Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF6 octanol EM64L-G16RevC.01 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 82 82 602 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H22ClN3O)] C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 285.6436999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0597,2.6607,-1.517;-2.4184,-.4664,1.8572;-1.2693,-2.5718,.1167;-1.0019,-2.9652,1.3659;.6138,-3.6424,-.0209;-2.3579,-.3597,.45;-3.6132,.4715,.0263;-1.0454,.3321,-.0143;-2.4391,-1.7696,-.1716;-4.9118,-.2707,.3666;-3.6336,1.8068,.781;-3.6086,.7638,-1.4771;.1257,.2649,.9722;1.3672,.8606,.3717;-.2974,-2.9791,-.6983;2.314,.057,-.2583;1.5888,2.2354,.4002;.1373,-3.6025,1.2362;3.4497,.5991,-.8417;2.7171,2.7979,-.1774;3.6409,1.9705,-.7962;-1.2286,1.3891,-.2157;-.7306,-.0809,-.9776;-3.3054,-2.3134,.2037;-2.523,-1.7149,-1.2552;-5.0637,-1.1634,-.2435;-5.7687,.3806,.1776;-4.9545,-.567,1.4155;-4.5067,2.3874,.4739;-2.7586,2.4267,.5761;-3.6998,1.6723,1.8605;-3.6724,-.1405,-2.0859;-4.4771,1.3735,-1.7351;-2.7267,1.3187,-1.8004;.3429,-.7593,1.2788;-.1363,.8078,1.882;-1.8843,-1.2185,2.1488;-.2977,-2.7823,-1.7592;2.174,-1.0177,-.2898;.8731,2.8864,.8888;.6368,-4.0543,2.0791;4.176,-.0446,-1.3198;2.8733,3.8678,-.1384; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2609223/Gau-40208.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2609223/" chk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF6/opt-b #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 tebuconazole CONF6 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 14 14 14 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 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 2 2 2 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 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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7347 1.4125 0.9674 1.3367 1.4473 1.3322 1.3117 1.315 1.3449 1.5641 1.5546 1.543 1.5339 1.534 1.5316 1.5327 1.0915 1.0944 1.0895 1.0882 1.092 1.0928 1.0908 1.0926 1.0917 1.0899 1.092 1.0921 1.0909 1.5022 1.0909 1.0915 1.3924 1.3929 1.079 1.3872 1.0843 1.3868 1.0839 1.079 1.3853 1.0818 1.386 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 109.5936 120.7299 109.6181 129.5835 102.964 102.7661 106.0003 111.5461 109.2716 111.1171 109.5256 109.314 111.2404 109.8745 111.4018 107.5054 108.2202 108.4724 115.6815 110.1381 109.7378 106.8338 109.2847 104.5526 112.5598 107.3 106.771 111.0475 111.0539 107.8651 112.9156 109.703 112.2047 106.3502 108.0468 107.3059 109.5639 113.0338 112.3759 106.6225 107.1837 107.7394 112.8913 109.6374 112.9791 106.5148 107.65 106.7919 110.9026 111.9758 109.3455 108.668 109.5329 106.2924 120.9256 120.9758 118.0803 110.159 123.065 126.7733 121.4312 119.8318 118.7341 121.4165 119.8049 118.7769 114.4921 121.8853 123.6225 119.077 120.1973 120.7249 119.0831 120.2325 120.6835 119.5452 119.5423 120.9118 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 158.9969 -79.9272 41.0537 -177.3483 -0.0816 66.6928 -55.768 -171.2007 -109.9658 127.5734 12.1406 0.2397 179.6812 177.1908 -3.3677 -0.102 -179.9485 -0.2796 -179.6953 0.2405 -179.916 -63.9355 54.9895 175.2246 174.7122 -66.3628 53.8722 53.8386 172.7636 -67.0014 23.1145 -98.1237 147.2999 141.1603 19.922 -94.6544 -97.8417 140.9201 26.3437 -67.5889 52.736 172.7593 176.7014 -62.9737 57.0496 54.7408 175.0656 -64.911 -68.6548 172.9195 53.7458 171.011 52.5852 -66.5884 54.0365 -64.3893 176.4371 179.4338 60.6838 -61.5297 -59.3714 -178.1214 59.6651 57.4382 -61.3118 176.4746 63.3911 -178.0356 -59.0571 -59.2018 59.3714 178.3499 -175.551 -56.9777 62.0008 175.1862 53.6126 -63.9229 -61.8154 176.611 59.0755 50.7656 -70.8081 171.6564 -95.0313 83.3853 28.4631 -153.1203 144.1887 -37.3947 178.5793 -2.0471 0.118 179.4916 -178.5506 1.9347 -0.09 -179.6048 -0.1101 179.5583 -179.4903 0.1781 0.0548 -179.5928 179.5744 -0.0732 179.7826 0.0722 0.116 -179.5944 -179.7556 -0.0451 -0.1096 179.6009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 623 A 602 A 949 623 1846.9110979544 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= 602 RedAO= T EigKep= 1.03D-06 NBF= 602 NBsUse= 600 1.00D-06 EigRej= 9.64D-07 NBFU= 600 Berny optimization. local minimum Step number 14 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00280 0.00327 0.00334 0.00355 0.00449 0.00758 0.01245 0.01400 0.01505 0.01606 0.01942 0.02197 0.02221 0.02231 0.02249 0.02268 0.02270 0.02275 0.02278 0.02599 0.02645 0.02742 0.03457 0.04371 0.04541 0.04558 0.04709 0.04997 0.05147 0.05230 0.05279 0.05306 0.05340 0.05436 0.05636 0.05654 0.05660 0.06185 0.07048 0.07831 0.08809 0.09052 0.09393 0.09960 0.12689 0.12785 0.13015 0.14792 0.14981 0.15410 0.15894 0.15978 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16020 0.16072 0.16099 0.16210 0.16503 0.18404 0.19146 0.21253 0.21994 0.22111 0.22832 0.23351 0.23440 0.24726 0.25001 0.25615 0.26442 0.27401 0.28992 0.29066 0.29131 0.29710 0.30104 0.31180 0.32123 0.33292 0.34264 0.34329 0.34477 0.34504 0.34572 0.34623 0.34625 0.34669 0.34710 0.34764 0.34793 0.34867 0.35073 0.35217 0.35488 0.35543 0.35567 0.35769 0.35782 0.36124 0.36218 0.38950 0.41734 0.43125 0.43288 0.46948 0.47385 0.47932 0.48858 0.49769 0.51316 0.53046 0.54177 0.56630 0.62078 0.63754 -1.59605773e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 D110 D111 D112 D113 D114 3.34656 2.72196 1.83176 2.57210 2.75870 2.53728 2.50273 2.51014 2.56763 2.98237 2.94476 2.92910 2.91593 2.91635 2.91349 2.91289 2.06025 2.06763 2.05606 2.05671 2.06593 2.06720 2.06436 2.06747 2.06489 2.06229 2.06646 2.06744 2.06395 2.85347 2.05946 2.06439 2.64393 2.64516 2.03858 2.63490 2.05057 2.63350 2.05093 2.03973 2.62703 2.04677 2.62863 2.04685 1.90004 2.10753 1.90961 2.26469 1.79675 1.79916 1.84875 1.93913 1.89051 1.94313 1.91660 1.92371 1.93804 1.91231 1.94238 1.87877 1.89318 1.89759 2.02693 1.91282 1.89698 1.86448 1.90661 1.84777 1.97222 1.86515 1.86284 1.92189 1.93522 1.90362 1.96134 1.91030 1.94506 1.86739 1.89396 1.88258 1.90740 1.96485 1.94402 1.87458 1.88460 1.88546 1.96227 1.90494 1.96210 1.86984 1.88706 1.87334 1.93282 1.94711 1.89951 1.90208 1.91595 1.86509 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-0.00000 -0.00001 -0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 3.34660 2.72197 1.83176 2.57211 2.75870 2.53727 2.50271 2.51015 2.56762 2.98237 2.94474 2.92910 2.91594 2.91634 2.91348 2.91288 2.06025 2.06764 2.05606 2.05672 2.06593 2.06721 2.06436 2.06748 2.06490 2.06229 2.06646 2.06745 2.06396 2.85349 2.05946 2.06438 2.64393 2.64517 2.03858 2.63492 2.05057 2.63351 2.05094 2.03973 2.62704 2.04677 2.62864 2.04685 1.90004 2.10753 1.90958 2.26473 1.79678 1.79917 1.84874 1.93912 1.89054 1.94306 1.91666 1.92371 1.93811 1.91228 1.94237 1.87875 1.89320 1.89756 2.02692 1.91281 1.89700 1.86449 1.90661 1.84775 1.97222 1.86512 1.86286 1.92190 1.93524 1.90361 1.96136 1.91030 1.94506 1.86737 1.89396 1.88257 1.90741 1.96484 1.94402 1.87456 1.88460 1.88547 1.96229 1.90494 1.96209 1.86983 1.88706 1.87334 1.93283 1.94712 1.89950 1.90209 1.91593 1.86510 2.10946 2.10918 2.06391 1.92378 2.14397 2.21543 2.11802 2.08782 2.07732 2.11820 2.08771 2.07727 1.99545 2.12823 2.15950 2.07341 2.10600 2.10377 2.07323 2.10637 2.10358 2.08174 2.08185 2.11959 2.79025 -1.38048 0.73488 -3.09427 -0.00320 1.20588 -0.91070 -2.94560 -1.87371 2.29289 0.25799 0.00539 -3.14026 3.09050 -0.05515 0.00003 -3.13943 -0.00500 3.14086 0.00308 -3.14069 -1.16962 0.90346 3.00258 3.00366 -1.20644 0.89268 0.86823 2.94131 -1.24275 0.49299 -1.62109 2.65032 2.54903 0.43495 -1.57683 -1.60279 2.56631 0.55453 -1.18792 0.89622 3.00467 3.08381 -1.11523 0.99321 0.93694 3.02108 -1.15366 -1.24417 2.96690 0.88604 2.94587 0.87375 -1.20711 0.89552 -1.17659 3.02573 3.08270 1.00130 -1.11962 -1.09104 3.11074 0.98982 0.95647 -1.12493 3.03734 1.01940 3.09162 -1.11508 -1.11770 0.95452 3.03101 3.12720 -1.08377 0.99272 3.09341 0.97150 -1.08215 -1.05011 3.11117 1.05751 0.94108 -1.18083 3.04870 -1.66589 1.43659 0.48230 -2.69841 2.51945 -0.66125 3.10402 -0.04446 0.00055 3.13525 -3.10355 0.04210 -0.00008 -3.13761 -0.00191 3.13551 -3.13665 0.00077 0.00098 -3.13668 3.13854 0.00088 3.14089 0.00285 0.00346 -3.13457 -3.14043 -0.00239 -0.00277 3.13527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.000524 0.000164 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.278640e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7709 1.4404 0.9693 1.3611 1.4598 1.3427 1.3244 1.3283 1.3587 1.5782 1.5583 1.55 1.543 1.5433 1.5418 1.5414 1.0902 1.0941 1.088 1.0884 1.0932 1.0939 1.0924 1.0941 1.0927 1.0913 1.0935 1.094 1.0922 1.51 1.0898 1.0924 1.3991 1.3998 1.0788 1.3943 1.0851 1.3936 1.0853 1.0794 1.3902 1.0831 1.391 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D109 D110 D111 D112 D113 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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51.3176 -67.4066 173.3684 176.6242 57.3677 -64.1515 -62.5166 178.2269 56.7077 54.7973 -64.4593 174.0215 58.4007 177.1305 -63.8955 -64.0416 54.6883 173.6623 179.1719 -62.0983 56.8757 177.2386 55.6634 -62.0022 -60.1672 178.2576 60.592 53.9207 -67.6544 174.6799 -95.4378 82.3221 27.6435 -154.5966 144.3636 -37.8766 177.8477 -2.5479 0.031 179.6355 -177.8206 2.4126 -0.0035 -179.7703 -0.1095 179.6511 -179.7162 0.0444 0.0554 -179.7187 179.8235 0.0495 179.9597 0.1637 0.1988 -179.5972 -179.9332 -0.1371 -0.1588 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0531163165 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0597,2.6607,-1.517;-2.4184,-.4664,1.8572;-1.2693,-2.5718,.1167;-1.0019,-2.9652,1.3659;.6138,-3.6424,-.0209;-2.3579,-.3597,.45;-3.6132,.4715,.0263;-1.0453,.3321,-.0143;-2.4391,-1.7696,-.1716;-4.9118,-.2707,.3666;-3.6336,1.8068,.781;-3.6086,.7638,-1.4771;.1257,.2649,.9722;1.3672,.8605,.3717;-.2975,-2.9791,-.6983;2.3139,.057,-.2583;1.5888,2.2354,.4002;.1373,-3.6025,1.2362;3.4497,.5991,-.8417;2.7171,2.7979,-.1775;3.6409,1.9704,-.7962;-1.2286,1.3891,-.2157;-.7306,-.0809,-.9776;-3.3054,-2.3134,.2037;-2.523,-1.7149,-1.2552;-5.0637,-1.1634,-.2435;-5.7687,.3806,.1776;-4.9545,-.567,1.4155;-4.5067,2.3874,.4739;-2.7586,2.4267,.5761;-3.6998,1.6723,1.8605;-3.6724,-.1405,-2.0859;-4.4771,1.3735,-1.7351;-2.7267,1.3186,-1.8004;.3429,-.7593,1.2788;-.1363,.8078,1.882;-1.8843,-1.2185,2.1488;-.2977,-2.7823,-1.7592;2.174,-1.0177,-.2898;.8731,2.8864,.8888;.6368,-4.0543,2.0791;4.1759,-.0446,-1.3198;2.8733,3.8678,-.1384; 0.000000 8.779824 0.000000 8.372871 2.963464 0.000000 8.758147 2.914065 1.336653 0.000000 7.857105 4.775783 2.170573 2.234301 0.000000 8.246970 1.412542 2.487829 3.076711 4.452952 0.000000 9.077155 2.378965 3.842307 4.519300 5.898642 1.564051 0.000000 6.704645 2.454608 2.915470 3.574768 4.306938 1.554631 2.571996 0.000000 8.813039 2.411416 1.447338 2.420443 3.584673 1.543024 2.537795 2.526777 0.000000 10.562772 2.911602 4.315666 4.852435 6.484663 2.556833 1.533897 3.931658 2.941261 0.000000 9.032349 2.793263 5.020237 5.480846 6.955360 2.535873 1.533985 3.083193 3.889119 2.474163 0.000000 8.873562 3.748041 4.374754 5.364958 6.274071 2.557409 1.531605 2.982743 3.080657 2.483501 2.487522 0.000000 6.023311 2.791116 3.274841 3.443816 4.060926 2.613642 3.862303 1.532663 3.467801 5.101995 4.067754 4.493734 0.000000 4.521302 4.277626 4.335591 4.608419 4.582397 3.920658 5.007578 2.499745 4.658420 6.380125 5.105988 5.309122 1.502247 0.000000 7.821614 4.164452 1.332202 2.181086 1.314981 3.524978 4.840065 3.462916 2.515310 5.455460 6.018585 5.057662 3.673309 4.319639 0.000000 3.987840 5.209970 4.459947 4.771430 4.078316 4.743546 5.948472 3.379358 5.092663 7.260117 6.286091 6.087857 2.519029 1.392401 4.028811 0.000000 3.987936 5.047763 5.599863 5.889897 5.973014 4.723695 5.505676 3.276120 5.708854 6.967021 5.253753 5.718667 2.520096 1.392917 5.652993 2.388488 0.000000 8.428396 4.092895 2.072186 1.311729 1.344900 4.166452 5.668051 4.294537 3.460984 6.111449 6.609572 6.360623 3.876337 4.709409 2.078344 4.512548 6.073453 0.000000 2.701526 6.546287 5.765656 6.115141 5.167872 6.026286 7.117254 4.578390 6.382617 8.493043 7.366483 7.088804 3.801447 2.424368 5.183230 1.387192 2.771815 5.739631 0.000000 2.701997 6.416289 6.694191 7.030416 6.776905 6.009991 6.747420 4.501451 6.888321 8.240940 6.498667 6.770692 3.801770 2.424304 6.537090 2.771576 1.386801 7.044075 2.410955 0.000000 1.734675 7.049322 6.750962 7.112709 6.424060 6.554972 7.452910 5.025562 7.165473 8.917581 7.445286 7.380733 4.288644 2.786636 6.326021 2.389835 2.390104 6.889347 1.385335 1.385951 0.000000 6.546247 3.025788 3.975036 4.638208 5.361793 2.185578 2.566536 1.091527 3.383029 4.081654 2.636622 2.765257 2.123544 2.713476 4.492414 3.784985 3.005552 5.374898 4.785701 4.189893 4.938319 0.000000 6.429252 3.321652 2.773497 3.726226 3.925195 2.182624 3.102030 1.094427 2.533828 4.396065 3.883752 3.040713 2.157494 2.666088 2.943719 3.131431 3.555755 4.249168 4.237465 4.562340 4.832285 1.729026 0.000000 9.883208 2.632969 2.054204 2.661088 4.144454 2.185308 2.807476 3.486301 1.089536 2.603841 4.173412 3.519424 4.360142 5.651172 3.210042 6.116317 6.684589 3.818285 7.430165 7.908353 8.222047 4.265893 3.606825 0.000000 8.758525 3.355091 2.046422 3.278196 3.883032 2.184375 2.758840 2.813120 1.088187 3.228405 4.216877 2.715117 3.987022 4.940990 2.619406 5.246834 5.937333 4.104417 6.418618 6.998993 7.196223 3.520070 2.441219 1.760306 0.000000 10.896316 3.449200 4.063322 4.725980 6.199126 2.906644 2.202172 4.293789 2.694728 1.091953 3.452132 2.711664 5.518022 6.769949 5.120648 7.477949 7.498165 5.931999 8.714539 8.731464 9.268053 4.606983 4.526213 2.148100 2.789809 0.000000 11.194919 3.842325 5.381898 5.943813 7.547235 3.500888 2.162719 4.727547 3.978983 1.092809 2.637619 2.747947 5.948924 7.154736 6.479985 8.100904 7.590997 7.201809 9.277235 8.830619 9.592558 4.667398 5.189456 3.650572 4.120591 1.748838 0.000000 10.922562 2.576301 4.391645 4.623522 6.521308 2.778082 2.192551 4.258434 3.208250 1.090786 2.789675 3.456844 5.166960 6.564442 5.654640 7.484749 7.190220 5.930634 8.779877 8.527275 9.230987 4.513270 4.879021 2.690406 3.789831 1.766397 1.758759 0.000000 9.775245 3.797199 5.933070 6.459820 7.926082 3.487758 2.160867 4.055067 4.687496 2.690866 1.092599 2.692441 5.119882 6.070028 6.920375 7.244887 6.097869 7.617459 8.260395 7.264802 8.256566 3.495446 4.739041 4.859402 4.873792 3.665105 2.389043 3.132931 0.000000 8.096990 3.182247 5.235754 5.725532 6.968697 2.817832 2.203521 2.769604 4.274343 3.457733 1.091728 2.775520 3.626226 4.417778 6.074856 5.660545 4.355116 6.720995 6.625185 5.539772 6.560819 2.011014 3.579744 4.786043 4.534503 4.344443 3.661460 3.806402 1.751597 0.000000 9.439986 2.493196 5.192295 5.387904 7.098771 2.814113 2.194033 3.515234 4.191157 2.734197 1.089862 3.460293 4.171885 5.343241 6.305491 6.577489 5.515323 6.552536 7.718124 6.826226 7.812331 3.240004 4.465965 4.334358 4.750330 3.785317 2.963297 2.605127 1.756465 1.762022 0.000000 9.188023 4.150471 4.066547 5.198499 5.907494 2.864685 2.199837 3.378783 2.799891 2.750961 3.465911 1.091954 4.893020 5.695551 4.623111 6.262188 6.285316 6.126491 7.267668 7.287129 7.720304 3.436439 3.144136 3.177771 2.118933 2.525137 3.128867 3.753055 3.693079 3.809385 4.342916 0.000000 9.625795 4.530867 5.411532 6.365365 7.349548 3.502865 2.159336 3.977832 4.059292 2.703651 2.688930 1.092095 5.453924 6.233668 6.122956 7.073409 6.488285 7.408211 8.014547 7.497528 8.193917 3.586322 4.089695 4.327326 3.686145 3.000837 2.512544 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2.701930 1.093245 3.462956 2.702541 5.554297 6.791657 5.136770 7.488389 7.513598 6.014986 8.714098 8.735160 9.258489 4.627159 4.467652 2.208890 2.723325 0.000000 11.221802 3.869330 5.399939 5.983660 7.585047 3.513788 2.168388 4.749454 3.981741 1.093917 2.630748 2.789856 6.011834 7.201122 6.503464 8.135849 7.628507 7.250232 9.299449 8.853723 9.603338 4.703322 5.156892 3.649348 4.111905 1.758091 0.000000 10.966363 2.604648 4.318489 4.586990 6.474086 2.757667 2.192454 4.257228 3.109510 1.092413 2.818081 3.469203 5.212647 6.602256 5.585754 7.520525 7.219054 5.903847 8.810311 8.551077 9.249478 4.522911 4.824792 2.549323 3.670798 1.774003 1.767250 0.000000 9.776880 3.808626 5.970057 6.519621 7.978962 3.501999 2.166554 4.079476 4.711008 2.730409 1.094058 2.686584 5.217135 6.129027 6.958415 7.284610 6.138806 7.684026 8.275524 7.276057 8.253089 3.514960 4.708842 4.865752 4.905441 3.682875 2.412897 3.209742 0.000000 8.140448 3.101654 5.247180 5.737166 6.996825 2.796071 2.206928 2.791693 4.281463 3.471807 1.092695 2.814246 3.701656 4.476412 6.100117 5.712603 4.399116 6.744212 6.666169 5.569323 6.585873 2.036393 3.586966 4.756035 4.585941 4.352452 3.672274 3.811882 1.762427 0.000000 9.579213 2.480278 5.206832 5.418825 7.146344 2.832999 2.191075 3.597593 4.177598 2.712432 1.091318 3.471411 4.348121 5.499432 6.335443 6.732062 5.647022 6.603717 7.861084 6.944254 7.933234 3.306512 4.507601 4.257789 4.750126 3.771217 2.896578 2.598701 1.767779 1.767227 0.000000 9.039598 4.171051 4.085106 5.252851 5.914225 2.835063 2.204394 3.282409 2.838026 2.803693 3.483733 1.093522 4.796061 5.571234 4.615410 6.098725 6.180152 6.166294 7.091525 7.161544 7.555686 3.388498 2.963257 3.294356 2.152852 2.558920 3.236555 3.777580 3.714421 3.820673 4.349167 0.000000 9.631657 4.567597 5.453829 6.435791 7.408220 3.519234 2.163404 4.006260 4.089850 2.677859 2.744313 1.094044 5.515156 6.276257 6.164871 7.071016 6.553103 7.483340 7.997472 7.538000 8.191013 3.669620 4.042192 4.364602 3.716641 2.914456 2.516480 3.721140 2.466594 3.179560 3.718898 1.760008 0.000000 7.878835 4.115912 4.727533 5.758509 6.406701 2.878006 2.203262 2.677870 3.645964 3.476690 2.750187 1.092195 4.156027 4.670845 5.219840 5.419076 4.929385 6.621443 6.269601 5.846461 6.441589 2.222067 2.582351 4.328144 3.279421 3.755809 3.757843 4.347985 2.993399 2.614233 3.788535 1.769634 1.761209 0.000000 6.519449 2.946037 2.581895 2.577147 3.011445 2.879759 4.382490 2.190531 3.238014 5.413556 4.878684 5.047676 1.089818 2.130321 2.846778 2.641844 3.378068 2.795772 4.021227 4.543331 4.777621 3.054052 2.569008 4.054592 3.858511 5.663366 6.374865 5.355118 5.941662 4.575489 4.945271 5.147981 6.098310 4.848667 0.000000 6.537324 2.595833 3.860835 3.797228 4.740319 2.885669 4.029142 2.157921 3.957195 5.202902 3.946543 4.879257 1.092427 2.142356 4.437997 3.354417 2.701250 4.331843 4.532025 4.067083 4.794649 2.445648 3.057223 4.666063 4.641976 5.771557 5.986568 5.095202 5.002193 3.447690 3.880342 5.342058 5.787632 4.586156 1.752645 0.000000 8.824687 0.969327 2.529372 2.145594 4.122629 1.979193 3.246662 2.794470 2.454735 3.694993 3.744127 4.516940 2.759992 4.264002 3.712833 5.088954 5.159277 3.294648 6.461114 6.516586 7.054339 3.536164 3.556903 2.623348 3.506472 4.086703 4.670419 3.240022 4.775749 3.984444 3.416970 4.736807 5.374152 4.815830 2.517925 2.588962 0.000000 7.713527 4.798269 2.130136 3.234379 2.156451 3.866260 4.993112 3.634214 2.869985 5.652513 6.248802 4.907449 3.985448 4.470109 1.078768 4.078161 5.756432 3.161450 5.122468 6.549815 6.261922 4.575582 2.880347 3.666036 2.548106 5.240950 6.624755 5.973387 7.055523 6.245242 6.693573 4.266178 5.922771 4.925708 3.476467 4.966304 4.494020 0.000000 4.876619 5.221828 3.873290 4.256071 3.152369 4.688664 6.017187 3.521860 4.717735 7.192099 6.628871 6.122204 2.733414 2.153101 3.184020 1.085113 3.389119 3.821145 2.142354 3.872770 3.377379 4.170402 3.151114 5.704337 4.844220 7.250186 8.113440 7.380604 7.581261 6.130729 6.966694 6.003334 7.190339 5.640114 2.429809 3.667543 4.872418 3.264555 0.000000 4.876856 4.731794 5.891870 6.140199 6.561808 4.581799 5.194179 3.314320 5.806435 6.648615 4.702246 5.512849 2.733628 2.153779 6.158819 3.389160 1.085307 6.510180 3.872795 2.141808 3.377664 2.790028 3.883965 6.668976 6.148577 7.295112 7.177619 6.820522 5.475626 3.721344 4.952779 6.148385 6.250681 4.768494 3.717599 2.527005 5.002405 6.334768 4.291180 0.000000 9.027211 4.777457 3.141673 2.105108 2.154050 5.095224 6.616886 5.220301 4.485034 6.990950 7.433331 7.440092 4.483701 5.322695 3.147197 5.196438 6.615103 1.079377 6.385590 7.595548 7.478032 6.248278 5.343352 4.715031 5.194118 6.900095 8.074435 6.614056 8.472022 7.491028 7.247849 7.202331 8.456695 7.596387 3.407108 4.806800 3.847268 4.175851 4.391485 7.015858 0.000000 2.872394 7.437362 6.292566 6.725733 5.396886 6.826071 7.942359 5.420136 7.007269 9.273192 8.359084 7.765434 4.687930 3.416991 5.478100 2.158179 3.870613 6.190266 1.083104 3.406008 2.153071 5.697811 4.961241 8.047211 6.954744 9.369074 10.086699 9.580749 9.203287 7.643016 8.812033 7.697976 8.740464 7.027999 4.714857 5.466956 7.200612 5.273141 2.473229 4.955871 6.620369 0.000000 2.873194 7.101083 7.703153 8.053063 7.892937 6.752883 7.337454 5.287355 7.783125 8.857553 6.928669 7.293961 4.687852 3.417287 7.605735 3.870834 2.157761 8.132805 3.405848 1.083147 2.153763 4.779245 5.456970 8.758481 7.920268 9.403901 9.349195 9.155390 7.560543 5.885448 7.321550 7.811928 7.984170 6.348818 5.491530 4.775766 7.289069 7.571441 4.955888 2.472881 8.591305 4.298291 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.041,-.5504,.491;-2.5734,-.3666,-1.4981;-2.0931,1.893,.3959;-2.2473,2.4956,-.8147;-.7852,3.6497,.4554;-2.2298,-.5614,-.113;-2.9617,-1.8867,.3326;-.6867,-.6766,.0714;-2.7781,.6399,.6986;-4.4934,-1.6998,.3346;-2.63,-3.0196,-.6616;-2.5209,-2.3223,1.7443;.1784,.0637,-.9676;1.6454,-.0724,-.6366;-1.2167,2.5927,1.1343;2.3121,.9198,.0905;2.3621,-1.2157,-1.0087;-1.4425,3.5439,-.729;3.6551,.7843,.44;3.7047,-1.3724,-.6697;4.3346,-.3657,.0547;-.3917,-1.7257,.0378;-.4262,-.3245,1.0741;-3.8315,.7937,.474;-2.6635,.4705,1.7676;-4.833,-1.0555,1.1499;-4.9787,-2.6707,.4711;-4.8457,-1.2789,-.6099;-3.0903,-3.95,-.3158;-1.5558,-3.1993,-.7496;-3.0187,-2.8013,-1.6577;-2.7157,-1.5541,2.4978;-3.0854,-3.2122,2.0378;-1.4605,-2.5803,1.7885;-.0765,1.122,-1.02;-.0183,-.3589,-1.9556;-2.4269,.5632,-1.7296;-.9335,2.3049,2.1346;1.7794,1.818,.3853;1.8677,-1.9975,-1.5763;-1.3314,4.2464,-1.541;4.1618,1.5619,.9982;4.25,-2.2597,-.9673; 0.4180802 0.1513890 0.1224608 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= 616 616 616 616 616 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 8.70D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 -1.43735200e+00 -6.99957291e-01 1.09990086e+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 7 7 7 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 1 1 0.012704047 0.006192588 -0.006486620 -0.001437153 -0.000326439 0.014300534 -0.007663853 0.005300438 -0.007991168 -0.007123936 0.000721381 0.017431802 0.012706505 -0.006602146 -0.003315201 0.000394947 0.001222374 -0.011886210 -0.002605863 0.001460315 -0.000974956 0.001831624 0.003964017 -0.003614411 -0.006617721 -0.001966341 -0.004020059 -0.005699800 -0.002709856 0.000901187 -0.000346034 0.006134391 0.002624418 -0.000074790 0.001594765 -0.006451043 0.001395602 -0.002352616 0.003481412 -0.001210951 -0.000681870 0.001528311 0.000018318 0.003126279 -0.016349025 -0.000352558 -0.005525193 -0.000338900 -0.003113133 0.003353973 0.002138143 0.009292713 -0.008038950 0.012326129 0.002801551 -0.003599880 -0.002048198 -0.000150173 0.005037762 0.000569860 -0.006312812 -0.003068499 0.003090034 -0.000116829 -0.000626510 0.001124003 -0.000440450 -0.001648657 0.000843013 0.000698490 0.000885347 0.001579048 0.000751109 0.000737060 -0.000095500 0.000617961 -0.000700868 -0.000760744 -0.000404496 0.001150174 -0.000276750 0.001239350 -0.000206373 0.001168433 -0.001158853 0.000118589 -0.000826397 0.001151698 -0.000250231 -0.000214994 0.000391102 -0.001731640 0.001143366 0.000086686 -0.001372127 0.000163900 -0.001445616 0.000721841 0.000358659 0.000974557 0.000720179 0.000311292 -0.000958974 -0.000808930 -0.000751952 -0.001201576 0.000455662 0.000423652 0.001437588 -0.001542747 0.000496702 -0.000373689 0.000531410 0.000228536 -0.000630021 -0.000729357 0.000138549 -0.001061259 0.000317620 0.000592230 0.000173303 -0.000170369 0.000398272 0.001114798 -0.000131183 -0.000676847 0.000718591 0.001044616 -0.000282509 0.017431802 0.004280665 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1322.95896483100 -1322.95898776243 -0.000022931429 -1322.95898791596 -0.000000153530 -1322.95898795750 -0.000000041541 -1322.95898796473 -0.000000007234 -1322.95898796675 -0.000000002017 -1322.95898796664 0.000000000104 -1322.95898796674 -0.000000000094 -1322.95898796666 0.000000000079 -1322.95898796681 -0.000000000151 -1322.95898797 10 1.318000786154e+03 -6.766501262632e+03 2.291668876460e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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) PT177111.100S 2021-08-16T05:30:47.000 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 N N N 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 H H 0.339886 -0.284284 0.201951 -0.251410 -0.206103 0.460200 0.507182 -0.623828 -0.640466 -0.565583 -0.573598 -0.572004 -0.813067 0.859210 -0.102211 -0.301524 -0.640195 -0.054660 -0.651142 -0.500229 0.565896 0.167447 0.182110 0.219597 0.199577 0.147357 0.154649 0.167484 0.153537 0.148309 0.161297 0.151266 0.160989 0.158727 0.156278 0.177884 0.300371 0.191289 0.174584 0.154507 0.174029 0.171394 0.173297 -0.00000 -101.55564 -19.11989 -14.41061 -14.35097 -14.31817 -10.24667 -10.23880 -10.23705 -10.22941 -10.21738 -10.18665 -10.18614 -10.18575 -10.18546 -10.18006 -10.17958 -10.16780 -10.16582 -10.15275 -10.14948 -10.14806 -9.47019 -7.23458 -7.22514 -7.22484 -1.09447 -1.02580 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Cl O N N N 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 H H 0.331557 -0.308099 0.189467 -0.257521 -0.214013 0.799714 0.412158 -0.833996 -0.666266 -0.555062 -0.584126 -0.578913 -0.816855 0.909435 -0.105522 -0.478917 -0.669096 -0.055742 -0.826824 -0.413807 0.829938 0.170939 0.188546 0.223618 0.201702 0.149378 0.156310 0.169190 0.153518 0.150300 0.160799 0.152608 0.161511 0.160783 0.147304 0.181561 0.302230 0.197283 0.174567 0.157927 0.179371 0.177161 0.175886 -0.00000 -1.44182907e+00 -7.18434246e-01 1.13735576e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6648 -1.8261 2.8909 5.0122 -155.7145 -141.3153 -133.2296 0.4844 -12.1180 -0.3471 -12.2947 2.1045 10.1902 0.4844 -12.1180 -0.3471 -120.7558 -57.6518 11.0607 7.7018 3.6452 25.7959 -4.6678 16.2098 -25.0965 16.1209 -8861.2025 -3089.9046 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-0.000001375 -0.000002756 -0.000003084 -0.000002788 -0.000002778 0.000003418 -0.000000322 -0.000000354 0.000000356 -0.000001618 0.000000634 0.000000435 0.000000805 -0.000002975 0.000001820 0.000000216 0.000001434 0.000004201 0.000000325 0.000000531 0.000000309 0.000000330 -0.000000323 -0.000005008 0.000002027 -0.000000543 0.000004357 0.000000686 0.000003826 -0.000001527 0.000003160 0.000001676 -0.000003611 0.000002519 -0.000000332 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0418,2.7849,-1.5847;-2.4339,-.4184,1.8869;-1.2863,-2.5947,.1926;-1.0366,-2.9949,1.4693;.6137,-3.6812,.0951;-2.3643,-.3422,.4502;-3.6244,.4941,-.0007;-1.0393,.3351,-.0123;-2.4576,-1.781,-.119;-4.9312,-.2752,.285;-3.6775,1.817,.7923;-3.5696,.8215,-1.5063;.1682,.1805,.9332;1.3989,.822,.3382;-.2912,-3.0093,-.6078;2.3267,.0626,-.3829;1.6174,2.1997,.4541;.1135,-3.6422,1.3577;3.4435,.652,-.9742;2.7263,2.8098,-.1291;3.6271,2.0234,-.8397;-1.2021,1.405,-.1439;-.7747,-.0512,-1.0012;-3.3197,-2.2946,.3015;-2.5479,-1.764,-1.2035;-5.0663,-1.129,-.3842;-5.7863,.3897,.1317;-4.9662,-.6337,1.3163;-4.5175,2.4196,.4341;-2.7711,2.4152,.6714;-3.8231,1.6362,1.8586;-3.5156,-.0772,-2.127;-4.481,1.3555,-1.7909;-2.7233,1.4626,-1.7626;.381,-.8676,1.143;-.0695,.653,1.889;-1.8908,-1.1626,2.188;-.2701,-2.8076,-1.6674;2.1823,-1.0083,-.4817;.9136,2.8093,1.0118;.5979,-4.0965,2.2086;4.1577,.0526,-1.5253;2.887,3.8763,-.0287; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF6 octanol EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0418,2.7849,-1.5847;-2.4339,-.4184,1.8869;-1.2863,-2.5947,.1926;-1.0366,-2.9949,1.4693;.6137,-3.6812,.0951;-2.3643,-.3422,.4502;-3.6244,.4941,-.0007;-1.0393,.3351,-.0123;-2.4576,-1.781,-.119;-4.9312,-.2752,.285;-3.6775,1.817,.7923;-3.5696,.8215,-1.5063;.1682,.1805,.9332;1.3989,.822,.3382;-.2912,-3.0093,-.6078;2.3267,.0626,-.3829;1.6174,2.1997,.4541;.1135,-3.6422,1.3577;3.4435,.652,-.9742;2.7263,2.8098,-.1291;3.6271,2.0234,-.8397;-1.2021,1.405,-.1439;-.7747,-.0512,-1.0012;-3.3197,-2.2946,.3015;-2.5479,-1.764,-1.2035;-5.0663,-1.129,-.3842;-5.7863,.3896,.1317;-4.9662,-.6337,1.3163;-4.5175,2.4196,.4341;-2.7711,2.4152,.6714;-3.8231,1.6362,1.8586;-3.5156,-.0772,-2.127;-4.481,1.3555,-1.7909;-2.7233,1.4626,-1.7626;.381,-.8676,1.143;-.0695,.653,1.889;-1.8908,-1.1626,2.188;-.2701,-2.8076,-1.6674;2.1823,-1.0083,-.4817;.9136,2.8093,1.0118;.5979,-4.0965,2.2086;4.1577,.0526,-1.5253;2.887,3.8763,-.0287; Optimization tebuconazole CONF6 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 14 14 14 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 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 2 2 2 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 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF6/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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7709 1.4404 0.9693 1.3611 1.4598 1.3427 1.3244 1.3283 1.3587 1.5782 1.5583 1.55 1.543 1.5433 1.5418 1.5414 1.0902 1.0941 1.088 1.0884 1.0932 1.0939 1.0924 1.0941 1.0927 1.0913 1.0935 1.094 1.0922 1.51 1.0898 1.0924 1.3991 1.3998 1.0788 1.3943 1.0851 1.3936 1.0853 1.0794 1.3902 1.0831 1.391 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 108.8641 120.7528 109.4125 129.7573 102.9464 103.0844 105.9256 111.1041 108.318 111.3333 109.8129 110.2205 111.0418 109.5672 111.2904 107.6454 108.4713 108.7238 116.1344 109.5966 108.6888 106.8268 109.2407 105.8695 112.9996 106.8652 106.733 110.1164 110.8801 109.0696 112.3763 109.4524 111.4437 106.9934 108.5161 107.8637 109.2862 112.5778 111.384 107.4054 107.9796 108.0289 112.43 109.1452 112.4203 107.1338 108.1207 107.3342 110.7426 111.5614 108.8338 108.981 109.7756 106.8617 120.8636 120.8467 118.2531 110.2237 122.8405 126.9352 121.3535 119.6234 119.0219 121.3641 119.6172 119.0183 114.3321 121.938 123.7299 118.7984 120.665 120.5362 118.7878 120.6857 120.526 119.2753 119.2815 121.4429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D110 D111 D112 D113 D114 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 159.8642 -79.0956 42.1048 -177.2928 -0.1918 69.0922 -52.1799 -168.7722 -107.3503 131.3776 14.7853 0.3162 -179.9207 177.075 -3.1618 0.0092 -179.8743 -0.2889 179.96 0.1732 -179.9457 -67.0142 51.7643 172.0389 172.094 -69.1275 51.1471 49.7424 168.5209 -71.2045 28.2384 -92.8893 151.8432 146.0448 24.917 -90.3504 -91.8391 147.0332 31.7657 -68.0697 51.3447 172.1498 176.6849 -63.9007 56.9043 53.6751 173.0895 -66.1054 -71.2757 170.0002 50.7751 168.7954 50.0712 -69.1538 51.3176 -67.4066 173.3684 176.6242 57.3677 -64.1515 -62.5166 178.2269 56.7077 54.7973 -64.4593 174.0215 58.4007 177.1305 -63.8955 -64.0416 54.6883 173.6623 179.1719 -62.0983 56.8757 177.2386 55.6634 -62.0022 -60.1672 178.2576 60.592 53.9207 -67.6544 174.6799 -95.4378 82.3221 27.6435 -154.5966 144.3636 -37.8766 177.8477 -2.5479 0.031 179.6355 -177.8206 2.4126 -0.0035 -179.7703 -0.1095 179.6511 -179.7162 0.0444 0.0554 -179.7187 179.8235 0.0495 179.9597 0.1637 0.1988 -179.5972 -179.9332 -0.1371 -0.1588 179.6373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00156 0.00288 0.00323 0.00378 0.00429 0.00457 0.00599 0.00992 0.01393 0.01590 0.01727 0.01737 0.01767 0.02026 0.02248 0.02412 0.02554 0.02642 0.02867 0.02906 0.03710 0.03722 0.03840 0.04237 0.04354 0.04429 0.04475 0.04514 0.04560 0.04589 0.04630 0.04709 0.04745 0.05024 0.05306 0.05613 0.05849 0.06807 0.07343 0.07474 0.07641 0.08141 0.08321 0.08854 0.10919 0.10973 0.11224 0.11525 0.11683 0.11782 0.11817 0.11902 0.12362 0.12604 0.13035 0.13416 0.14071 0.14341 0.14390 0.14608 0.14980 0.15048 0.15661 0.17112 0.17785 0.17845 0.18147 0.18554 0.18809 0.19011 0.19488 0.20167 0.20451 0.22231 0.22988 0.23659 0.24676 0.24761 0.25698 0.26537 0.26881 0.27191 0.27678 0.28343 0.29216 0.31028 0.31771 0.32430 0.32905 0.33023 0.33087 0.33252 0.33311 0.33368 0.33544 0.33578 0.33853 0.34139 0.34284 0.34344 0.34536 0.34621 0.35180 0.35326 0.35363 0.35572 0.35921 0.36077 0.36935 0.37201 0.37367 0.40635 0.40855 0.41665 0.45143 0.46108 0.46194 0.47463 0.50005 0.50178 0.50725 0.56438 Angle between quadratic step and forces= 79.60 degrees. 1 2 0.00058074 0.00000021 0.00000013 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 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 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 D110 D111 D112 D113 D114 3.34656 2.72196 1.83176 2.57210 2.75870 2.53728 2.50273 2.51014 2.56763 2.98237 2.94476 2.92910 2.91593 2.91635 2.91349 2.91289 2.06025 2.06763 2.05606 2.05671 2.06593 2.06720 2.06436 2.06747 2.06489 2.06229 2.06646 2.06744 2.06395 2.85347 2.05946 2.06439 2.64393 2.64516 2.03858 2.63490 2.05057 2.63350 2.05093 2.03973 2.62703 2.04677 2.62863 2.04685 1.90004 2.10753 1.90961 2.26469 1.79675 1.79916 1.84875 1.93913 1.89051 1.94313 1.91660 1.92371 1.93804 1.91231 1.94238 1.87877 1.89318 1.89759 2.02693 1.91282 1.89698 1.86448 1.90661 1.84777 1.97222 1.86515 1.86284 1.92189 1.93522 1.90362 1.96134 1.91030 1.94506 1.86739 1.89396 1.88258 1.90740 1.96485 1.94402 1.87458 1.88460 1.88546 1.96227 1.90494 1.96210 1.86984 1.88706 1.87334 1.93282 1.94711 1.89951 1.90208 1.91595 1.86509 2.10947 2.10917 2.06391 1.92377 2.14397 2.21544 2.11802 2.08782 2.07732 2.11820 2.08771 2.07726 1.99547 2.12822 2.15949 2.07342 2.10600 2.10375 2.07324 2.10636 2.10358 2.08175 2.08185 2.11958 2.79016 -1.38048 0.73487 -3.09434 -0.00335 1.20589 -0.91071 -2.94563 -1.87362 2.29297 0.25805 0.00552 -3.14021 3.09054 -0.05518 0.00016 -3.13940 -0.00504 3.14089 0.00302 -3.14064 -1.16962 0.90346 3.00265 3.00361 -1.20650 0.89268 0.86817 2.94124 -1.24275 0.49285 -1.62122 2.65016 2.54896 0.43488 -1.57691 -1.60289 2.56621 0.55442 -1.18804 0.89613 3.00458 3.08373 -1.11528 0.99317 0.93681 3.02098 -1.15376 -1.24400 2.96706 0.88619 2.94604 0.87391 -1.20696 0.89566 -1.17647 3.02585 3.08267 1.00126 -1.11965 -1.09112 3.11065 0.98974 0.95639 -1.12503 3.03725 1.01928 3.09151 -1.11519 -1.11774 0.95449 3.03098 3.12714 -1.08382 0.99267 3.09340 0.97151 -1.08214 -1.05012 3.11118 1.05753 0.94109 -1.18079 3.04874 -1.66570 1.43679 0.48247 -2.69822 2.51962 -0.66107 3.10403 -0.04447 0.00054 3.13523 -3.10355 0.04211 -0.00006 -3.13758 -0.00191 3.13550 -3.13664 0.00077 0.00097 -3.13668 3.13851 0.00086 3.14089 0.00286 0.00347 -3.13456 -3.14043 -0.00239 -0.00277 3.13526 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -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 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 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0.00005 0.00005 0.00008 0.00007 0.00007 0.00013 0.00011 0.00010 0.00013 0.00011 0.00010 0.00009 0.00006 0.00006 -0.00115 -0.00112 -0.00111 -0.00108 -0.00113 -0.00110 0.00005 0.00009 0.00001 0.00006 -0.00006 -0.00007 -0.00003 -0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00009 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00003 -0.00000 -0.00000 -0.00001 0.00004 0.00000 0.00005 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00000 -0.00000 -0.00004 -0.00002 0.00007 0.00003 0.00001 -0.00001 -0.00001 0.00005 -0.00008 0.00005 -0.00000 0.00005 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00003 -0.00000 -0.00003 0.00003 0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00002 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00011 -0.00009 -0.00003 0.00014 -0.00016 -0.00018 -0.00014 -0.00037 -0.00040 -0.00036 -0.00013 -0.00003 0.00006 0.00017 -0.00011 -0.00004 0.00006 -0.00005 0.00004 -0.00003 0.00003 0.00003 -0.00003 0.00009 0.00009 0.00003 0.00011 0.00011 0.00005 0.00022 0.00020 0.00023 0.00016 0.00014 0.00017 0.00016 0.00014 0.00018 0.00017 0.00017 0.00015 0.00012 0.00012 0.00010 0.00019 0.00019 0.00017 -0.00011 -0.00010 -0.00009 -0.00010 -0.00009 -0.00008 -0.00007 -0.00006 -0.00005 0.00007 0.00011 0.00008 0.00011 0.00014 0.00011 0.00012 0.00015 0.00012 0.00014 0.00012 0.00012 0.00007 0.00005 0.00005 0.00008 0.00007 0.00007 0.00013 0.00011 0.00010 0.00013 0.00011 0.00010 0.00009 0.00006 0.00006 -0.00115 -0.00112 -0.00111 -0.00108 -0.00113 -0.00110 0.00005 0.00009 0.00001 0.00006 -0.00006 -0.00007 -0.00003 -0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 3.34665 2.72197 1.83177 2.57212 2.75869 2.53725 2.50270 2.51015 2.56762 2.98239 2.94473 2.92908 2.91595 2.91634 2.91348 2.91288 2.06025 2.06764 2.05606 2.05672 2.06593 2.06721 2.06437 2.06748 2.06490 2.06229 2.06646 2.06745 2.06396 2.85351 2.05946 2.06439 2.64392 2.64519 2.03858 2.63495 2.05057 2.63350 2.05094 2.03974 2.62702 2.04676 2.62865 2.04685 1.90004 2.10750 1.90959 2.26476 1.79678 1.79917 1.84875 1.93912 1.89056 1.94306 1.91665 1.92371 1.93809 1.91229 1.94238 1.87875 1.89321 1.89756 2.02694 1.91281 1.89701 1.86450 1.90660 1.84773 1.97222 1.86513 1.86286 1.92192 1.93522 1.90359 1.96136 1.91031 1.94507 1.86736 1.89395 1.88256 1.90741 1.96485 1.94403 1.87455 1.88459 1.88547 1.96230 1.90495 1.96209 1.86981 1.88706 1.87334 1.93285 1.94713 1.89950 1.90207 1.91591 1.86509 2.10948 2.10916 2.06390 1.92377 2.14399 2.21542 2.11803 2.08783 2.07731 2.11821 2.08770 2.07727 1.99545 2.12823 2.15950 2.07340 2.10599 2.10378 2.07322 2.10637 2.10359 2.08174 2.08183 2.11961 2.79015 -1.38059 0.73478 -3.09437 -0.00320 1.20573 -0.91089 -2.94577 -1.87398 2.29257 0.25770 0.00538 -3.14024 3.09060 -0.05502 0.00005 -3.13944 -0.00498 3.14084 0.00306 -3.14068 -1.16958 0.90349 3.00262 3.00370 -1.20641 0.89272 0.86828 2.94136 -1.24270 0.49307 -1.62103 2.65040 2.54912 0.43502 -1.57674 -1.60273 2.56636 0.55460 -1.18787 0.89631 3.00473 3.08385 -1.11515 0.99327 0.93699 3.02117 -1.15359 -1.24410 2.96697 0.88610 2.94594 0.87382 -1.20704 0.89559 -1.17652 3.02580 3.08275 1.00136 -1.11958 -1.09101 3.11079 0.98985 0.95651 -1.12487 3.03737 1.01942 3.09163 -1.11506 -1.11767 0.95454 3.03103 3.12722 -1.08375 0.99274 3.09353 0.97162 -1.08204 -1.04998 3.11129 1.05763 0.94119 -1.18073 3.04880 -1.66686 1.43567 0.48136 -2.69930 2.51848 -0.66217 3.10407 -0.04438 0.00056 3.13529 -3.10361 0.04204 -0.00009 -3.13762 -0.00190 3.13553 -3.13668 0.00075 0.00098 -3.13667 3.13853 0.00088 3.14087 0.00284 0.00344 -3.13460 -3.14042 -0.00239 -0.00276 3.13527 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.002782 0.000581 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.761800e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1833.9303265543 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 -0.0531234073 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.842980 0.000000 8.493693 2.987298 0.000000 8.926323 2.960698 1.361098 0.000000 8.014940 4.810922 2.190941 2.254554 0.000000 8.292741 1.440398 2.510362 3.136620 4.488162 0.000000 9.102709 2.411009 3.878785 4.586034 5.950188 1.578201 0.000000 6.741903 2.473747 2.947265 3.644728 4.344473 1.558301 2.590054 0.000000 8.901435 2.425012 1.459840 2.452703 3.617987 1.550014 2.559602 2.549613 0.000000 10.598049 2.970301 4.321298 4.895677 6.510227 2.573021 1.543045 3.950615 2.923890 0.000000 9.089079 2.782353 5.053742 5.530615 7.009349 2.550253 1.543265 3.131040 3.906907 2.491251 0.000000 8.832639 3.786899 4.446307 5.462186 6.351258 2.575788 1.541754 2.978407 3.151804 2.503091 2.507236 0.000000 6.072410 2.835355 3.219569 3.438325 3.976615 2.630663 3.918541 1.541433 3.442282 5.160580 4.181812 4.509243 0.000000 4.563017 4.315925 4.347992 4.666854 4.577570 3.940787 5.045430 2.510935 4.675139 6.424663 5.192860 5.299812 1.509993 0.000000 7.935189 4.186591 1.342671 2.206844 1.328309 3.539809 4.873699 3.478357 2.537911 5.459093 6.059718 5.121491 3.572164 4.293016 0.000000 4.028215 5.295931 4.521763 4.908252 4.144746 4.781607 5.979005 3.397298 5.134014 7.296367 6.364677 6.050115 2.530836 1.399107 4.042361 0.000000 4.028099 5.031902 5.611226 5.921001 5.976727 4.723922 5.531046 3.279077 5.725345 7.002638 5.319409 5.713760 2.531182 1.399756 5.648358 2.402273 0.000000 8.617062 4.142765 2.101023 1.324386 1.358732 4.225283 5.738190 4.361729 3.500770 6.159232 6.670406 6.456946 3.846579 4.756123 2.104217 4.653401 6.099703 0.000000 2.734318 6.623843 5.854320 6.272284 5.284620 6.062004 7.136386 4.595760 6.439976 8.519376 7.428699 7.035223 3.819412 2.435518 5.242799 1.394331 2.787523 5.913304 0.000000 2.735101 6.411946 6.738918 7.099948 6.829834 6.015420 6.760945 4.507506 6.924448 8.265889 6.545408 6.744439 3.819127 2.435562 6.572401 2.787699 1.393587 7.118048 2.425891 0.000000 1.770925 7.080412 6.821559 7.229432 6.518922 6.569408 7.458376 5.030938 7.212217 8.932649 7.487496 7.326724 4.301550 2.792093 6.382370 2.396715 2.396672 7.019497 1.390167 1.391014 0.000000 6.554832 2.994343 4.014699 4.689287 5.405921 2.180949 2.591875 1.090237 3.424508 4.112506 2.678340 2.793094 2.130162 2.708831 4.531110 3.783096 2.989775 5.427735 4.778915 4.172045 4.918123 0.000000 6.497287 3.350939 2.855908 3.851962 4.038128 2.172122 3.069106 1.094143 2.569554 4.356690 3.890093 2.971190 2.164422 2.698337 3.023052 3.164480 3.592554 4.387359 4.276453 4.604631 4.868853 1.743027 0.000000 9.963542 2.611145 2.058285 2.658368 4.175784 2.178616 2.821534 3.494791 1.088020 2.583622 4.156198 3.611155 4.323235 5.655014 3.241813 6.156827 6.678044 3.836448 7.486647 7.924255 8.258621 4.285943 3.634112 0.000000 8.856658 3.372522 2.056833 3.308021 3.918885 2.188517 2.775744 2.846198 1.088365 3.179962 4.252368 2.796477 3.965311 4.964003 2.645401 5.269881 5.983982 4.143702 6.464206 7.063351 7.253084 3.602277 2.473642 1.772596 0.000000 10.905574 3.548527 4.094972 4.812024 6.245442 2.935242 2.204667 4.300959 2.701930 1.093245 3.462956 2.702541 5.554297 6.791657 5.136770 7.488389 7.513598 6.014986 8.714098 8.735160 9.258489 4.627159 4.467652 2.208890 2.723325 0.000000 11.221802 3.869330 5.399939 5.983660 7.585047 3.513788 2.168388 4.749454 3.981741 1.093917 2.630748 2.789856 6.011834 7.201122 6.503464 8.135849 7.628507 7.250232 9.299449 8.853723 9.603338 4.703322 5.156892 3.649348 4.111905 1.758091 0.000000 10.966363 2.604648 4.318489 4.586990 6.474086 2.757667 2.192454 4.257228 3.109510 1.092413 2.818081 3.469203 5.212647 6.602256 5.585754 7.520525 7.219054 5.903847 8.810311 8.551077 9.249478 4.522911 4.824792 2.549323 3.670798 1.774003 1.767250 0.000000 9.776880 3.808626 5.970057 6.519621 7.978962 3.501999 2.166554 4.079476 4.711008 2.730409 1.094058 2.686584 5.217135 6.129027 6.958415 7.284610 6.138806 7.684026 8.275524 7.276057 8.253089 3.514960 4.708842 4.865752 4.905441 3.682875 2.412897 3.209742 0.000000 8.140448 3.101654 5.247180 5.737166 6.996825 2.796071 2.206928 2.791693 4.281463 3.471807 1.092695 2.814246 3.701656 4.476412 6.100117 5.712603 4.399116 6.744212 6.666169 5.569323 6.585873 2.036393 3.586966 4.756035 4.585941 4.352452 3.672274 3.811882 1.762427 0.000000 9.579213 2.480278 5.206832 5.418825 7.146344 2.832999 2.191075 3.597593 4.177598 2.712432 1.091318 3.471411 4.348121 5.499432 6.335443 6.732062 5.647022 6.603717 7.861084 6.944254 7.933234 3.306512 4.507601 4.257789 4.750126 3.771217 2.896578 2.598701 1.767779 1.767227 0.000000 9.039598 4.171051 4.085106 5.252851 5.914225 2.835063 2.204394 3.282409 2.838026 2.803693 3.483733 1.093522 4.796061 5.571234 4.615410 6.098725 6.180152 6.166294 7.091525 7.161544 7.555686 3.388498 2.963257 3.294356 2.152852 2.558920 3.236555 3.777580 3.714421 3.820673 4.349167 0.000000 9.631657 4.567597 5.453829 6.435791 7.408220 3.519234 2.163404 4.006260 4.089850 2.677859 2.744313 1.094044 5.515156 6.276257 6.164871 7.071016 6.553103 7.483340 7.997472 7.538000 8.191013 3.669620 4.042192 4.364602 3.716641 2.914456 2.516480 3.721140 2.466594 3.179560 3.718898 1.760008 0.000000 7.878835 4.115912 4.727533 5.758509 6.406701 2.878006 2.203262 2.677870 3.645964 3.476690 2.750187 1.092195 4.156027 4.670845 5.219840 5.419076 4.929385 6.621443 6.269601 5.846461 6.441589 2.222067 2.582351 4.328144 3.279421 3.755809 3.757843 4.347985 2.993399 2.614233 3.788535 1.769634 1.761209 0.000000 6.519449 2.946037 2.581895 2.577147 3.011445 2.879759 4.382490 2.190531 3.238014 5.413556 4.878684 5.047676 1.089818 2.130321 2.846778 2.641844 3.378068 2.795772 4.021227 4.543331 4.777621 3.054052 2.569008 4.054592 3.858511 5.663366 6.374865 5.355118 5.941662 4.575489 4.945271 5.147981 6.098310 4.848667 0.000000 6.537324 2.595833 3.860835 3.797228 4.740319 2.885669 4.029142 2.157921 3.957195 5.202902 3.946543 4.879257 1.092427 2.142356 4.437997 3.354417 2.701250 4.331843 4.532025 4.067083 4.794649 2.445648 3.057223 4.666063 4.641976 5.771557 5.986568 5.095202 5.002193 3.447690 3.880342 5.342058 5.787632 4.586156 1.752645 0.000000 8.824687 0.969327 2.529372 2.145594 4.122629 1.979193 3.246662 2.794470 2.454735 3.694993 3.744127 4.516940 2.759992 4.264002 3.712833 5.088954 5.159277 3.294648 6.461114 6.516586 7.054339 3.536164 3.556903 2.623348 3.506472 4.086703 4.670419 3.240022 4.775749 3.984444 3.416970 4.736807 5.374152 4.815830 2.517925 2.588962 0.000000 7.713527 4.798269 2.130136 3.234379 2.156451 3.866260 4.993112 3.634214 2.869985 5.652513 6.248802 4.907449 3.985448 4.470109 1.078768 4.078161 5.756432 3.161450 5.122468 6.549815 6.261922 4.575582 2.880347 3.666036 2.548106 5.240950 6.624755 5.973387 7.055523 6.245242 6.693573 4.266178 5.922771 4.925708 3.476467 4.966304 4.494020 0.000000 4.876619 5.221828 3.873290 4.256071 3.152369 4.688664 6.017187 3.521860 4.717735 7.192099 6.628871 6.122204 2.733414 2.153101 3.184020 1.085113 3.389119 3.821145 2.142354 3.872770 3.377379 4.170402 3.151114 5.704337 4.844220 7.250186 8.113440 7.380604 7.581261 6.130729 6.966694 6.003334 7.190339 5.640114 2.429809 3.667543 4.872418 3.264555 0.000000 4.876856 4.731794 5.891870 6.140199 6.561808 4.581799 5.194179 3.314320 5.806435 6.648615 4.702246 5.512849 2.733628 2.153779 6.158819 3.389160 1.085307 6.510180 3.872795 2.141808 3.377664 2.790028 3.883965 6.668976 6.148577 7.295112 7.177619 6.820522 5.475626 3.721344 4.952779 6.148385 6.250681 4.768494 3.717599 2.527005 5.002405 6.334768 4.291180 0.000000 9.027211 4.777457 3.141673 2.105108 2.154050 5.095224 6.616886 5.220301 4.485034 6.990950 7.433331 7.440092 4.483701 5.322695 3.147197 5.196438 6.615103 1.079377 6.385590 7.595548 7.478032 6.248278 5.343352 4.715031 5.194118 6.900095 8.074435 6.614056 8.472022 7.491028 7.247849 7.202331 8.456695 7.596387 3.407108 4.806800 3.847268 4.175851 4.391485 7.015858 0.000000 2.872394 7.437362 6.292566 6.725733 5.396886 6.826071 7.942359 5.420136 7.007269 9.273192 8.359084 7.765434 4.687930 3.416991 5.478100 2.158179 3.870613 6.190266 1.083104 3.406008 2.153071 5.697811 4.961241 8.047211 6.954744 9.369074 10.086699 9.580749 9.203287 7.643016 8.812033 7.697976 8.740464 7.027999 4.714857 5.466956 7.200612 5.273141 2.473229 4.955871 6.620369 0.000000 2.873194 7.101083 7.703153 8.053063 7.892937 6.752883 7.337454 5.287355 7.783125 8.857553 6.928669 7.293961 4.687852 3.417287 7.605735 3.870834 2.157761 8.132805 3.405848 1.083147 2.153763 4.779245 5.456970 8.758481 7.920268 9.403901 9.349195 9.155390 7.560543 5.885448 7.321550 7.811928 7.984170 6.348818 5.491530 4.775766 7.289069 7.571441 4.955888 2.472881 8.591305 4.298291 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.041,-.5504,.491;-2.5734,-.3666,-1.4981;-2.0931,1.893,.3959;-2.2473,2.4956,-.8147;-.7852,3.6497,.4554;-2.2298,-.5614,-.113;-2.9617,-1.8867,.3326;-.6867,-.6766,.0714;-2.7781,.6399,.6986;-4.4934,-1.6998,.3346;-2.63,-3.0196,-.6616;-2.5209,-2.3223,1.7443;.1784,.0637,-.9676;1.6454,-.0724,-.6366;-1.2167,2.5927,1.1343;2.3121,.9198,.0905;2.3621,-1.2157,-1.0087;-1.4425,3.5439,-.729;3.6551,.7843,.44;3.7047,-1.3724,-.6697;4.3346,-.3657,.0547;-.3917,-1.7257,.0378;-.4262,-.3245,1.0741;-3.8315,.7937,.474;-2.6635,.4705,1.7676;-4.833,-1.0555,1.1499;-4.9787,-2.6707,.4711;-4.8457,-1.2789,-.6099;-3.0903,-3.95,-.3158;-1.5558,-3.1993,-.7496;-3.0187,-2.8013,-1.6577;-2.7157,-1.5541,2.4978;-3.0854,-3.2122,2.0378;-1.4605,-2.5803,1.7885;-.0765,1.122,-1.02;-.0183,-.3589,-1.9556;-2.4269,.5632,-1.7296;-.9335,2.3049,2.1346;1.7794,1.818,.3853;1.8677,-1.9975,-1.5763;-1.3314,4.2464,-1.541;4.1618,1.5619,.9982;4.25,-2.2597,-.9673; 0.4180802 0.1513890 0.1224608 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 8.70D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95898796682 -1322.95898796673 0.000000000094 -1322.95898797 2 1.318000785989e+03 -6.766501263590e+03 2.291668877584e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. 13305 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 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= 4.26D-14 1.00D-09 XBig12= 2.27D+02 7.54D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 3.80D+01 1.17D+00. 129 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 2.59D-01 3.99D-02. 129 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.06D-03 2.29D-03. 129 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 2.84D-06 2.00D-04. 106 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 5.60D-09 7.92D-06. 39 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 8.31D-12 2.34D-07. 3 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 8.55D-15 9.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 793 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.926 9.927 303.723 24.047 13.134 254.166 357.059 9.544 332.630 33.063 18.242 293.586 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT151288.500S 2021-08-16T08:08:54.000 -101.55564 -19.11989 -14.41061 -14.35097 -14.31817 -10.24667 -10.23880 -10.23705 -10.22941 -10.21738 -10.18665 -10.18614 -10.18575 -10.18546 -10.18006 -10.17958 -10.16780 -10.16582 -10.15275 -10.14948 -10.14806 -9.47019 -7.23458 -7.22514 -7.22484 -1.09447 -1.02580 -0.91669 -0.89355 -0.85694 -0.84524 -0.82166 -0.78471 -0.75901 -0.75104 -0.72144 -0.68230 -0.67902 -0.66465 -0.63944 -0.62260 -0.61575 -0.60103 -0.58072 -0.54269 -0.53336 -0.52508 -0.50913 -0.48328 -0.47922 -0.46834 -0.46462 -0.46070 -0.44790 -0.43929 -0.43267 -0.43135 -0.42423 -0.41943 -0.41244 -0.40224 -0.39336 -0.38137 -0.37856 -0.37382 -0.36765 -0.36075 -0.35908 -0.35320 -0.34784 -0.33814 -0.33055 -0.32575 -0.32193 -0.31932 -0.31706 -0.30052 -0.29790 -0.28373 -0.27374 -0.26653 -0.24369 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0.43210 0.43619 0.44040 0.44931 0.44988 0.45627 0.46049 0.46300 0.46873 0.48430 0.48824 0.49514 0.50515 0.51086 0.52037 0.52697 0.53685 0.54033 0.54700 0.55218 0.56033 0.56481 0.56933 0.57371 0.57963 0.58460 0.58815 0.59507 0.60094 0.60610 0.60830 0.62152 0.62388 0.62858 0.64052 0.64432 0.64826 0.64975 0.66428 0.66752 0.67312 0.67963 0.68136 0.68344 0.69043 0.69586 0.70204 0.70554 0.71005 0.71154 0.71556 0.72004 0.72680 0.72911 0.72930 0.73390 0.74851 0.75019 0.75606 0.76260 0.76426 0.77042 0.77467 0.77900 0.78294 0.78944 0.80229 0.80554 0.81420 0.81935 0.82404 0.83061 0.84347 0.84830 0.85571 0.85764 0.85881 0.86427 0.86753 0.87723 0.87892 0.88329 0.89185 0.89744 0.91382 0.91993 0.92606 0.93954 0.94269 0.94952 0.95710 0.96326 0.96555 0.97978 0.98295 1.00021 1.01069 1.01448 1.02354 1.02497 1.04638 1.05044 1.06069 1.07587 1.07758 1.08922 1.09564 1.11022 1.12014 1.12619 1.13733 1.14529 1.15029 1.15850 1.17272 1.18394 1.20833 1.21286 1.21751 1.23657 1.23818 1.25693 1.27411 1.29145 1.30100 1.30776 1.32154 1.33670 1.34556 1.35725 1.36217 1.37915 1.40628 1.41435 1.41911 1.43675 1.44274 1.45269 1.46560 1.47618 1.49073 1.49393 1.50085 1.50666 1.51064 1.51598 1.52910 1.53303 1.54173 1.55082 1.55537 1.56205 1.56522 1.57985 1.58335 1.59525 1.59772 1.61643 1.61974 1.62470 1.63665 1.64148 1.65144 1.66021 1.67025 1.67756 1.68137 1.69065 1.69550 1.69994 1.70280 1.70929 1.71642 1.72636 1.73065 1.73737 1.75642 1.76131 1.77088 1.77907 1.78057 1.79118 1.79739 1.80379 1.81479 1.82266 1.82925 1.83438 1.85067 1.85690 1.86714 1.87163 1.88681 1.89298 1.89472 1.90779 1.91727 1.92723 1.93326 1.94621 1.96442 1.97452 1.97662 1.98059 1.98772 2.00176 2.00839 2.02858 2.03352 2.04423 2.05513 2.06412 2.07385 2.08631 2.10106 2.11163 2.13193 2.14468 2.14664 2.15677 2.16968 2.18799 2.19944 2.21433 2.22176 2.24458 2.25533 2.26118 2.27330 2.27657 2.29323 2.29787 2.30612 2.31590 2.33027 2.33400 2.34755 2.37181 2.37614 2.40146 2.40889 2.41601 2.43148 2.44062 2.44728 2.45599 2.46407 2.47452 2.48038 2.49797 2.51371 2.53119 2.53516 2.54440 2.54699 2.55406 2.56376 2.57729 2.57927 2.58579 2.59345 2.60632 2.62107 2.63067 2.63284 2.64210 2.64938 2.66315 2.67244 2.67633 2.67994 2.68878 2.70295 2.71039 2.72435 2.72696 2.74718 2.75058 2.75408 2.76366 2.76732 2.77493 2.78198 2.79030 2.79365 2.80676 2.81383 2.82459 2.83904 2.84283 2.85069 2.86837 2.88786 2.89775 2.90818 2.91290 2.92134 2.93350 2.93978 2.95218 2.95680 2.99940 3.01144 3.01427 3.02619 3.06307 3.07433 3.08619 3.09645 3.10398 3.13511 3.13858 3.14675 3.17543 3.19675 3.20403 3.21531 3.22990 3.24099 3.26841 3.29015 3.32174 3.34603 3.35985 3.39434 3.45200 3.49814 3.51044 3.55230 3.57151 3.60880 3.67557 3.68271 3.70062 3.71062 3.78689 3.79263 3.80640 3.81203 3.82237 3.83103 3.84750 3.85369 3.86175 3.87441 3.88572 3.91602 3.94624 3.97755 3.99900 4.03679 4.08126 4.13566 4.15252 4.16347 4.24910 4.26410 4.28827 4.30988 4.34129 4.38393 4.46981 4.66036 4.81334 4.84195 5.08439 5.20724 5.43395 5.48011 5.70351 9.77632 23.56327 23.75141 23.80012 23.89292 23.91384 23.94003 23.94146 23.96306 23.96842 23.99520 24.00003 24.00426 24.01484 24.07071 24.09604 24.17780 25.83114 26.12341 26.57487 35.49153 35.53393 35.67488 49.99592 215.76786 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 N N N 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 H H 0.331557 -0.308099 0.189467 -0.257521 -0.214013 0.799714 0.412158 -0.833996 -0.666266 -0.555062 -0.584126 -0.578913 -0.816855 0.909435 -0.105522 -0.478917 -0.669096 -0.055742 -0.826824 -0.413807 0.829938 0.170939 0.188546 0.223618 0.201702 0.149378 0.156310 0.169190 0.153518 0.150300 0.160799 0.152608 0.161511 0.160783 0.147304 0.181561 0.302230 0.197283 0.174567 0.157927 0.179371 0.177161 0.175886 -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 Cl O N N N C C C C C C C C C C C C C C C C 0.331557 -0.005869 0.189467 -0.257521 -0.214013 0.799714 0.412158 -0.474511 -0.240946 -0.080184 -0.119509 -0.104011 -0.487990 0.909435 0.091760 -0.304350 -0.511169 0.123629 -0.649663 -0.237921 0.829938 -0.00000 -1.44182908e+00 -7.18434240e-01 1.13735575e+00 3.38925982e+02 9.92682713e+00 3.03722513e+02 2.40472600e+01 1.31341850e+01 2.54166374e+02 -11.7678 0.0013 0.0016 0.0020 4.2411 7.1604 21.5294 28.1190 38.9901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.1432 28.0429 38.9370 67.8249 74.8505 81.6273 97.0188 115.5689 138.6670 171.5312 211.5744 228.9779 251.0409 263.5947 268.0354 292.2676 297.1634 326.3318 339.0659 352.1043 372.4741 383.3809 396.3559 408.8594 418.2142 422.1697 434.4871 440.9467 493.2635 527.2784 554.7100 559.3112 644.3287 654.4142 666.1820 691.9223 723.1877 736.6589 775.5127 786.6839 824.7220 828.2865 838.2360 862.1858 880.0445 910.5208 920.3768 936.2631 940.4568 944.2541 958.8625 966.4335 972.9188 986.8724 994.2515 1026.1128 1027.1705 1035.3810 1044.4730 1063.3950 1091.9182 1096.6283 1125.8116 1140.7003 1151.0083 1204.8094 1206.1098 1212.6689 1228.2427 1231.5500 1244.4732 1248.1280 1249.9421 1294.9031 1307.0596 1320.7683 1329.6165 1338.5369 1349.0920 1363.2036 1380.6178 1388.6718 1402.3885 1407.2722 1419.2775 1431.6761 1435.5404 1474.1862 1477.9790 1482.4378 1484.8759 1489.5397 1494.9430 1504.4232 1505.0163 1510.2637 1514.2297 1517.3343 1532.1710 1611.7373 1629.1023 3025.0867 3027.7315 3033.9549 3041.4611 3062.9106 3081.4663 3084.0953 3088.2529 3094.7786 3098.5852 3100.9461 3103.8880 3110.1158 3122.7205 3156.9082 3166.3347 3167.6509 3195.0433 3197.6236 3250.5457 3261.1185 3699.5335 6.2632 3.9123 5.4089 3.0057 4.1001 6.2799 4.4800 3.6376 4.4718 4.6842 3.6035 1.2390 2.5109 1.4158 3.2565 3.5184 1.5433 3.7953 2.3257 2.7193 3.0603 2.4951 3.3929 5.5662 2.8831 2.0491 2.1175 1.2960 2.5350 3.0575 2.9707 2.5942 6.8709 5.0222 3.7174 3.7778 4.2123 4.4203 1.4204 3.8736 2.1468 2.5291 1.2514 2.5714 1.4649 1.4101 2.1139 2.2623 1.8070 1.6955 6.6265 1.4011 1.2067 1.3679 2.8577 4.2506 3.0237 1.9612 1.5419 2.4686 2.9056 2.0976 2.4001 1.4425 1.9245 1.5652 1.1385 2.0161 2.6291 1.9555 2.3023 3.2328 2.5828 2.9246 1.6218 2.1507 1.3782 2.3983 1.4932 1.3455 1.6835 1.6607 1.2300 1.2279 1.3850 1.2462 2.2623 1.3046 1.0642 1.1461 1.1403 1.3453 1.2050 1.0628 1.1455 1.0833 1.0722 2.2755 3.2623 6.4763 5.6931 1.0358 1.0365 1.0390 1.0666 1.0652 1.1009 1.1004 1.0988 1.0940 1.0731 1.1007 1.0895 1.1008 1.0978 1.1083 1.0897 1.0901 1.0944 1.0944 1.0972 1.1011 1.0677 0.0016 0.0018 0.0048 0.0081 0.0135 0.0247 0.0248 0.0286 0.0507 0.0812 0.0950 0.0383 0.0932 0.0580 0.1378 0.1771 0.0803 0.2381 0.1575 0.1986 0.2502 0.2161 0.3140 0.5482 0.2971 0.2152 0.2355 0.1485 0.3634 0.5008 0.5386 0.4781 1.6807 1.2672 0.9720 1.0656 1.2980 1.4133 0.5033 1.4124 0.8603 1.0223 0.5181 1.1262 0.6685 0.6888 1.0550 1.1684 0.9416 0.8907 3.5896 0.7710 0.6730 0.7849 1.6644 2.6369 1.8796 1.2387 0.9910 1.6447 2.0411 1.4863 1.7923 1.1059 1.5022 1.3386 0.9758 1.7468 2.3368 1.7475 2.1008 2.9672 2.3775 2.8893 1.6324 2.2105 1.4355 2.5317 1.6012 1.4732 1.8907 1.8869 1.4253 1.4327 1.6438 1.5049 2.7469 1.6705 1.3697 1.4839 1.4813 1.7586 1.5866 1.4172 1.5287 1.4558 1.4485 3.0866 4.5122 9.9121 8.9021 5.5848 5.5981 5.6346 5.8130 5.8879 6.1588 6.1667 6.1745 6.1736 6.0706 6.2363 6.1841 6.2734 6.3074 6.5076 6.4371 6.4446 6.5821 6.5931 6.8307 6.8991 8.6095 0.2963 0.0656 0.8524 0.4896 1.7544 0.3230 6.3950 0.1105 0.6820 0.7833 1.1785 0.8531 0.2697 0.0551 2.0601 1.0673 0.9428 2.8485 4.9092 1.9026 5.7050 12.9250 17.1629 21.4730 0.3599 6.7168 23.3646 114.6025 17.5032 24.4780 30.2088 9.1621 0.0824 13.2796 51.3642 30.6559 6.7057 22.4482 13.7954 4.7021 27.1568 19.6344 0.1327 61.6713 20.4926 10.5770 18.7227 5.4809 1.5424 0.6343 13.5228 0.5137 0.0917 0.5128 41.2190 47.0454 14.6553 44.6174 12.1096 13.5804 52.1062 40.2196 25.4297 9.0427 69.9410 34.1674 0.2555 47.5879 5.2956 29.6477 18.6038 1.7929 21.3502 58.6617 8.4146 0.7747 3.9280 9.4057 4.8620 66.5610 19.2212 4.9831 8.8827 5.5441 33.1344 9.9881 9.4309 19.7689 1.7644 1.5212 1.0700 1.6358 0.7627 9.1483 8.5774 16.5060 23.2222 118.8756 103.0181 1.6263 2.0181 42.3247 40.0315 27.8717 20.7332 37.3023 19.8863 19.2500 134.9636 2.9968 3.4864 34.6275 68.1079 49.8580 38.9711 5.6782 11.5029 7.0561 3.0762 1.5556 0.5234 5.0822 256.4901 -0.03 0.18 0.05 -0.06 0.03 0.01 0.11 -0.04 0.04 0.09 0.00 0.06 0.22 -0.12 0.02 -0.03 -0.02 -0.00 -0.08 0.01 -0.01 -0.03 -0.09 -0.05 0.06 -0.01 0.04 -0.07 0.07 0.01 -0.14 0.01 -0.03 -0.08 -0.03 -0.03 -0.03 -0.15 -0.09 -0.03 -0.07 -0.06 0.19 -0.11 0.02 -0.08 0.01 -0.13 0.01 -0.08 0.05 0.15 -0.05 0.05 -0.08 0.09 -0.10 0.01 -0.00 0.08 -0.03 0.08 0.01 -0.07 -0.10 -0.03 0.02 -0.07 -0.07 0.06 0.05 0.07 0.08 -0.04 0.03 -0.03 0.08 0.02 -0.11 0.10 0.01 -0.07 0.10 0.02 -0.19 0.02 -0.05 -0.15 -0.04 -0.04 -0.14 0.04 -0.03 -0.05 -0.04 -0.01 -0.10 -0.02 -0.04 -0.09 -0.06 -0.04 -0.06 -0.16 -0.18 -0.01 -0.22 -0.06 -0.02 0.02 0.02 0.22 -0.16 -0.01 -0.12 0.02 -0.22 0.05 -0.15 0.11 0.16 -0.03 0.07 -0.12 0.16 -0.16 0.05 -0.01 0.17 0.03 -0.02 -0.04 0.03 0.02 -0.01 -0.04 0.00 0.02 -0.02 0.01 0.02 -0.06 0.02 0.06 0.00 0.01 -0.01 0.01 -0.01 -0.04 -0.00 0.02 0.03 -0.03 -0.01 -0.01 0.00 -0.03 -0.08 0.05 0.00 -0.03 -0.03 -0.01 -0.03 0.01 0.03 0.04 0.01 0.01 0.03 -0.06 0.01 0.04 0.09 0.10 -0.17 -0.06 -0.10 0.21 -0.03 0.02 0.05 0.10 0.09 -0.19 -0.06 -0.11 0.19 0.02 -0.01 -0.01 0.01 0.02 0.03 -0.02 0.03 0.03 -0.03 -0.02 -0.02 -0.05 -0.02 -0.00 -0.03 -0.03 -0.08 0.01 -0.03 -0.09 0.02 -0.03 -0.09 0.05 -0.00 -0.06 0.05 0.01 -0.00 0.08 0.01 -0.05 -0.06 -0.02 -0.03 -0.02 -0.02 -0.05 -0.02 0.01 0.00 0.02 0.03 0.05 0.01 0.04 0.03 0.02 0.02 0.00 -0.08 0.00 0.05 0.15 0.18 -0.30 -0.12 -0.17 0.37 -0.02 0.03 0.05 0.16 0.17 -0.35 -0.12 -0.19 0.33 -0.11 -0.10 0.17 -0.06 0.01 0.01 0.02 0.00 0.02 -0.06 0.03 0.04 0.00 0.02 -0.02 0.03 0.01 -0.02 0.09 -0.02 0.02 0.04 0.03 -0.11 0.05 -0.01 0.03 0.09 -0.04 0.17 0.02 0.01 -0.03 0.23 -0.04 -0.03 -0.01 0.06 -0.13 -0.01 0.07 -0.14 0.06 -0.00 -0.02 -0.00 0.08 -0.16 -0.03 0.02 -0.06 -0.07 0.04 0.02 -0.03 0.04 -0.09 -0.06 -0.02 0.02 -0.06 -0.02 0.02 0.05 0.04 -0.15 0.09 0.01 -0.12 0.04 -0.03 0.08 0.11 -0.03 0.02 0.15 -0.07 0.22 0.12 -0.06 0.18 -0.00 -0.03 0.21 0.09 -0.01 0.00 0.02 0.05 -0.15 -0.09 0.02 0.01 0.31 -0.05 0.00 0.25 -0.04 0.02 0.23 -0.05 -0.14 -0.03 0.06 -0.11 -0.03 0.07 -0.13 -0.08 0.02 0.01 0.12 -0.02 -0.04 0.02 0.11 -0.22 -0.04 0.02 -0.05 -0.13 0.06 0.03 -0.02 0.04 -0.09 -0.08 -0.06 0.09 -0.05 -0.02 0.03 0.01 -0.02 0.00 -0.02 0.01 0.01 0.01 0.05 0.03 0.06 -0.05 0.06 0.00 0.02 0.01 0.03 0.00 0.02 0.00 0.07 0.03 -0.04 0.02 -0.02 0.02 -0.08 -0.15 0.19 -0.04 0.11 -0.08 0.11 0.08 -0.02 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1322.958988 6.538E-10 6.061E-6 0.3615829 0.3820149 -1322.5769731 -1322.5760289 -1322.6477286 -4.912486,0.9565285,3.9559575,-2.1270751,10.2708711,4.7647273 C01 [X(C16H22Cl1N3O1)] -1.7308943 -0.107699 -0.9386175 -0.7980156 -0.3541643 0.3493997 -0.362848 -0.3390453 0.1725163 0.3670613 0.1783486 -0.2913652 -0.7753507 -0.0354686 -0.0545537 -0.0268838 -0.7777977 0.1558411 0.071277 0.1077223 -1.2421683 -0.5699018 0.3157713 -0.0720911 0.2775338 -0.4183333 -0.008422 -0.2301748 0.1051298 -0.0529909 -0.465041 0.0856258 0.1958909 0.0978409 -0.3931616 -0.0465006 0.4168353 -0.2755582 -0.4614255 -0.7301057 0.268527 -0.0132389 0.2128553 -0.5938104 0.0559046 -0.084449 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Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF6/op #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 tebuconazole CONF6 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 14 14 14 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 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 2 2 2 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 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 623 A 602 A 602 949 623 82 82 1833.9303265543 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 -0.0531234073 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.842980 0.000000 8.493693 2.987298 0.000000 8.926323 2.960698 1.361098 0.000000 8.014940 4.810922 2.190941 2.254554 0.000000 8.292741 1.440398 2.510362 3.136620 4.488162 0.000000 9.102709 2.411009 3.878785 4.586034 5.950188 1.578201 0.000000 6.741903 2.473747 2.947265 3.644728 4.344473 1.558301 2.590054 0.000000 8.901435 2.425012 1.459840 2.452703 3.617987 1.550014 2.559602 2.549613 0.000000 10.598049 2.970301 4.321298 4.895677 6.510227 2.573021 1.543045 3.950615 2.923890 0.000000 9.089079 2.782353 5.053742 5.530615 7.009349 2.550253 1.543265 3.131040 3.906907 2.491251 0.000000 8.832639 3.786899 4.446307 5.462186 6.351258 2.575788 1.541754 2.978407 3.151804 2.503091 2.507236 0.000000 6.072410 2.835355 3.219569 3.438325 3.976615 2.630663 3.918541 1.541433 3.442282 5.160580 4.181812 4.509243 0.000000 4.563017 4.315925 4.347992 4.666854 4.577570 3.940787 5.045430 2.510935 4.675139 6.424663 5.192860 5.299812 1.509993 0.000000 7.935189 4.186591 1.342671 2.206844 1.328309 3.539809 4.873699 3.478357 2.537911 5.459093 6.059718 5.121491 3.572164 4.293016 0.000000 4.028215 5.295931 4.521763 4.908252 4.144746 4.781607 5.979005 3.397298 5.134014 7.296367 6.364677 6.050115 2.530836 1.399107 4.042361 0.000000 4.028099 5.031902 5.611226 5.921001 5.976727 4.723922 5.531046 3.279077 5.725345 7.002638 5.319409 5.713760 2.531182 1.399756 5.648358 2.402273 0.000000 8.617062 4.142765 2.101023 1.324386 1.358732 4.225283 5.738190 4.361729 3.500770 6.159232 6.670406 6.456946 3.846579 4.756123 2.104217 4.653401 6.099703 0.000000 2.734318 6.623843 5.854320 6.272284 5.284620 6.062004 7.136386 4.595760 6.439976 8.519376 7.428699 7.035223 3.819412 2.435518 5.242799 1.394331 2.787523 5.913304 0.000000 2.735101 6.411946 6.738918 7.099948 6.829834 6.015420 6.760945 4.507506 6.924448 8.265889 6.545408 6.744439 3.819127 2.435562 6.572401 2.787699 1.393587 7.118048 2.425891 0.000000 1.770925 7.080412 6.821559 7.229432 6.518922 6.569408 7.458376 5.030938 7.212217 8.932649 7.487496 7.326724 4.301550 2.792093 6.382370 2.396715 2.396672 7.019497 1.390167 1.391014 0.000000 6.554832 2.994343 4.014699 4.689287 5.405921 2.180949 2.591875 1.090237 3.424508 4.112506 2.678340 2.793094 2.130162 2.708831 4.531110 3.783096 2.989775 5.427735 4.778915 4.172045 4.918123 0.000000 6.497287 3.350939 2.855908 3.851962 4.038128 2.172122 3.069106 1.094143 2.569554 4.356690 3.890093 2.971190 2.164422 2.698337 3.023052 3.164480 3.592554 4.387359 4.276453 4.604631 4.868853 1.743027 0.000000 9.963542 2.611145 2.058285 2.658368 4.175784 2.178616 2.821534 3.494791 1.088020 2.583622 4.156198 3.611155 4.323235 5.655014 3.241813 6.156827 6.678044 3.836448 7.486647 7.924255 8.258621 4.285943 3.634112 0.000000 8.856658 3.372522 2.056833 3.308021 3.918885 2.188517 2.775744 2.846198 1.088365 3.179962 4.252368 2.796477 3.965311 4.964003 2.645401 5.269881 5.983982 4.143702 6.464206 7.063351 7.253084 3.602277 2.473642 1.772596 0.000000 10.905574 3.548527 4.094972 4.812024 6.245442 2.935242 2.204667 4.300959 2.701930 1.093245 3.462956 2.702541 5.554297 6.791657 5.136770 7.488389 7.513598 6.014986 8.714098 8.735160 9.258489 4.627159 4.467652 2.208890 2.723325 0.000000 11.221802 3.869330 5.399939 5.983660 7.585047 3.513788 2.168388 4.749454 3.981741 1.093917 2.630748 2.789856 6.011834 7.201122 6.503464 8.135849 7.628507 7.250232 9.299449 8.853723 9.603338 4.703322 5.156892 3.649348 4.111905 1.758091 0.000000 10.966363 2.604648 4.318489 4.586990 6.474086 2.757667 2.192454 4.257228 3.109510 1.092413 2.818081 3.469203 5.212647 6.602256 5.585754 7.520525 7.219054 5.903847 8.810311 8.551077 9.249478 4.522911 4.824792 2.549323 3.670798 1.774003 1.767250 0.000000 9.776880 3.808626 5.970057 6.519621 7.978962 3.501999 2.166554 4.079476 4.711008 2.730409 1.094058 2.686584 5.217135 6.129027 6.958415 7.284610 6.138806 7.684026 8.275524 7.276057 8.253089 3.514960 4.708842 4.865752 4.905441 3.682875 2.412897 3.209742 0.000000 8.140448 3.101654 5.247180 5.737166 6.996825 2.796071 2.206928 2.791693 4.281463 3.471807 1.092695 2.814246 3.701656 4.476412 6.100117 5.712603 4.399116 6.744212 6.666169 5.569323 6.585873 2.036393 3.586966 4.756035 4.585941 4.352452 3.672274 3.811882 1.762427 0.000000 9.579213 2.480278 5.206832 5.418825 7.146344 2.832999 2.191075 3.597593 4.177598 2.712432 1.091318 3.471411 4.348121 5.499432 6.335443 6.732062 5.647022 6.603717 7.861084 6.944254 7.933234 3.306512 4.507601 4.257789 4.750126 3.771217 2.896578 2.598701 1.767779 1.767227 0.000000 9.039598 4.171051 4.085106 5.252851 5.914225 2.835063 2.204394 3.282409 2.838026 2.803693 3.483733 1.093522 4.796061 5.571234 4.615410 6.098725 6.180152 6.166294 7.091525 7.161544 7.555686 3.388498 2.963257 3.294356 2.152852 2.558920 3.236555 3.777580 3.714421 3.820673 4.349167 0.000000 9.631657 4.567597 5.453829 6.435791 7.408220 3.519234 2.163404 4.006260 4.089850 2.677859 2.744313 1.094044 5.515156 6.276257 6.164871 7.071016 6.553103 7.483340 7.997472 7.538000 8.191013 3.669620 4.042192 4.364602 3.716641 2.914456 2.516480 3.721140 2.466594 3.179560 3.718898 1.760008 0.000000 7.878835 4.115912 4.727533 5.758509 6.406701 2.878006 2.203262 2.677870 3.645964 3.476690 2.750187 1.092195 4.156027 4.670845 5.219840 5.419076 4.929385 6.621443 6.269601 5.846461 6.441589 2.222067 2.582351 4.328144 3.279421 3.755809 3.757843 4.347985 2.993399 2.614233 3.788535 1.769634 1.761209 0.000000 6.519449 2.946037 2.581895 2.577147 3.011445 2.879759 4.382490 2.190531 3.238014 5.413556 4.878684 5.047676 1.089818 2.130321 2.846778 2.641844 3.378068 2.795772 4.021227 4.543331 4.777621 3.054052 2.569008 4.054592 3.858511 5.663366 6.374865 5.355118 5.941662 4.575489 4.945271 5.147981 6.098310 4.848667 0.000000 6.537324 2.595833 3.860835 3.797228 4.740319 2.885669 4.029142 2.157921 3.957195 5.202902 3.946543 4.879257 1.092427 2.142356 4.437997 3.354417 2.701250 4.331843 4.532025 4.067083 4.794649 2.445648 3.057223 4.666063 4.641976 5.771557 5.986568 5.095202 5.002193 3.447690 3.880342 5.342058 5.787632 4.586156 1.752645 0.000000 8.824687 0.969327 2.529372 2.145594 4.122629 1.979193 3.246662 2.794470 2.454735 3.694993 3.744127 4.516940 2.759992 4.264002 3.712833 5.088954 5.159277 3.294648 6.461114 6.516586 7.054339 3.536164 3.556903 2.623348 3.506472 4.086703 4.670419 3.240022 4.775749 3.984444 3.416970 4.736807 5.374152 4.815830 2.517925 2.588962 0.000000 7.713527 4.798269 2.130136 3.234379 2.156451 3.866260 4.993112 3.634214 2.869985 5.652513 6.248802 4.907449 3.985448 4.470109 1.078768 4.078161 5.756432 3.161450 5.122468 6.549815 6.261922 4.575582 2.880347 3.666036 2.548106 5.240950 6.624755 5.973387 7.055523 6.245242 6.693573 4.266178 5.922771 4.925708 3.476467 4.966304 4.494020 0.000000 4.876619 5.221828 3.873290 4.256071 3.152369 4.688664 6.017187 3.521860 4.717735 7.192099 6.628871 6.122204 2.733414 2.153101 3.184020 1.085113 3.389119 3.821145 2.142354 3.872770 3.377379 4.170402 3.151114 5.704337 4.844220 7.250186 8.113440 7.380604 7.581261 6.130729 6.966694 6.003334 7.190339 5.640114 2.429809 3.667543 4.872418 3.264555 0.000000 4.876856 4.731794 5.891870 6.140199 6.561808 4.581799 5.194179 3.314320 5.806435 6.648615 4.702246 5.512849 2.733628 2.153779 6.158819 3.389160 1.085307 6.510180 3.872795 2.141808 3.377664 2.790028 3.883965 6.668976 6.148577 7.295112 7.177619 6.820522 5.475626 3.721344 4.952779 6.148385 6.250681 4.768494 3.717599 2.527005 5.002405 6.334768 4.291180 0.000000 9.027211 4.777457 3.141673 2.105108 2.154050 5.095224 6.616886 5.220301 4.485034 6.990950 7.433331 7.440092 4.483701 5.322695 3.147197 5.196438 6.615103 1.079377 6.385590 7.595548 7.478032 6.248278 5.343352 4.715031 5.194118 6.900095 8.074435 6.614056 8.472022 7.491028 7.247849 7.202331 8.456695 7.596387 3.407108 4.806800 3.847268 4.175851 4.391485 7.015858 0.000000 2.872394 7.437362 6.292566 6.725733 5.396886 6.826071 7.942359 5.420136 7.007269 9.273192 8.359084 7.765434 4.687930 3.416991 5.478100 2.158179 3.870613 6.190266 1.083104 3.406008 2.153071 5.697811 4.961241 8.047211 6.954744 9.369074 10.086699 9.580749 9.203287 7.643016 8.812033 7.697976 8.740464 7.027999 4.714857 5.466956 7.200612 5.273141 2.473229 4.955871 6.620369 0.000000 2.873194 7.101083 7.703153 8.053063 7.892937 6.752883 7.337454 5.287355 7.783125 8.857553 6.928669 7.293961 4.687852 3.417287 7.605735 3.870834 2.157761 8.132805 3.405848 1.083147 2.153763 4.779245 5.456970 8.758481 7.920268 9.403901 9.349195 9.155390 7.560543 5.885448 7.321550 7.811928 7.984170 6.348818 5.491530 4.775766 7.289069 7.571441 4.955888 2.472881 8.591305 4.298291 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.041,-.5504,.491;-2.5734,-.3666,-1.4981;-2.0931,1.893,.3959;-2.2473,2.4956,-.8147;-.7852,3.6497,.4554;-2.2298,-.5614,-.113;-2.9617,-1.8867,.3326;-.6867,-.6766,.0714;-2.7781,.6399,.6986;-4.4934,-1.6998,.3346;-2.63,-3.0196,-.6616;-2.5209,-2.3223,1.7443;.1784,.0637,-.9676;1.6454,-.0724,-.6366;-1.2167,2.5927,1.1343;2.3121,.9198,.0905;2.3621,-1.2157,-1.0087;-1.4425,3.5439,-.729;3.6551,.7843,.44;3.7047,-1.3724,-.6697;4.3346,-.3657,.0547;-.3917,-1.7257,.0378;-.4262,-.3245,1.0741;-3.8315,.7937,.474;-2.6635,.4705,1.7676;-4.833,-1.0555,1.1499;-4.9787,-2.6707,.4711;-4.8457,-1.2789,-.6099;-3.0903,-3.95,-.3158;-1.5558,-3.1993,-.7496;-3.0187,-2.8013,-1.6577;-2.7157,-1.5541,2.4978;-3.0854,-3.2122,2.0378;-1.4605,-2.5803,1.7885;-.0765,1.122,-1.02;-.0183,-.3589,-1.9556;-2.4269,.5632,-1.7296;-.9335,2.3049,2.1346;1.7794,1.818,.3853;1.8677,-1.9975,-1.5763;-1.3314,4.2464,-1.541;4.1618,1.5619,.9982;4.25,-2.2597,-.9673; 0.4180802 0.1513890 0.1224608 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 8.70D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95898796663 -1322.95898797 1 1.318000786024e+03 -6.766501263965e+03 2.291668877924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. PT1465.500S 2021-08-16T08:10:36.000 -101.55564 -19.11989 -14.41061 -14.35097 -14.31817 -10.24667 -10.23880 -10.23705 -10.22941 -10.21738 -10.18665 -10.18614 -10.18575 -10.18546 -10.18006 -10.17958 -10.16780 -10.16582 -10.15275 -10.14948 -10.14806 -9.47019 -7.23458 -7.22514 -7.22484 -1.09447 -1.02580 -0.91669 -0.89355 -0.85694 -0.84524 -0.82166 -0.78471 -0.75901 -0.75104 -0.72144 -0.68230 -0.67902 -0.66465 -0.63944 -0.62260 -0.61575 -0.60103 -0.58072 -0.54269 -0.53336 -0.52508 -0.50913 -0.48328 -0.47922 -0.46834 -0.46462 -0.46070 -0.44790 -0.43929 -0.43267 -0.43135 -0.42423 -0.41943 -0.41244 -0.40224 -0.39336 -0.38137 -0.37856 -0.37382 -0.36765 -0.36075 -0.35908 -0.35320 -0.34784 -0.33814 -0.33055 -0.32575 -0.32193 -0.31932 -0.31706 -0.30052 -0.29790 -0.28373 -0.27374 -0.26653 -0.24369 -0.02487 -0.02106 -0.01475 0.00170 0.00853 0.01156 0.01679 0.02020 0.02286 0.02992 0.03338 0.03801 0.03997 0.04497 0.04845 0.05183 0.05576 0.05933 0.06281 0.06354 0.07026 0.07305 0.07644 0.07758 0.08026 0.08616 0.08925 0.09325 0.09791 0.10010 0.10551 0.10902 0.11067 0.11486 0.11941 0.11997 0.12444 0.12843 0.13044 0.13494 0.13696 0.13986 0.14285 0.14558 0.14771 0.15071 0.15547 0.15740 0.15856 0.16341 0.16867 0.17197 0.17417 0.17547 0.17824 0.18004 0.18550 0.18800 0.19141 0.19334 0.19803 0.20002 0.20210 0.20442 0.20597 0.20951 0.21230 0.21600 0.21828 0.21871 0.22071 0.22304 0.22782 0.23046 0.23245 0.23547 0.23653 0.23961 0.24265 0.24410 0.24756 0.25126 0.25318 0.25487 0.25616 0.26184 0.26324 0.26650 0.26864 0.27371 0.27388 0.27554 0.28430 0.28696 0.29039 0.29317 0.29571 0.29911 0.30119 0.30557 0.30827 0.31383 0.31781 0.31957 0.32363 0.32648 0.32959 0.33351 0.34019 0.34316 0.34513 0.35258 0.35368 0.36200 0.36423 0.37128 0.37601 0.38003 0.38866 0.39515 0.39744 0.40554 0.41016 0.42362 0.43210 0.43619 0.44040 0.44931 0.44988 0.45627 0.46049 0.46300 0.46873 0.48430 0.48824 0.49514 0.50515 0.51086 0.52037 0.52697 0.53685 0.54033 0.54700 0.55218 0.56033 0.56481 0.56933 0.57371 0.57963 0.58460 0.58815 0.59507 0.60094 0.60610 0.60830 0.62152 0.62388 0.62858 0.64052 0.64432 0.64826 0.64975 0.66428 0.66752 0.67312 0.67963 0.68136 0.68344 0.69043 0.69586 0.70204 0.70554 0.71005 0.71154 0.71556 0.72004 0.72680 0.72911 0.72930 0.73390 0.74851 0.75019 0.75606 0.76260 0.76426 0.77042 0.77467 0.77900 0.78294 0.78944 0.80229 0.80554 0.81420 0.81935 0.82404 0.83061 0.84347 0.84830 0.85571 0.85764 0.85881 0.86427 0.86753 0.87723 0.87892 0.88329 0.89185 0.89744 0.91382 0.91993 0.92606 0.93954 0.94269 0.94952 0.95710 0.96326 0.96555 0.97978 0.98295 1.00021 1.01069 1.01448 1.02354 1.02497 1.04638 1.05044 1.06069 1.07587 1.07758 1.08922 1.09564 1.11022 1.12014 1.12619 1.13733 1.14529 1.15029 1.15850 1.17272 1.18394 1.20833 1.21286 1.21751 1.23657 1.23818 1.25693 1.27411 1.29145 1.30100 1.30776 1.32154 1.33670 1.34556 1.35725 1.36217 1.37915 1.40628 1.41435 1.41911 1.43675 1.44274 1.45269 1.46560 1.47618 1.49073 1.49393 1.50085 1.50666 1.51064 1.51598 1.52910 1.53303 1.54173 1.55082 1.55537 1.56205 1.56522 1.57985 1.58335 1.59525 1.59772 1.61643 1.61974 1.62470 1.63665 1.64148 1.65144 1.66021 1.67025 1.67756 1.68137 1.69065 1.69550 1.69994 1.70280 1.70929 1.71642 1.72636 1.73065 1.73737 1.75642 1.76131 1.77088 1.77907 1.78057 1.79118 1.79739 1.80379 1.81479 1.82266 1.82925 1.83438 1.85067 1.85690 1.86714 1.87163 1.88681 1.89298 1.89472 1.90779 1.91727 1.92723 1.93326 1.94621 1.96442 1.97452 1.97662 1.98059 1.98772 2.00176 2.00839 2.02858 2.03352 2.04423 2.05513 2.06412 2.07385 2.08631 2.10106 2.11163 2.13193 2.14468 2.14664 2.15677 2.16968 2.18799 2.19944 2.21433 2.22176 2.24458 2.25533 2.26118 2.27330 2.27657 2.29323 2.29787 2.30612 2.31590 2.33027 2.33400 2.34755 2.37181 2.37614 2.40146 2.40889 2.41601 2.43148 2.44062 2.44728 2.45599 2.46407 2.47452 2.48038 2.49797 2.51371 2.53119 2.53516 2.54440 2.54699 2.55406 2.56376 2.57729 2.57927 2.58579 2.59345 2.60632 2.62107 2.63067 2.63284 2.64210 2.64938 2.66315 2.67244 2.67633 2.67994 2.68878 2.70295 2.71039 2.72435 2.72696 2.74718 2.75058 2.75408 2.76366 2.76732 2.77493 2.78198 2.79030 2.79365 2.80676 2.81383 2.82459 2.83904 2.84283 2.85069 2.86837 2.88786 2.89775 2.90818 2.91290 2.92134 2.93350 2.93978 2.95218 2.95680 2.99940 3.01144 3.01427 3.02619 3.06307 3.07433 3.08619 3.09645 3.10398 3.13511 3.13858 3.14675 3.17543 3.19675 3.20403 3.21531 3.22990 3.24099 3.26841 3.29015 3.32174 3.34603 3.35985 3.39434 3.45200 3.49814 3.51044 3.55230 3.57151 3.60880 3.67557 3.68271 3.70062 3.71062 3.78689 3.79263 3.80640 3.81203 3.82237 3.83103 3.84750 3.85369 3.86175 3.87441 3.88572 3.91602 3.94624 3.97755 3.99900 4.03679 4.08126 4.13566 4.15252 4.16347 4.24910 4.26410 4.28827 4.30988 4.34129 4.38393 4.46981 4.66036 4.81334 4.84195 5.08439 5.20724 5.43395 5.48011 5.70351 9.77632 23.56327 23.75141 23.80012 23.89292 23.91384 23.94003 23.94146 23.96306 23.96842 23.99520 24.00003 24.00426 24.01484 24.07071 24.09604 24.17780 25.83114 26.12341 26.57487 35.49153 35.53393 35.67488 49.99592 215.76786 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 N N N 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 H H 0.331557 -0.308099 0.189467 -0.257521 -0.214013 0.799714 0.412158 -0.833996 -0.666266 -0.555062 -0.584126 -0.578913 -0.816855 0.909435 -0.105522 -0.478917 -0.669096 -0.055742 -0.826824 -0.413807 0.829938 0.170939 0.188546 0.223618 0.201702 0.149378 0.156310 0.169190 0.153518 0.150300 0.160799 0.152608 0.161511 0.160783 0.147304 0.181561 0.302230 0.197283 0.174567 0.157927 0.179371 0.177161 0.175886 -0.00000 -3.6648 -1.8261 2.8909 5.0122 -155.7145 -141.3153 -133.2296 0.4844 -12.1180 -0.3471 -12.2947 2.1045 10.1902 0.4844 -12.1180 -0.3471 -120.7558 -57.6518 11.0607 7.7018 3.6452 25.7959 -4.6678 16.2098 -25.0965 16.1209 -8861.2025 -3089.9046 -739.1039 47.7795 -95.1942 -13.2202 -126.4153 0.8003 11.0092 -1796.2706 -1515.0637 -576.4572 47.8245 -4.7889 -31.6863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-08-16T00:00:00.000 0 Wavefunction tebuconazole CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.958988 RMSD=3.863e-09 Dipole=-1.7308943,-0.107699,-0.9386175 Quadrupole=-4.9124862,0.9565287,3.9559575,-2.1270752,10.2708712,4.7647274 PG=C01 [X(C16H22Cl1N3O1)] 0 5.0417502696 2.7848780031 -1.5847070712 0 -2.4339312587 -0.4183512999 1.8868632501 0 -1.2863217363 -2.5946720494 0.1925868245 0 -1.0365761185 -2.9949328852 1.4693036255 0 0.6137203138 -3.6812038555 0.095052495 0 -2.3643296183 -0.3422352043 0.4501627568 0 -3.62444108 0.4941462973 -0.0007275444 0 -1.0393023862 0.335068064 -0.0122926938 0 -2.4576095221 -1.7809536884 -0.1189878276 0 -4.9311676976 -0.2751514689 0.284991837 0 -3.6774631686 1.8170342078 0.7922557966 0 -3.5695506788 0.8214955982 -1.5063283287 0 0.1682249832 0.180464331 0.9332179939 0 1.3989041116 0.8219608775 0.3382478093 0 -0.2912194004 -3.0092850968 -0.6078089885 0 2.3267112582 0.0626094119 -0.3829043475 0 1.6173786198 2.1996980628 0.4541231865 0 0.1134508208 -3.6422256231 1.3577333437 0 3.4434722709 0.6519653503 -0.9742280276 0 2.7262674211 2.8098297382 -0.1291336257 0 3.627113082 2.023364321 -0.8396741977 0 -1.202120777 1.4050127602 -0.1439192914 0 -0.77469071 -0.0511870828 -1.0011995193 0 -3.3196944547 -2.2945529168 0.3015025992 0 -2.5478981229 -1.7639992973 -1.2034685261 0 -5.0662584615 -1.1290134281 -0.384228257 0 -5.7862600947 0.3896503115 0.1316598962 0 -4.9661734184 -0.6337199279 1.3162873345 0 -4.5174544704 2.4196105835 0.4340938917 0 -2.7710799235 2.4152325018 0.6713832749 0 -3.8231004274 1.6362015111 1.8585880954 0 -3.5156328735 -0.0771891242 -2.1270125184 0 -4.4810248249 1.3555203243 -1.7908715189 0 -2.7233029887 1.4626331462 -1.7626430341 0 0.3810286616 -0.8675847276 1.1430038602 0 -0.069505277 0.6530177457 1.889028838 0 -1.8907508993 -1.1625881449 2.1879626282 0 -0.2700741105 -2.8076343595 -1.6673509828 0 2.1822665637 -1.0082974289 -0.4817154257 0 0.9136457175 2.8093223649 1.0118063429 0 0.5978828541 -4.0964841998 2.2086328493 0 4.1576956832 0.0525588487 -1.5253281737 0 2.8869873921 3.8762689441 -0.0287167719 Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0418,2.7849,-1.5847;-2.4339,-.4184,1.8869;-1.2863,-2.5947,.1926;-1.0366,-2.9949,1.4693;.6137,-3.6812,.0951;-2.3643,-.3422,.4502;-3.6244,.4941,-.0007;-1.0393,.3351,-.0123;-2.4576,-1.781,-.119;-4.9312,-.2752,.285;-3.6775,1.817,.7923;-3.5696,.8215,-1.5063;.1682,.1805,.9332;1.3989,.822,.3382;-.2912,-3.0093,-.6078;2.3267,.0626,-.3829;1.6174,2.1997,.4541;.1135,-3.6422,1.3577;3.4435,.652,-.9742;2.7263,2.8098,-.1291;3.6271,2.0234,-.8397;-1.2021,1.405,-.1439;-.7747,-.0512,-1.0012;-3.3197,-2.2946,.3015;-2.5479,-1.764,-1.2035;-5.0663,-1.129,-.3842;-5.7863,.3896,.1317;-4.9662,-.6337,1.3163;-4.5175,2.4196,.4341;-2.7711,2.4152,.6714;-3.8231,1.6362,1.8586;-3.5156,-.0772,-2.127;-4.481,1.3555,-1.7909;-2.7233,1.4626,-1.7626;.381,-.8676,1.143;-.0695,.653,1.889;-1.8908,-1.1626,2.188;-.2701,-2.8076,-1.6674;2.1823,-1.0083,-.4817;.9136,2.8093,1.0118;.5979,-4.0965,2.2086;4.1577,.0526,-1.5253;2.887,3.8763,-.0287; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF6/op #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 tebuconazole CONF6 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 14 14 14 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 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 2 2 2 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 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 623 A 602 A 602 949 623 82 82 1833.9303265543 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 -0.0531234073 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.842980 0.000000 8.493693 2.987298 0.000000 8.926323 2.960698 1.361098 0.000000 8.014940 4.810922 2.190941 2.254554 0.000000 8.292741 1.440398 2.510362 3.136620 4.488162 0.000000 9.102709 2.411009 3.878785 4.586034 5.950188 1.578201 0.000000 6.741903 2.473747 2.947265 3.644728 4.344473 1.558301 2.590054 0.000000 8.901435 2.425012 1.459840 2.452703 3.617987 1.550014 2.559602 2.549613 0.000000 10.598049 2.970301 4.321298 4.895677 6.510227 2.573021 1.543045 3.950615 2.923890 0.000000 9.089079 2.782353 5.053742 5.530615 7.009349 2.550253 1.543265 3.131040 3.906907 2.491251 0.000000 8.832639 3.786899 4.446307 5.462186 6.351258 2.575788 1.541754 2.978407 3.151804 2.503091 2.507236 0.000000 6.072410 2.835355 3.219569 3.438325 3.976615 2.630663 3.918541 1.541433 3.442282 5.160580 4.181812 4.509243 0.000000 4.563017 4.315925 4.347992 4.666854 4.577570 3.940787 5.045430 2.510935 4.675139 6.424663 5.192860 5.299812 1.509993 0.000000 7.935189 4.186591 1.342671 2.206844 1.328309 3.539809 4.873699 3.478357 2.537911 5.459093 6.059718 5.121491 3.572164 4.293016 0.000000 4.028215 5.295931 4.521763 4.908252 4.144746 4.781607 5.979005 3.397298 5.134014 7.296367 6.364677 6.050115 2.530836 1.399107 4.042361 0.000000 4.028099 5.031902 5.611226 5.921001 5.976727 4.723922 5.531046 3.279077 5.725345 7.002638 5.319409 5.713760 2.531182 1.399756 5.648358 2.402273 0.000000 8.617062 4.142765 2.101023 1.324386 1.358732 4.225283 5.738190 4.361729 3.500770 6.159232 6.670406 6.456946 3.846579 4.756123 2.104217 4.653401 6.099703 0.000000 2.734318 6.623843 5.854320 6.272284 5.284620 6.062004 7.136386 4.595760 6.439976 8.519376 7.428699 7.035223 3.819412 2.435518 5.242799 1.394331 2.787523 5.913304 0.000000 2.735101 6.411946 6.738918 7.099948 6.829834 6.015420 6.760945 4.507506 6.924448 8.265889 6.545408 6.744439 3.819127 2.435562 6.572401 2.787699 1.393587 7.118048 2.425891 0.000000 1.770925 7.080412 6.821559 7.229432 6.518922 6.569408 7.458376 5.030938 7.212217 8.932649 7.487496 7.326724 4.301550 2.792093 6.382370 2.396715 2.396672 7.019497 1.390167 1.391014 0.000000 6.554832 2.994343 4.014699 4.689287 5.405921 2.180949 2.591875 1.090237 3.424508 4.112506 2.678340 2.793094 2.130162 2.708831 4.531110 3.783096 2.989775 5.427735 4.778915 4.172045 4.918123 0.000000 6.497287 3.350939 2.855908 3.851962 4.038128 2.172122 3.069106 1.094143 2.569554 4.356690 3.890093 2.971190 2.164422 2.698337 3.023052 3.164480 3.592554 4.387359 4.276453 4.604631 4.868853 1.743027 0.000000 9.963542 2.611145 2.058285 2.658368 4.175784 2.178616 2.821534 3.494791 1.088020 2.583622 4.156198 3.611155 4.323235 5.655014 3.241813 6.156827 6.678044 3.836448 7.486647 7.924255 8.258621 4.285943 3.634112 0.000000 8.856658 3.372522 2.056833 3.308021 3.918885 2.188517 2.775744 2.846198 1.088365 3.179962 4.252368 2.796477 3.965311 4.964003 2.645401 5.269881 5.983982 4.143702 6.464206 7.063351 7.253084 3.602277 2.473642 1.772596 0.000000 10.905574 3.548527 4.094972 4.812024 6.245442 2.935242 2.204667 4.300959 2.701930 1.093245 3.462956 2.702541 5.554297 6.791657 5.136770 7.488389 7.513598 6.014986 8.714098 8.735160 9.258489 4.627159 4.467652 2.208890 2.723325 0.000000 11.221802 3.869330 5.399939 5.983660 7.585047 3.513788 2.168388 4.749454 3.981741 1.093917 2.630748 2.789856 6.011834 7.201122 6.503464 8.135849 7.628507 7.250232 9.299449 8.853723 9.603338 4.703322 5.156892 3.649348 4.111905 1.758091 0.000000 10.966363 2.604648 4.318489 4.586990 6.474086 2.757667 2.192454 4.257228 3.109510 1.092413 2.818081 3.469203 5.212647 6.602256 5.585754 7.520525 7.219054 5.903847 8.810311 8.551077 9.249478 4.522911 4.824792 2.549323 3.670798 1.774003 1.767250 0.000000 9.776880 3.808626 5.970057 6.519621 7.978962 3.501999 2.166554 4.079476 4.711008 2.730409 1.094058 2.686584 5.217135 6.129027 6.958415 7.284610 6.138806 7.684026 8.275524 7.276057 8.253089 3.514960 4.708842 4.865752 4.905441 3.682875 2.412897 3.209742 0.000000 8.140448 3.101654 5.247180 5.737166 6.996825 2.796071 2.206928 2.791693 4.281463 3.471807 1.092695 2.814246 3.701656 4.476412 6.100117 5.712603 4.399116 6.744212 6.666169 5.569323 6.585873 2.036393 3.586966 4.756035 4.585941 4.352452 3.672274 3.811882 1.762427 0.000000 9.579213 2.480278 5.206832 5.418825 7.146344 2.832999 2.191075 3.597593 4.177598 2.712432 1.091318 3.471411 4.348121 5.499432 6.335443 6.732062 5.647022 6.603717 7.861084 6.944254 7.933234 3.306512 4.507601 4.257789 4.750126 3.771217 2.896578 2.598701 1.767779 1.767227 0.000000 9.039598 4.171051 4.085106 5.252851 5.914225 2.835063 2.204394 3.282409 2.838026 2.803693 3.483733 1.093522 4.796061 5.571234 4.615410 6.098725 6.180152 6.166294 7.091525 7.161544 7.555686 3.388498 2.963257 3.294356 2.152852 2.558920 3.236555 3.777580 3.714421 3.820673 4.349167 0.000000 9.631657 4.567597 5.453829 6.435791 7.408220 3.519234 2.163404 4.006260 4.089850 2.677859 2.744313 1.094044 5.515156 6.276257 6.164871 7.071016 6.553103 7.483340 7.997472 7.538000 8.191013 3.669620 4.042192 4.364602 3.716641 2.914456 2.516480 3.721140 2.466594 3.179560 3.718898 1.760008 0.000000 7.878835 4.115912 4.727533 5.758509 6.406701 2.878006 2.203262 2.677870 3.645964 3.476690 2.750187 1.092195 4.156027 4.670845 5.219840 5.419076 4.929385 6.621443 6.269601 5.846461 6.441589 2.222067 2.582351 4.328144 3.279421 3.755809 3.757843 4.347985 2.993399 2.614233 3.788535 1.769634 1.761209 0.000000 6.519449 2.946037 2.581895 2.577147 3.011445 2.879759 4.382490 2.190531 3.238014 5.413556 4.878684 5.047676 1.089818 2.130321 2.846778 2.641844 3.378068 2.795772 4.021227 4.543331 4.777621 3.054052 2.569008 4.054592 3.858511 5.663366 6.374865 5.355118 5.941662 4.575489 4.945271 5.147981 6.098310 4.848667 0.000000 6.537324 2.595833 3.860835 3.797228 4.740319 2.885669 4.029142 2.157921 3.957195 5.202902 3.946543 4.879257 1.092427 2.142356 4.437997 3.354417 2.701250 4.331843 4.532025 4.067083 4.794649 2.445648 3.057223 4.666063 4.641976 5.771557 5.986568 5.095202 5.002193 3.447690 3.880342 5.342058 5.787632 4.586156 1.752645 0.000000 8.824687 0.969327 2.529372 2.145594 4.122629 1.979193 3.246662 2.794470 2.454735 3.694993 3.744127 4.516940 2.759992 4.264002 3.712833 5.088954 5.159277 3.294648 6.461114 6.516586 7.054339 3.536164 3.556903 2.623348 3.506472 4.086703 4.670419 3.240022 4.775749 3.984444 3.416970 4.736807 5.374152 4.815830 2.517925 2.588962 0.000000 7.713527 4.798269 2.130136 3.234379 2.156451 3.866260 4.993112 3.634214 2.869985 5.652513 6.248802 4.907449 3.985448 4.470109 1.078768 4.078161 5.756432 3.161450 5.122468 6.549815 6.261922 4.575582 2.880347 3.666036 2.548106 5.240950 6.624755 5.973387 7.055523 6.245242 6.693573 4.266178 5.922771 4.925708 3.476467 4.966304 4.494020 0.000000 4.876619 5.221828 3.873290 4.256071 3.152369 4.688664 6.017187 3.521860 4.717735 7.192099 6.628871 6.122204 2.733414 2.153101 3.184020 1.085113 3.389119 3.821145 2.142354 3.872770 3.377379 4.170402 3.151114 5.704337 4.844220 7.250186 8.113440 7.380604 7.581261 6.130729 6.966694 6.003334 7.190339 5.640114 2.429809 3.667543 4.872418 3.264555 0.000000 4.876856 4.731794 5.891870 6.140199 6.561808 4.581799 5.194179 3.314320 5.806435 6.648615 4.702246 5.512849 2.733628 2.153779 6.158819 3.389160 1.085307 6.510180 3.872795 2.141808 3.377664 2.790028 3.883965 6.668976 6.148577 7.295112 7.177619 6.820522 5.475626 3.721344 4.952779 6.148385 6.250681 4.768494 3.717599 2.527005 5.002405 6.334768 4.291180 0.000000 9.027211 4.777457 3.141673 2.105108 2.154050 5.095224 6.616886 5.220301 4.485034 6.990950 7.433331 7.440092 4.483701 5.322695 3.147197 5.196438 6.615103 1.079377 6.385590 7.595548 7.478032 6.248278 5.343352 4.715031 5.194118 6.900095 8.074435 6.614056 8.472022 7.491028 7.247849 7.202331 8.456695 7.596387 3.407108 4.806800 3.847268 4.175851 4.391485 7.015858 0.000000 2.872394 7.437362 6.292566 6.725733 5.396886 6.826071 7.942359 5.420136 7.007269 9.273192 8.359084 7.765434 4.687930 3.416991 5.478100 2.158179 3.870613 6.190266 1.083104 3.406008 2.153071 5.697811 4.961241 8.047211 6.954744 9.369074 10.086699 9.580749 9.203287 7.643016 8.812033 7.697976 8.740464 7.027999 4.714857 5.466956 7.200612 5.273141 2.473229 4.955871 6.620369 0.000000 2.873194 7.101083 7.703153 8.053063 7.892937 6.752883 7.337454 5.287355 7.783125 8.857553 6.928669 7.293961 4.687852 3.417287 7.605735 3.870834 2.157761 8.132805 3.405848 1.083147 2.153763 4.779245 5.456970 8.758481 7.920268 9.403901 9.349195 9.155390 7.560543 5.885448 7.321550 7.811928 7.984170 6.348818 5.491530 4.775766 7.289069 7.571441 4.955888 2.472881 8.591305 4.298291 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.041,-.5504,.491;-2.5734,-.3666,-1.4981;-2.0931,1.893,.3959;-2.2473,2.4956,-.8147;-.7852,3.6497,.4554;-2.2298,-.5614,-.113;-2.9617,-1.8867,.3326;-.6867,-.6766,.0714;-2.7781,.6399,.6986;-4.4934,-1.6998,.3346;-2.63,-3.0196,-.6616;-2.5209,-2.3223,1.7443;.1784,.0637,-.9676;1.6454,-.0724,-.6366;-1.2167,2.5927,1.1343;2.3121,.9198,.0905;2.3621,-1.2157,-1.0087;-1.4425,3.5439,-.729;3.6551,.7843,.44;3.7047,-1.3724,-.6697;4.3346,-.3657,.0547;-.3917,-1.7257,.0378;-.4262,-.3245,1.0741;-3.8315,.7937,.474;-2.6635,.4705,1.7676;-4.833,-1.0555,1.1499;-4.9787,-2.6707,.4711;-4.8457,-1.2789,-.6099;-3.0903,-3.95,-.3158;-1.5558,-3.1993,-.7496;-3.0187,-2.8013,-1.6577;-2.7157,-1.5541,2.4978;-3.0854,-3.2122,2.0378;-1.4605,-2.5803,1.7885;-.0765,1.122,-1.02;-.0183,-.3589,-1.9556;-2.4269,.5632,-1.7296;-.9335,2.3049,2.1346;1.7794,1.818,.3853;1.8677,-1.9975,-1.5763;-1.3314,4.2464,-1.541;4.1618,1.5619,.9982;4.25,-2.2597,-.9673; 0.4180802 0.1513890 0.1224608 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= 602 RedAO= T EigKep= 1.06D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 8.70D-07 NBFU= 601 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= 616 616 616 616 616 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95898796663 -1322.95898796674 -0.000000000111 -1322.95898797 2 1.318000786014e+03 -6.766501264044e+03 2.291668878013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0773 244.19 0.0103 0.000 81 84 -0.34235 82 83 0.60218 -1322.77240021 2 Singlet-A 5.5850 221.99 0.2311 0.000 81 83 0.25832 82 84 0.64638 3 Singlet-A 5.6730 218.55 0.0046 0.000 82 83 -0.14294 82 85 0.67154 4 Singlet-A 5.8130 213.29 0.0006 0.000 82 85 0.11290 82 86 0.46890 82 87 -0.46397 82 88 -0.14178 5 Singlet-A 6.0503 204.92 0.0062 0.000 82 86 0.40537 82 87 0.48673 82 88 -0.29208 6 Singlet-A 6.1745 200.80 0.0954 0.000 80 83 0.58951 80 85 -0.16195 81 83 0.20010 81 84 -0.12588 81 85 -0.11154 7 Singlet-A 6.2443 198.55 0.1268 0.000 80 83 -0.13128 80 84 0.24820 80 85 -0.22600 81 83 0.21273 81 84 0.37301 81 85 -0.33348 82 83 0.17181 8 Singlet-A 6.2827 197.34 0.1277 0.000 77 85 0.20270 78 85 0.23604 80 84 0.33834 80 85 0.37571 81 83 0.30360 82 84 -0.10227 9 Singlet-A 6.3190 196.21 0.0083 0.000 77 85 -0.13453 78 85 -0.12965 80 84 0.45093 81 83 -0.12751 81 85 0.45344 10 Singlet-A 6.3549 195.10 0.1322 0.000 77 83 -0.11809 77 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1.43675 1.44274 1.45269 1.46560 1.47618 1.49073 1.49393 1.50085 1.50666 1.51064 1.51598 1.52910 1.53303 1.54173 1.55082 1.55537 1.56205 1.56522 1.57985 1.58335 1.59525 1.59772 1.61643 1.61974 1.62470 1.63665 1.64148 1.65144 1.66021 1.67025 1.67756 1.68137 1.69065 1.69550 1.69994 1.70280 1.70929 1.71642 1.72636 1.73065 1.73737 1.75642 1.76131 1.77088 1.77907 1.78057 1.79118 1.79739 1.80379 1.81479 1.82266 1.82925 1.83438 1.85067 1.85690 1.86714 1.87163 1.88681 1.89298 1.89472 1.90779 1.91727 1.92723 1.93326 1.94621 1.96442 1.97452 1.97662 1.98059 1.98772 2.00176 2.00839 2.02858 2.03352 2.04423 2.05513 2.06412 2.07385 2.08631 2.10106 2.11163 2.13193 2.14468 2.14664 2.15677 2.16968 2.18799 2.19944 2.21433 2.22176 2.24458 2.25533 2.26118 2.27330 2.27657 2.29323 2.29787 2.30612 2.31590 2.33027 2.33400 2.34755 2.37181 2.37614 2.40146 2.40889 2.41601 2.43148 2.44062 2.44728 2.45599 2.46407 2.47452 2.48038 2.49797 2.51371 2.53119 2.53516 2.54440 2.54699 2.55406 2.56376 2.57729 2.57927 2.58579 2.59345 2.60632 2.62107 2.63067 2.63284 2.64210 2.64938 2.66315 2.67244 2.67633 2.67994 2.68878 2.70295 2.71039 2.72435 2.72696 2.74718 2.75058 2.75408 2.76366 2.76732 2.77493 2.78198 2.79030 2.79365 2.80676 2.81383 2.82459 2.83904 2.84283 2.85069 2.86837 2.88786 2.89775 2.90818 2.91290 2.92134 2.93350 2.93978 2.95218 2.95680 2.99940 3.01144 3.01427 3.02619 3.06307 3.07433 3.08619 3.09645 3.10398 3.13511 3.13858 3.14675 3.17543 3.19675 3.20403 3.21531 3.22990 3.24099 3.26841 3.29015 3.32174 3.34603 3.35985 3.39434 3.45200 3.49814 3.51044 3.55230 3.57151 3.60880 3.67557 3.68271 3.70062 3.71062 3.78689 3.79263 3.80640 3.81203 3.82237 3.83103 3.84750 3.85369 3.86175 3.87441 3.88572 3.91602 3.94624 3.97755 3.99900 4.03679 4.08126 4.13566 4.15252 4.16347 4.24910 4.26410 4.28827 4.30988 4.34129 4.38393 4.46981 4.66036 4.81334 4.84195 5.08439 5.20724 5.43395 5.48011 5.70351 9.77632 23.56327 23.75141 23.80012 23.89292 23.91384 23.94003 23.94146 23.96306 23.96842 23.99520 24.00003 24.00426 24.01484 24.07071 24.09604 24.17780 25.83114 26.12341 26.57487 35.49153 35.53393 35.67488 49.99592 215.76786 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 N N N 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 H H 0.331557 -0.308099 0.189467 -0.257521 -0.214013 0.799714 0.412158 -0.833996 -0.666266 -0.555062 -0.584126 -0.578913 -0.816855 0.909435 -0.105522 -0.478917 -0.669096 -0.055742 -0.826824 -0.413807 0.829938 0.170939 0.188546 0.223618 0.201702 0.149378 0.156310 0.169190 0.153518 0.150300 0.160799 0.152608 0.161511 0.160783 0.147304 0.181561 0.302230 0.197283 0.174567 0.157927 0.179371 0.177161 0.175886 -0.00000 -3.6648 -1.8261 2.8909 5.0122 -155.7145 -141.3153 -133.2296 0.4844 -12.1180 -0.3471 -12.2947 2.1045 10.1902 0.4844 -12.1180 -0.3471 -120.7558 -57.6518 11.0607 7.7018 3.6452 25.7959 -4.6678 16.2098 -25.0965 16.1209 -8861.2025 -3089.9046 -739.1039 47.7795 -95.1942 -13.2202 -126.4153 0.8003 11.0092 -1796.2706 -1515.0637 -576.4572 47.8245 -4.7889 -31.6863 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-08-16T00:00:00.000 0 Electronic spectrum tebuconazole CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.958988 RMSD=1.522e-10 PG=C01[X(C16H22Cl1N3O1)] 0 5.0417502696 2.7848780031 -1.5847070712 0 -2.4339312587 -0.4183512999 1.8868632501 0 -1.2863217363 -2.5946720494 0.1925868245 0 -1.0365761185 -2.9949328852 1.4693036255 0 0.6137203138 -3.6812038555 0.095052495 0 -2.3643296183 -0.3422352043 0.4501627568 0 -3.62444108 0.4941462973 -0.0007275444 0 -1.0393023862 0.335068064 -0.0122926938 0 -2.4576095221 -1.7809536884 -0.1189878276 0 -4.9311676976 -0.2751514689 0.284991837 0 -3.6774631686 1.8170342078 0.7922557966 0 -3.5695506788 0.8214955982 -1.5063283287 0 0.1682249832 0.180464331 0.9332179939 0 1.3989041116 0.8219608775 0.3382478093 0 -0.2912194004 -3.0092850968 -0.6078089885 0 2.3267112582 0.0626094119 -0.3829043475 0 1.6173786198 2.1996980628 0.4541231865 0 0.1134508208 -3.6422256231 1.3577333437 0 3.4434722709 0.6519653503 -0.9742280276 0 2.7262674211 2.8098297382 -0.1291336257 0 3.627113082 2.023364321 -0.8396741977 0 -1.202120777 1.4050127602 -0.1439192914 0 -0.77469071 -0.0511870828 -1.0011995193 0 -3.3196944547 -2.2945529168 0.3015025992 0 -2.5478981229 -1.7639992973 -1.2034685261 0 -5.0662584615 -1.1290134281 -0.384228257 0 -5.7862600947 0.3896503115 0.1316598962 0 -4.9661734184 -0.6337199279 1.3162873345 0 -4.5174544704 2.4196105835 0.4340938917 0 -2.7710799235 2.4152325018 0.6713832749 0 -3.8231004274 1.6362015111 1.8585880954 0 -3.5156328735 -0.0771891242 -2.1270125184 0 -4.4810248249 1.3555203243 -1.7908715189 0 -2.7233029887 1.4626331462 -1.7626430341 0 0.3810286616 -0.8675847276 1.1430038602 0 -0.069505277 0.6530177457 1.889028838 0 -1.8907508993 -1.1625881449 2.1879626282 0 -0.2700741105 -2.8076343595 -1.6673509828 0 2.1822665637 -1.0082974289 -0.4817154257 0 0.9136457175 2.8093223649 1.0118063429 0 0.5978828541 -4.0964841998 2.2086328493 0 4.1576956832 0.0525588487 -1.5253281737 0 2.8869873921 3.8762689441 -0.0287167719 Gaussian 16 16-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0418,2.7849,-1.5847;-2.4339,-.4184,1.8869;-1.2863,-2.5947,.1926;-1.0366,-2.9949,1.4693;.6137,-3.6812,.0951;-2.3643,-.3422,.4502;-3.6244,.4941,-.0007;-1.0393,.3351,-.0123;-2.4576,-1.781,-.119;-4.9312,-.2752,.285;-3.6775,1.817,.7923;-3.5696,.8215,-1.5063;.1682,.1805,.9332;1.3989,.822,.3382;-.2912,-3.0093,-.6078;2.3267,.0626,-.3829;1.6174,2.1997,.4541;.1135,-3.6422,1.3577;3.4435,.652,-.9742;2.7263,2.8098,-.1291;3.6271,2.0234,-.8397;-1.2021,1.405,-.1439;-.7747,-.0512,-1.0012;-3.3197,-2.2946,.3015;-2.5479,-1.764,-1.2035;-5.0663,-1.129,-.3842;-5.7863,.3896,.1317;-4.9662,-.6337,1.3163;-4.5175,2.4196,.4341;-2.7711,2.4152,.6714;-3.8231,1.6362,1.8586;-3.5156,-.0772,-2.127;-4.481,1.3555,-1.7909;-2.7233,1.4626,-1.7626;.381,-.8676,1.143;-.0695,.653,1.889;-1.8908,-1.1626,2.188;-.2701,-2.8076,-1.6674;2.1823,-1.0083,-.4817;.9136,2.8093,1.0118;.5979,-4.0965,2.2086;4.1577,.0526,-1.5253;2.887,3.8763,-.0287; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF6/op #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 tebuconazole CONF6 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 14 14 14 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 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 2 2 2 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 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1151 A 1025 A 1025 1477 1151 82 82 1833.9303265543 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 -0.0531234073 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.842980 0.000000 8.493693 2.987298 0.000000 8.926323 2.960698 1.361098 0.000000 8.014940 4.810922 2.190941 2.254554 0.000000 8.292741 1.440398 2.510362 3.136620 4.488162 0.000000 9.102709 2.411009 3.878785 4.586034 5.950188 1.578201 0.000000 6.741903 2.473747 2.947265 3.644728 4.344473 1.558301 2.590054 0.000000 8.901435 2.425012 1.459840 2.452703 3.617987 1.550014 2.559602 2.549613 0.000000 10.598049 2.970301 4.321298 4.895677 6.510227 2.573021 1.543045 3.950615 2.923890 0.000000 9.089079 2.782353 5.053742 5.530615 7.009349 2.550253 1.543265 3.131040 3.906907 2.491251 0.000000 8.832639 3.786899 4.446307 5.462186 6.351258 2.575788 1.541754 2.978407 3.151804 2.503091 2.507236 0.000000 6.072410 2.835355 3.219569 3.438325 3.976615 2.630663 3.918541 1.541433 3.442282 5.160580 4.181812 4.509243 0.000000 4.563017 4.315925 4.347992 4.666854 4.577570 3.940787 5.045430 2.510935 4.675139 6.424663 5.192860 5.299812 1.509993 0.000000 7.935189 4.186591 1.342671 2.206844 1.328309 3.539809 4.873699 3.478357 2.537911 5.459093 6.059718 5.121491 3.572164 4.293016 0.000000 4.028215 5.295931 4.521763 4.908252 4.144746 4.781607 5.979005 3.397298 5.134014 7.296367 6.364677 6.050115 2.530836 1.399107 4.042361 0.000000 4.028099 5.031902 5.611226 5.921001 5.976727 4.723922 5.531046 3.279077 5.725345 7.002638 5.319409 5.713760 2.531182 1.399756 5.648358 2.402273 0.000000 8.617062 4.142765 2.101023 1.324386 1.358732 4.225283 5.738190 4.361729 3.500770 6.159232 6.670406 6.456946 3.846579 4.756123 2.104217 4.653401 6.099703 0.000000 2.734318 6.623843 5.854320 6.272284 5.284620 6.062004 7.136386 4.595760 6.439976 8.519376 7.428699 7.035223 3.819412 2.435518 5.242799 1.394331 2.787523 5.913304 0.000000 2.735101 6.411946 6.738918 7.099948 6.829834 6.015420 6.760945 4.507506 6.924448 8.265889 6.545408 6.744439 3.819127 2.435562 6.572401 2.787699 1.393587 7.118048 2.425891 0.000000 1.770925 7.080412 6.821559 7.229432 6.518922 6.569408 7.458376 5.030938 7.212217 8.932649 7.487496 7.326724 4.301550 2.792093 6.382370 2.396715 2.396672 7.019497 1.390167 1.391014 0.000000 6.554832 2.994343 4.014699 4.689287 5.405921 2.180949 2.591875 1.090237 3.424508 4.112506 2.678340 2.793094 2.130162 2.708831 4.531110 3.783096 2.989775 5.427735 4.778915 4.172045 4.918123 0.000000 6.497287 3.350939 2.855908 3.851962 4.038128 2.172122 3.069106 1.094143 2.569554 4.356690 3.890093 2.971190 2.164422 2.698337 3.023052 3.164480 3.592554 4.387359 4.276453 4.604631 4.868853 1.743027 0.000000 9.963542 2.611145 2.058285 2.658368 4.175784 2.178616 2.821534 3.494791 1.088020 2.583622 4.156198 3.611155 4.323235 5.655014 3.241813 6.156827 6.678044 3.836448 7.486647 7.924255 8.258621 4.285943 3.634112 0.000000 8.856658 3.372522 2.056833 3.308021 3.918885 2.188517 2.775744 2.846198 1.088365 3.179962 4.252368 2.796477 3.965311 4.964003 2.645401 5.269881 5.983982 4.143702 6.464206 7.063351 7.253084 3.602277 2.473642 1.772596 0.000000 10.905574 3.548527 4.094972 4.812024 6.245442 2.935242 2.204667 4.300959 2.701930 1.093245 3.462956 2.702541 5.554297 6.791657 5.136770 7.488389 7.513598 6.014986 8.714098 8.735160 9.258489 4.627159 4.467652 2.208890 2.723325 0.000000 11.221802 3.869330 5.399939 5.983660 7.585047 3.513788 2.168388 4.749454 3.981741 1.093917 2.630748 2.789856 6.011834 7.201122 6.503464 8.135849 7.628507 7.250232 9.299449 8.853723 9.603338 4.703322 5.156892 3.649348 4.111905 1.758091 0.000000 10.966363 2.604648 4.318489 4.586990 6.474086 2.757667 2.192454 4.257228 3.109510 1.092413 2.818081 3.469203 5.212647 6.602256 5.585754 7.520525 7.219054 5.903847 8.810311 8.551077 9.249478 4.522911 4.824792 2.549323 3.670798 1.774003 1.767250 0.000000 9.776880 3.808626 5.970057 6.519621 7.978962 3.501999 2.166554 4.079476 4.711008 2.730409 1.094058 2.686584 5.217135 6.129027 6.958415 7.284610 6.138806 7.684026 8.275524 7.276057 8.253089 3.514960 4.708842 4.865752 4.905441 3.682875 2.412897 3.209742 0.000000 8.140448 3.101654 5.247180 5.737166 6.996825 2.796071 2.206928 2.791693 4.281463 3.471807 1.092695 2.814246 3.701656 4.476412 6.100117 5.712603 4.399116 6.744212 6.666169 5.569323 6.585873 2.036393 3.586966 4.756035 4.585941 4.352452 3.672274 3.811882 1.762427 0.000000 9.579213 2.480278 5.206832 5.418825 7.146344 2.832999 2.191075 3.597593 4.177598 2.712432 1.091318 3.471411 4.348121 5.499432 6.335443 6.732062 5.647022 6.603717 7.861084 6.944254 7.933234 3.306512 4.507601 4.257789 4.750126 3.771217 2.896578 2.598701 1.767779 1.767227 0.000000 9.039598 4.171051 4.085106 5.252851 5.914225 2.835063 2.204394 3.282409 2.838026 2.803693 3.483733 1.093522 4.796061 5.571234 4.615410 6.098725 6.180152 6.166294 7.091525 7.161544 7.555686 3.388498 2.963257 3.294356 2.152852 2.558920 3.236555 3.777580 3.714421 3.820673 4.349167 0.000000 9.631657 4.567597 5.453829 6.435791 7.408220 3.519234 2.163404 4.006260 4.089850 2.677859 2.744313 1.094044 5.515156 6.276257 6.164871 7.071016 6.553103 7.483340 7.997472 7.538000 8.191013 3.669620 4.042192 4.364602 3.716641 2.914456 2.516480 3.721140 2.466594 3.179560 3.718898 1.760008 0.000000 7.878835 4.115912 4.727533 5.758509 6.406701 2.878006 2.203262 2.677870 3.645964 3.476690 2.750187 1.092195 4.156027 4.670845 5.219840 5.419076 4.929385 6.621443 6.269601 5.846461 6.441589 2.222067 2.582351 4.328144 3.279421 3.755809 3.757843 4.347985 2.993399 2.614233 3.788535 1.769634 1.761209 0.000000 6.519449 2.946037 2.581895 2.577147 3.011445 2.879759 4.382490 2.190531 3.238014 5.413556 4.878684 5.047676 1.089818 2.130321 2.846778 2.641844 3.378068 2.795772 4.021227 4.543331 4.777621 3.054052 2.569008 4.054592 3.858511 5.663366 6.374865 5.355118 5.941662 4.575489 4.945271 5.147981 6.098310 4.848667 0.000000 6.537324 2.595833 3.860835 3.797228 4.740319 2.885669 4.029142 2.157921 3.957195 5.202902 3.946543 4.879257 1.092427 2.142356 4.437997 3.354417 2.701250 4.331843 4.532025 4.067083 4.794649 2.445648 3.057223 4.666063 4.641976 5.771557 5.986568 5.095202 5.002193 3.447690 3.880342 5.342058 5.787632 4.586156 1.752645 0.000000 8.824687 0.969327 2.529372 2.145594 4.122629 1.979193 3.246662 2.794470 2.454735 3.694993 3.744127 4.516940 2.759992 4.264002 3.712833 5.088954 5.159277 3.294648 6.461114 6.516586 7.054339 3.536164 3.556903 2.623348 3.506472 4.086703 4.670419 3.240022 4.775749 3.984444 3.416970 4.736807 5.374152 4.815830 2.517925 2.588962 0.000000 7.713527 4.798269 2.130136 3.234379 2.156451 3.866260 4.993112 3.634214 2.869985 5.652513 6.248802 4.907449 3.985448 4.470109 1.078768 4.078161 5.756432 3.161450 5.122468 6.549815 6.261922 4.575582 2.880347 3.666036 2.548106 5.240950 6.624755 5.973387 7.055523 6.245242 6.693573 4.266178 5.922771 4.925708 3.476467 4.966304 4.494020 0.000000 4.876619 5.221828 3.873290 4.256071 3.152369 4.688664 6.017187 3.521860 4.717735 7.192099 6.628871 6.122204 2.733414 2.153101 3.184020 1.085113 3.389119 3.821145 2.142354 3.872770 3.377379 4.170402 3.151114 5.704337 4.844220 7.250186 8.113440 7.380604 7.581261 6.130729 6.966694 6.003334 7.190339 5.640114 2.429809 3.667543 4.872418 3.264555 0.000000 4.876856 4.731794 5.891870 6.140199 6.561808 4.581799 5.194179 3.314320 5.806435 6.648615 4.702246 5.512849 2.733628 2.153779 6.158819 3.389160 1.085307 6.510180 3.872795 2.141808 3.377664 2.790028 3.883965 6.668976 6.148577 7.295112 7.177619 6.820522 5.475626 3.721344 4.952779 6.148385 6.250681 4.768494 3.717599 2.527005 5.002405 6.334768 4.291180 0.000000 9.027211 4.777457 3.141673 2.105108 2.154050 5.095224 6.616886 5.220301 4.485034 6.990950 7.433331 7.440092 4.483701 5.322695 3.147197 5.196438 6.615103 1.079377 6.385590 7.595548 7.478032 6.248278 5.343352 4.715031 5.194118 6.900095 8.074435 6.614056 8.472022 7.491028 7.247849 7.202331 8.456695 7.596387 3.407108 4.806800 3.847268 4.175851 4.391485 7.015858 0.000000 2.872394 7.437362 6.292566 6.725733 5.396886 6.826071 7.942359 5.420136 7.007269 9.273192 8.359084 7.765434 4.687930 3.416991 5.478100 2.158179 3.870613 6.190266 1.083104 3.406008 2.153071 5.697811 4.961241 8.047211 6.954744 9.369074 10.086699 9.580749 9.203287 7.643016 8.812033 7.697976 8.740464 7.027999 4.714857 5.466956 7.200612 5.273141 2.473229 4.955871 6.620369 0.000000 2.873194 7.101083 7.703153 8.053063 7.892937 6.752883 7.337454 5.287355 7.783125 8.857553 6.928669 7.293961 4.687852 3.417287 7.605735 3.870834 2.157761 8.132805 3.405848 1.083147 2.153763 4.779245 5.456970 8.758481 7.920268 9.403901 9.349195 9.155390 7.560543 5.885448 7.321550 7.811928 7.984170 6.348818 5.491530 4.775766 7.289069 7.571441 4.955888 2.472881 8.591305 4.298291 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;3;4;5;2;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.041,-.5504,.491;-2.5734,-.3666,-1.4981;-2.0931,1.893,.3959;-2.2473,2.4956,-.8147;-.7852,3.6497,.4554;-2.2298,-.5614,-.113;-2.9617,-1.8867,.3326;-.6867,-.6766,.0714;-2.7781,.6399,.6986;-4.4934,-1.6998,.3346;-2.63,-3.0196,-.6616;-2.5209,-2.3223,1.7443;.1784,.0637,-.9676;1.6454,-.0724,-.6366;-1.2167,2.5927,1.1343;2.3121,.9198,.0905;2.3621,-1.2157,-1.0087;-1.4425,3.5439,-.729;3.6551,.7843,.44;3.7047,-1.3724,-.6697;4.3346,-.3657,.0547;-.3917,-1.7257,.0378;-.4262,-.3245,1.0741;-3.8315,.7937,.474;-2.6635,.4705,1.7676;-4.833,-1.0555,1.1499;-4.9787,-2.6707,.4711;-4.8457,-1.2789,-.6099;-3.0903,-3.95,-.3158;-1.5558,-3.1993,-.7496;-3.0187,-2.8013,-1.6577;-2.7157,-1.5541,2.4978;-3.0854,-3.2122,2.0378;-1.4605,-2.5803,1.7885;-.0765,1.122,-1.02;-.0183,-.3589,-1.9556;-2.4269,.5632,-1.7296;-.9335,2.3049,2.1346;1.7794,1.818,.3853;1.8677,-1.9975,-1.5763;-1.3314,4.2464,-1.541;4.1618,1.5619,.9982;4.25,-2.2597,-.9673; 0.4180802 0.1513890 0.1224608 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= 1025 RedAO= T EigKep= 1.24D-06 NBF= 1025 NBsUse= 1021 1.00D-06 EigRej= 8.59D-07 NBFU= 1021 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= 1132 1132 1132 1132 1132 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.96500086909 -1323.01910181715 -0.054100948058 -1323.01905081076 0.000051006388 -1323.01937517358 -0.000324362825 -1323.01940703273 -0.000031859144 -1323.01941078604 -0.000003753309 -1323.01941114467 -0.000000358634 -1323.01941117498 -0.000000030308 -1323.01941117936 -0.000000004380 -1323.01941117937 -0.000000000009 -1323.01941117948 -0.000000000118 -1323.01941117947 0.000000000013 -1323.01941118 12 1.317742897930e+03 -6.766598732251e+03 2.291963811090e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603350057 LenY= 6602024105 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.08411 0.08850 0.09133 0.09651 0.09890 0.10331 0.10675 0.10967 0.11265 0.11782 0.11870 0.12287 0.12657 0.12825 0.13334 0.13539 0.13711 0.14115 0.14329 0.14546 0.14967 0.15282 0.15480 0.15579 0.16073 0.16522 0.16896 0.17014 0.17298 0.17450 0.17626 0.18006 0.18388 0.18739 0.18910 0.19337 0.19562 0.19980 0.20198 0.20324 0.20531 0.20822 0.20840 0.21133 0.21417 0.21587 0.21716 0.22135 0.22324 0.22616 0.22871 0.22980 0.23118 0.23399 0.23865 0.24078 0.24167 0.24600 0.24686 0.25089 0.25219 0.25327 0.25948 0.26064 0.26548 0.26621 0.27108 0.27664 0.27707 0.27987 0.28159 0.28588 0.28791 0.28891 0.29616 0.29830 0.30455 0.30696 0.30869 0.31014 0.31322 0.31757 0.32058 0.32510 0.32934 0.33359 0.33610 0.33896 0.34229 0.34451 0.34866 0.35327 0.35776 0.36117 0.36634 0.36892 0.37761 0.38160 0.38453 0.38844 0.38951 0.39467 0.39880 0.40090 0.40761 0.41339 0.41699 0.42055 0.42186 0.42641 0.42670 0.43092 0.43606 0.43764 0.43886 0.44223 0.44716 0.44897 0.45407 0.45777 0.46410 0.46543 0.46979 0.47736 0.48499 0.48777 0.49274 0.49654 0.50077 0.50445 0.51012 0.51219 0.51648 0.52175 0.52311 0.52879 0.53273 0.53785 0.54177 0.54534 0.54962 0.55515 0.55831 0.56444 0.56822 0.56891 0.57215 0.57771 0.57896 0.58268 0.58360 0.58936 0.59417 0.59818 0.59896 0.60172 0.60594 0.61077 0.61412 0.61571 0.61653 0.62197 0.62470 0.62760 0.63116 0.63762 0.63973 0.64161 0.64523 0.64627 0.65448 0.65551 0.66030 0.66455 0.66927 0.67440 0.67892 0.68118 0.68575 0.68706 0.68801 0.69445 0.70453 0.70757 0.71134 0.71864 0.72494 0.72970 0.73338 0.73550 0.73786 0.74282 0.75078 0.75229 0.75771 0.76199 0.76840 0.77205 0.77767 0.78262 0.78318 0.78845 0.79388 0.79561 0.80095 0.80683 0.81315 0.81682 0.82028 0.82805 0.83183 0.83945 0.84321 0.84392 0.84769 0.85611 0.86186 0.86483 0.87346 0.88003 0.88731 0.89246 0.89492 0.89801 0.90382 0.91280 0.91849 0.92361 0.94022 0.94717 0.95478 0.96202 0.97076 0.97932 0.98388 0.98780 0.99018 0.99298 1.00224 1.01143 1.01673 1.01725 1.02455 1.03750 1.04017 1.04289 1.04339 1.05601 1.05921 1.06287 1.06992 1.07268 1.07734 1.08045 1.08640 1.08823 1.09499 1.09580 1.10067 1.10526 1.11383 1.11886 1.12176 1.12375 1.13047 1.13532 1.13953 1.14789 1.15145 1.15678 1.16104 1.16179 1.16529 1.16860 1.17412 1.17649 1.18161 1.18784 1.19284 1.19515 1.20120 1.20731 1.20856 1.21487 1.21676 1.22190 1.22448 1.23437 1.24039 1.24334 1.25043 1.25465 1.25627 1.26129 1.26635 1.27464 1.27882 1.28757 1.28874 1.29760 1.30068 1.30278 1.30690 1.30875 1.31445 1.31732 1.32075 1.32516 1.33055 1.33780 1.34102 1.35363 1.35546 1.35717 1.36390 1.37752 1.38137 1.38550 1.38972 1.39577 1.40072 1.40627 1.40943 1.41264 1.41772 1.42882 1.43252 1.43479 1.43904 1.44627 1.44805 1.45295 1.45548 1.45827 1.46491 1.46982 1.47962 1.48424 1.48832 1.49557 1.49894 1.50746 1.50900 1.51848 1.52842 1.53124 1.53347 1.54525 1.54749 1.55354 1.55746 1.56729 1.56916 1.57352 1.58875 1.59308 1.59748 1.60415 1.61317 1.61543 1.62522 1.63985 1.64234 1.64768 1.65535 1.66151 1.66593 1.66879 1.67443 1.68686 1.70128 1.70590 1.71289 1.71951 1.73622 1.74061 1.74190 1.74660 1.76092 1.76999 1.77475 1.78093 1.78684 1.79494 1.80876 1.81513 1.82288 1.82774 1.83838 1.85634 1.86405 1.87354 1.87631 1.88398 1.88965 1.89635 1.90389 1.90763 1.92165 1.92846 1.94195 1.94756 1.95346 1.95728 1.96419 1.97770 1.98763 1.99106 2.00789 2.01473 2.02103 2.02918 2.03392 2.03510 2.04781 2.05745 2.06129 2.08017 2.08522 2.08963 2.09443 2.10160 2.10568 2.11323 2.12310 2.14171 2.14402 2.15181 2.15589 2.16056 2.17809 2.17986 2.18476 2.19121 2.20745 2.21028 2.21516 2.22571 2.23123 2.23558 2.26101 2.26451 2.26681 2.27788 2.29180 2.29864 2.30871 2.31808 2.33135 2.33506 2.35743 2.37482 2.37712 2.39731 2.40281 2.41248 2.42234 2.42729 2.42992 2.43292 2.44828 2.45394 2.46906 2.48102 2.50573 2.51085 2.51478 2.52405 2.53648 2.55554 2.55933 2.56539 2.57597 2.59349 2.61575 2.62287 2.63372 2.64898 2.67642 2.67789 2.68316 2.68897 2.72985 2.74115 2.75739 2.77575 2.79088 2.80505 2.80615 2.80963 2.81369 2.82358 2.84149 2.84700 2.85624 2.85851 2.86785 2.87081 2.87570 2.88382 2.88917 2.89301 2.90842 2.91601 2.91908 2.92915 2.93529 2.93960 2.95126 2.95299 2.95415 2.96792 2.97354 2.97496 2.98931 2.99533 2.99973 3.00680 3.01145 3.02078 3.02450 3.03901 3.04913 3.05294 3.06733 3.07616 3.08502 3.09047 3.09371 3.11898 3.12645 3.12940 3.14622 3.14895 3.15684 3.16866 3.17177 3.17924 3.18254 3.19987 3.20284 3.20899 3.21498 3.21741 3.22048 3.23562 3.24112 3.25293 3.26341 3.26818 3.26926 3.27332 3.27840 3.28860 3.29408 3.30159 3.30901 3.31632 3.32168 3.33292 3.33459 3.34293 3.34996 3.36591 3.36888 3.37340 3.38474 3.39332 3.39416 3.39651 3.40304 3.40417 3.41018 3.42834 3.43247 3.44223 3.45732 3.46660 3.47750 3.48286 3.49170 3.50013 3.51199 3.52053 3.53518 3.54372 3.55581 3.55802 3.56462 3.57762 3.58266 3.59512 3.60446 3.60928 3.62512 3.62835 3.64108 3.65173 3.65418 3.65780 3.67505 3.68864 3.70003 3.70719 3.71377 3.73369 3.73948 3.74471 3.76374 3.76453 3.78464 3.79562 3.80351 3.81914 3.83700 3.84149 3.84720 3.86631 3.86796 3.87876 3.88427 3.90807 3.91105 3.91750 3.92839 3.95259 3.95578 3.96930 3.98009 3.98565 3.98971 3.99761 4.00365 4.01796 4.02285 4.02786 4.04346 4.04841 4.05862 4.06979 4.08272 4.09173 4.11216 4.11789 4.12940 4.13837 4.15844 4.16117 4.16857 4.18995 4.20079 4.20454 4.21575 4.22681 4.25309 4.26115 4.27101 4.28195 4.29439 4.30314 4.32111 4.32565 4.33491 4.34792 4.35277 4.36365 4.36672 4.37103 4.38020 4.38525 4.39438 4.40435 4.41083 4.41516 4.42070 4.43656 4.43840 4.44466 4.45401 4.45852 4.47042 4.47431 4.48154 4.49828 4.50698 4.51521 4.51831 4.52657 4.53868 4.54374 4.55069 4.55748 4.56380 4.56934 4.58831 4.59618 4.60363 4.61253 4.62692 4.63090 4.64814 4.65193 4.66752 4.67557 4.68185 4.69786 4.70007 4.70843 4.72558 4.75493 4.76041 4.77788 4.79960 4.80059 4.80893 4.82533 4.83870 4.84096 4.85842 4.88060 4.89163 4.90671 4.91324 4.91709 4.92922 4.95937 4.97620 4.99346 4.99587 5.00686 5.02214 5.03297 5.04912 5.06466 5.08586 5.11044 5.15732 5.16281 5.18439 5.19469 5.21528 5.24430 5.25118 5.26643 5.28345 5.33330 5.37417 5.39005 5.42707 5.44064 5.45510 5.46850 5.49027 5.51033 5.51587 5.55330 5.59023 5.60940 5.63492 5.67110 5.71201 5.74000 5.74715 5.82113 5.82794 5.83707 5.84529 5.85514 5.86432 5.86905 5.88443 5.89731 5.90123 5.92750 5.94954 5.95306 5.96880 6.00286 6.03989 6.06829 6.10840 6.18446 6.19443 6.23460 6.43324 6.51535 6.59152 6.68678 7.08912 7.12168 7.14405 7.18564 7.19107 7.19159 7.21304 7.23643 7.24177 7.26159 7.27609 7.28600 7.29511 7.30631 7.32288 7.33724 7.35171 7.36210 7.36924 7.37788 7.38418 7.39137 7.39742 7.41321 7.41849 7.43535 7.44273 7.46256 7.48817 7.52113 7.55066 7.55977 7.56433 7.59303 7.60148 7.62275 7.63408 7.66007 7.70614 7.71206 7.72232 7.76671 7.78485 7.80960 7.84083 7.86524 7.86574 7.87928 7.88550 7.90623 7.95240 7.95950 7.96610 7.98360 7.99507 8.01319 8.01880 8.02129 8.03222 8.07168 8.09877 8.13739 8.16785 8.20871 8.26893 8.28440 8.31529 8.35043 8.35384 8.38084 8.40060 8.42293 8.47089 8.48941 8.64362 8.71890 8.74993 8.82972 8.88800 9.00008 9.37381 10.02165 10.18914 10.45109 10.49738 10.54979 10.56908 10.58011 10.67175 10.71041 10.78476 10.91312 10.98495 11.09614 11.28150 11.48313 12.30197 14.52047 14.57680 14.60248 14.91168 15.14856 24.00655 24.35928 24.42052 24.42921 24.45441 24.45814 24.48518 24.54204 24.56672 24.95898 24.96340 24.99842 25.14973 25.36374 25.40160 25.78353 26.03178 27.05283 28.07900 36.19187 36.21485 36.32795 50.35124 216.03224 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 N N N 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 H H -0.328881 -0.863365 -0.039893 -0.765642 -0.890315 0.580417 -0.107454 -0.208297 0.216965 -0.409454 -0.523827 -0.482291 -0.304151 0.730438 0.250793 -0.484259 -0.295311 0.479730 -0.627822 -0.788342 0.983489 0.155174 0.150483 0.174327 0.165134 0.164626 0.153338 0.156509 0.154885 0.164026 0.161606 0.155879 0.152535 0.171646 0.209542 0.142870 0.327863 0.245672 0.193517 0.155542 0.200988 0.159668 0.161642 -0.00000 -3.7081 -1.8025 2.7912 4.9789 -155.4814 -141.0453 -132.8414 0.5685 -11.9039 -0.3399 -12.3587 2.0774 10.2813 0.5685 -11.9039 -0.3399 -122.2818 -55.9512 10.5359 7.5657 4.3651 24.2947 -4.6354 16.1964 -24.7797 15.5144 -8858.1914 -3083.9315 -738.2135 48.0532 -96.3851 -15.2375 -124.9466 1.7511 11.3560 -1794.1930 -1510.4844 -576.0019 47.4404 -4.0191 -31.4735 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-08-16T00:00:00.000 0 Single Point tebuconazoleCONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1323.0194112 RMSD=3.333e-09 Dipole=-1.7379276,-0.1161348,-0.8962616 Quadrupole=-4.9410662,0.870963,4.0701031,-2.2073992,10.1469893,4.7420298 PG=C01 [X(C16H22Cl1N3O1)] 0 5.0417502696 2.7848780031 -1.5847070712 0 -2.4339312587 -0.4183512999 1.8868632501 0 -1.2863217363 -2.5946720494 0.1925868245 0 -1.0365761185 -2.9949328852 1.4693036255 0 0.6137203138 -3.6812038555 0.095052495 0 -2.3643296183 -0.3422352043 0.4501627568 0 -3.62444108 0.4941462973 -0.0007275444 0 -1.0393023862 0.335068064 -0.0122926938 0 -2.4576095221 -1.7809536884 -0.1189878276 0 -4.9311676976 -0.2751514689 0.284991837 0 -3.6774631686 1.8170342078 0.7922557966 0 -3.5695506788 0.8214955982 -1.5063283287 0 0.1682249832 0.180464331 0.9332179939 0 1.3989041116 0.8219608775 0.3382478093 0 -0.2912194004 -3.0092850968 -0.6078089885 0 2.3267112582 0.0626094119 -0.3829043475 0 1.6173786198 2.1996980628 0.4541231865 0 0.1134508208 -3.6422256231 1.3577333437 0 3.4434722709 0.6519653503 -0.9742280276 0 2.7262674211 2.8098297382 -0.1291336257 0 3.627113082 2.023364321 -0.8396741977 0 -1.202120777 1.4050127602 -0.1439192914 0 -0.77469071 -0.0511870828 -1.0011995193 0 -3.3196944547 -2.2945529168 0.3015025992 0 -2.5478981229 -1.7639992973 -1.2034685261 0 -5.0662584615 -1.1290134281 -0.384228257 0 -5.7862600947 0.3896503115 0.1316598962 0 -4.9661734184 -0.6337199279 1.3162873345 0 -4.5174544704 2.4196105835 0.4340938917 0 -2.7710799235 2.4152325018 0.6713832749 0 -3.8231004274 1.6362015111 1.8585880954 0 -3.5156328735 -0.0771891242 -2.1270125184 0 -4.4810248249 1.3555203243 -1.7908715189 0 -2.7233029887 1.4626331462 -1.7626430341 0 0.3810286616 -0.8675847276 1.1430038602 0 -0.069505277 0.6530177457 1.889028838 0 -1.8907508993 -1.1625881449 2.1879626282 0 -0.2700741105 -2.8076343595 -1.6673509828 0 2.1822665637 -1.0082974289 -0.4817154257 0 0.9136457175 2.8093223649 1.0118063429 0 0.5978828541 -4.0964841998 2.2086328493 0 4.1576956832 0.0525588487 -1.5253281737 0 2.8869873921 3.8762689441 -0.0287167719