5.152284 7.899199 6.994864 5.176472 7.520566 3.958620 6.483800 7.536031 3.121736 2.919514 2.143383 4.109765 1.092528 5.563268 3.709499 8.761568 7.916948 8.171506 7.331759 6.277455 7.909799 8.497181 3.190404 4.910470 3.949505 6.813625 8.525539 4.824525 0.000000 5.746182 6.461634 2.805842 4.669042 4.169482 3.130953 7.311287 6.954613 5.237275 5.745716 8.722483 7.397204 5.575748 7.890887 5.260360 6.705869 7.774353 3.313032 3.018875 2.141328 4.147394 1.092547 5.463972 4.408835 9.456502 8.881638 9.064676 7.823018 6.498737 8.185667 8.856615 4.519563 6.234374 5.406671 6.906028 8.674595 5.260161 1.758300 0.000000 6.024723 7.318288 4.105881 5.494560 3.862652 2.543813 8.371977 8.072636 6.096291 6.772772 9.662317 8.652880 6.589105 9.081248 5.674293 7.789920 8.946397 4.243514 3.480022 2.125677 4.297930 1.091818 4.958209 5.427228 10.502339 9.675378 9.944477 8.997178 7.857554 9.529771 10.083704 4.810649 6.561939 5.655796 7.936093 9.870316 5.875645 1.778640 1.777299 0.000000 3.008902 9.669069 6.426540 5.672999 2.098916 3.215413 10.369198 9.370261 8.268322 8.068889 11.391557 11.199806 7.045329 9.782110 7.585246 7.566667 8.945953 5.396611 4.073595 4.184706 2.824416 5.564600 1.090433 8.248919 12.034682 10.984083 12.079459 11.926576 10.640531 11.811551 10.847768 6.533085 7.777964 8.179709 7.027660 9.475261 5.044217 6.101915 6.242030 5.691461 0.000000 4.203213 10.091244 6.504256 6.370335 2.061328 2.489707 10.902888 10.039470 8.669278 8.680512 12.047861 11.567457 7.789832 10.596965 8.020125 8.483683 9.874959 5.716469 4.247163 3.777539 3.346816 4.905813 1.087529 8.439638 12.751125 11.751560 12.642858 12.214931 10.890937 12.249602 11.678957 6.929420 8.419989 8.454479 8.046776 10.492337 5.980518 5.641086 5.546711 4.743191 1.779457 0.000000 3.220478 10.083941 6.281898 5.912613 2.102902 3.099252 10.679032 9.629705 8.639406 8.352273 11.851957 11.302655 7.264089 9.976053 8.226592 7.701874 9.080948 5.415294 4.080218 4.094404 2.912630 5.431710 1.091895 8.440165 12.428008 11.589393 12.563534 12.071411 10.613949 11.850247 11.034442 7.173379 8.582502 8.848845 7.092174 9.558765 5.439024 6.211191 5.839599 5.564350 1.784759 1.781407 0.000000 C17H20ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3318,2.192,.3683;-3.4383,-1.5578,.7238;.4,-1.0428,-1.2979;.3595,.7631,.0845;4.5946,-.1621,.183;4.4416,-1.4798,-.1148;-4.2988,-.5702,.0925;-3.3663,.6039,-.117;-2.0393,-1.2596,.4892;-2.049,.1936,.0761;-5.4469,-.2773,1.0521;-4.8073,-1.1199,-1.2462;-1.0083,1.1078,-.0997;-3.684,1.9137,-.4526;-1.2637,-1.5898,1.7557;-1.3198,2.4345,-.4241;-2.6435,2.835,-.5923;.9967,-.2619,-.5531;2.4391,-.4259,-.2868;3.1553,-1.6511,-.406;3.4204,.4881,.0912;2.6336,-3,-.775;5.9092,.3875,.4866;-1.6732,-1.8771,-.3384;-6.127,.4624,.6214;-5.0638,.1072,2.0001;-6.0134,-1.1921,1.2466;-5.405,-2.0199,-1.077;-3.9676,-1.3733,-1.8985;-5.4283,-.3775,-1.7555;-4.715,2.2185,-.5937;-.1899,-1.4687,1.6031;-1.5795,-.942,2.578;-1.4514,-2.6297,2.0357;-.5123,3.1473,-.5523;-2.8608,3.8672,-.8435;.9107,1.4188,.6203;1.7633,-3.2637,-.1694;2.3177,-3.0232,-1.8206;3.4127,-3.7499,-.624;5.8713,.9618,1.4128;6.5914,-.451,.6054;6.2517,1.0267,-.3298; 0.5180306 0.1290965 0.1112668 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= 652 652 652 652 652 MxSgAt= 43 MxSgA2= 43. 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= 634 RedAO= T EigKep= 1.37D-06 NBF= 634 NBsUse= 630 1.00D-06 EigRej= 6.72D-07 NBFU= 630 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= 652 652 652 652 652 MxSgAt= 43 MxSgA2= 43. 1 1.14277983e+00 2.39447422e+00 1.12811756e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002741342 -0.006375593 -0.012700466 -0.003766614 0.014351210 0.008166832 -0.007805957 -0.001527466 0.018199488 0.001169891 0.001317867 -0.004745806 0.008398428 -0.002206964 -0.010849247 0.013750716 0.008519931 0.011283319 -0.008910495 -0.007493718 -0.002552983 -0.002132858 -0.001117513 0.000011843 0.012292888 -0.001466554 -0.000863996 0.001927526 0.000998290 0.001106671 -0.004378627 0.002634451 -0.003354291 -0.002966425 -0.002013941 0.004913023 -0.003403067 -0.001283990 -0.001089847 -0.005191205 -0.001756236 -0.000658174 0.003147688 0.004186205 -0.002323125 0.002647671 -0.003829558 -0.003319290 -0.001085946 -0.003951554 -0.002153513 0.009374997 0.002747081 -0.009434419 -0.005132721 -0.000074211 0.003399260 -0.009628908 0.001203606 0.008648420 -0.004008963 -0.000730736 -0.000132422 0.000021106 0.001985618 0.003755517 0.007441094 0.000323019 -0.003684711 -0.000177871 -0.000713773 0.000257589 -0.000723336 -0.002157336 -0.000069995 0.002060096 0.000280311 -0.000343024 0.000424160 0.001227426 0.001928968 0.000077175 0.002241512 -0.000017725 0.002297426 0.000127404 -0.000074949 -0.000882411 -0.001352384 -0.001494787 -0.000951229 0.000495348 0.000438141 0.002087213 -0.001639459 0.000145317 -0.001989920 -0.000728823 -0.000980304 -0.001304424 0.001006688 0.001736025 0.001484504 -0.000047839 -0.000258260 -0.000462407 -0.001346748 -0.000841676 0.001170411 -0.000611402 -0.001368472 -0.002244910 0.000471898 -0.000843714 -0.001118314 -0.001997234 0.000493766 0.002135167 0.000896181 0.000135161 -0.001324482 0.000877127 -0.001739824 0.000946321 0.000909106 0.001525725 -0.000522046 -0.002377244 -0.000250047 0.018199488 0.004488582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1435.12261809166 -1435.12261993114 -0.000001839475 -1435.12261993960 -0.000000008463 -1435.12261994558 -0.000000005981 -1435.12261994674 -0.000000001159 -1435.12261994691 -0.000000000174 -1435.12261994688 0.000000000034 -1435.12261994701 -0.000000000131 -1435.12261995 8 1.429857988005e+03 -7.557684460048e+03 2.595976917567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245846445 LenY= 4245414139 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) PT363848S 2021-12-23T00:07:14.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.404537 -0.129637 -0.389492 0.093866 0.255171 -0.184359 0.480156 0.426592 0.000654 0.013669 -0.603041 -0.576360 -0.126509 -0.579150 -0.644050 0.079790 -0.429871 -0.373357 0.540466 -0.565049 -0.182245 -0.690853 -0.314870 0.187151 0.155727 0.164730 0.164098 0.162037 0.165594 0.156436 0.151089 0.166581 0.166874 0.168942 0.161245 0.160252 0.258591 0.175543 0.183893 0.164304 0.189921 0.198722 0.192212 -0.00000 -101.59043 -19.12057 -19.10305 -14.41239 -14.35544 -14.34455 -10.29589 -10.28362 -10.23221 -10.22659 -10.22335 -10.21784 -10.21261 -10.19594 -10.18478 -10.18142 -10.18001 -10.17944 -10.17775 -10.16465 -10.15537 -10.15469 -10.15368 -9.50492 -7.26973 -7.25955 -7.25934 -1.07603 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0.18213 0.18516 0.18676 0.19109 0.19277 0.19772 0.20133 0.20188 0.20368 0.20654 0.20833 0.21205 0.21301 0.21554 0.21785 0.21935 0.22253 0.22593 0.22972 0.23200 0.23485 0.23656 0.23890 0.24263 0.24293 0.24704 0.24962 0.25067 0.25519 0.25811 0.25930 0.26254 0.26404 0.26776 0.27061 0.27251 0.27501 0.27757 0.27992 0.28418 0.28558 0.29271 0.29804 0.30028 0.30302 0.30502 0.31090 0.31161 0.31698 0.32005 0.32205 0.32440 0.33449 0.33579 0.34071 0.34383 0.34616 0.34781 0.35415 0.35905 0.36218 0.37114 0.37405 0.37716 0.38103 0.38638 0.39215 0.39462 0.40393 0.40860 0.41467 0.42351 0.42879 0.42972 0.43795 0.44301 0.44681 0.44983 0.45715 0.46576 0.47389 0.47808 0.48670 0.49702 0.50025 0.50798 0.51067 0.51874 0.52188 0.52946 0.53189 0.54318 0.54575 0.55551 0.55805 0.56098 0.56826 0.56991 0.57817 0.58630 0.58762 0.59008 0.59501 0.60179 0.60913 0.60982 0.62362 0.62925 0.63403 0.64050 0.64643 0.64755 0.65283 0.65758 0.66327 0.66721 0.67217 0.67637 0.68717 0.69109 0.69210 0.69840 0.69983 0.70741 0.70831 0.71370 0.72012 0.72414 0.72718 0.73230 0.73508 0.73687 0.74543 0.75298 0.75676 0.76715 0.76851 0.77216 0.78571 0.79104 0.79524 0.80049 0.80627 0.81894 0.82437 0.82800 0.83815 0.84427 0.84684 0.85079 0.85889 0.86110 0.86768 0.87959 0.88463 0.88779 0.89225 0.89571 0.90653 0.91408 0.91675 0.92662 0.93741 0.93983 0.94416 0.95058 0.96250 0.97242 0.97468 0.98760 0.99202 0.99599 1.01571 1.02039 1.02567 1.03514 1.04132 1.05168 1.05814 1.07127 1.07448 1.08248 1.08589 1.09734 1.10510 1.11223 1.11393 1.13598 1.15055 1.17770 1.20220 1.20475 1.21027 1.22016 1.23156 1.23445 1.24990 1.26363 1.26808 1.29313 1.30632 1.31085 1.32012 1.32478 1.33554 1.34815 1.35582 1.36059 1.36563 1.37509 1.39863 1.41029 1.42965 1.44096 1.45214 1.45824 1.46534 1.47292 1.48351 1.48632 1.49279 1.50107 1.50669 1.51164 1.51901 1.52278 1.53033 1.53548 1.54489 1.54677 1.55875 1.56490 1.56987 1.57422 1.57937 1.58358 1.58946 1.59942 1.60659 1.61413 1.62251 1.63309 1.64234 1.64497 1.64652 1.65770 1.66165 1.66743 1.67603 1.68072 1.68969 1.69374 1.70008 1.70765 1.71708 1.72292 1.72860 1.74516 1.74982 1.75514 1.75771 1.76580 1.77556 1.79507 1.79700 1.80646 1.81565 1.83233 1.85082 1.86279 1.87134 1.87723 1.88533 1.89084 1.90689 1.91256 1.92133 1.93296 1.93824 1.95431 1.95711 1.95748 1.97119 1.97321 1.98799 1.99130 1.99482 2.01289 2.01986 2.02912 2.04175 2.04599 2.06277 2.06841 2.07609 2.09656 2.11162 2.12043 2.12538 2.13199 2.13890 2.15842 2.16736 2.17481 2.18954 2.19780 2.20563 2.21104 2.21534 2.23450 2.25736 2.26719 2.28968 2.30859 2.32503 2.33248 2.35045 2.35582 2.37392 2.38807 2.40173 2.41983 2.42757 2.45192 2.45538 2.46583 2.47208 2.48298 2.48559 2.50033 2.51568 2.52121 2.52489 2.53010 2.53634 2.54433 2.54774 2.55971 2.56693 2.57373 2.57793 2.58561 2.59822 2.60627 2.60847 2.61884 2.62654 2.63530 2.63876 2.64846 2.65393 2.65585 2.67341 2.67519 2.68637 2.70352 2.70772 2.71396 2.71755 2.73127 2.73539 2.75368 2.75998 2.77725 2.78438 2.78908 2.80327 2.81458 2.82150 2.84325 2.84844 2.85728 2.86551 2.87732 2.88329 2.89940 2.90402 2.91451 2.92188 2.93424 2.94606 2.98048 2.99611 2.99959 3.00698 3.01232 3.02862 3.04481 3.04944 3.06386 3.07134 3.10207 3.11837 3.13472 3.15982 3.16924 3.17808 3.20186 3.21369 3.22816 3.25459 3.26151 3.32013 3.35107 3.36647 3.36885 3.38238 3.41062 3.42809 3.44931 3.46168 3.49567 3.52155 3.54958 3.59937 3.63550 3.69512 3.71923 3.72036 3.79106 3.79385 3.80329 3.81429 3.82905 3.83618 3.83745 3.85817 3.86125 3.86534 3.86815 3.92783 3.94779 3.98159 4.00061 4.02307 4.02598 4.06035 4.11444 4.14989 4.18710 4.24400 4.25301 4.29591 4.36557 4.37977 4.39667 4.57954 4.85400 4.87301 4.97247 5.09681 5.14314 5.19305 5.31194 5.42613 5.43724 5.73892 5.82419 9.80686 23.57251 23.64706 23.79699 23.84757 23.89241 23.91782 23.93167 23.95447 23.96879 23.98091 23.98490 23.98740 24.00652 24.05322 24.07709 24.10511 24.18960 25.84687 26.28056 26.72615 35.49402 35.57206 35.65127 49.99430 50.04485 215.80788 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.435649 -0.137549 -0.375309 0.077270 0.243202 -0.190832 0.405774 0.501194 -0.006733 0.046800 -0.627046 -0.563168 0.013498 -0.626915 -0.667567 0.058755 -0.474779 -0.412691 0.466739 -0.551455 -0.162162 -0.692340 -0.313186 0.198883 0.156658 0.166690 0.163239 0.165647 0.165394 0.158004 0.151234 0.180835 0.169161 0.168260 0.163266 0.162434 0.265972 0.178121 0.187164 0.167042 0.185776 0.199559 0.199511 -0.00000 1.26070054e+00 2.31720978e+00 8.04925888e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2044 5.8898 2.0459 7.0102 -115.7424 -139.9290 -149.7621 3.4757 9.7142 -0.5085 19.4021 -4.7845 -14.6176 3.4757 9.7142 -0.5085 99.1052 30.9599 12.1972 5.1152 97.4189 1.9761 17.5924 3.4695 -7.8000 1.3223 -8638.6974 -2143.7275 -679.4731 270.9868 250.1481 3.2100 -8.0995 0.4789 15.2765 -2105.3076 -1803.1313 -505.4895 16.7198 33.9452 28.1109 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1435.1226199 4.148E-9 3.848E-6 13.2873509,-7.4323196,-5.8550313,3.4128343,-8.4252301,3.568416 C01 [X(C17H20Cl1N3O2)] 1.0332326 -0.9749366 -2.364035 0.000000643 -0.000004445 0.000005951 -0.000000371 0.000003995 -0.000003348 0.000001465 0.000000210 -0.000006964 -0.000004661 0.000003366 -0.000001100 0.000004464 -0.000006868 0.000001279 -0.000000837 -0.000003210 0.000004287 -0.000001046 0.000001085 0.000000072 0.000003443 0.000006577 0.000002231 0.000004912 -0.000000357 -0.000006222 -0.000007069 0.000002676 0.000001957 0.000001756 0.000004464 -0.000004097 -0.000001731 0.000008489 -0.000003813 0.000007148 -0.000007468 -0.000004209 -0.000000373 -0.000001581 -0.000002678 0.000002206 0.000002037 0.000000556 0.000000783 0.000002158 0.000005239 -0.000005845 0.000001507 0.000003198 -0.000005327 -0.000002830 0.000013717 0.000000374 -0.000002259 -0.000001938 0.000005653 -0.000000996 0.000001355 -0.000001509 -0.000006488 -0.000000190 -0.000001786 -0.000002658 -0.000002289 -0.000006442 -0.000006922 0.000011049 -0.000000358 0.000002860 -0.000000186 -0.000000708 0.000004961 -0.000002985 0.000000904 0.000002830 -0.000004073 0.000001470 0.000005663 -0.000003868 -0.000001096 0.000006842 -0.000002214 -0.000001325 0.000005526 -0.000000129 -0.000001510 0.000005925 -0.000000716 -0.000001470 0.000002979 0.000000845 0.000002099 -0.000000216 -0.000003507 0.000002552 -0.000000620 -0.000004161 0.000003166 0.000000971 -0.000004164 -0.000001901 -0.000002602 0.000002445 -0.000001342 -0.000000434 0.000002555 0.000000371 -0.000004329 0.000001244 0.000001434 0.000001321 -0.000000923 -0.000000752 0.000000549 0.000000611 0.000000683 0.000000087 0.000000812 0.000002152 -0.000008123 0.000000568 0.000000932 -0.000006324 0.000000829 -0.000001151 -0.000008350 0.000002970 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0658,-1.2704,-2.1667;-3.38,1.6698,.9684;.4772,-.2829,1.5962;.2348,-.4523,-.6591;4.5249,.1244,-.407;4.4928,.7832,.7818;-4.2943,.5646,.7304;-3.4547,-.3978,-.0826;-2.0025,1.2593,.7813;-2.1163,-.0156,-.0213;-5.4986,1.116,-.0249;-4.7041,-.0548,2.0725;-1.1488,-.7827,-.6733;-3.8665,-1.5112,-.8036;-1.2512,2.4032,.1166;-1.5562,-1.8994,-1.4147;-2.901,-2.2561,-1.4847;.9784,-.2628,.4698;2.4181,.0067,.2887;3.2372,.714,1.2146;3.3055,-.3456,-.7262;2.8432,1.3503,2.506;5.777,-.0498,-1.1311;-1.5552,1.0431,1.7577;-6.2205,.3205,-.2281;-5.1851,1.5572,-.9739;-5.9946,1.8849,.5738;-5.2314,.6862,2.6797;-3.822,-.3951,2.621;-5.3644,-.9123,1.9144;-4.9129,-1.792,-.846;-.1861,2.1803,.0348;-1.6508,2.5939,-.8831;-1.3629,3.309,.7183;-.8061,-2.4907,-1.9286;-3.1931,-3.1246,-2.0645;.709,-.5036,-1.5498;1.9751,2.0005,2.3748;2.5705,.5941,3.2459;3.6752,1.9412,2.8941;5.6564,.26,-2.1696;6.5211,.5787,-.6474;6.0966,-1.0932,-1.0924; Gaussian 16 GINC-DEPAZ05 APULGAR Optimization furametpyr/ CONF14 octanol EM64L-G16RevC.01 123 C1[X(C17H20ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.0658,-1.2704,-2.1667;-3.38,1.6698,.9684;.4772,-.2829,1.5962;.2348,-.4523,-.6591;4.5249,.1244,-.407;4.4928,.7832,.7818;-4.2943,.5646,.7304;-3.4547,-.3978,-.0826;-2.0025,1.2593,.7813;-2.1163,-.0156,-.0213;-5.4986,1.116,-.0249;-4.7041,-.0548,2.0725;-1.1488,-.7827,-.6733;-3.8665,-1.5112,-.8036;-1.2512,2.4032,.1166;-1.5562,-1.8994,-1.4147;-2.901,-2.2561,-1.4847;.9784,-.2628,.4698;2.4181,.0067,.2887;3.2372,.714,1.2146;3.3055,-.3456,-.7262;2.8432,1.3503,2.506;5.777,-.0498,-1.1311;-1.5552,1.0431,1.7577;-6.2205,.3205,-.2281;-5.1851,1.5572,-.9739;-5.9946,1.8849,.5738;-5.2314,.6862,2.6797;-3.822,-.3951,2.621;-5.3644,-.9123,1.9144;-4.9129,-1.792,-.846;-.1861,2.1803,.0348;-1.6508,2.5939,-.8831;-1.3629,3.309,.7183;-.8061,-2.4907,-1.9286;-3.1931,-3.1246,-2.0645;.709,-.5036,-1.5498;1.9751,2.0005,2.3748;2.5705,.5941,3.2459;3.6752,1.9412,2.8941;5.6564,.26,-2.1696;6.5211,.5787,-.6474;6.0966,-1.0932,-1.0924; Optimization furametpyr/ CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/furametpyr/octanol/CONF14/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 7 9 18 13 18 37 6 21 23 20 8 11 12 10 14 10 15 24 13 25 26 27 28 29 30 16 17 31 32 33 34 17 35 36 19 20 21 22 38 39 40 41 42 43 1.7286 1.4541 1.4495 1.2331 1.4225 1.365 1.0104 1.3596 1.3453 1.4568 1.3299 1.5139 1.5247 1.5339 1.3933 1.3889 1.5108 1.5214 1.0955 1.3963 1.0932 1.0925 1.0934 1.0936 1.0931 1.0937 1.4009 1.3968 1.0843 1.0913 1.0934 1.0931 1.3931 1.0847 1.0843 1.4758 1.4242 1.3934 1.4926 1.0925 1.0925 1.0918 1.0904 1.0875 1.0919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 13 13 18 6 6 21 5 2 2 2 8 8 11 7 7 10 2 2 2 10 10 15 8 8 9 7 7 7 25 25 26 7 7 7 28 28 29 4 4 10 8 8 17 9 9 9 32 32 33 13 13 17 14 14 16 3 3 4 18 18 20 6 6 19 1 1 5 20 20 20 38 38 39 5 5 5 41 41 42 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 18 37 37 21 23 23 20 8 11 12 11 12 12 10 14 14 10 15 24 15 24 24 9 13 13 25 26 27 26 27 27 28 29 30 29 30 30 10 16 16 17 31 31 32 33 34 33 34 34 17 35 35 16 36 36 4 19 19 20 21 21 19 22 22 5 19 19 38 39 40 39 40 40 41 42 43 42 43 43 111.1721 124.7731 115.8428 118.7131 110.813 120.8536 128.2719 106.3563 102.8468 107.6286 109.3747 113.6978 111.1816 111.6189 109.5574 128.6038 121.8387 103.648 108.2189 109.1998 116.0776 109.7418 109.6419 109.1016 119.6322 131.2557 110.5143 110.4651 109.9616 108.7754 108.2971 108.7728 109.9401 110.439 110.5759 108.7461 108.6856 108.4018 122.7984 118.2479 118.9126 118.4076 120.9324 120.6575 111.1679 110.4984 109.3988 108.8847 108.0773 108.7477 120.7619 118.9578 120.2779 120.4099 120.1145 119.4724 122.1265 120.769 117.0846 124.8845 131.6394 103.4635 110.933 120.5701 128.4891 120.6832 130.8417 108.4312 111.0719 110.9051 109.6977 107.1599 109.0298 108.9073 110.1415 107.3319 110.3736 109.5768 109.7349 109.6456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 9 9 9 7 7 7 18 18 37 37 13 13 37 37 21 23 6 6 23 23 6 6 6 21 21 21 5 5 2 2 11 11 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 14 14 7 7 10 10 2 2 15 15 24 24 2 2 2 10 10 10 24 24 24 8 8 9 9 4 4 10 10 8 8 31 31 13 13 35 35 3 3 4 4 18 18 21 21 18 18 20 20 6 6 6 19 19 19 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 7 7 7 9 9 9 13 13 13 13 18 18 18 18 6 6 21 21 21 21 23 23 23 23 23 23 20 20 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 8 11 12 10 15 24 10 16 10 16 3 19 3 19 20 20 1 19 1 19 41 42 43 41 42 43 19 22 10 14 10 14 10 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 13 9 13 17 31 17 31 8 13 8 13 8 13 32 33 34 32 33 34 32 33 34 4 16 4 16 17 35 17 35 16 36 16 36 14 36 14 36 20 21 20 21 6 22 6 22 1 5 1 5 38 39 40 38 39 40 -19.5613 -139.8935 98.671 18.1687 141.959 -98.7435 55.2206 -127.1359 -134.3259 43.3176 -4.6797 176.9325 -174.8809 6.7313 0.4628 -176.9119 -178.0232 -0.181 -0.8941 176.9481 -129.8009 -10.5699 108.8753 53.3253 172.5563 -67.9985 -0.5643 -179.6274 13.2617 -166.8749 129.3225 -50.8141 -103.6931 76.1702 -179.9222 59.6508 -60.4153 66.8578 -53.5691 -173.6352 -59.8981 179.675 59.6088 62.0335 -57.9692 -177.9522 174.9282 54.9256 -65.0574 -56.9583 -176.9609 63.0561 -2.681 178.3669 177.4446 -1.5074 179.9338 0.5158 -0.2177 -179.6357 -9.0791 169.7092 -127.5708 51.2176 107.4524 -73.7592 174.8447 -64.1368 55.561 -69.2011 51.8173 171.5151 55.8267 176.8451 -63.4571 179.7615 2.1329 1.0787 -176.5499 -178.8284 1.7306 -1.0913 179.4678 1.2843 -179.3686 -179.2961 0.0511 -0.6354 -179.9867 178.7981 -0.5532 -23.8622 154.626 154.5487 -26.963 179.2906 -1.74 0.4523 179.4216 -1.3334 -178.8802 177.3915 -0.1553 128.2385 -112.7074 7.6356 -50.6435 68.4106 -171.2463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00132 0.00168 0.00240 0.00268 0.00282 0.00369 0.00617 0.00666 0.00712 0.00788 0.01087 0.01312 0.01570 0.01612 0.01758 0.01887 0.02054 0.02241 0.02338 0.02492 0.02906 0.03320 0.04004 0.04180 0.04315 0.04365 0.04413 0.04427 0.04440 0.04513 0.04570 0.04581 0.05491 0.05500 0.05627 0.05642 0.05924 0.05970 0.06186 0.07353 0.08229 0.10411 0.10950 0.11813 0.12092 0.12144 0.12201 0.12352 0.12417 0.12525 0.12826 0.13105 0.13766 0.14058 0.14386 0.14590 0.14626 0.14976 0.15524 0.15743 0.15905 0.16790 0.17880 0.18003 0.18380 0.18448 0.19014 0.19154 0.19424 0.20331 0.20403 0.20748 0.21843 0.22969 0.23209 0.23749 0.24500 0.26403 0.26564 0.26747 0.27791 0.28490 0.30223 0.31016 0.31533 0.31955 0.32449 0.33253 0.33271 0.33339 0.33350 0.33435 0.33454 0.33575 0.33620 0.33733 0.33805 0.34093 0.34177 0.34296 0.34396 0.34499 0.35030 0.35226 0.35329 0.35721 0.35786 0.36081 0.36485 0.40666 0.41386 0.41896 0.43075 0.44465 0.45512 0.45937 0.46338 0.48523 0.49425 0.54051 0.55109 0.74912 Angle between quadratic step and forces= 76.74 degrees. 1 2 0.00010012 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.26649 2.74778 2.73916 2.33016 2.68821 2.57949 1.90930 2.56925 2.54225 2.75303 2.51321 2.86091 2.88136 2.89860 2.63287 2.62467 2.85497 2.87510 2.07023 2.63870 2.06594 2.06453 2.06631 2.06656 2.06562 2.06676 2.64737 2.63955 2.04898 2.06232 2.06616 2.06574 2.63262 2.04970 2.04904 2.78894 2.69141 2.63306 2.82061 2.06458 2.06461 2.06324 2.06062 2.05513 2.06338 1.94032 2.17770 2.02184 2.07194 1.93405 2.10929 2.23877 1.85627 1.79502 1.87847 1.90895 1.98440 1.94049 1.94812 1.91214 2.24456 2.12649 1.80900 1.88878 1.90590 2.02594 1.91536 1.91361 1.90418 2.08798 2.29084 1.92884 1.92798 1.91919 1.89849 1.89014 1.89844 1.91882 1.92752 1.92991 1.89798 1.89692 1.89197 2.14324 2.06382 2.07542 2.06660 2.11067 2.10587 1.94025 1.92856 1.90937 1.90040 1.88630 1.89801 2.10769 2.07621 2.09925 2.10155 2.09639 2.08519 2.13151 2.10782 2.04351 2.17965 2.29754 1.80578 1.93615 2.10434 2.24256 2.10632 2.28362 1.89248 1.93857 1.93566 1.91459 1.87029 1.90293 1.90079 1.92233 1.87329 1.92638 1.91248 1.91524 1.91368 -0.34141 -2.44160 1.72213 0.31710 2.47765 -1.72340 0.96378 -2.21894 -2.34443 0.75604 -0.08168 3.08805 -3.05225 0.11748 0.00808 -3.08770 -3.10709 -0.00316 -0.01560 3.08833 -2.26545 -0.18448 1.90023 0.93070 3.01167 -1.18680 -0.00985 -3.13509 0.23146 -2.91252 2.25710 -0.88687 -1.80979 1.32942 -3.14024 1.04110 -1.05445 1.16689 -0.93496 -3.03051 -1.04542 3.13592 1.04037 1.08269 -1.01175 -3.10585 3.05307 0.95863 -1.13547 -0.99411 -3.08855 1.10054 -0.04679 3.11309 3.09699 -0.02631 3.14044 0.00900 -0.00380 -3.13524 -0.15846 2.96199 -2.22653 0.89392 1.87540 -1.28734 3.05162 -1.11940 0.96972 -1.20779 0.90438 2.99350 0.97436 3.08653 -1.10753 3.13743 0.03723 0.01883 -3.08138 -3.12115 0.03020 -0.01905 3.13230 0.02241 -3.13057 -3.12931 0.00089 -0.01109 -3.14136 3.12062 -0.00965 -0.41647 2.69873 2.69738 -0.47059 3.12921 -0.03037 0.00789 3.13150 -0.02327 -3.12205 3.09607 -0.00271 2.23818 -1.96712 0.13327 -0.88390 1.19399 -2.98881 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00004 -0.00006 -0.00000 -0.00002 0.00005 0.00005 0.00000 -0.00000 -0.00025 -0.00024 -0.00023 -0.00023 -0.00022 -0.00021 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 0.00004 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00003 0.00005 0.00004 0.00013 0.00014 -0.00011 -0.00009 -0.00011 -0.00009 0.00013 0.00015 -0.00000 -0.00003 -0.00000 0.00000 0.00003 0.00004 -0.00007 -0.00009 -0.00005 -0.00011 -0.00012 -0.00009 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00006 0.00005 0.00005 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00006 0.00006 0.00007 0.00006 0.00006 0.00007 0.00007 0.00006 0.00008 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00005 -0.00003 0.00008 0.00006 0.00007 0.00008 0.00006 0.00007 0.00010 0.00008 0.00008 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00002 0.00002 -0.00004 -0.00004 -0.00006 -0.00000 -0.00002 0.00005 0.00005 0.00000 -0.00000 -0.00025 -0.00024 -0.00023 -0.00023 -0.00022 -0.00021 3.26648 2.74779 2.73917 2.33014 2.68820 2.57951 1.90930 2.56925 2.54226 2.75300 2.51321 2.86091 2.88136 2.89859 2.63286 2.62469 2.85496 2.87510 2.07024 2.63872 2.06594 2.06453 2.06631 2.06656 2.06562 2.06677 2.64736 2.63954 2.04898 2.06232 2.06616 2.06573 2.63263 2.04970 2.04904 2.78895 2.69142 2.63305 2.82061 2.06458 2.06461 2.06324 2.06063 2.05513 2.06339 1.94032 2.17767 2.02184 2.07193 1.93406 2.10930 2.23876 1.85626 1.79501 1.87847 1.90895 1.98441 1.94049 1.94811 1.91214 2.24456 2.12648 1.80899 1.88877 1.90588 2.02596 1.91535 1.91361 1.90419 2.08799 2.29083 1.92885 1.92799 1.91918 1.89849 1.89014 1.89844 1.91883 1.92753 1.92991 1.89798 1.89692 1.89196 2.14321 2.06385 2.07541 2.06660 2.11066 2.10588 1.94025 1.92855 1.90938 1.90038 1.88631 1.89801 2.10769 2.07622 2.09924 2.10155 2.09640 2.08518 2.13151 2.10783 2.04350 2.17965 2.29754 1.80578 1.93615 2.10436 2.24254 2.10632 2.28362 1.89248 1.93857 1.93566 1.91459 1.87030 1.90291 1.90080 1.92234 1.87331 1.92639 1.91245 1.91521 1.91369 -0.34142 -2.44161 1.72213 0.31713 2.47770 -1.72336 0.96391 -2.21880 -2.34454 0.75594 -0.08178 3.08796 -3.05212 0.11763 0.00808 -3.08773 -3.10709 -0.00316 -0.01557 3.08836 -2.26552 -0.18457 1.90018 0.93059 3.01155 -1.18689 -0.00985 -3.13507 0.23145 -2.91251 2.25708 -0.88688 -1.80980 1.32942 -3.14018 1.04115 -1.05440 1.16696 -0.93490 -3.03045 -1.04536 3.13597 1.04042 1.08275 -1.01170 -3.10578 3.05314 0.95869 -1.13540 -0.99404 -3.08849 1.10061 -0.04677 3.11310 3.09701 -0.02631 3.14043 0.00899 -0.00380 -3.13524 -0.15849 2.96197 -2.22656 0.89390 1.87535 -1.28737 3.05170 -1.11934 0.96979 -1.20771 0.90444 2.99357 0.97446 3.08661 -1.10745 3.13744 0.03723 0.01882 -3.08140 -3.12116 0.03019 -0.01905 3.13230 0.02241 -3.13058 -3.12930 0.00089 -0.01109 -3.14136 3.12062 -0.00965 -0.41644 2.69871 2.69740 -0.47063 3.12917 -0.03043 0.00789 3.13148 -0.02322 -3.12200 3.09607 -0.00271 2.23793 -1.96736 0.13304 -0.88413 1.19377 -2.98902 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000634 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.848866e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 2 3 4 4 4 5 5 5 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 7 9 18 13 18 37 6 21 23 20 8 11 12 10 14 10 15 24 13 25 26 27 28 29 30 16 17 31 32 33 34 17 35 36 19 20 21 22 38 39 40 41 42 43 1.7286 1.4541 1.4495 1.2331 1.4225 1.365 1.0104 1.3596 1.3453 1.4568 1.3299 1.5139 1.5247 1.5339 1.3933 1.3889 1.5108 1.5214 1.0955 1.3963 1.0932 1.0925 1.0934 1.0936 1.0931 1.0937 1.4009 1.3968 1.0843 1.0913 1.0934 1.0931 1.3931 1.0847 1.0843 1.4758 1.4242 1.3934 1.4926 1.0925 1.0925 1.0918 1.0904 1.0875 1.0919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 7 13 13 18 6 6 21 5 2 2 2 8 8 11 7 7 10 2 2 2 10 10 15 8 8 9 7 7 7 25 25 26 7 7 7 28 28 29 4 4 10 8 8 17 9 9 9 32 32 33 13 13 17 14 14 16 3 3 4 18 18 20 6 6 19 1 1 5 20 20 20 38 38 39 5 5 5 41 41 42 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 9 18 37 37 21 23 23 20 8 11 12 11 12 12 10 14 14 10 15 24 15 24 24 9 13 13 25 26 27 26 27 27 28 29 30 29 30 30 10 16 16 17 31 31 32 33 34 33 34 34 17 35 35 16 36 36 4 19 19 20 21 21 19 22 22 5 19 19 38 39 40 39 40 40 41 42 43 42 43 43 111.1721 124.7731 115.8428 118.7131 110.813 120.8536 128.2719 106.3563 102.8468 107.6286 109.3747 113.6978 111.1816 111.6189 109.5574 128.6038 121.8387 103.648 108.2189 109.1998 116.0776 109.7418 109.6419 109.1016 119.6322 131.2557 110.5143 110.4651 109.9616 108.7754 108.2971 108.7728 109.9401 110.439 110.5759 108.7461 108.6856 108.4018 122.7984 118.2479 118.9126 118.4076 120.9324 120.6575 111.1679 110.4984 109.3988 108.8847 108.0773 108.7477 120.7619 118.9578 120.2779 120.4099 120.1145 119.4724 122.1265 120.769 117.0846 124.8845 131.6394 103.4635 110.933 120.5701 128.4891 120.6832 130.8417 108.4312 111.0719 110.9051 109.6977 107.1599 109.0298 108.9073 110.1415 107.3319 110.3736 109.5768 109.7349 109.6456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 9 9 9 7 7 7 18 18 37 37 13 13 37 37 21 23 6 6 23 23 6 6 6 21 21 21 5 5 2 2 11 11 12 12 2 2 2 8 8 8 12 12 12 2 2 2 8 8 8 11 11 11 7 7 14 14 7 7 10 10 2 2 15 15 24 24 2 2 2 10 10 10 24 24 24 8 8 9 9 4 4 10 10 8 8 31 31 13 13 35 35 3 3 4 4 18 18 21 21 18 18 20 20 6 6 6 19 19 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 7 7 7 9 9 9 13 13 13 13 18 18 18 18 6 6 21 21 21 21 23 23 23 23 23 23 20 20 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 8 11 12 10 15 24 10 16 10 16 3 19 3 19 20 20 1 19 1 19 41 42 43 41 42 43 19 22 10 14 10 14 10 14 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 9 13 9 13 17 31 17 31 8 13 8 13 8 13 32 33 34 32 33 34 32 33 34 4 16 4 16 17 35 17 35 16 36 16 36 14 36 14 36 20 21 20 21 6 22 6 22 1 5 1 5 38 39 40 38 39 -19.5613 -139.8935 98.671 18.1687 141.959 -98.7435 55.2206 -127.1359 -134.3259 43.3176 -4.6797 176.9325 -174.8809 6.7313 0.4628 -176.9119 -178.0232 -0.181 -0.8941 176.9481 -129.8009 -10.5699 108.8753 53.3253 172.5563 -67.9985 -0.5643 -179.6274 13.2617 -166.8749 129.3225 -50.8141 -103.6931 76.1702 -179.9222 59.6508 -60.4153 66.8578 -53.5691 -173.6352 -59.8981 179.675 59.6088 62.0335 -57.9692 -177.9522 174.9282 54.9256 -65.0574 -56.9583 -176.9609 63.0561 -2.681 178.3669 177.4446 -1.5074 179.9338 0.5158 -0.2177 -179.6357 -9.0791 169.7092 -127.5708 51.2176 107.4524 -73.7592 174.8447 -64.1368 55.561 -69.2011 51.8173 171.5151 55.8267 176.8451 -63.4571 179.7615 2.1329 1.0787 -176.5499 -178.8284 1.7306 -1.0913 179.4678 1.2843 -179.3686 -179.2961 0.0511 -0.6354 -179.9867 178.7981 -0.5532 -23.8622 154.626 154.5487 -26.963 179.2906 -1.74 0.4523 179.4216 -1.3334 -178.8802 177.3915 -0.1553 128.2385 -112.7074 7.6356 -50.6435 68.4106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 657 A 634 A 634 1005 657 88 88 2096.7759005197 43 43 43 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 -0.0487201180 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.747350 0.000000 4.672835 4.368657 0.000000 3.310082 4.496514 2.274614 0.000000 2.677878 8.171140 4.534626 4.336046 0.000000 3.866229 7.924764 4.233791 4.661930 1.359587 0.000000 8.119830 1.454063 4.922948 4.845386 8.903193 8.790032 0.000000 6.900898 2.320603 4.276884 3.734719 8.003323 8.081211 1.513930 0.000000 6.385708 1.449499 3.031692 3.163797 6.731054 6.512728 2.395371 2.366699 0.000000 5.747318 2.327433 3.068265 2.474942 6.653933 6.705541 2.375987 1.393255 1.510783 0.000000 9.145020 2.404584 6.347870 5.977786 10.079732 10.029497 1.524748 2.544084 3.590761 3.566569 0.000000 8.934210 2.438620 5.208187 5.657975 9.558018 9.324818 1.533871 2.514531 3.269999 3.328989 2.530012 0.000000 4.497831 3.699786 2.836214 1.422539 5.751905 6.032992 3.698675 2.411372 2.648475 1.396341 4.790300 4.550806 0.000000 7.069158 3.673642 5.112283 4.238282 8.558551 8.812294 2.616293 1.388918 3.696228 2.431442 3.189433 3.330808 2.816721 0.000000 6.111106 2.407238 3.520217 3.311175 6.231485 6.005112 3.608002 3.569417 1.521437 2.572562 4.440402 4.667947 3.283992 4.796791 0.000000 4.724802 4.663097 3.976574 2.423350 6.487755 6.972202 4.262618 2.762937 3.872808 2.409126 5.154308 5.047021 1.400928 2.421111 4.577128 0.000000 6.086029 4.654063 4.979758 3.710656 7.872304 8.309271 3.847648 2.392908 4.277890 2.788776 4.499997 4.555274 2.428958 1.396790 5.195731 1.393124 0.000000 3.510474 4.793660 1.233067 1.365010 3.673746 3.680024 5.343627 4.469482 3.361463 3.143213 6.640622 5.907908 2.470176 5.162685 3.493373 3.557225 4.779488 0.000000 2.842445 6.070066 2.358077 2.424012 2.221839 2.269499 6.750051 5.898466 4.620949 4.545088 8.000225 7.342483 3.777711 6.556949 4.386006 4.725428 6.046370 1.475845 0.000000 3.924343 6.690340 2.959208 3.726285 2.153044 1.329936 7.548526 6.906554 5.285720 5.542547 8.832437 8.024429 5.004059 7.712776 4.919824 6.059639 7.333858 2.571161 1.424233 0.000000 1.728554 7.185278 3.660096 3.073237 1.345302 2.226682 7.791449 6.790969 5.746487 5.477367 8.952084 8.489437 4.475919 7.266489 5.387910 5.150135 6.538048 2.617675 1.393353 2.212224 0.000000 5.362080 6.418225 3.015423 4.480036 3.580079 2.452707 7.396877 7.029941 5.144213 5.731451 8.720411 7.689201 5.531089 8.010058 4.856120 6.729517 7.869412 3.197734 2.627237 1.492603 3.679220 0.000000 3.148512 9.550675 5.964946 5.576824 1.456839 2.449988 10.260350 9.297637 8.117360 7.971070 11.389600 10.959822 6.979479 9.759142 7.547883 7.568174 8.961113 5.063079 3.647100 3.540699 2.521925 4.878164 0.000000 6.488991 2.084623 2.432096 3.358780 6.519056 6.131760 2.964338 3.011854 1.095520 2.144936 4.328245 3.349684 3.067364 4.292674 2.153014 4.326957 4.817647 3.127845 4.361118 4.834255 5.632415 4.472101 7.956204 0.000000 9.618921 3.364638 6.967868 6.515636 10.748681 10.770749 2.165262 2.861186 4.437541 4.123065 1.093246 2.780811 5.209379 3.037681 5.399050 5.300131 4.385982 7.256125 8.659717 9.575136 9.562165 9.522879 12.037124 5.121586 0.000000 8.803091 2.653955 6.484796 5.788948 9.831491 9.866273 2.164083 2.758687 3.646695 3.577447 1.092500 3.479963 4.675178 3.344059 4.168925 5.030981 4.474283 6.586726 7.861703 8.742670 8.704637 8.752414 11.080359 4.571868 1.776959 0.000000 9.977835 2.653005 6.901410 6.766699 10.710859 10.547222 2.158430 3.477429 4.046209 4.359723 1.093442 2.770199 5.670440 4.237880 4.793468 6.162347 5.563808 7.297041 8.624565 9.327790 9.651757 9.062325 12.050784 4.671079 1.772394 1.777088 0.000000 9.806129 2.706309 5.890833 6.505670 10.248434 9.908220 2.166284 3.458605 3.789265 4.182334 2.751532 1.093577 5.483496 4.338765 5.035818 6.079227 5.606298 6.659343 8.043281 8.594462 9.248959 8.103718 11.672633 3.806870 3.093124 3.756258 2.540526 0.000000 8.433926 2.681527 4.421134 5.217350 8.894434 8.596978 2.172227 2.728470 3.071202 3.167885 3.477832 1.093077 4.260216 3.602183 4.550992 4.866662 4.600985 5.262121 6.673886 7.282902 7.874486 6.890878 10.312125 2.819982 3.792413 4.311930 3.756305 1.777371 0.000000 9.372969 3.391202 5.884045 6.179488 10.210930 10.065921 2.174411 2.810623 4.159586 3.886019 2.809416 1.093684 4.948232 3.160692 5.580561 5.153669 4.407775 6.537623 8.003456 8.781911 9.080789 8.534241 11.582357 4.284654 2.615932 3.804297 3.165221 1.777192 1.773624 0.000000 8.104102 4.198364 6.106998 5.322504 9.640471 9.886867 2.901919 2.157069 4.519867 3.414188 3.077937 3.402785 3.900974 1.084272 5.651053 3.406285 2.161289 6.227190 7.633294 8.772144 8.345571 9.014817 10.834754 5.108013 2.560089 3.362635 4.087220 4.321300 3.893846 2.932212 0.000000 5.227610 3.366482 2.990864 2.754779 5.158999 4.939843 4.469026 4.164661 2.169083 2.924194 5.418437 5.436989 3.194890 5.279728 1.091334 4.541088 5.418619 2.741124 3.401561 3.906452 4.376017 3.996520 6.472308 2.477147 6.319955 5.137660 5.840990 5.889295 5.151852 6.317612 6.236815 0.000000 6.231040 2.696684 4.353294 3.589509 6.668144 6.617729 3.702707 3.584050 2.162235 2.787279 4.210323 5.007426 3.420159 4.665610 1.093364 4.525574 5.044593 4.111379 4.962091 5.641449 5.764459 5.764367 7.888112 3.063999 5.145834 3.684341 4.636210 5.399470 5.091912 5.823286 5.466184 1.777320 0.000000 6.993400 2.611120 4.130249 4.312463 6.787869 6.377608 4.015630 4.331003 2.148145 3.488235 4.739786 4.930822 4.327206 5.640811 1.093141 5.631544 6.179803 4.278036 5.038477 5.304838 6.102158 4.972315 8.104370 2.500367 5.781229 4.532222 4.847846 5.068709 4.836133 5.938179 6.408582 1.768143 1.777268 0.000000 4.066569 5.685741 4.352625 2.617284 6.129704 6.792875 5.345383 3.847555 4.778847 3.388327 6.217132 6.094040 2.147202 3.404637 5.322735 1.084654 2.154299 3.728291 4.642052 6.041322 4.790816 6.909103 7.066178 5.161219 6.333285 6.039250 7.233889 7.135371 5.846995 6.167603 4.304276 5.104607 5.259236 6.399446 0.000000 6.528563 5.676274 5.911595 4.568035 8.536453 9.079979 4.757555 3.381131 5.360474 3.872982 5.240083 5.368563 3.405768 2.155578 6.251798 2.145442 1.084304 5.658092 6.843109 8.175311 7.193417 8.794906 9.528305 5.887454 4.940270 5.203529 6.316999 6.417538 5.458972 5.043923 2.493697 6.449092 6.039524 7.244661 2.473511 0.000000 2.554019 5.271107 3.162234 1.010358 4.032563 4.627062 5.601212 4.415966 3.986700 3.249147 6.594165 6.528735 2.073033 4.744223 3.881861 2.664132 4.013494 2.051641 2.561540 3.939029 2.728531 4.943779 5.105487 4.296343 7.102363 6.270435 7.426507 7.388724 6.159398 7.003893 5.810479 3.242659 3.950579 4.896211 2.527371 4.728763 0.000000 5.702106 5.546533 2.839745 4.271956 4.214282 3.218454 6.638657 6.424480 4.348529 5.152284 7.899199 6.994864 5.176472 7.520566 3.958620 6.483800 7.536031 3.121736 2.919514 2.143383 4.109765 1.092528 5.563268 3.709499 8.761568 7.916948 8.171506 7.331759 6.277455 7.909799 8.497181 3.190404 4.910470 3.949505 6.813625 8.525539 4.824525 0.000000 5.746182 6.461634 2.805842 4.669042 4.169482 3.130953 7.311287 6.954613 5.237275 5.745716 8.722483 7.397204 5.575748 7.890887 5.260360 6.705869 7.774353 3.313032 3.018875 2.141328 4.147394 1.092547 5.463972 4.408835 9.456502 8.881638 9.064676 7.823018 6.498737 8.185667 8.856615 4.519563 6.234374 5.406671 6.906028 8.674595 5.260161 1.758300 0.000000 6.024723 7.318288 4.105881 5.494560 3.862652 2.543813 8.371977 8.072636 6.096291 6.772772 9.662317 8.652880 6.589105 9.081248 5.674293 7.789920 8.946397 4.243514 3.480022 2.125677 4.297930 1.091818 4.958209 5.427228 10.502339 9.675378 9.944477 8.997178 7.857554 9.529771 10.083704 4.810649 6.561939 5.655796 7.936093 9.870316 5.875645 1.778640 1.777299 0.000000 3.008902 9.669069 6.426540 5.672999 2.098916 3.215413 10.369198 9.370261 8.268322 8.068889 11.391557 11.199806 7.045329 9.782110 7.585246 7.566667 8.945953 5.396611 4.073595 4.184706 2.824416 5.564600 1.090433 8.248919 12.034682 10.984083 12.079459 11.926576 10.640531 11.811551 10.847768 6.533085 7.777964 8.179709 7.027660 9.475261 5.044217 6.101915 6.242030 5.691461 0.000000 4.203213 10.091244 6.504256 6.370335 2.061328 2.489707 10.902888 10.039470 8.669278 8.680512 12.047861 11.567457 7.789832 10.596965 8.020125 8.483683 9.874959 5.716469 4.247163 3.777539 3.346816 4.905813 1.087529 8.439638 12.751125 11.751560 12.642858 12.214931 10.890937 12.249602 11.678957 6.929420 8.419989 8.454479 8.046776 10.492337 5.980518 5.641086 5.546711 4.743191 1.779457 0.000000 3.220478 10.083941 6.281898 5.912613 2.102902 3.099252 10.679032 9.629705 8.639406 8.352273 11.851957 11.302655 7.264089 9.976053 8.226592 7.701874 9.080948 5.415294 4.080218 4.094404 2.912630 5.431710 1.091895 8.440165 12.428008 11.589393 12.563534 12.071411 10.613949 11.850247 11.034442 7.173379 8.582502 8.848845 7.092174 9.558765 5.439024 6.211191 5.839599 5.564350 1.784759 1.781407 0.000000 C17H20ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3318,2.192,.3683;-3.4383,-1.5578,.7238;.4,-1.0428,-1.2979;.3595,.7631,.0845;4.5946,-.1621,.183;4.4416,-1.4798,-.1148;-4.2988,-.5702,.0925;-3.3663,.6039,-.117;-2.0393,-1.2596,.4892;-2.049,.1936,.0761;-5.4469,-.2773,1.0521;-4.8073,-1.1199,-1.2462;-1.0083,1.1078,-.0997;-3.684,1.9137,-.4526;-1.2637,-1.5898,1.7557;-1.3198,2.4345,-.4241;-2.6435,2.835,-.5923;.9967,-.2619,-.5531;2.4391,-.4259,-.2868;3.1553,-1.6511,-.406;3.4204,.4881,.0912;2.6336,-3,-.775;5.9092,.3875,.4866;-1.6732,-1.8771,-.3384;-6.127,.4624,.6214;-5.0638,.1072,2.0001;-6.0134,-1.1921,1.2466;-5.405,-2.0199,-1.077;-3.9676,-1.3733,-1.8985;-5.4283,-.3775,-1.7555;-4.715,2.2185,-.5937;-.1899,-1.4687,1.6031;-1.5795,-.942,2.578;-1.4514,-2.6297,2.0357;-.5123,3.1473,-.5523;-2.8608,3.8672,-.8435;.9107,1.4188,.6203;1.7633,-3.2637,-.1694;2.3177,-3.0232,-1.8206;3.4127,-3.7499,-.624;5.8713,.9618,1.4128;6.5914,-.451,.6054;6.2517,1.0267,-.3298; 0.5180306 0.1290965 0.1112668 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= 634 RedAO= T EigKep= 1.37D-06 NBF= 634 NBsUse= 630 1.00D-06 EigRej= 6.72D-07 NBFU= 630 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= 652 652 652 652 652 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1435.12261994697 -1435.12261995 1 1.429857987710e+03 -7.557684461077e+03 2.595976918892e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245846445 LenY= 4245414139 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13326 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.77D-14 1.00D-09 XBig12= 2.89D+02 7.74D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.77D-14 1.00D-09 XBig12= 5.83D+01 1.65D+00. 129 vectors produced by pass 2 Test12= 4.77D-14 1.00D-09 XBig12= 4.36D-01 6.45D-02. 129 vectors produced by pass 3 Test12= 4.77D-14 1.00D-09 XBig12= 1.86D-03 3.68D-03. 129 vectors produced by pass 4 Test12= 4.77D-14 1.00D-09 XBig12= 4.70D-06 2.12D-04. 112 vectors produced by pass 5 Test12= 4.77D-14 1.00D-09 XBig12= 8.39D-09 6.80D-06. 45 vectors produced by pass 6 Test12= 4.77D-14 1.00D-09 XBig12= 1.09D-11 2.88D-07. 3 vectors produced by pass 7 Test12= 4.77D-14 1.00D-09 XBig12= 1.69D-14 1.55D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 805 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.383 -6.271 356.168 16.078 3.873 227.599 413.362 -4.596 399.636 19.525 9.051 259.804 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT115159.900S 2021-12-23T01:27:29.000 -101.59043 -19.12057 -19.10305 -14.41239 -14.35544 -14.34455 -10.29589 -10.28362 -10.23221 -10.22659 -10.22334 -10.21784 -10.21261 -10.19594 -10.18478 -10.18142 -10.18001 -10.17944 -10.17775 -10.16465 -10.15537 -10.15469 -10.15368 -9.50492 -7.26973 -7.25955 -7.25934 -1.07603 -1.05515 -1.03599 -0.94875 -0.90919 -0.86566 -0.85947 -0.80492 -0.79365 -0.77573 -0.75224 -0.74620 -0.72303 -0.69986 -0.68872 -0.65409 -0.63330 -0.62417 -0.60771 -0.58587 -0.57384 -0.56620 -0.54234 -0.51617 -0.50235 -0.49888 -0.48894 -0.48112 -0.47550 -0.46410 -0.46055 -0.44673 -0.43917 -0.43351 -0.43157 -0.42228 -0.41725 -0.40430 -0.40118 -0.39886 -0.39662 -0.39270 -0.38759 -0.38572 -0.37955 -0.36911 -0.36848 -0.36400 -0.35995 -0.35366 -0.35152 -0.33658 -0.32438 -0.31286 -0.29997 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2.25736 2.26719 2.28968 2.30859 2.32503 2.33248 2.35045 2.35582 2.37392 2.38807 2.40173 2.41983 2.42757 2.45192 2.45538 2.46583 2.47208 2.48298 2.48559 2.50033 2.51568 2.52121 2.52489 2.53010 2.53634 2.54433 2.54774 2.55971 2.56693 2.57373 2.57793 2.58561 2.59822 2.60627 2.60847 2.61884 2.62654 2.63530 2.63876 2.64846 2.65393 2.65585 2.67341 2.67519 2.68637 2.70352 2.70772 2.71396 2.71755 2.73127 2.73539 2.75368 2.75998 2.77725 2.78438 2.78908 2.80327 2.81458 2.82150 2.84325 2.84844 2.85728 2.86551 2.87732 2.88329 2.89940 2.90402 2.91451 2.92188 2.93424 2.94606 2.98048 2.99611 2.99959 3.00698 3.01232 3.02862 3.04482 3.04944 3.06386 3.07134 3.10207 3.11837 3.13472 3.15982 3.16924 3.17808 3.20186 3.21369 3.22816 3.25459 3.26151 3.32013 3.35107 3.36647 3.36885 3.38238 3.41062 3.42809 3.44931 3.46168 3.49567 3.52155 3.54958 3.59937 3.63550 3.69512 3.71923 3.72036 3.79106 3.79385 3.80329 3.81429 3.82905 3.83618 3.83745 3.85817 3.86125 3.86534 3.86815 3.92783 3.94779 3.98159 4.00061 4.02307 4.02598 4.06035 4.11444 4.14989 4.18710 4.24400 4.25301 4.29591 4.36557 4.37977 4.39667 4.57954 4.85400 4.87301 4.97247 5.09681 5.14314 5.19305 5.31194 5.42613 5.43724 5.73892 5.82419 9.80686 23.57251 23.64706 23.79699 23.84757 23.89241 23.91782 23.93167 23.95447 23.96879 23.98091 23.98490 23.98740 24.00652 24.05322 24.07709 24.10511 24.18960 25.84687 26.28056 26.72615 35.49402 35.57206 35.65127 49.99430 50.04485 215.80788 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.435649 -0.137549 -0.375309 0.077270 0.243202 -0.190832 0.405774 0.501194 -0.006732 0.046800 -0.627046 -0.563168 0.013498 -0.626915 -0.667567 0.058755 -0.474779 -0.412691 0.466739 -0.551455 -0.162162 -0.692340 -0.313186 0.198883 0.156658 0.166690 0.163239 0.165647 0.165394 0.158004 0.151234 0.180835 0.169161 0.168260 0.163266 0.162434 0.265972 0.178121 0.187164 0.167042 0.185776 0.199559 0.199511 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O N N N C C C C C C C C C C C C C C C C C 0.435649 -0.137549 -0.375309 0.343242 0.243202 -0.190832 0.405774 0.501194 0.192151 0.046800 -0.140460 -0.074123 0.013498 -0.475681 -0.149310 0.222021 -0.312345 -0.412691 0.466739 -0.551455 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Gaussian 16 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C17H20ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/furametpyr/octanol/ #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 furametpyr/ CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 657 A 634 A 634 1005 657 88 88 2096.7759005197 43 43 43 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 -0.0487201180 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.747350 0.000000 4.672835 4.368657 0.000000 3.310082 4.496514 2.274614 0.000000 2.677878 8.171140 4.534626 4.336046 0.000000 3.866229 7.924764 4.233791 4.661930 1.359587 0.000000 8.119830 1.454063 4.922948 4.845386 8.903193 8.790032 0.000000 6.900898 2.320603 4.276884 3.734719 8.003323 8.081211 1.513930 0.000000 6.385708 1.449499 3.031692 3.163797 6.731054 6.512728 2.395371 2.366699 0.000000 5.747318 2.327433 3.068265 2.474942 6.653933 6.705541 2.375987 1.393255 1.510783 0.000000 9.145020 2.404584 6.347870 5.977786 10.079732 10.029497 1.524748 2.544084 3.590761 3.566569 0.000000 8.934210 2.438620 5.208187 5.657975 9.558018 9.324818 1.533871 2.514531 3.269999 3.328989 2.530012 0.000000 4.497831 3.699786 2.836214 1.422539 5.751905 6.032992 3.698675 2.411372 2.648475 1.396341 4.790300 4.550806 0.000000 7.069158 3.673642 5.112283 4.238282 8.558551 8.812294 2.616293 1.388918 3.696228 2.431442 3.189433 3.330808 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8.020125 8.483683 9.874959 5.716469 4.247163 3.777539 3.346816 4.905813 1.087529 8.439638 12.751125 11.751560 12.642858 12.214931 10.890937 12.249602 11.678957 6.929420 8.419989 8.454479 8.046776 10.492337 5.980518 5.641086 5.546711 4.743191 1.779457 0.000000 3.220478 10.083941 6.281898 5.912613 2.102902 3.099252 10.679032 9.629705 8.639406 8.352273 11.851957 11.302655 7.264089 9.976053 8.226592 7.701874 9.080948 5.415294 4.080218 4.094404 2.912630 5.431710 1.091895 8.440165 12.428008 11.589393 12.563534 12.071411 10.613949 11.850247 11.034442 7.173379 8.582502 8.848845 7.092174 9.558765 5.439024 6.211191 5.839599 5.564350 1.784759 1.781407 0.000000 C17H20ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3318,2.192,.3683;-3.4383,-1.5578,.7238;.4,-1.0428,-1.2979;.3595,.7631,.0845;4.5946,-.1621,.183;4.4416,-1.4798,-.1148;-4.2988,-.5702,.0925;-3.3663,.6039,-.117;-2.0393,-1.2596,.4892;-2.049,.1936,.0761;-5.4469,-.2773,1.0521;-4.8073,-1.1199,-1.2462;-1.0083,1.1078,-.0997;-3.684,1.9137,-.4526;-1.2637,-1.5898,1.7557;-1.3198,2.4345,-.4241;-2.6435,2.835,-.5923;.9967,-.2619,-.5531;2.4391,-.4259,-.2868;3.1553,-1.6511,-.406;3.4204,.4881,.0912;2.6336,-3,-.775;5.9092,.3875,.4866;-1.6732,-1.8771,-.3384;-6.127,.4624,.6214;-5.0638,.1072,2.0001;-6.0134,-1.1921,1.2466;-5.405,-2.0199,-1.077;-3.9676,-1.3733,-1.8985;-5.4283,-.3775,-1.7555;-4.715,2.2185,-.5937;-.1899,-1.4687,1.6031;-1.5795,-.942,2.578;-1.4514,-2.6297,2.0357;-.5123,3.1473,-.5523;-2.8608,3.8672,-.8435;.9107,1.4188,.6203;1.7633,-3.2637,-.1694;2.3177,-3.0232,-1.8206;3.4127,-3.7499,-.624;5.8713,.9618,1.4128;6.5914,-.451,.6054;6.2517,1.0267,-.3298; 0.5180306 0.1290965 0.1112668 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= 634 RedAO= T EigKep= 1.37D-06 NBF= 634 NBsUse= 630 1.00D-06 EigRej= 6.72D-07 NBFU= 630 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= 652 652 652 652 652 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1435.12261994698 -1435.12261995 1 1.429857988416e+03 -7.557684459595e+03 2.595976916703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245846445 LenY= 4245414139 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. PT1240.300S 2021-12-23T01:28:27.000 -101.59043 -19.12057 -19.10305 -14.41239 -14.35544 -14.34455 -10.29589 -10.28362 -10.23221 -10.22659 -10.22335 -10.21784 -10.21261 -10.19594 -10.18478 -10.18142 -10.18001 -10.17944 -10.17775 -10.16465 -10.15537 -10.15469 -10.15368 -9.50492 -7.26973 -7.25955 -7.25934 -1.07603 -1.05515 -1.03599 -0.94875 -0.90919 -0.86566 -0.85947 -0.80492 -0.79365 -0.77573 -0.75224 -0.74620 -0.72303 -0.69986 -0.68872 -0.65409 -0.63330 -0.62417 -0.60771 -0.58587 -0.57384 -0.56620 -0.54234 -0.51617 -0.50235 -0.49888 -0.48894 -0.48112 -0.47550 -0.46410 -0.46055 -0.44673 -0.43917 -0.43351 -0.43157 -0.42228 -0.41725 -0.40430 -0.40118 -0.39886 -0.39662 -0.39270 -0.38759 -0.38572 -0.37955 -0.36911 -0.36848 -0.36400 -0.35995 -0.35366 -0.35152 -0.33658 -0.32438 -0.31286 -0.29997 -0.28450 -0.26953 -0.26373 -0.26106 -0.24499 -0.24284 -0.04107 -0.01761 -0.01659 -0.00765 0.00236 0.00729 0.01126 0.02035 0.02394 0.02609 0.03150 0.03906 0.04084 0.04349 0.04665 0.04894 0.05386 0.05741 0.06053 0.06397 0.06555 0.06772 0.07323 0.07646 0.07934 0.08171 0.08399 0.08560 0.08881 0.09226 0.09491 0.09806 0.10338 0.10896 0.10934 0.11198 0.11912 0.12075 0.12141 0.12321 0.12944 0.13181 0.13425 0.13569 0.14145 0.14760 0.15109 0.15254 0.15413 0.15616 0.16008 0.16093 0.16597 0.16922 0.17081 0.17361 0.18097 0.18213 0.18516 0.18676 0.19109 0.19277 0.19772 0.20133 0.20188 0.20368 0.20654 0.20833 0.21205 0.21301 0.21554 0.21785 0.21935 0.22253 0.22593 0.22972 0.23200 0.23485 0.23656 0.23890 0.24263 0.24293 0.24704 0.24962 0.25067 0.25519 0.25811 0.25930 0.26254 0.26404 0.26776 0.27061 0.27251 0.27501 0.27757 0.27992 0.28418 0.28558 0.29271 0.29804 0.30028 0.30302 0.30502 0.31090 0.31161 0.31698 0.32005 0.32205 0.32440 0.33449 0.33579 0.34071 0.34383 0.34616 0.34781 0.35415 0.35905 0.36218 0.37114 0.37405 0.37716 0.38103 0.38638 0.39215 0.39462 0.40393 0.40860 0.41467 0.42351 0.42879 0.42972 0.43795 0.44301 0.44681 0.44983 0.45715 0.46576 0.47389 0.47808 0.48670 0.49702 0.50025 0.50798 0.51067 0.51874 0.52188 0.52946 0.53189 0.54318 0.54575 0.55551 0.55805 0.56098 0.56826 0.56991 0.57817 0.58630 0.58762 0.59008 0.59501 0.60179 0.60913 0.60982 0.62362 0.62925 0.63403 0.64050 0.64643 0.64755 0.65283 0.65758 0.66327 0.66721 0.67217 0.67637 0.68717 0.69109 0.69210 0.69840 0.69983 0.70741 0.70831 0.71370 0.72012 0.72414 0.72718 0.73230 0.73508 0.73687 0.74543 0.75298 0.75676 0.76715 0.76851 0.77216 0.78571 0.79104 0.79524 0.80049 0.80627 0.81894 0.82437 0.82800 0.83815 0.84427 0.84684 0.85079 0.85889 0.86110 0.86768 0.87959 0.88463 0.88779 0.89225 0.89571 0.90653 0.91408 0.91675 0.92662 0.93741 0.93983 0.94416 0.95058 0.96250 0.97242 0.97468 0.98760 0.99202 0.99599 1.01571 1.02039 1.02567 1.03514 1.04132 1.05168 1.05814 1.07127 1.07448 1.08248 1.08589 1.09734 1.10510 1.11223 1.11393 1.13598 1.15055 1.17770 1.20220 1.20475 1.21027 1.22016 1.23156 1.23445 1.24990 1.26363 1.26808 1.29313 1.30632 1.31085 1.32012 1.32478 1.33554 1.34815 1.35582 1.36059 1.36563 1.37509 1.39863 1.41029 1.42965 1.44096 1.45214 1.45824 1.46534 1.47292 1.48351 1.48632 1.49279 1.50107 1.50669 1.51164 1.51901 1.52278 1.53033 1.53548 1.54489 1.54677 1.55875 1.56490 1.56987 1.57422 1.57937 1.58358 1.58946 1.59942 1.60659 1.61413 1.62251 1.63309 1.64234 1.64497 1.64652 1.65770 1.66165 1.66743 1.67603 1.68072 1.68969 1.69374 1.70008 1.70765 1.71708 1.72292 1.72860 1.74516 1.74982 1.75514 1.75771 1.76580 1.77556 1.79507 1.79700 1.80646 1.81565 1.83233 1.85082 1.86279 1.87134 1.87723 1.88533 1.89084 1.90689 1.91256 1.92133 1.93296 1.93824 1.95431 1.95711 1.95748 1.97119 1.97321 1.98799 1.99130 1.99482 2.01289 2.01986 2.02912 2.04175 2.04599 2.06277 2.06841 2.07609 2.09656 2.11162 2.12043 2.12538 2.13199 2.13890 2.15842 2.16736 2.17481 2.18954 2.19780 2.20563 2.21104 2.21534 2.23450 2.25736 2.26719 2.28968 2.30859 2.32503 2.33248 2.35045 2.35582 2.37392 2.38807 2.40173 2.41983 2.42757 2.45192 2.45538 2.46583 2.47208 2.48298 2.48559 2.50033 2.51568 2.52121 2.52489 2.53010 2.53634 2.54433 2.54774 2.55971 2.56693 2.57373 2.57793 2.58561 2.59822 2.60627 2.60847 2.61884 2.62654 2.63530 2.63876 2.64846 2.65393 2.65585 2.67341 2.67519 2.68637 2.70352 2.70772 2.71396 2.71755 2.73127 2.73539 2.75368 2.75998 2.77725 2.78438 2.78908 2.80327 2.81458 2.82150 2.84325 2.84844 2.85728 2.86551 2.87732 2.88329 2.89940 2.90402 2.91451 2.92188 2.93424 2.94606 2.98048 2.99611 2.99959 3.00698 3.01232 3.02862 3.04481 3.04944 3.06386 3.07134 3.10207 3.11837 3.13472 3.15982 3.16924 3.17808 3.20186 3.21369 3.22816 3.25459 3.26151 3.32013 3.35107 3.36647 3.36885 3.38238 3.41062 3.42809 3.44931 3.46168 3.49567 3.52155 3.54958 3.59937 3.63550 3.69512 3.71923 3.72036 3.79106 3.79385 3.80329 3.81429 3.82905 3.83618 3.83745 3.85817 3.86125 3.86534 3.86815 3.92783 3.94779 3.98159 4.00061 4.02307 4.02598 4.06035 4.11444 4.14989 4.18710 4.24400 4.25301 4.29591 4.36557 4.37977 4.39667 4.57954 4.85400 4.87301 4.97247 5.09681 5.14314 5.19305 5.31194 5.42613 5.43724 5.73892 5.82419 9.80686 23.57251 23.64706 23.79699 23.84757 23.89241 23.91782 23.93167 23.95447 23.96879 23.98091 23.98490 23.98740 24.00652 24.05322 24.07709 24.10511 24.18960 25.84687 26.28056 26.72615 35.49402 35.57206 35.65127 49.99430 50.04485 215.80788 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.435649 -0.137549 -0.375309 0.077270 0.243202 -0.190832 0.405774 0.501194 -0.006733 0.046800 -0.627046 -0.563168 0.013498 -0.626915 -0.667567 0.058755 -0.474779 -0.412691 0.466739 -0.551455 -0.162162 -0.692340 -0.313186 0.198883 0.156658 0.166690 0.163239 0.165647 0.165394 0.158004 0.151234 0.180835 0.169161 0.168260 0.163266 0.162434 0.265972 0.178121 0.187164 0.167042 0.185776 0.199559 0.199511 -0.00000 3.2044 5.8898 2.0459 7.0102 -115.7424 -139.9289 -149.7621 3.4757 9.7142 -0.5085 19.4020 -4.7845 -14.6176 3.4757 9.7142 -0.5085 99.1052 30.9599 12.1972 5.1152 97.4189 1.9761 17.5924 3.4695 -7.8000 1.3223 -8638.6974 -2143.7275 -679.4731 270.9868 250.1481 3.2100 -8.0995 0.4789 15.2765 -2105.3075 -1803.1313 -505.4895 16.7198 33.9452 28.1109 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2021-12-23T00:00:00.000 0 Wavefunction furametpyr/CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1435.1226199 RMSD=4.507e-09 Dipole=1.0332321,-0.9749365,-2.3640346 Quadrupole=13.2873461,-7.432318,-5.8550281,3.4128354,-8.4252271,3.568417 PG=C01 [X(C17H20Cl1N3O2)] 0 3.0657820735 -1.2703643946 -2.1667481073 0 -3.3799649187 1.6698225968 0.9683876221 0 0.4772092058 -0.2829304203 1.5961834156 0 0.2348015122 -0.452274123 -0.6591278513 0 4.524930387 0.1243834886 -0.4070333268 0 4.4928332641 0.7831835488 0.7818435958 0 -4.2943292161 0.564564343 0.7303956153 0 -3.4547460115 -0.3977994097 -0.0825861049 0 -2.0024715343 1.2592555067 0.781318543 0 -2.1163382724 -0.0156086684 -0.0213155643 0 -5.4986243075 1.1160017043 -0.0248835034 0 -4.7041354926 -0.0548347063 2.0724698508 0 -1.1487528041 -0.7827193409 -0.6733033055 0 -3.8665132925 -1.5112301833 -0.8035658683 0 -1.2512417357 2.4032032363 0.1166324223 0 -1.5561859008 -1.8993581453 -1.4147310168 0 -2.9010281324 -2.2561427542 -1.4847157112 0 0.9784201739 -0.2627981677 0.4697574162 0 2.418110849 0.0066860614 0.2886862331 0 3.2371700193 0.7140161308 1.2145724453 0 3.3054537994 -0.3455686818 -0.7261888599 0 2.8431536082 1.3502555302 2.5060117563 0 5.7770200265 -0.0497863289 -1.1311292985 0 -1.5551887958 1.0430984096 1.7577295361 0 -6.2204724936 0.3205053991 -0.2281284839 0 -5.1850640241 1.5571806045 -0.9738813372 0 -5.994627634 1.8848962441 0.573778917 0 -5.2314418301 0.6861926394 2.6797066871 0 -3.822034081 -0.3950924205 2.6210485241 0 -5.3644210712 -0.9122676944 1.9144280418 0 -4.912944705 -1.7919864714 -0.8460305941 0 -0.1860661074 2.1802540595 0.0347561055 0 -1.6507514219 2.5938870614 -0.8831062216 0 -1.3629322043 3.3090215174 0.7182759662 0 -0.8060526068 -2.4906873456 -1.9286424146 0 -3.193085265 -3.1246210023 -2.0645109551 0 0.7090028696 -0.5035528197 -1.5498171766 0 1.9750963033 2.0005442411 2.3747904637 0 2.5705132567 0.5940630623 3.2459431342 0 3.6752030373 1.9411518418 2.894087154 0 5.6564140602 0.2600314775 -2.1696433178 0 6.5211402035 0.5787317975 -0.647425505 0 6.096590293 -1.0931503264 -1.0923750662 Gaussian 16 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C17H20ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/furametpyr/octanol/ #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 furametpyr/ CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 657 A 634 A 634 1005 657 88 88 2096.7759005197 43 43 43 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 -0.0487201180 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.747350 0.000000 4.672835 4.368657 0.000000 3.310082 4.496514 2.274614 0.000000 2.677878 8.171140 4.534626 4.336046 0.000000 3.866229 7.924764 4.233791 4.661930 1.359587 0.000000 8.119830 1.454063 4.922948 4.845386 8.903193 8.790032 0.000000 6.900898 2.320603 4.276884 3.734719 8.003323 8.081211 1.513930 0.000000 6.385708 1.449499 3.031692 3.163797 6.731054 6.512728 2.395371 2.366699 0.000000 5.747318 2.327433 3.068265 2.474942 6.653933 6.705541 2.375987 1.393255 1.510783 0.000000 9.145020 2.404584 6.347870 5.977786 10.079732 10.029497 1.524748 2.544084 3.590761 3.566569 0.000000 8.934210 2.438620 5.208187 5.657975 9.558018 9.324818 1.533871 2.514531 3.269999 3.328989 2.530012 0.000000 4.497831 3.699786 2.836214 1.422539 5.751905 6.032992 3.698675 2.411372 2.648475 1.396341 4.790300 4.550806 0.000000 7.069158 3.673642 5.112283 4.238282 8.558551 8.812294 2.616293 1.388918 3.696228 2.431442 3.189433 3.330808 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3318,2.192,.3683;-3.4383,-1.5578,.7238;.4,-1.0428,-1.2979;.3595,.7631,.0845;4.5946,-.1621,.183;4.4416,-1.4798,-.1148;-4.2988,-.5702,.0925;-3.3663,.6039,-.117;-2.0393,-1.2596,.4892;-2.049,.1936,.0761;-5.4469,-.2773,1.0521;-4.8073,-1.1199,-1.2462;-1.0083,1.1078,-.0997;-3.684,1.9137,-.4526;-1.2637,-1.5898,1.7557;-1.3198,2.4345,-.4241;-2.6435,2.835,-.5923;.9967,-.2619,-.5531;2.4391,-.4259,-.2868;3.1553,-1.6511,-.406;3.4204,.4881,.0912;2.6336,-3,-.775;5.9092,.3875,.4866;-1.6732,-1.8771,-.3384;-6.127,.4624,.6214;-5.0638,.1072,2.0001;-6.0134,-1.1921,1.2466;-5.405,-2.0199,-1.077;-3.9676,-1.3733,-1.8985;-5.4283,-.3775,-1.7555;-4.715,2.2185,-.5937;-.1899,-1.4687,1.6031;-1.5795,-.942,2.578;-1.4514,-2.6297,2.0357;-.5123,3.1473,-.5523;-2.8608,3.8672,-.8435;.9107,1.4188,.6203;1.7633,-3.2637,-.1694;2.3177,-3.0232,-1.8206;3.4127,-3.7499,-.624;5.8713,.9618,1.4128;6.5914,-.451,.6054;6.2517,1.0267,-.3298; 0.5180306 0.1290965 0.1112668 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= 634 RedAO= T EigKep= 1.37D-06 NBF= 634 NBsUse= 630 1.00D-06 EigRej= 6.72D-07 NBFU= 630 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= 652 652 652 652 652 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1435.12261994699 -1435.12261995 1 1.429857988416e+03 -7.557684459594e+03 2.595976916703e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245846445 LenY= 4245414139 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.7788 259.45 0.3249 0.000 87 89 0.22863 88 89 0.62766 88 91 -0.12694 -1434.94700242 2 Singlet-A 4.8666 254.77 0.1289 0.000 85 89 -0.13868 87 89 0.57485 87 90 0.11135 88 89 -0.24823 88 91 -0.24252 3 Singlet-A 5.1122 242.53 0.0119 0.000 83 89 0.44388 84 89 -0.15419 85 89 0.41582 86 89 0.13115 87 89 0.15400 88 89 -0.15240 4 Singlet-A 5.2893 234.40 0.0216 0.000 83 89 -0.21605 84 89 -0.13198 84 90 -0.11320 87 89 0.27635 87 90 -0.31165 88 91 0.43261 5 Singlet-A 5.3241 232.87 0.0348 0.000 85 89 -0.14678 86 89 0.65709 6 Singlet-A 5.4706 226.64 0.0068 0.000 87 91 0.38700 88 90 0.53504 7 Singlet-A 5.5300 224.20 0.2015 0.000 83 89 -0.11679 84 89 0.50065 85 89 0.23437 87 90 -0.29951 87 91 -0.13406 88 90 0.14209 88 91 -0.13917 8 Singlet-A 5.5461 223.55 0.0631 0.000 83 89 0.33472 84 89 0.19081 85 89 -0.30206 87 90 -0.29540 87 91 0.34769 9 Singlet-A 5.6483 219.51 0.0357 0.000 83 89 0.15485 84 89 -0.18739 84 91 0.15395 85 89 -0.23981 85 91 -0.15066 87 90 -0.17788 87 91 -0.26087 88 90 0.29515 88 91 -0.14779 88 92 0.29572 10 Singlet-A 5.7726 214.78 0.0426 0.000 84 89 0.16167 84 91 -0.13116 85 90 0.13270 85 91 0.10428 85 92 0.13460 87 90 0.17061 88 90 -0.11480 88 91 0.12950 88 92 0.54835 PT46896.800S 2021-12-23T02:01:20.000 -101.59043 -19.12057 -19.10305 -14.41239 -14.35544 -14.34455 -10.29589 -10.28362 -10.23221 -10.22659 -10.22335 -10.21784 -10.21261 -10.19594 -10.18478 -10.18142 -10.18001 -10.17944 -10.17775 -10.16465 -10.15537 -10.15469 -10.15368 -9.50492 -7.26973 -7.25955 -7.25934 -1.07603 -1.05515 -1.03599 -0.94875 -0.90919 -0.86566 -0.85947 -0.80492 -0.79365 -0.77573 -0.75224 -0.74620 -0.72303 -0.69986 -0.68872 -0.65409 -0.63330 -0.62417 -0.60771 -0.58587 -0.57384 -0.56620 -0.54234 -0.51617 -0.50235 -0.49888 -0.48894 -0.48112 -0.47550 -0.46410 -0.46055 -0.44673 -0.43917 -0.43351 -0.43157 -0.42228 -0.41725 -0.40430 -0.40118 -0.39886 -0.39662 -0.39270 -0.38759 -0.38572 -0.37955 -0.36911 -0.36848 -0.36400 -0.35995 -0.35366 -0.35152 -0.33658 -0.32438 -0.31286 -0.29997 -0.28450 -0.26953 -0.26373 -0.26106 -0.24499 -0.24284 -0.04107 -0.01761 -0.01659 -0.00765 0.00236 0.00729 0.01126 0.02035 0.02394 0.02609 0.03150 0.03906 0.04084 0.04349 0.04665 0.04894 0.05386 0.05741 0.06053 0.06397 0.06555 0.06772 0.07323 0.07646 0.07934 0.08171 0.08399 0.08560 0.08881 0.09226 0.09491 0.09806 0.10338 0.10896 0.10934 0.11198 0.11912 0.12075 0.12141 0.12321 0.12944 0.13181 0.13425 0.13569 0.14145 0.14760 0.15109 0.15254 0.15413 0.15616 0.16008 0.16093 0.16597 0.16922 0.17081 0.17361 0.18097 0.18213 0.18516 0.18676 0.19109 0.19277 0.19772 0.20133 0.20188 0.20368 0.20654 0.20833 0.21205 0.21301 0.21554 0.21785 0.21935 0.22253 0.22593 0.22972 0.23200 0.23485 0.23656 0.23890 0.24263 0.24293 0.24704 0.24962 0.25067 0.25519 0.25811 0.25930 0.26254 0.26404 0.26776 0.27061 0.27251 0.27501 0.27757 0.27992 0.28418 0.28558 0.29271 0.29804 0.30028 0.30302 0.30502 0.31090 0.31161 0.31698 0.32005 0.32205 0.32440 0.33449 0.33579 0.34071 0.34383 0.34616 0.34781 0.35415 0.35905 0.36218 0.37114 0.37405 0.37716 0.38103 0.38638 0.39215 0.39462 0.40393 0.40860 0.41467 0.42351 0.42879 0.42972 0.43795 0.44301 0.44681 0.44983 0.45715 0.46576 0.47389 0.47808 0.48670 0.49702 0.50025 0.50798 0.51067 0.51874 0.52188 0.52946 0.53189 0.54318 0.54575 0.55551 0.55805 0.56098 0.56826 0.56991 0.57817 0.58630 0.58762 0.59008 0.59501 0.60179 0.60913 0.60982 0.62362 0.62925 0.63403 0.64050 0.64643 0.64755 0.65283 0.65758 0.66327 0.66721 0.67217 0.67637 0.68717 0.69109 0.69210 0.69840 0.69983 0.70741 0.70831 0.71370 0.72012 0.72414 0.72718 0.73230 0.73508 0.73687 0.74543 0.75298 0.75676 0.76715 0.76851 0.77216 0.78571 0.79104 0.79524 0.80049 0.80627 0.81894 0.82437 0.82800 0.83815 0.84427 0.84684 0.85079 0.85889 0.86110 0.86768 0.87959 0.88463 0.88779 0.89225 0.89571 0.90653 0.91408 0.91675 0.92662 0.93741 0.93983 0.94416 0.95058 0.96250 0.97242 0.97468 0.98760 0.99202 0.99599 1.01571 1.02039 1.02567 1.03514 1.04132 1.05168 1.05814 1.07127 1.07448 1.08248 1.08589 1.09734 1.10510 1.11223 1.11393 1.13598 1.15055 1.17770 1.20220 1.20475 1.21027 1.22016 1.23156 1.23445 1.24990 1.26363 1.26808 1.29313 1.30632 1.31085 1.32012 1.32478 1.33554 1.34815 1.35582 1.36059 1.36563 1.37509 1.39863 1.41029 1.42965 1.44096 1.45214 1.45824 1.46534 1.47292 1.48351 1.48632 1.49279 1.50107 1.50669 1.51164 1.51901 1.52278 1.53033 1.53548 1.54489 1.54677 1.55875 1.56490 1.56987 1.57422 1.57937 1.58358 1.58946 1.59942 1.60659 1.61413 1.62251 1.63309 1.64234 1.64497 1.64652 1.65770 1.66165 1.66743 1.67603 1.68072 1.68969 1.69374 1.70008 1.70765 1.71708 1.72292 1.72860 1.74516 1.74982 1.75514 1.75771 1.76580 1.77556 1.79507 1.79700 1.80646 1.81565 1.83233 1.85082 1.86279 1.87134 1.87723 1.88533 1.89084 1.90689 1.91256 1.92133 1.93296 1.93824 1.95431 1.95711 1.95748 1.97119 1.97321 1.98799 1.99130 1.99482 2.01289 2.01986 2.02912 2.04175 2.04599 2.06277 2.06841 2.07609 2.09656 2.11162 2.12043 2.12538 2.13199 2.13890 2.15842 2.16736 2.17481 2.18954 2.19780 2.20563 2.21104 2.21534 2.23450 2.25736 2.26719 2.28968 2.30859 2.32503 2.33248 2.35045 2.35582 2.37392 2.38807 2.40173 2.41983 2.42757 2.45192 2.45538 2.46583 2.47208 2.48298 2.48559 2.50033 2.51568 2.52121 2.52489 2.53010 2.53634 2.54433 2.54774 2.55971 2.56693 2.57373 2.57793 2.58561 2.59822 2.60627 2.60847 2.61884 2.62654 2.63530 2.63876 2.64846 2.65393 2.65585 2.67341 2.67519 2.68637 2.70352 2.70772 2.71396 2.71755 2.73127 2.73539 2.75368 2.75998 2.77725 2.78438 2.78908 2.80327 2.81458 2.82150 2.84325 2.84844 2.85728 2.86551 2.87732 2.88329 2.89940 2.90402 2.91451 2.92188 2.93424 2.94606 2.98048 2.99611 2.99959 3.00698 3.01232 3.02862 3.04481 3.04944 3.06386 3.07134 3.10207 3.11837 3.13472 3.15982 3.16924 3.17808 3.20186 3.21369 3.22816 3.25459 3.26151 3.32013 3.35107 3.36647 3.36885 3.38238 3.41062 3.42809 3.44931 3.46168 3.49567 3.52155 3.54958 3.59937 3.63550 3.69512 3.71923 3.72036 3.79106 3.79385 3.80329 3.81429 3.82905 3.83618 3.83745 3.85817 3.86125 3.86534 3.86815 3.92783 3.94779 3.98159 4.00061 4.02307 4.02598 4.06035 4.11444 4.14989 4.18710 4.24400 4.25301 4.29591 4.36557 4.37977 4.39667 4.57954 4.85400 4.87301 4.97247 5.09681 5.14314 5.19305 5.31194 5.42613 5.43724 5.73892 5.82419 9.80686 23.57251 23.64706 23.79699 23.84757 23.89241 23.91782 23.93167 23.95447 23.96879 23.98091 23.98490 23.98740 24.00652 24.05322 24.07709 24.10511 24.18960 25.84687 26.28056 26.72615 35.49402 35.57206 35.65127 49.99430 50.04485 215.80788 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.435649 -0.137549 -0.375309 0.077270 0.243202 -0.190832 0.405774 0.501194 -0.006733 0.046800 -0.627046 -0.563168 0.013498 -0.626915 -0.667567 0.058755 -0.474779 -0.412691 0.466739 -0.551455 -0.162162 -0.692340 -0.313186 0.198883 0.156658 0.166690 0.163239 0.165647 0.165394 0.158004 0.151234 0.180835 0.169161 0.168260 0.163266 0.162434 0.265972 0.178121 0.187164 0.167042 0.185776 0.199559 0.199511 0.00000 3.2044 5.8898 2.0459 7.0102 -115.7424 -139.9289 -149.7621 3.4757 9.7142 -0.5085 19.4020 -4.7845 -14.6176 3.4757 9.7142 -0.5085 99.1052 30.9599 12.1972 5.1152 97.4189 1.9761 17.5924 3.4695 -7.8000 1.3223 -8638.6974 -2143.7275 -679.4731 270.9868 250.1481 3.2100 -8.0995 0.4789 15.2765 -2105.3075 -1803.1313 -505.4895 16.7198 33.9452 28.1109 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2021-12-23T00:00:00.000 0 Electronic spectrum furametpyr/ CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1435.1226199 RMSD=4.507e-09 PG=C01 [X(C17H20Cl1N3O2)] 0 3.0657820735 -1.2703643946 -2.1667481073 0 -3.3799649187 1.6698225968 0.9683876221 0 0.4772092058 -0.2829304203 1.5961834156 0 0.2348015122 -0.452274123 -0.6591278513 0 4.524930387 0.1243834886 -0.4070333268 0 4.4928332641 0.7831835488 0.7818435958 0 -4.2943292161 0.564564343 0.7303956153 0 -3.4547460115 -0.3977994097 -0.0825861049 0 -2.0024715343 1.2592555067 0.781318543 0 -2.1163382724 -0.0156086684 -0.0213155643 0 -5.4986243075 1.1160017043 -0.0248835034 0 -4.7041354926 -0.0548347063 2.0724698508 0 -1.1487528041 -0.7827193409 -0.6733033055 0 -3.8665132925 -1.5112301833 -0.8035658683 0 -1.2512417357 2.4032032363 0.1166324223 0 -1.5561859008 -1.8993581453 -1.4147310168 0 -2.9010281324 -2.2561427542 -1.4847157112 0 0.9784201739 -0.2627981677 0.4697574162 0 2.418110849 0.0066860614 0.2886862331 0 3.2371700193 0.7140161308 1.2145724453 0 3.3054537994 -0.3455686818 -0.7261888599 0 2.8431536082 1.3502555302 2.5060117563 0 5.7770200265 -0.0497863289 -1.1311292985 0 -1.5551887958 1.0430984096 1.7577295361 0 -6.2204724936 0.3205053991 -0.2281284839 0 -5.1850640241 1.5571806045 -0.9738813372 0 -5.994627634 1.8848962441 0.573778917 0 -5.2314418301 0.6861926394 2.6797066871 0 -3.822034081 -0.3950924205 2.6210485241 0 -5.3644210712 -0.9122676944 1.9144280418 0 -4.912944705 -1.7919864714 -0.8460305941 0 -0.1860661074 2.1802540595 0.0347561055 0 -1.6507514219 2.5938870614 -0.8831062216 0 -1.3629322043 3.3090215174 0.7182759662 0 -0.8060526068 -2.4906873456 -1.9286424146 0 -3.193085265 -3.1246210023 -2.0645109551 0 0.7090028696 -0.5035528197 -1.5498171766 0 1.9750963033 2.0005442411 2.3747904637 0 2.5705132567 0.5940630623 3.2459431342 0 3.6752030373 1.9411518418 2.894087154 0 5.6564140602 0.2600314775 -2.1696433178 0 6.5211402035 0.5787317975 -0.647425505 0 6.096590293 -1.0931503264 -1.0923750662 Gaussian 16 23-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C17H20ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/furametpyr/octanol/ #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 furametpyr/ CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1223 A 1085 A 1085 1571 1223 88 88 2096.7759005197 43 43 43 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 -0.0487201180 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.747350 0.000000 4.672835 4.368657 0.000000 3.310082 4.496514 2.274614 0.000000 2.677878 8.171140 4.534626 4.336046 0.000000 3.866229 7.924764 4.233791 4.661930 1.359587 0.000000 8.119830 1.454063 4.922948 4.845386 8.903193 8.790032 0.000000 6.900898 2.320603 4.276884 3.734719 8.003323 8.081211 1.513930 0.000000 6.385708 1.449499 3.031692 3.163797 6.731054 6.512728 2.395371 2.366699 0.000000 5.747318 2.327433 3.068265 2.474942 6.653933 6.705541 2.375987 1.393255 1.510783 0.000000 9.145020 2.404584 6.347870 5.977786 10.079732 10.029497 1.524748 2.544084 3.590761 3.566569 0.000000 8.934210 2.438620 5.208187 5.657975 9.558018 9.324818 1.533871 2.514531 3.269999 3.328989 2.530012 0.000000 4.497831 3.699786 2.836214 1.422539 5.751905 6.032992 3.698675 2.411372 2.648475 1.396341 4.790300 4.550806 0.000000 7.069158 3.673642 5.112283 4.238282 8.558551 8.812294 2.616293 1.388918 3.696228 2.431442 3.189433 3.330808 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8.020125 8.483683 9.874959 5.716469 4.247163 3.777539 3.346816 4.905813 1.087529 8.439638 12.751125 11.751560 12.642858 12.214931 10.890937 12.249602 11.678957 6.929420 8.419989 8.454479 8.046776 10.492337 5.980518 5.641086 5.546711 4.743191 1.779457 0.000000 3.220478 10.083941 6.281898 5.912613 2.102902 3.099252 10.679032 9.629705 8.639406 8.352273 11.851957 11.302655 7.264089 9.976053 8.226592 7.701874 9.080948 5.415294 4.080218 4.094404 2.912630 5.431710 1.091895 8.440165 12.428008 11.589393 12.563534 12.071411 10.613949 11.850247 11.034442 7.173379 8.582502 8.848845 7.092174 9.558765 5.439024 6.211191 5.839599 5.564350 1.784759 1.781407 0.000000 C17H20ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.65379999999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;4;5;6;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3318,2.192,.3683;-3.4383,-1.5578,.7238;.4,-1.0428,-1.2979;.3595,.7631,.0845;4.5946,-.1621,.183;4.4416,-1.4798,-.1148;-4.2988,-.5702,.0925;-3.3663,.6039,-.117;-2.0393,-1.2596,.4892;-2.049,.1936,.0761;-5.4469,-.2773,1.0521;-4.8073,-1.1199,-1.2462;-1.0083,1.1078,-.0997;-3.684,1.9137,-.4526;-1.2637,-1.5898,1.7557;-1.3198,2.4345,-.4241;-2.6435,2.835,-.5923;.9967,-.2619,-.5531;2.4391,-.4259,-.2868;3.1553,-1.6511,-.406;3.4204,.4881,.0912;2.6336,-3,-.775;5.9092,.3875,.4866;-1.6732,-1.8771,-.3384;-6.127,.4624,.6214;-5.0638,.1072,2.0001;-6.0134,-1.1921,1.2466;-5.405,-2.0199,-1.077;-3.9676,-1.3733,-1.8985;-5.4283,-.3775,-1.7555;-4.715,2.2185,-.5937;-.1899,-1.4687,1.6031;-1.5795,-.942,2.578;-1.4514,-2.6297,2.0357;-.5123,3.1473,-.5523;-2.8608,3.8672,-.8435;.9107,1.4188,.6203;1.7633,-3.2637,-.1694;2.3177,-3.0232,-1.8206;3.4127,-3.7499,-.624;5.8713,.9618,1.4128;6.5914,-.451,.6054;6.2517,1.0267,-.3298; 0.5180306 0.1290965 0.1112668 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= 1085 RedAO= T EigKep= 1.26D-06 NBF= 1085 NBsUse= 1079 1.00D-06 EigRej= 8.20D-07 NBFU= 1079 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= 1206 1206 1206 1206 1206 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1435.12820791842 -1435.19388995541 -0.065682036990 -1435.19379425228 0.000095703132 -1435.19423251216 -0.000438259884 -1435.19428702477 -0.000054512605 -1435.19429087936 -0.000003854594 -1435.19429145446 -0.000000575099 -1435.19429149250 -0.000000038035 -1435.19429149799 -0.000000005496 -1435.19429149854 -0.000000000543 -1435.19429149849 0.000000000042 -1435.19429149846 0.000000000038 -1435.19429149859 -0.000000000135 -1435.19429150 13 1.429538034934e+03 -7.557795619934e+03 2.596336358973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243700765 LenY= 4242203813 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. PT47365.500S 2021-12-23T02:34:27.000 -101.58761 -19.12029 -19.10137 -14.41079 -14.35332 -14.34327 -10.29230 -10.28060 -10.23051 -10.22440 -10.22156 -10.21601 -10.21057 -10.19372 -10.18302 -10.17975 -10.17822 -10.17771 -10.17596 -10.16316 -10.15392 -10.15328 -10.15233 -9.50208 -7.26617 -7.25714 -7.25690 -1.07181 -1.05097 -1.03287 -0.94581 -0.90499 -0.86302 -0.85682 -0.80301 -0.79075 -0.77379 -0.75009 -0.74434 -0.72185 -0.69773 -0.68796 -0.65188 -0.63168 -0.62204 -0.60532 -0.58376 -0.57159 -0.56396 -0.54000 -0.51436 -0.50041 -0.49787 -0.48728 -0.47948 -0.47350 -0.46245 -0.45864 -0.44557 -0.43755 -0.43231 -0.43055 -0.42079 -0.41624 -0.40360 -0.40015 -0.39750 -0.39595 -0.39191 -0.38665 -0.38474 -0.37880 -0.36835 -0.36765 -0.36327 -0.35848 -0.35233 -0.35092 -0.33532 -0.32337 -0.31187 -0.29903 -0.28326 -0.26900 -0.26283 -0.26003 -0.24451 -0.24208 -0.04063 -0.01769 -0.01652 -0.00814 0.00153 0.00601 0.00979 0.01840 0.02263 0.02490 0.02987 0.03809 0.03952 0.04151 0.04497 0.04737 0.05209 0.05579 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0.43256 0.43479 0.43892 0.44357 0.44700 0.45000 0.45436 0.45977 0.46206 0.46284 0.46916 0.47418 0.47750 0.48016 0.48598 0.49083 0.49481 0.50072 0.50506 0.50870 0.51061 0.51141 0.51457 0.52349 0.52704 0.52924 0.53015 0.53387 0.53903 0.54580 0.54867 0.55157 0.55523 0.55601 0.56436 0.57017 0.57181 0.57492 0.57692 0.57925 0.58245 0.58665 0.58757 0.59288 0.59497 0.60059 0.60232 0.60474 0.60950 0.61495 0.62035 0.62482 0.62793 0.63008 0.63409 0.63773 0.64215 0.64409 0.65074 0.65272 0.65713 0.66281 0.66351 0.66923 0.67182 0.67577 0.67983 0.68201 0.68593 0.69017 0.69377 0.69737 0.70212 0.70344 0.71086 0.71192 0.71751 0.72058 0.72307 0.72854 0.73672 0.73968 0.74074 0.74569 0.74786 0.75135 0.75654 0.75961 0.76257 0.77098 0.77238 0.77661 0.78111 0.78671 0.78793 0.79002 0.80426 0.80712 0.81111 0.81671 0.82522 0.82789 0.82987 0.83118 0.83968 0.84659 0.84992 0.85304 0.85903 0.86419 0.86806 0.87071 0.87654 0.88255 0.88583 0.89142 0.89155 0.89512 0.89848 0.90498 0.90892 0.91641 0.92413 0.92942 0.93103 0.93993 0.95412 0.95645 0.96261 0.96680 0.97708 0.98226 0.98430 0.98994 0.99955 1.00258 1.00677 1.01875 1.02096 1.02365 1.02596 1.03233 1.04203 1.04643 1.05130 1.05786 1.06146 1.06611 1.07130 1.07431 1.07795 1.08862 1.09729 1.10005 1.10279 1.10598 1.11367 1.11556 1.11881 1.12103 1.12404 1.12586 1.13222 1.13565 1.14014 1.14556 1.15044 1.15404 1.15822 1.16453 1.16497 1.17059 1.17211 1.18050 1.18783 1.19054 1.19594 1.19822 1.20082 1.20697 1.21211 1.21450 1.21676 1.22054 1.22807 1.23329 1.24071 1.24311 1.24541 1.25110 1.25756 1.26045 1.26510 1.26631 1.27449 1.27866 1.28459 1.28614 1.29564 1.30119 1.30354 1.30765 1.31593 1.31969 1.32116 1.32614 1.32902 1.33991 1.34369 1.35044 1.35661 1.36008 1.36414 1.36800 1.36936 1.37587 1.37790 1.38689 1.38883 1.39872 1.40161 1.40439 1.40779 1.41168 1.41719 1.42443 1.42841 1.43107 1.43766 1.44124 1.44651 1.45149 1.45442 1.46089 1.46415 1.47116 1.47758 1.48178 1.48611 1.48926 1.49341 1.50345 1.50864 1.51637 1.51735 1.51937 1.52729 1.53585 1.54207 1.54394 1.54808 1.55948 1.56437 1.57303 1.57418 1.58045 1.58470 1.58917 1.59382 1.59593 1.60338 1.61093 1.62348 1.63278 1.63887 1.64465 1.64976 1.66028 1.66382 1.66927 1.68028 1.68709 1.69790 1.70185 1.70714 1.71820 1.72565 1.73097 1.74483 1.74771 1.75497 1.76223 1.77176 1.77828 1.78524 1.79533 1.79683 1.80942 1.82060 1.82291 1.83262 1.83589 1.84577 1.86187 1.87116 1.87691 1.88880 1.90208 1.90402 1.92038 1.92262 1.93641 1.94605 1.95962 1.96166 1.96940 1.98540 1.99134 1.99757 2.00614 2.01849 2.02887 2.03365 2.04690 2.05104 2.05369 2.06043 2.07241 2.07569 2.07781 2.09020 2.09525 2.09912 2.10533 2.11049 2.11486 2.12075 2.12833 2.13684 2.14086 2.14365 2.14931 2.15839 2.16707 2.17282 2.18398 2.18796 2.19100 2.20443 2.20639 2.21283 2.22441 2.22811 2.24020 2.25601 2.27000 2.27424 2.28121 2.28651 2.29719 2.30247 2.31966 2.32626 2.32829 2.35212 2.36116 2.37069 2.38795 2.38971 2.40277 2.41253 2.42339 2.44161 2.45340 2.46539 2.48276 2.48555 2.49107 2.49859 2.50603 2.52437 2.53371 2.53574 2.54783 2.54887 2.56986 2.57398 2.58224 2.59068 2.61727 2.62477 2.65855 2.68252 2.68576 2.69541 2.70022 2.72332 2.73155 2.74374 2.76039 2.76745 2.78095 2.78639 2.79487 2.79731 2.81276 2.82134 2.82714 2.83393 2.84250 2.84766 2.85333 2.85672 2.86702 2.87595 2.88701 2.89244 2.89705 2.90509 2.91661 2.92088 2.92642 2.92690 2.93103 2.93839 2.94584 2.94908 2.95522 2.96038 2.96899 2.97138 2.97482 2.98001 2.98150 2.98485 2.99235 2.99829 3.00525 3.00971 3.01631 3.01834 3.03205 3.04329 3.06332 3.07015 3.07702 3.08725 3.09374 3.10077 3.10724 3.11595 3.12100 3.12971 3.13482 3.14890 3.15604 3.16496 3.16842 3.18511 3.19135 3.19651 3.20309 3.21126 3.22159 3.22658 3.23233 3.24092 3.24576 3.25435 3.25745 3.26817 3.27641 3.27972 3.28459 3.28651 3.30093 3.30614 3.31193 3.32550 3.33260 3.33662 3.34067 3.35003 3.35864 3.37415 3.37827 3.38251 3.39865 3.40236 3.41126 3.41342 3.42269 3.42436 3.43129 3.44194 3.45129 3.45252 3.45945 3.47359 3.47609 3.48535 3.48675 3.49473 3.49946 3.50895 3.52020 3.52778 3.53484 3.54861 3.56187 3.57093 3.57352 3.57762 3.59416 3.60091 3.60432 3.61754 3.62999 3.63255 3.64116 3.65287 3.66428 3.68340 3.69808 3.70043 3.70348 3.72296 3.73294 3.73520 3.73761 3.76207 3.76950 3.77628 3.78623 3.79490 3.80179 3.81283 3.83147 3.84440 3.84976 3.85496 3.86961 3.87449 3.88874 3.89783 3.90874 3.91282 3.92437 3.92909 3.94693 3.95117 3.95792 3.97003 3.97593 3.99681 4.00404 4.01329 4.01906 4.04762 4.05674 4.06105 4.07926 4.08855 4.09268 4.10245 4.10988 4.11763 4.12882 4.14257 4.15913 4.16760 4.18235 4.19263 4.20641 4.21963 4.23538 4.25221 4.25362 4.26274 4.27503 4.28117 4.29280 4.30130 4.30827 4.31174 4.32351 4.32895 4.33748 4.34328 4.34675 4.35155 4.35514 4.35727 4.35950 4.37081 4.37737 4.37920 4.38828 4.39301 4.40060 4.40647 4.41358 4.41706 4.42828 4.43561 4.43992 4.45439 4.45798 4.46953 4.47782 4.48531 4.49705 4.50152 4.50833 4.52827 4.53967 4.54416 4.54871 4.55597 4.56889 4.57043 4.57743 4.58568 4.60319 4.61609 4.62131 4.63056 4.63991 4.65013 4.65152 4.65777 4.67227 4.68429 4.69747 4.71883 4.72978 4.73648 4.74326 4.75786 4.78212 4.78628 4.79637 4.80799 4.82936 4.83333 4.85274 4.86104 4.89463 4.90043 4.93564 4.94720 4.95194 4.96607 4.98841 5.00509 5.01745 5.07513 5.09004 5.09874 5.15811 5.15890 5.17468 5.19035 5.20728 5.24175 5.24929 5.26498 5.28040 5.29422 5.35427 5.39124 5.41473 5.42448 5.44053 5.46108 5.49431 5.50707 5.51442 5.54447 5.56167 5.60935 5.62509 5.64619 5.66507 5.69756 5.70332 5.73253 5.75061 5.76238 5.77274 5.78350 5.79689 5.80701 5.81033 5.81289 5.82334 5.83166 5.84943 5.85398 5.86020 5.89000 5.91402 5.92629 5.96113 5.97127 5.99284 6.04184 6.08595 6.11458 6.14249 6.21792 6.30404 6.31760 6.38583 6.44253 6.48174 6.58656 6.62833 6.64860 6.89543 6.97342 7.10871 7.15255 7.15725 7.20557 7.20678 7.22338 7.22963 7.25314 7.28174 7.28401 7.28557 7.29502 7.30044 7.30629 7.32773 7.34180 7.34269 7.35940 7.38708 7.39095 7.39990 7.40951 7.41808 7.44897 7.46746 7.47497 7.48605 7.48984 7.51624 7.54032 7.56369 7.59290 7.59683 7.63604 7.64226 7.65191 7.67716 7.68194 7.69425 7.71560 7.72270 7.73803 7.75304 7.76603 7.79954 7.83772 7.84773 7.85215 7.89126 7.89559 7.91017 7.94290 7.94766 7.96974 7.98237 7.99758 8.01595 8.03579 8.05065 8.07119 8.07722 8.09462 8.12371 8.15306 8.17898 8.20115 8.23378 8.24166 8.29855 8.32033 8.35561 8.37305 8.39535 8.40601 8.44294 8.46997 8.53644 8.57100 8.59057 8.65147 8.70487 8.74516 8.78479 9.02543 9.43674 10.11600 10.18448 10.40528 10.47844 10.49446 10.58484 10.68703 10.74528 10.79211 10.84772 10.96605 11.03027 11.21960 11.39377 11.43290 12.20607 14.48455 14.50103 14.53006 14.57012 14.68102 14.69772 14.86912 14.95056 15.12856 15.16086 24.16227 24.33565 24.36914 24.38855 24.42192 24.43101 24.52344 24.61079 24.61779 24.99998 25.01224 25.14624 25.18543 25.39749 25.42766 25.43052 25.81325 26.12106 26.93088 28.46160 36.12698 36.16404 36.22284 50.32023 50.47208 216.13611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.548238 -0.894877 -0.765599 -0.704838 -0.311200 -0.826604 0.516287 0.529576 0.506433 -0.268835 -0.471953 -0.451897 0.082342 -0.240419 -0.555547 0.150751 -0.427225 0.541382 0.214809 0.587494 0.514914 -0.488882 -0.108053 0.158465 0.165016 0.160849 0.152355 0.150652 0.151272 0.160698 0.153183 0.239077 0.162648 0.147660 0.158062 0.152648 0.279877 0.191959 0.185354 0.156382 0.166017 0.161808 0.166195 -0.00000 3.2291 5.6891 2.0624 6.8590 -115.5764 -139.8775 -149.1857 3.6259 9.3492 -0.5848 19.3035 -4.9976 -14.3059 3.6259 9.3492 -0.5848 102.1850 29.6698 12.0122 5.2894 93.8578 2.3855 18.0456 3.4392 -7.3239 1.3416 -8642.7110 -2148.7143 -678.3050 268.1414 242.9208 8.0769 -8.0901 0.0576 15.0614 -2101.2798 -1798.1347 -504.5663 15.1844 32.1395 28.2986 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ05 APULGAR 2021-12-23T00:00:00.000 0 Single Point furametpyr/ CONF14 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1435.1942915 RMSD=1.043e-09 Dipole=1.0491876,-0.9178273,-2.3106182 Quadrupole=13.2158728,-7.3025188,-5.913354,3.1258566,-8.330324,3.4028785 PG=C01 [X(C17H20Cl1N3O2)] 0 3.0657820735 -1.2703643946 -2.1667481073 0 -3.3799649187 1.6698225968 0.9683876221 0 0.4772092058 -0.2829304203 1.5961834156 0 0.2348015122 -0.452274123 -0.6591278513 0 4.524930387 0.1243834886 -0.4070333268 0 4.4928332641 0.7831835488 0.7818435958 0 -4.2943292161 0.564564343 0.7303956153 0 -3.4547460115 -0.3977994097 -0.0825861049 0 -2.0024715343 1.2592555067 0.781318543 0 -2.1163382724 -0.0156086684 -0.0213155643 0 -5.4986243075 1.1160017043 -0.0248835034 0 -4.7041354926 -0.0548347063 2.0724698508 0 -1.1487528041 -0.7827193409 -0.6733033055 0 -3.8665132925 -1.5112301833 -0.8035658683 0 -1.2512417357 2.4032032363 0.1166324223 0 -1.5561859008 -1.8993581453 -1.4147310168 0 -2.9010281324 -2.2561427542 -1.4847157112 0 0.9784201739 -0.2627981677 0.4697574162 0 2.418110849 0.0066860614 0.2886862331 0 3.2371700193 0.7140161308 1.2145724453 0 3.3054537994 -0.3455686818 -0.7261888599 0 2.8431536082 1.3502555302 2.5060117563 0 5.7770200265 -0.0497863289 -1.1311292985 0 -1.5551887958 1.0430984096 1.7577295361 0 -6.2204724936 0.3205053991 -0.2281284839 0 -5.1850640241 1.5571806045 -0.9738813372 0 -5.994627634 1.8848962441 0.573778917 0 -5.2314418301 0.6861926394 2.6797066871 0 -3.822034081 -0.3950924205 2.6210485241 0 -5.3644210712 -0.9122676944 1.9144280418 0 -4.912944705 -1.7919864714 -0.8460305941 0 -0.1860661074 2.1802540595 0.0347561055 0 -1.6507514219 2.5938870614 -0.8831062216 0 -1.3629322043 3.3090215174 0.7182759662 0 -0.8060526068 -2.4906873456 -1.9286424146 0 -3.193085265 -3.1246210023 -2.0645109551 0 0.7090028696 -0.5035528197 -1.5498171766 0 1.9750963033 2.0005442411 2.3747904637 0 2.5705132567 0.5940630623 3.2459431342 0 3.6752030373 1.9411518418 2.894087154 0 5.6564140602 0.2600314775 -2.1696433178 0 6.5211402035 0.5787317975 -0.647425505 0 6.096590293 -1.0931503264 -1.0923750662