Gaussian 16 GINC-DEPAZ03 PAULAPLA Optimization metconazole_cis CONF22 octanol EM64L-G16RevC.01 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 85 85 624 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C17H22ClN3O)] C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2546,.9056,.7822;-1.7012,.4139,-1.6024;-.5548,-2.1262,-.5881;-.7307,-2.2237,-1.9083;-.6171,-4.2572,-.9945;-1.6526,.086,-.2322;-3.0387,-.4552,.2516;-1.5269,1.4202,.5362;-3.8948,.8237,.2116;-2.9567,1.9916,.539;-.4568,-.831,.056;-.5191,2.4423,.0023;-2.9748,-.9838,1.6881;-3.6666,-1.5332,-.6283;.9274,2.0787,.188;-.4854,-3.3454,-.0568;1.468,1.9484,1.4663;1.7625,1.848,-.9012;2.7921,1.5886,1.6588;3.0931,1.4906,-.7306;-.7656,-3.5191,-2.1075;3.5962,1.359,.5527;-1.2457,1.1825,1.5662;-4.7355,.75,.9036;-4.3234,.9506,-.7836;-3.0528,2.7832,-.2061;-3.1819,2.4496,1.5023;-.3444,-1.0096,1.1236;.464,-.3621,-.2893;-.7088,3.3812,.5322;-.719,2.6451,-1.0505;-2.3655,-1.8853,1.7765;-2.5883,-.255,2.4021;-3.9774,-1.2534,2.0258;-3.6722,-1.2625,-1.6843;-3.1865,-2.5071,-.5267;-4.71,-1.6735,-.3354;-1.5589,-.3904,-2.1226;-.3376,-3.5201,.9974;.8482,2.1297,2.3368;1.37,1.9391,-1.9067;3.19,1.4921,2.6601;3.7241,1.3148,-1.5915;-.9038,-3.941,-3.0908; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2587692/Gau-5401.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2587692/" chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF22/o #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 metconazole_cis CONF22 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7346 1.4097 0.9684 1.3353 1.4498 1.3318 1.3111 1.3146 1.3438 1.5647 1.5448 1.5342 1.5395 1.532 1.5267 1.5397 1.5314 1.0938 1.5334 1.0913 1.0911 1.0914 1.0901 1.0882 1.0895 1.5029 1.0946 1.0906 1.0917 1.091 1.0917 1.0901 1.0906 1.0927 1.3941 1.3917 1.0787 1.3855 1.0839 1.3883 1.0833 1.3866 1.0819 1.3846 1.0818 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.8913 120.8876 109.5413 129.5688 103.0553 102.7645 110.5138 106.5779 110.398 102.5341 115.1912 111.0602 101.3794 111.8588 115.4905 109.5231 110.0548 108.2955 104.2318 117.166 107.5538 111.3511 108.5163 107.7082 106.6744 110.846 109.8043 112.7868 110.2733 106.4775 106.5643 110.4687 110.4497 110.657 112.4742 106.2816 113.4396 107.2326 107.5021 111.2784 109.9941 107.1168 115.3939 106.8343 109.8783 108.3302 109.9152 106.0198 112.591 113.4471 109.6918 107.5108 106.473 106.7317 112.6449 113.3159 109.1975 108.3195 106.657 106.3088 120.606 121.3955 117.9948 110.1904 123.0479 126.7613 121.4841 119.9356 118.5803 121.4416 119.6771 118.8791 119.102 120.2149 120.6828 119.1184 120.2036 120.6777 114.4475 121.8933 123.6592 119.4816 119.6625 120.8557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -83.231 166.0891 45.3775 179.8163 0.3141 55.2392 178.5108 -66.5964 -125.3694 -2.0978 112.795 -0.274 179.514 -179.7198 0.0682 -0.2617 179.6936 0.1046 -179.6736 0.1045 -179.8499 -70.4782 172.9043 48.4343 42.8038 -73.8138 161.7163 163.5601 46.9425 -77.5274 78.4056 -45.122 -166.5157 -37.7455 -161.2731 77.3332 -161.3083 75.1641 -46.2297 -64.8847 174.0933 55.5506 61.1366 -59.8855 -178.4281 177.1208 56.0988 -62.4439 -32.0482 -155.1876 87.4442 86.2665 -36.8729 -154.2411 -154.7862 82.0744 -35.2938 -67.5783 54.8118 174.0549 -179.1582 -56.768 62.475 60.8126 -176.7973 -57.5542 -48.998 74.4142 -167.3007 65.0021 -171.5857 -53.3006 -175.3019 -51.8897 66.3954 17.9392 -102.3172 140.3883 145.1596 24.9032 -92.3912 -96.4593 143.2843 25.9898 -70.752 168.7607 54.1788 169.4266 48.9393 -65.6426 50.5612 -69.9261 175.492 9.1885 129.3235 -111.9772 131.1097 -108.7553 9.9439 -109.9996 10.1355 128.8347 -63.6457 115.6434 56.0231 -124.6878 171.4426 -9.2683 178.7264 -1.2469 -0.5863 179.4403 -178.9221 0.5318 0.385 179.8388 0.2643 -179.9115 -179.762 0.0622 0.1327 179.922 -179.3253 0.464 -179.9037 0.2764 0.2729 -179.547 179.7094 -0.471 -0.0788 179.7408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 646 A 624 A 985 646 2021.5309959434 44 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= 624 RedAO= T EigKep= 1.12D-06 NBF= 624 NBsUse= 623 1.00D-06 EigRej= 8.96D-07 NBFU= 623 Berny optimization. local minimum Step number 16 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00344 0.00400 0.00453 0.00635 0.00734 0.00961 0.01119 0.01355 0.01606 0.01756 0.02194 0.02220 0.02231 0.02248 0.02266 0.02272 0.02277 0.02282 0.02371 0.02480 0.02565 0.02647 0.03202 0.03876 0.03962 0.04194 0.04325 0.04517 0.04806 0.04974 0.05123 0.05231 0.05345 0.05429 0.05490 0.05510 0.05643 0.05728 0.05806 0.06330 0.06584 0.06892 0.07222 0.07258 0.07781 0.09147 0.09699 0.09798 0.10163 0.12392 0.13120 0.13425 0.14463 0.15401 0.15655 0.15914 0.15992 0.15998 0.16000 0.16001 0.16002 0.16006 0.16024 0.16093 0.16106 0.16440 0.16737 0.18010 0.19342 0.19605 0.22006 0.23092 0.23450 0.23522 0.24152 0.24990 0.25001 0.25615 0.26461 0.27098 0.27478 0.28235 0.28563 0.28885 0.29568 0.29605 0.30192 0.31832 0.32890 0.34183 0.34295 0.34479 0.34517 0.34621 0.34657 0.34681 0.34694 0.34749 0.34797 0.34840 0.34861 0.34977 0.35044 0.35498 0.35548 0.35639 0.35765 0.35778 0.36149 0.36185 0.38048 0.40360 0.41244 0.43081 0.43199 0.47040 0.47415 0.48040 0.48654 0.49725 0.53216 0.54044 0.56277 0.59773 0.63034 -2.80674787e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 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1.84766 1.94487 1.90116 1.97466 1.91967 1.87526 1.85440 1.93791 1.92107 1.94143 1.94504 1.86517 1.98018 1.86788 1.87407 1.93592 1.91097 1.89177 2.01100 1.86196 1.90446 1.89647 1.91732 1.86665 1.95260 1.96964 1.90761 1.88466 1.87016 1.87499 1.95014 1.96469 1.90537 1.89334 1.87589 1.87070 2.10256 2.11795 2.06232 1.92445 2.14384 2.21489 2.11964 2.08848 2.07504 2.11874 2.08665 2.07763 2.07276 2.10759 2.10284 2.07370 2.10532 2.10415 1.99442 2.12821 2.16055 2.08103 2.08307 2.11908 -1.47309 2.85722 0.76180 -3.12215 0.00424 1.01971 -3.12238 -1.09428 -2.10323 0.03787 2.06597 -0.00130 -3.14076 3.12333 -0.01613 -0.00592 3.13782 -0.00217 3.13718 0.00521 -3.13858 -1.26410 2.98572 0.81319 0.72886 -1.30451 2.80615 2.84424 0.81087 -1.36166 1.52289 -0.64515 -2.74194 -0.50595 -2.67399 1.51241 -2.67810 1.43705 -0.65974 -1.12488 3.05525 0.96825 1.05448 -1.04857 -3.13557 3.10138 0.99833 -1.08867 -0.68665 -2.84033 1.37699 1.37146 -0.78222 -2.84808 -2.81399 1.31551 -0.75035 -1.22727 0.90241 2.98753 3.12189 -1.03162 1.05351 1.00291 3.13259 -1.06547 -0.88355 1.25202 -2.95608 1.09187 -3.05575 -0.98067 -3.08295 -0.94738 1.12771 0.08228 -2.03103 2.19044 2.29953 0.18623 -1.87549 -1.91340 2.25648 0.19476 -1.14393 3.03285 1.02198 3.02964 0.92324 -1.08764 0.94671 -1.15969 3.11262 0.38500 2.49604 -1.70765 2.51977 -1.65237 0.42712 -1.66629 0.44476 2.52425 -1.18366 1.92908 0.90381 -2.26664 2.94039 -0.23006 3.09904 -0.03534 -0.01460 3.13421 -3.10073 0.02140 0.01265 3.13477 0.00385 -3.13905 3.13828 -0.00462 -0.00002 3.13472 -3.12224 0.01249 -3.13464 0.00942 0.00825 -3.13087 3.13276 -0.01130 -0.00198 3.13714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000734 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.376198e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7706 1.4375 0.9712 1.3601 1.463 1.3419 1.3236 1.3286 1.3581 1.5758 1.56 1.5409 1.5444 1.542 1.534 1.5559 1.5426 1.093 1.539 1.0935 1.0933 1.0928 1.093 1.0878 1.0884 1.5106 1.0958 1.0913 1.0928 1.0928 1.0942 1.0918 1.0922 1.095 1.4006 1.3983 1.0785 1.3926 1.0853 1.3947 1.0842 1.3916 1.0831 1.3897 1.0831 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.3691 120.9082 109.3357 129.749 103.0648 103.0635 109.9944 107.1109 109.4951 103.5491 115.5877 110.6745 100.6649 111.7301 114.8084 109.8083 110.7978 108.7826 105.3196 116.2398 106.928 111.696 108.8067 107.5829 105.8634 111.4331 108.9278 113.14 109.9887 107.4449 106.2493 111.0343 110.0692 111.2358 111.4422 106.8661 113.4568 107.0211 107.3765 110.9203 109.4886 108.3914 115.2217 106.6828 109.1169 108.6599 109.8542 106.9515 111.8761 112.8514 109.2978 107.9834 107.1523 107.4293 111.7346 112.5685 109.1691 108.4808 107.4809 107.183 120.4678 121.3498 118.1625 110.2628 122.8327 126.9044 121.4464 119.6612 118.8911 121.395 119.5563 119.0395 118.7604 120.7562 120.4833 118.8141 120.6264 120.5584 114.2721 121.9372 123.7906 119.2345 119.3512 121.4141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -84.3984 163.7092 43.6523 -178.8872 0.2392 58.4253 -178.8978 -62.6959 -120.5025 2.1743 118.3763 -0.0658 -179.9522 178.9593 -0.9271 -0.342 179.7873 -0.134 179.7466 0.3061 -179.826 -72.4325 171.0632 46.5861 41.756 -74.7483 160.7747 162.9577 46.4535 -78.0236 87.2639 -36.9558 -157.0928 -28.9799 -153.1996 86.6634 -153.4359 82.3444 -37.7926 -64.4504 175.0532 55.4768 60.4178 -60.0786 -179.655 177.6975 57.2011 -62.3753 -39.3436 -162.741 78.894 78.578 -44.8193 -163.1843 -161.2308 75.3719 -42.9932 -70.318 51.7035 171.1723 178.8698 -59.1086 60.3602 57.4621 179.4837 -61.0475 -50.6222 71.7373 -169.3692 62.5603 -175.0803 -56.1867 -176.6388 -54.2794 64.6142 4.7049 -116.3791 125.4933 131.7439 10.66 -107.4676 -109.6392 129.2768 11.1492 -65.5413 173.7704 58.5556 173.5861 52.8977 -62.317 54.2429 -66.4454 178.3398 22.0656 143.0201 -97.834 144.3797 -94.6658 24.4801 -95.4636 25.4909 144.6369 -67.8195 110.5277 51.7841 -129.8687 168.4718 -13.181 177.5618 -2.0252 -0.8372 179.5759 -177.6588 1.2261 0.7253 179.6102 0.2205 -179.8545 179.8105 -0.2644 -0.0013 179.606 -178.8918 0.7154 -179.6011 0.54 0.4736 -179.3853 179.4935 -0.6477 -0.114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0572229602 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2546,.9056,.7822;-1.7012,.4139,-1.6024;-.5548,-2.1262,-.5881;-.7306,-2.2237,-1.9083;-.6171,-4.2572,-.9945;-1.6526,.086,-.2322;-3.0387,-.4552,.2516;-1.5269,1.4202,.5362;-3.8948,.8237,.2116;-2.9567,1.9916,.539;-.4568,-.831,.056;-.5191,2.4423,.0023;-2.9748,-.9838,1.6881;-3.6666,-1.5332,-.6283;.9273,2.0787,.188;-.4854,-3.3454,-.0568;1.468,1.9484,1.4663;1.7625,1.8481,-.9012;2.7921,1.5886,1.6588;3.0931,1.4906,-.7306;-.7656,-3.5191,-2.1075;3.5962,1.359,.5527;-1.2457,1.1825,1.5662;-4.7355,.75,.9036;-4.3234,.9506,-.7836;-3.0528,2.7832,-.2061;-3.1819,2.4496,1.5023;-.3444,-1.0096,1.1236;.464,-.3621,-.2893;-.7088,3.3812,.5322;-.719,2.6451,-1.0505;-2.3655,-1.8853,1.7765;-2.5883,-.255,2.4021;-3.9774,-1.2534,2.0258;-3.6722,-1.2625,-1.6842;-3.1865,-2.5071,-.5267;-4.71,-1.6735,-.3354;-1.5589,-.3904,-2.1226;-.3376,-3.5201,.9974;.8482,2.1297,2.3368;1.37,1.9392,-1.9067;3.19,1.4921,2.6601;3.7241,1.3148,-1.5915;-.9038,-3.941,-3.0908; 0.000000 7.369643 0.000000 6.694720 2.965678 0.000000 7.270079 2.827126 1.335334 0.000000 8.017994 4.833680 2.170293 2.232284 0.000000 7.029246 1.409734 2.495099 2.998950 4.529521 0.000000 8.420937 2.445703 3.109198 3.622125 4.676788 1.564664 0.000000 6.805418 2.369919 3.845272 4.459521 5.950115 1.544813 2.425644 0.000000 9.167554 2.875816 4.527350 4.877738 6.165510 2.401810 1.539479 2.463403 0.000000 8.286332 2.941218 4.898527 5.358447 6.846369 2.434493 2.464964 1.539732 1.533413 0.000000 6.013631 2.418442 1.449842 2.423407 3.587196 1.534223 2.616400 2.538438 3.818634 3.801268 0.000000 6.025333 2.843714 4.606613 5.046394 6.773937 2.625277 3.847858 1.531445 3.749590 2.536359 3.274338 0.000000 8.491987 3.795160 3.513219 4.416737 4.844612 2.565218 1.532046 3.033634 2.508696 3.189656 3.004536 4.539924 0.000000 9.355519 2.933098 3.168023 3.276412 4.105302 2.614393 1.526698 3.828529 2.512517 3.780389 3.356211 5.109761 2.479206 0.000000 4.522656 3.589737 4.525540 5.064934 6.627773 3.286898 4.706828 2.564777 4.982863 3.900817 3.224902 1.502902 5.182328 5.900603 0.000000 7.191840 4.242631 1.331783 2.178635 1.314553 3.628713 3.868844 4.914015 5.392357 5.911498 2.517069 5.788083 3.849539 3.705506 5.610423 0.000000 3.986671 4.670744 4.991525 5.798990 6.993791 4.011488 5.250092 3.180187 5.621336 4.521024 3.663241 2.517098 5.327857 6.547838 1.394120 5.844676 0.000000 3.989594 3.813885 4.611150 4.879432 6.553271 3.900682 5.448413 3.615100 5.855998 4.936106 3.608211 2.524834 6.096396 6.401782 1.391711 5.721720 2.387859 0.000000 2.701615 5.674949 5.481834 6.298169 7.268849 5.058569 6.336841 4.465657 6.884347 5.870648 4.356497 3.799520 6.314718 7.529407 2.425036 6.166823 1.385514 2.771412 0.000000 2.702362 4.990480 5.138969 5.459285 6.846356 4.974236 6.507663 4.791001 7.082610 6.201804 4.314020 3.806620 6.985150 7.405934 2.424866 6.053646 2.770686 1.388311 2.410191 0.000000 8.010696 4.074240 2.071992 1.311128 1.343769 4.159362 4.485565 5.653830 5.833557 6.494072 3.464408 6.328521 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0.3752463 0.1786870 0.1378434 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= 643 643 643 643 643 MxSgAt= 44 MxSgA2= 44. 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= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 624 1.00D-06 EigRej= -1.00D+00 NBFU= 624 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= 643 643 643 643 643 MxSgAt= 44 MxSgA2= 44. 1 3.95132064e-01 -1.34120242e+00 1.10939747e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014719931 -0.004070659 0.001978102 -0.000529263 0.004485999 -0.014546575 0.001530241 0.006310313 0.010152149 -0.001332939 0.010468946 -0.015570717 0.000177561 -0.015549076 -0.000300143 0.002695166 -0.002547211 0.012110442 -0.003252523 -0.002498182 0.000284087 0.001373729 0.002826495 0.003850641 -0.005494322 0.001732024 -0.000483525 -0.002282478 0.004701405 0.001007381 0.005375831 0.004114063 0.004653644 0.000298235 0.003647021 -0.001329079 0.000492129 -0.003044603 0.006114188 -0.001982967 -0.004122549 -0.002975199 -0.001302994 0.001407834 -0.000459575 0.002129953 -0.001721403 0.016785096 -0.002452006 0.000772407 0.003968068 -0.001208549 0.000895846 -0.004417564 0.000867122 -0.000228658 0.005118754 0.002075247 -0.000637029 -0.004723062 -0.002565389 -0.008125850 -0.015177773 -0.007361278 0.001857347 -0.001059354 0.000247260 -0.000497095 -0.001157924 -0.000993208 -0.000557962 0.001077630 0.000488592 -0.000184396 -0.001616335 0.000344615 0.000673274 -0.001316511 -0.000204813 0.000555053 0.002058095 -0.001032748 0.000100341 0.000038915 -0.001126046 0.000488974 -0.001293622 -0.000300506 0.000847277 0.001164495 -0.000659317 -0.001166093 -0.000864817 0.000920973 -0.001032403 -0.000963358 0.000502563 0.001448583 0.000066645 -0.002070355 -0.000106410 -0.000278618 0.001236768 0.001263674 -0.001231306 0.002148818 -0.000730441 0.000160004 -0.001737773 0.000372386 0.001048214 0.000235235 -0.002267901 -0.001314232 -0.000300919 0.000572776 0.000245373 -0.001022220 0.000241814 0.000508119 -0.000726777 0.000029150 -0.000912352 0.001093788 -0.000216218 0.000720829 0.001084426 -0.000367324 -0.000563922 -0.000098793 -0.000141543 -0.000555308 0.016785096 0.004305189 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.07924817402 -1361.07925654924 -0.000008375223 -1361.07925657401 -0.000000024762 -1361.07925664520 -0.000000071193 -1361.07925664765 -0.000000002453 -1361.07925664823 -0.000000000578 -1361.07925664836 -0.000000000134 -1361.07925664824 0.000000000127 -1361.07925664839 -0.000000000157 -1361.07925664824 0.000000000151 -1361.07925665 10 1.355971177595e+03 -7.222099195293e+03 2.487865410420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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) PT162512.600S 2021-07-26T19:08:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.334272 -0.252093 0.226779 -0.232590 -0.243142 0.228428 0.543181 0.765104 -0.496417 -0.511533 -1.061148 -1.094157 -0.630966 -0.636725 0.875151 0.015289 -0.904113 -0.392569 -0.322294 -0.677759 -0.044142 0.676592 0.150263 0.154511 0.169853 0.164819 0.161442 0.191775 0.262363 0.185117 0.171270 0.142869 0.160766 0.158892 0.167116 0.147683 0.158099 0.281690 0.181523 0.156265 0.151804 0.171602 0.173805 0.171325 -0.00000 -101.55597 -19.11647 -14.40895 -14.34971 -14.31657 -10.24482 -10.23767 -10.23243 -10.22802 -10.21591 -10.18647 -10.18575 -10.18546 -10.18035 -10.17889 -10.17814 -10.17319 -10.16670 -10.15669 -10.15300 -10.15277 -10.14820 -9.47054 -7.23493 -7.22549 -7.22518 -1.09306 -1.02357 -0.91467 -0.89398 -0.85709 -0.84663 -0.83640 -0.78474 -0.75926 -0.75096 -0.74658 -0.69877 -0.68121 -0.66399 -0.63870 -0.63320 -0.62210 -0.60563 -0.58632 -0.55827 -0.55093 -0.53728 -0.51396 -0.50840 -0.48352 -0.48007 -0.46863 -0.46235 -0.45329 -0.44988 -0.44152 -0.43513 -0.43046 -0.42677 -0.42274 -0.41016 -0.40610 -0.39196 -0.38641 -0.38162 -0.37165 -0.37129 -0.36416 -0.35819 -0.35098 -0.34705 -0.33747 -0.32693 -0.31982 -0.31914 -0.31767 -0.31274 -0.30589 -0.30130 -0.29714 -0.27947 -0.26983 -0.26559 -0.24288 -0.02545 -0.02231 -0.01368 0.00072 0.00792 0.01148 0.01692 0.01983 0.02301 0.03069 0.03305 0.03605 0.03855 0.04079 0.04759 0.05344 0.05652 0.05824 0.06268 0.06368 0.06746 0.06999 0.07650 0.08251 0.08548 0.08814 0.08939 0.09188 0.09394 0.09977 0.10424 0.10769 0.11196 0.11473 0.11694 0.12056 0.12483 0.12537 0.12976 0.13315 0.13496 0.13827 0.14188 0.14542 0.14668 0.15015 0.15344 0.15516 0.16115 0.16248 0.16550 0.16894 0.16980 0.17207 0.17728 0.17909 0.18160 0.18305 0.18785 0.19153 0.19240 0.19415 0.19912 0.20011 0.20418 0.20603 0.21020 0.21141 0.21310 0.21581 0.21719 0.21829 0.22052 0.22412 0.22792 0.22978 0.23165 0.23380 0.23456 0.23768 0.23922 0.24383 0.24643 0.24783 0.25105 0.25192 0.25424 0.26053 0.26308 0.26484 0.26807 0.27075 0.27289 0.27632 0.27681 0.27944 0.28468 0.28641 0.28990 0.29785 0.29933 0.30022 0.30217 0.30782 0.31220 0.31338 0.31894 0.32019 0.32261 0.32435 0.32887 0.33148 0.33723 0.34133 0.34453 0.34691 0.35165 0.35467 0.36138 0.36732 0.37220 0.37547 0.38068 0.38672 0.39037 0.39814 0.40866 0.41291 0.42750 0.43228 0.43823 0.44058 0.44393 0.45712 0.45796 0.45954 0.46419 0.46855 0.48246 0.49060 0.49475 0.50046 0.50844 0.52230 0.52846 0.53110 0.54053 0.54225 0.55313 0.56046 0.56866 0.57319 0.57642 0.58594 0.58684 0.58918 0.60158 0.60490 0.60787 0.61690 0.61995 0.62403 0.63032 0.63596 0.64141 0.64603 0.65408 0.66257 0.66502 0.67101 0.67177 0.67850 0.67980 0.68387 0.69428 0.69691 0.70056 0.70424 0.70876 0.71209 0.71357 0.71937 0.72115 0.72385 0.72820 0.73383 0.74103 0.74144 0.74885 0.75259 0.75456 0.76163 0.77032 0.77324 0.77553 0.78009 0.78752 0.78796 0.80045 0.80920 0.81109 0.81439 0.81811 0.83697 0.83809 0.84199 0.84446 0.85559 0.85811 0.86674 0.87145 0.87634 0.88427 0.89094 0.89771 0.90121 0.90472 0.90676 0.91999 0.92699 0.93305 0.94304 0.94813 0.95789 0.96617 0.96815 0.98847 0.99806 1.00417 1.00940 1.01746 1.02341 1.03666 1.04884 1.06770 1.07110 1.08004 1.08641 1.10588 1.11110 1.12002 1.12446 1.13314 1.14527 1.15660 1.16600 1.16944 1.18090 1.19100 1.19842 1.20899 1.22565 1.23528 1.23962 1.24654 1.26908 1.28557 1.29098 1.30267 1.31221 1.31787 1.32663 1.33406 1.35461 1.37282 1.38428 1.39422 1.40288 1.41459 1.42537 1.44086 1.45926 1.46805 1.47714 1.48790 1.49613 1.50684 1.51410 1.52116 1.52714 1.53422 1.54418 1.54919 1.56094 1.56954 1.57387 1.58083 1.59534 1.60053 1.60503 1.61700 1.62322 1.62912 1.63250 1.63782 1.64775 1.65359 1.65835 1.67055 1.67387 1.67675 1.68801 1.69214 1.70050 1.70333 1.70555 1.71020 1.73452 1.73689 1.74584 1.75104 1.75241 1.76527 1.77001 1.78288 1.78681 1.79284 1.79452 1.80030 1.81079 1.81304 1.82424 1.83325 1.84997 1.85326 1.85392 1.88127 1.88343 1.88821 1.89379 1.90139 1.90916 1.91689 1.93178 1.93839 1.94035 1.95108 1.95538 1.97266 1.98060 1.98908 1.99456 2.00201 2.00975 2.01708 2.03783 2.04332 2.05639 2.06473 2.07564 2.08484 2.09497 2.10228 2.11147 2.13592 2.15537 2.16530 2.18322 2.19254 2.19838 2.20215 2.20907 2.22858 2.25048 2.26086 2.26473 2.27686 2.28563 2.28944 2.29675 2.31298 2.32197 2.32972 2.33199 2.34225 2.34783 2.37043 2.38582 2.41510 2.42147 2.42443 2.43710 2.43949 2.44758 2.45857 2.46175 2.47355 2.49289 2.50331 2.52819 2.53445 2.53987 2.55174 2.55965 2.56682 2.57412 2.58005 2.58869 2.60330 2.60592 2.61840 2.62508 2.63371 2.64035 2.64731 2.65660 2.66714 2.68157 2.68301 2.68890 2.70724 2.71992 2.72896 2.73770 2.74524 2.75444 2.77044 2.77474 2.78192 2.79472 2.79969 2.81180 2.81425 2.82045 2.83059 2.84035 2.85317 2.86822 2.87154 2.88163 2.89390 2.90711 2.91719 2.92614 2.92916 2.93777 2.94140 2.94507 2.95488 2.96333 2.97904 2.98295 2.99779 3.02178 3.04119 3.07130 3.08078 3.08878 3.10612 3.12503 3.13037 3.14268 3.15619 3.17238 3.18240 3.19807 3.21348 3.23939 3.25571 3.26238 3.28016 3.30485 3.33473 3.34741 3.37354 3.38142 3.44011 3.47512 3.51924 3.52547 3.55823 3.58316 3.61533 3.68373 3.68498 3.69971 3.71269 3.72066 3.80747 3.81947 3.82200 3.82521 3.83312 3.85234 3.86515 3.87694 3.92851 3.93519 3.94070 3.97533 4.00265 4.02950 4.06969 4.12846 4.15067 4.15546 4.16238 4.18805 4.24694 4.30231 4.34529 4.37336 4.40148 4.44344 4.48111 4.67447 4.81334 4.83925 5.09708 5.24941 5.44398 5.48147 5.72105 9.78093 23.60243 23.76867 23.82245 23.87964 23.91906 23.93871 23.94163 23.94798 23.96390 23.96505 23.97146 24.00104 24.02515 24.03244 24.07322 24.09755 24.17748 25.85646 26.12468 26.64366 35.49974 35.53774 35.68632 50.02280 215.77384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.349382 -0.292469 0.243384 -0.202903 -0.247463 1.058815 0.459513 0.431802 -0.454274 -0.606284 -1.425820 -1.323962 -0.650832 -0.623589 1.092834 0.001451 -0.632856 -0.572448 -0.622717 -0.622443 -0.039425 0.807047 0.157175 0.156816 0.165496 0.159558 0.171105 0.198083 0.262289 0.183009 0.174143 0.141823 0.164711 0.160526 0.167279 0.148359 0.157246 0.275056 0.187330 0.157680 0.156250 0.175292 0.176222 0.177804 -0.00000 7.30178161e-01 -1.45575618e+00 1.24994126e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8559 -3.7002 3.1770 5.2182 -158.5888 -152.4145 -132.1293 -3.8596 2.2268 -7.6410 -10.8779 -4.7036 15.5815 -3.8596 2.2268 -7.6410 83.5941 -71.9626 7.5921 -28.9074 -29.1173 -0.2162 -9.5714 15.0071 -19.6939 -5.7426 -7329.1420 -3443.9521 -838.2474 -76.7121 -14.8230 -201.5137 -152.6664 -8.2176 -8.4736 -1786.9552 -1230.9384 -612.4594 -77.0981 -77.1061 28.2852 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.0792566 1.83E-9 4.906E-6 -5.7350384,-7.2409932,12.9760317,-2.4905704,-3.9175249,-0.8752899 C01 [X(C17H22Cl1N3O1)] -1.1707015 0.6731312 1.5463155 0.000002100 0.000006590 0.000000929 0.000000250 -0.000003472 -0.000007563 -0.000003793 0.000003324 0.000011399 0.000002487 -0.000003518 0.000001292 -0.000006050 -0.000005092 0.000010320 -0.000003919 -0.000003734 0.000008468 0.000005917 -0.000002149 -0.000001390 0.000000496 0.000001024 -0.000005062 -0.000000562 -0.000002638 -0.000004470 -0.000002826 0.000000380 -0.000005426 -0.000003330 -0.000002373 -0.000003626 -0.000001487 -0.000002561 -0.000005171 -0.000001150 0.000004437 0.000001710 0.000002259 -0.000004381 0.000005217 -0.000003689 0.000003070 -0.000004301 0.000014544 0.000002829 0.000013963 -0.000004078 0.000007113 -0.000004282 -0.000002511 -0.000000319 -0.000003941 0.000001152 0.000006743 -0.000003695 0.000001135 0.000000648 -0.000000986 0.000011700 -0.000003517 0.000009139 -0.000007643 0.000006690 -0.000001102 -0.000002135 0.000004702 -0.000003518 -0.000000732 -0.000002863 -0.000004322 -0.000001358 -0.000005683 -0.000004283 -0.000003167 -0.000001759 -0.000008648 -0.000003350 0.000002100 -0.000006420 0.000001022 0.000005739 0.000002766 0.000002112 -0.000000581 0.000003523 -0.000003909 0.000001989 -0.000008168 -0.000002328 -0.000001426 -0.000007889 0.000001202 0.000002002 0.000005085 -0.000000384 0.000004429 0.000001744 0.000000573 0.000001215 0.000002402 0.000001556 -0.000008978 0.000001668 0.000004738 -0.000005923 0.000005460 0.000001952 -0.000006328 0.000002281 0.000003537 -0.000006342 -0.000000921 0.000002982 0.000002344 0.000008916 -0.000003151 0.000007685 -0.000004823 -0.000000987 -0.000003705 -0.000004195 -0.000003261 0.000010845 -0.000001525 -0.000000763 -0.000000563 -0.000001521 0.000004848 -0.000007994 0.000010967 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2716,.8169,.3633;-1.4973,.4231,-1.5196;-.5068,-2.1492,-.403;-.4803,-2.2303,-1.7603;-.6329,-4.2887,-.8582;-1.6117,.0896,-.126;-3.0631,-.4401,.184;-1.532,1.4265,.6739;-3.8726,.8716,.0882;-2.9935,1.9567,.735;-.4598,-.8528,.2735;-.5611,2.4925,.1256;-3.1681,-1.016,1.6105;-3.5939,-1.4816,-.8094;.9012,2.1167,.1734;-.597,-3.3841,.1142;1.5617,1.9883,1.4017;1.6235,1.8547,-.9949;2.8956,1.5941,1.4717;2.9607,1.4609,-.9494;-.5628,-3.5322,-1.9839;3.5784,1.3292,.2884;-1.2066,1.1729,1.686;-4.8522,.7723,.5638;-4.0425,1.1074,-.9658;-3.0877,2.909,.2072;-3.2832,2.1394,1.7729;-.4733,-1.051,1.343;.4923,-.3893,.0221;-.7112,3.3947,.7291;-.8462,2.7431,-.8976;-2.6222,-1.9574,1.7108;-2.7973,-.328,2.3743;-4.2173,-1.2254,1.8396;-3.4872,-1.1458,-1.8429;-3.0983,-2.4494,-.7069;-4.661,-1.6435,-.6247;-1.285,-.3869,-2.0117;-.6344,-3.5723,1.1755;1.0262,2.1924,2.3234;1.1328,1.9411,-1.9578;3.3947,1.4961,2.4279;3.5066,1.255,-1.8619;-.5702,-3.9406,-2.983; Gaussian 16 GINC-DEPAZ03 PAULAPLA Optimization metconazole_cis CONF22 octanol EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2716,.8169,.3633;-1.4973,.4231,-1.5196;-.5068,-2.1492,-.403;-.4803,-2.2303,-1.7603;-.6329,-4.2887,-.8582;-1.6117,.0896,-.126;-3.0631,-.4401,.184;-1.532,1.4265,.6739;-3.8726,.8716,.0882;-2.9935,1.9567,.735;-.4598,-.8528,.2735;-.5611,2.4925,.1256;-3.1681,-1.016,1.6105;-3.5939,-1.4816,-.8094;.9012,2.1167,.1734;-.597,-3.3841,.1142;1.5617,1.9883,1.4017;1.6235,1.8547,-.9949;2.8956,1.5941,1.4717;2.9607,1.4609,-.9494;-.5628,-3.5322,-1.9839;3.5784,1.3292,.2884;-1.2066,1.1729,1.686;-4.8522,.7723,.5638;-4.0425,1.1074,-.9658;-3.0877,2.909,.2072;-3.2832,2.1394,1.7729;-.4733,-1.051,1.343;.4923,-.3893,.0221;-.7112,3.3947,.7291;-.8462,2.7431,-.8976;-2.6222,-1.9574,1.7108;-2.7973,-.328,2.3743;-4.2173,-1.2254,1.8396;-3.4872,-1.1458,-1.8429;-3.0983,-2.4494,-.7069;-4.661,-1.6435,-.6247;-1.285,-.3869,-2.0117;-.6344,-3.5723,1.1755;1.0262,2.1924,2.3234;1.1328,1.9411,-1.9578;3.3947,1.4961,2.4279;3.5066,1.255,-1.8619;-.5702,-3.9406,-2.983; Optimization metconazole_cis CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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/metconazole_cis/octanol/CONF22/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7706 1.4375 0.9712 1.3601 1.463 1.3419 1.3236 1.3286 1.3581 1.5758 1.56 1.5409 1.5444 1.542 1.534 1.5559 1.5426 1.093 1.539 1.0935 1.0933 1.0928 1.093 1.0878 1.0884 1.5106 1.0958 1.0913 1.0928 1.0928 1.0942 1.0918 1.0922 1.095 1.4006 1.3983 1.0785 1.3926 1.0853 1.3947 1.0842 1.3916 1.0831 1.3897 1.0831 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.3691 120.9082 109.3357 129.749 103.0648 103.0635 109.9944 107.1109 109.4951 103.5491 115.5877 110.6745 100.6649 111.7301 114.8084 109.8083 110.7978 108.7826 105.3196 116.2398 106.928 111.696 108.8067 107.5829 105.8634 111.4331 108.9278 113.14 109.9887 107.4449 106.2493 111.0343 110.0692 111.2358 111.4422 106.8661 113.4568 107.0211 107.3765 110.9203 109.4886 108.3914 115.2217 106.6828 109.1169 108.6599 109.8542 106.9515 111.8761 112.8514 109.2978 107.9834 107.1523 107.4293 111.7346 112.5685 109.1691 108.4808 107.4809 107.183 120.4678 121.3498 118.1625 110.2628 122.8327 126.9044 121.4464 119.6612 118.8911 121.395 119.5563 119.0395 118.7604 120.7562 120.4833 118.8141 120.6264 120.5584 114.2721 121.9372 123.7906 119.2345 119.3512 121.4141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -84.3984 163.7092 43.6523 -178.8872 0.2392 58.4253 -178.8978 -62.6959 -120.5025 2.1743 118.3763 -0.0658 -179.9522 178.9593 -0.9271 -0.342 179.7873 -0.134 179.7466 0.3061 -179.826 -72.4325 171.0632 46.5861 41.756 -74.7483 160.7747 162.9577 46.4535 -78.0236 87.2639 -36.9558 -157.0928 -28.9799 -153.1996 86.6634 -153.4359 82.3444 -37.7926 -64.4504 175.0532 55.4768 60.4178 -60.0786 -179.655 177.6975 57.2011 -62.3753 -39.3436 -162.741 78.894 78.578 -44.8193 -163.1843 -161.2308 75.3719 -42.9932 -70.318 51.7035 171.1723 178.8698 -59.1086 60.3602 57.4621 179.4837 -61.0475 -50.6222 71.7373 -169.3692 62.5603 -175.0803 -56.1867 -176.6388 -54.2794 64.6142 4.7049 -116.3791 125.4933 131.7439 10.66 -107.4676 -109.6392 129.2768 11.1492 -65.5413 173.7704 58.5556 173.5861 52.8977 -62.317 54.2429 -66.4454 178.3398 22.0656 143.0201 -97.834 144.3797 -94.6658 24.4801 -95.4636 25.4909 144.6369 -67.8195 110.5277 51.7841 -129.8687 168.4718 -13.181 177.5618 -2.0252 -0.8372 179.5759 -177.6588 1.2261 0.7253 179.6102 0.2205 -179.8545 179.8105 -0.2644 -0.0013 179.606 -178.8918 0.7154 -179.6011 0.54 0.4736 -179.3853 179.4935 -0.6477 -0.114 179.7448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00301 0.00376 0.00394 0.00557 0.00611 0.00683 0.00936 0.01011 0.01521 0.01718 0.01749 0.01816 0.02052 0.02096 0.02235 0.02327 0.02468 0.02513 0.02626 0.02851 0.02900 0.03665 0.03837 0.03931 0.03972 0.04057 0.04263 0.04332 0.04396 0.04456 0.04493 0.04560 0.04649 0.04730 0.04831 0.04925 0.05342 0.05788 0.05958 0.06092 0.06368 0.06912 0.07253 0.07328 0.07473 0.08105 0.08343 0.09019 0.09539 0.10843 0.11180 0.11450 0.11636 0.11664 0.11840 0.12132 0.12197 0.12509 0.12616 0.13282 0.14011 0.14512 0.14957 0.15060 0.15333 0.15608 0.17123 0.17361 0.17967 0.18621 0.18864 0.19283 0.20154 0.20273 0.20292 0.22459 0.22879 0.23053 0.23881 0.24794 0.25257 0.25489 0.25881 0.26248 0.26892 0.27523 0.29126 0.30037 0.30491 0.31012 0.32527 0.32611 0.32820 0.32898 0.33020 0.33090 0.33364 0.33402 0.33493 0.33650 0.33708 0.34009 0.34159 0.34280 0.34899 0.34963 0.35353 0.35745 0.35921 0.36054 0.36910 0.37066 0.37282 0.37538 0.40795 0.40824 0.41679 0.43690 0.46103 0.46176 0.46548 0.49231 0.50212 0.51449 0.56588 Angle between quadratic step and forces= 68.34 degrees. 1 2 0.00012123 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 3.34594 2.71652 1.83535 2.57015 2.76465 2.53578 2.50123 2.51074 2.56653 2.97791 2.94788 2.91197 2.91854 2.91394 2.89892 2.94020 2.91505 2.06550 2.90832 2.06633 2.06609 2.06510 2.06543 2.05569 2.05674 2.85468 2.07068 2.06233 2.06517 2.06508 2.06770 2.06329 2.06393 2.06926 2.64669 2.64232 2.03806 2.63170 2.05097 2.63564 2.04881 2.62977 2.04678 2.62608 2.04673 2.03967 1.89140 2.11025 1.90827 2.26455 1.79882 1.79880 1.91976 1.86944 1.91105 1.80727 2.01739 1.93163 1.75693 1.95006 2.00378 1.91652 1.93379 1.89861 1.83817 2.02877 1.86625 1.94946 1.89904 1.87768 1.84766 1.94487 1.90115 1.97466 1.91967 1.87527 1.85440 1.93791 1.92107 1.94143 1.94503 1.86517 1.98019 1.86787 1.87407 1.93592 1.91094 1.89179 2.01100 1.86197 1.90445 1.89647 1.91732 1.86665 1.95261 1.96963 1.90761 1.88467 1.87016 1.87499 1.95014 1.96469 1.90536 1.89335 1.87590 1.87070 2.10256 2.11795 2.06232 1.92445 2.14384 2.21490 2.11964 2.08848 2.07504 2.11874 2.08665 2.07763 2.07276 2.10759 2.10283 2.07370 2.10533 2.10414 1.99442 2.12820 2.16055 2.08104 2.08307 2.11908 -1.47303 2.85726 0.76188 -3.12217 0.00417 1.01971 -3.12236 -1.09425 -2.10317 0.03795 2.06606 -0.00115 -3.14076 3.12343 -0.01618 -0.00597 3.13788 -0.00234 3.13717 0.00534 -3.13856 -1.26419 2.98562 0.81308 0.72878 -1.30460 2.80605 2.84415 0.81077 -1.36177 1.52304 -0.64500 -2.74179 -0.50579 -2.67384 1.51256 -2.67796 1.43718 -0.65961 -1.12487 3.05525 0.96825 1.05449 -1.04857 -3.13557 3.10141 0.99835 -1.08865 -0.68668 -2.84037 1.37696 1.37145 -0.78224 -2.84810 -2.81401 1.31549 -0.75037 -1.22728 0.90240 2.98752 3.12187 -1.03164 1.05348 1.00290 3.13258 -1.06548 -0.88352 1.25205 -2.95605 1.09188 -3.05573 -0.98064 -3.08293 -0.94735 1.12773 0.08212 -2.03120 2.19027 2.29937 0.18605 -1.87566 -1.91357 2.25631 0.19459 -1.14391 3.03287 1.02199 3.02965 0.92324 -1.08764 0.94672 -1.15969 3.11262 0.38512 2.49617 -1.70752 2.51990 -1.65223 0.42726 -1.66615 0.44490 2.52439 -1.18367 1.92907 0.90380 -2.26664 2.94039 -0.23005 3.09904 -0.03535 -0.01461 3.13419 -3.10073 0.02140 0.01266 3.13479 0.00385 -3.13905 3.13829 -0.00461 -0.00002 3.13472 -3.12225 0.01249 -3.13463 0.00942 0.00827 -3.13086 3.13275 -0.01130 -0.00199 3.13714 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00005 -0.00007 0.00001 -0.00005 0.00002 0.00002 -0.00003 0.00008 -0.00000 -0.00006 -0.00001 0.00008 0.00009 0.00009 0.00006 0.00008 0.00008 0.00008 0.00010 0.00010 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00008 0.00009 0.00009 0.00011 0.00011 0.00011 0.00009 0.00010 0.00010 0.00001 0.00002 0.00002 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00001 -0.00003 -0.00002 -0.00004 -0.00003 -0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 3.34596 2.71655 1.83535 2.57016 2.76463 2.53577 2.50123 2.51075 2.56653 2.97788 2.94787 2.91196 2.91855 2.91395 2.89891 2.94020 2.91504 2.06550 2.90833 2.06633 2.06609 2.06510 2.06543 2.05569 2.05674 2.85467 2.07068 2.06234 2.06518 2.06508 2.06770 2.06329 2.06393 2.06926 2.64669 2.64232 2.03806 2.63170 2.05097 2.63565 2.04881 2.62977 2.04678 2.62607 2.04673 2.03967 1.89140 2.11023 1.90827 2.26456 1.79882 1.79880 1.91976 1.86943 1.91105 1.80726 2.01737 1.93166 1.75693 1.95006 2.00380 1.91650 1.93380 1.89860 1.83816 2.02879 1.86625 1.94947 1.89903 1.87766 1.84766 1.94487 1.90116 1.97467 1.91967 1.87526 1.85440 1.93791 1.92107 1.94143 1.94504 1.86517 1.98019 1.86789 1.87407 1.93591 1.91097 1.89176 2.01099 1.86196 1.90446 1.89647 1.91732 1.86665 1.95260 1.96965 1.90761 1.88466 1.87016 1.87499 1.95015 1.96469 1.90537 1.89334 1.87589 1.87069 2.10256 2.11795 2.06233 1.92445 2.14385 2.21489 2.11964 2.08848 2.07504 2.11874 2.08665 2.07763 2.07276 2.10759 2.10284 2.07369 2.10532 2.10415 1.99443 2.12821 2.16055 2.08103 2.08307 2.11908 -1.47316 2.85715 0.76173 -3.12216 0.00420 1.01972 -3.12236 -1.09428 -2.10318 0.03792 2.06601 -0.00122 -3.14075 3.12338 -0.01616 -0.00595 3.13785 -0.00226 3.13717 0.00528 -3.13856 -1.26411 2.98571 0.81318 0.72884 -1.30452 2.80613 2.84423 0.81086 -1.36167 1.52294 -0.64511 -2.74190 -0.50589 -2.67394 1.51246 -2.67805 1.43708 -0.65970 -1.12487 3.05525 0.96827 1.05448 -1.04858 -3.13556 3.10139 0.99833 -1.08865 -0.68668 -2.84037 1.37696 1.37144 -0.78225 -2.84811 -2.81403 1.31547 -0.75039 -1.22730 0.90239 2.98752 3.12186 -1.03164 1.05349 1.00290 3.13258 -1.06548 -0.88350 1.25207 -2.95604 1.09191 -3.05570 -0.98062 -3.08291 -0.94734 1.12774 0.08220 -2.03111 2.19036 2.29947 0.18616 -1.87555 -1.91347 2.25640 0.19469 -1.14390 3.03289 1.02201 3.02965 0.92326 -1.08762 0.94673 -1.15966 3.11264 0.38507 2.49612 -1.70758 2.51984 -1.65230 0.42720 -1.66622 0.44483 2.52433 -1.18369 1.92904 0.90378 -2.26668 2.94036 -0.23010 3.09902 -0.03535 -0.01461 3.13420 -3.10072 0.02141 0.01265 3.13478 0.00385 -3.13905 3.13828 -0.00462 -0.00002 3.13472 -3.12224 0.01249 -3.13464 0.00942 0.00825 -3.13087 3.13276 -0.01130 -0.00198 3.13714 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000467 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.700306e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 41 22 42 22 43 44 1.7706 1.4375 0.9712 1.3601 1.463 1.3419 1.3236 1.3286 1.3581 1.5758 1.56 1.5409 1.5444 1.542 1.534 1.5559 1.5426 1.093 1.539 1.0935 1.0933 1.0928 1.093 1.0878 1.0884 1.5106 1.0958 1.0913 1.0928 1.0928 1.0942 1.0918 1.0922 1.095 1.4006 1.3983 1.0785 1.3926 1.0853 1.3947 1.0842 1.3916 1.0831 1.3897 1.0831 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 6 4 4 11 3 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 41 41 22 42 42 22 43 43 5 44 44 19 20 20 108.3691 120.9082 109.3357 129.749 103.0648 103.0635 109.9944 107.1109 109.4951 103.5491 115.5877 110.6745 100.6649 111.7301 114.8084 109.8083 110.7978 108.7826 105.3196 116.2398 106.928 111.696 108.8067 107.5829 105.8634 111.4331 108.9278 113.14 109.9887 107.4449 106.2493 111.0343 110.0692 111.2358 111.4422 106.8661 113.4568 107.0211 107.3765 110.9203 109.4886 108.3914 115.2217 106.6828 109.1169 108.6599 109.8542 106.9515 111.8761 112.8514 109.2978 107.9834 107.1523 107.4293 111.7346 112.5685 109.1691 108.4808 107.4809 107.183 120.4678 121.3498 118.1625 110.2628 122.8327 126.9044 121.4464 119.6612 118.8911 121.395 119.5563 119.0395 118.7604 120.7562 120.4833 118.8141 120.6264 120.5584 114.2721 121.9372 123.7906 119.2345 119.3512 121.4141 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 41 41 17 17 42 42 18 18 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 11 11 11 11 11 11 16 16 16 16 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 21 6 28 29 6 28 29 5 39 5 39 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 41 20 41 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -84.3984 163.7092 43.6523 -178.8872 0.2392 58.4253 -178.8978 -62.6959 -120.5025 2.1743 118.3763 -0.0658 -179.9522 178.9593 -0.9271 -0.342 179.7873 -0.134 179.7466 0.3061 -179.826 -72.4325 171.0632 46.5861 41.756 -74.7483 160.7747 162.9577 46.4535 -78.0236 87.2639 -36.9558 -157.0928 -28.9799 -153.1996 86.6634 -153.4359 82.3444 -37.7926 -64.4504 175.0532 55.4768 60.4178 -60.0786 -179.655 177.6975 57.2011 -62.3753 -39.3436 -162.741 78.894 78.578 -44.8193 -163.1843 -161.2308 75.3719 -42.9932 -70.318 51.7035 171.1723 178.8698 -59.1086 60.3602 57.4621 179.4837 -61.0475 -50.6222 71.7373 -169.3692 62.5603 -175.0803 -56.1867 -176.6388 -54.2794 64.6142 4.7049 -116.3791 125.4933 131.7439 10.66 -107.4676 -109.6392 129.2768 11.1492 -65.5413 173.7704 58.5556 173.5861 52.8977 -62.317 54.2429 -66.4454 178.3398 22.0656 143.0201 -97.834 144.3797 -94.6658 24.4801 -95.4636 25.4909 144.6369 -67.8195 110.5277 51.7841 -129.8687 168.4718 -13.181 177.5618 -2.0252 -0.8372 179.5759 -177.6588 1.2261 0.7253 179.6102 0.2205 -179.8545 179.8105 -0.2644 -0.0013 179.606 -178.8918 0.7154 -179.6011 0.54 0.4736 -179.3853 179.4935 -0.6477 -0.114 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 646 A 624 A 624 985 646 85 85 2017.2466422039 44 44 44 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 -0.0577590785 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.036997 0.000000 6.540301 2.973980 0.000000 6.846896 2.851790 1.360063 0.000000 7.900861 4.835891 2.191068 2.252639 0.000000 6.938900 1.437519 2.511892 3.055011 4.545755 0.000000 8.430884 2.469590 3.130453 3.695370 4.669399 1.575841 0.000000 6.837973 2.412358 3.872500 4.517060 5.984948 1.559952 2.463443 0.000000 9.148571 2.903144 4.549187 4.954477 6.166066 2.401944 1.544425 2.475765 0.000000 8.351646 3.110248 4.933227 5.483949 6.864091 2.477242 2.460334 1.555886 1.539016 0.000000 5.970390 2.432999 1.462988 2.456468 3.621614 1.540948 2.637294 2.550556 3.828231 3.811298 0.000000 6.073339 2.804584 4.672007 5.086077 6.852604 2.634546 3.855321 1.542579 3.687094 2.564148 3.350125 0.000000 8.726063 3.828858 3.524277 4.479005 4.819977 2.580754 1.541989 3.085442 2.525277 3.103874 3.024753 4.616367 0.000000 9.233464 2.920267 3.184513 3.340594 4.080422 2.620147 1.534040 3.861198 2.533971 3.816743 3.375022 5.085832 2.500853 0.000000 4.563564 3.389323 4.529074 4.954203 6.666878 3.242424 4.717325 2.578277 4.934280 3.938264 3.268095 1.510630 5.332779 5.841238 0.000000 7.221579 4.239657 1.341876 2.204303 1.328628 3.626836 3.841012 4.932494 5.370441 5.886654 2.539988 5.876725 3.802275 3.668020 5.701478 0.000000 4.026667 4.510150 4.965268 5.653699 7.023093 4.001112 5.363618 3.227434 5.701234 4.603851 3.664833 2.527682 5.607128 6.596167 1.400566 5.931224 0.000000 4.028702 3.473421 4.573845 4.658258 6.546174 3.786432 5.349789 3.595208 5.687459 4.931503 3.644138 2.536723 6.163498 6.195753 1.398255 5.797072 2.401100 0.000000 2.734658 5.442119 5.394710 6.038920 7.244759 5.013109 6.426647 4.502006 6.945827 5.946041 4.322239 3.816783 6.603020 7.535059 2.436420 6.230824 1.392633 2.787457 0.000000 2.734644 4.612610 5.035360 5.111041 6.780891 4.844067 6.417497 4.777111 6.936733 6.207708 4.306792 3.824043 7.088740 7.186170 2.435612 6.104273 2.786239 1.394723 2.425633 0.000000 7.646272 4.090673 2.101320 1.323596 1.358147 4.203576 4.529062 5.709014 5.885810 6.590098 3.505128 6.383413 5.102870 3.843495 6.221577 2.103699 6.815572 5.897274 7.083886 6.198114 0.000000 1.770596 5.463807 5.409820 5.774109 7.114140 5.352127 6.873920 5.125877 7.467768 6.616907 4.590048 4.303002 7.263821 7.781282 2.793001 6.299137 2.396031 2.396811 1.391615 1.389660 6.778407 0.000000 6.621472 3.304986 3.986214 4.897636 6.052406 2.149665 2.881783 1.093016 3.122767 2.170700 2.580042 2.143106 2.940157 4.355820 2.760759 4.858855 2.899827 3.957484 4.129289 4.939113 6.001820 4.987388 0.000000 10.125909 3.964558 5.324622 5.790552 6.740746 3.382716 2.194331 3.385804 1.093455 2.210624 4.692347 4.643749 2.670130 2.923845 5.921288 5.965239 6.581678 6.748043 7.843929 7.987823 6.589290 8.453464 3.835388 0.000000 9.412950 2.693089 4.839722 4.945759 6.383937 2.765863 2.162423 3.015433 1.093327 2.171246 4.267756 3.902491 3.451222 2.632212 5.172671 5.762934 6.147178 5.715141 7.369849 7.012111 5.888208 7.726598 3.883151 1.762897 0.000000 8.618554 3.419192 5.711233 6.089493 7.679054 3.199763 3.349285 2.198990 2.186582 1.092805 4.589253 2.561944 4.169079 4.535091 4.066967 6.768680 4.887875 4.975134 6.255157 6.325967 7.257115 6.851232 2.956237 2.793963 2.352309 0.000000 8.770423 4.120136 5.552843 6.279637 7.434155 3.255943 3.037603 2.186890 2.189294 1.092980 4.378670 3.201201 3.161641 4.458304 4.479733 6.362020 4.861389 5.640662 6.210030 6.845224 7.326772 7.066909 2.292087 2.406816 3.023614 1.755538 0.000000 6.119871 3.378794 2.062866 3.319849 3.918331 2.180591 2.902367 2.776144 4.102062 3.970875 1.087824 3.747862 2.708309 3.815358 3.645785 2.639756 3.658089 4.278496 4.285127 4.832887 4.151270 4.815961 2.366728 4.806922 4.767471 4.879237 4.273055 0.000000 4.940980 2.644909 2.067845 2.740810 4.152858 2.162903 3.559454 2.796468 4.543930 4.261838 1.088382 3.070119 4.039131 4.310681 2.543691 3.188041 2.949557 2.711020 3.436725 3.234180 3.874951 3.542339 2.845313 5.496060 4.876537 4.871323 4.869716 1.764946 0.000000 6.524777 3.808586 5.661994 6.155592 7.846079 3.530700 4.531539 2.133236 4.095334 2.697615 4.279293 1.095755 5.125232 5.869922 2.131173 6.807601 2.756168 3.285466 4.099024 4.476565 7.440801 4.781329 2.469346 4.904368 4.382041 2.481172 3.046422 4.494245 4.033292 0.000000 6.536676 2.488613 4.928902 5.060888 7.035150 2.867439 4.027048 2.161767 3.692336 2.809732 3.801471 1.091339 5.080605 5.040402 2.143095 6.215158 3.413901 2.626445 4.575432 4.017383 6.374964 4.794082 3.044756 4.697635 3.591125 2.504474 3.665358 4.422069 3.528399 1.757562 0.000000 8.475037 4.167488 2.996629 4.087948 3.998990 2.930104 2.197229 3.703379 3.492845 4.050999 2.821752 5.153941 1.092843 2.742660 5.601533 2.947211 5.759275 6.315052 6.566351 7.066180 4.513603 7.160528 3.435666 3.706671 4.309830 5.114633 4.150239 2.361150 3.874450 5.767299 5.661540 0.000000 8.394161 4.173278 4.034334 5.107067 5.551618 2.798446 2.209230 2.751448 2.796729 2.818800 3.186299 4.244049 1.092793 3.478713 4.949670 4.391894 5.031023 5.971487 6.075964 6.884835 5.852712 6.909856 2.292724 2.951430 3.842802 3.906202 2.585643 2.643356 4.044508 4.573518 4.893184 1.768031 0.000000 9.817895 4.626049 4.432892 5.285375 5.432334 3.518849 2.165673 3.949985 2.753859 3.583788 4.087867 5.488919 1.094182 2.733457 6.336041 4.554561 6.626923 7.185886 7.660165 8.155905 5.770368 8.348985 3.852255 2.453807 3.652798 4.586246 3.492643 3.780896 5.116973 5.905238 5.882642 1.759783 1.762876 0.000000 9.243220 2.554532 3.458732 3.197584 4.358263 2.826946 2.187667 4.095570 2.819129 4.063803 3.705391 5.066974 3.470524 1.091844 5.828173 4.146520 6.770607 5.986826 7.696327 7.012051 3.777198 7.784038 4.799049 3.366638 2.480815 4.561120 4.889570 4.386646 4.459490 5.910834 4.794988 3.746395 4.350757 3.755014 0.000000 9.048194 3.387446 2.626434 2.830465 3.079576 2.999034 2.198223 4.402585 3.501595 4.637236 3.236024 5.617197 2.725835 1.092185 6.133546 2.793635 6.771600 6.395626 7.551341 7.215292 3.038407 7.736067 4.735621 3.882041 3.689106 5.435835 5.219277 3.612264 4.203310 6.474147 5.663058 2.512795 3.752991 3.039017 1.772288 0.000000 10.280452 3.883378 4.190745 4.371802 4.824664 3.542731 2.157648 4.571865 2.730479 4.194115 4.368312 5.871842 2.760220 1.095003 6.761253 4.482440 7.484522 7.202095 8.484047 8.236101 4.712806 8.806760 5.020431 2.699057 2.840127 4.887988 4.685837 4.664795 5.343064 6.543533 5.819730 3.116057 3.768023 2.538624 1.763356 1.760262 0.000000 7.076631 0.971224 2.509842 2.027038 4.120715 1.972232 2.825859 3.249886 3.562210 3.994449 2.473860 3.658252 4.130679 2.824055 3.977657 3.738493 5.039445 3.810247 5.790951 4.750609 3.227338 5.646933 4.014018 4.549948 3.306139 4.363033 4.969705 3.514823 2.700923 4.705485 3.351156 4.255836 4.639752 4.912706 2.335483 3.040507 3.860150 0.000000 7.403103 4.896051 2.129108 3.231725 2.156221 4.007296 4.085582 5.103460 5.605056 6.027356 2.870479 6.155429 3.625371 4.131566 5.977197 1.078496 5.982744 6.265876 6.264179 6.540078 3.160555 6.523714 4.806745 6.085950 6.172493 6.997348 6.324204 2.531927 3.568055 6.981707 6.650296 2.616436 4.079255 4.334332 4.810095 3.297752 4.814027 4.552859 0.000000 4.874199 4.926195 5.350947 6.205380 7.408125 4.168884 5.313156 3.138785 5.544293 4.328595 3.960283 2.727637 5.328615 6.682705 2.154996 6.213895 1.085329 3.388471 2.139599 3.871527 7.338252 3.376406 2.535932 6.298275 6.139026 4.681422 4.344684 3.705330 3.499519 2.646843 3.766175 5.559465 4.579714 6.277721 6.990881 6.909473 7.466587 5.548625 6.107923 0.000000 4.876604 3.068176 4.672892 4.476746 6.567901 3.783555 5.278475 3.780398 5.512139 4.927194 3.914144 2.741135 6.322530 5.947704 2.150849 5.970151 3.387078 1.084182 3.871555 2.142130 5.730005 3.376538 4.397723 6.598811 5.334991 4.841102 5.784258 4.735718 3.124221 3.568230 2.384010 6.538885 6.273779 7.284928 5.557562 6.224376 6.942215 3.356735 6.583118 4.289856 0.000000 2.871712 6.377028 6.043522 6.814934 7.777203 5.793503 7.105463 5.230136 7.660211 6.624789 5.001656 4.684261 7.074564 8.257636 3.418433 6.715897 2.157607 3.870551 1.083107 3.405265 7.772453 2.153822 4.671938 8.485891 8.184160 6.996382 6.740685 4.756711 4.215088 4.832077 5.531689 6.974617 6.455304 8.105307 8.519420 8.219102 9.169013 6.719766 6.594760 2.470972 4.954645 0.000000 2.873824 5.084133 5.461167 5.296470 6.991125 5.528846 7.086575 5.643341 7.642170 7.034741 4.973426 4.693420 7.859169 7.682061 3.416567 6.501189 3.869322 2.158110 3.406074 1.083085 6.284291 2.152831 5.899902 8.717019 7.603495 7.106449 7.752081 5.606093 3.916496 5.392698 4.700134 7.787594 7.758195 8.916981 7.394431 7.660340 8.754535 5.067252 7.048133 4.954600 2.472841 4.298053 0.000000 8.243733 4.695025 3.141670 2.104362 2.154092 5.048792 5.338338 6.565401 6.595171 7.380687 4.489054 7.144865 6.033514 4.462564 6.987077 3.146991 7.676100 6.507800 7.905033 6.766029 1.079346 7.462189 6.953676 7.288830 6.450466 7.964470 8.182032 5.203239 4.771919 8.222360 7.006941 5.493281 6.834601 6.628157 4.197634 3.714236 5.251065 3.752822 4.175341 8.265648 6.208530 8.634647 6.698611 0.000000 C17H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3233,1.1199,.3438;1.2532,-.4895,-1.5741;1.1758,1.8484,.2625;1.2819,2.3066,-1.0137;2.0982,3.8285,.4326;1.3754,-.6217,-.1479;2.8927,-.7692,.2516;.7597,-2.0016,.2396;3.1798,-2.2044,-.2415;1.9229,-3.0252,.0979;.6142,.5267,.5422;-.4862,-2.4404,-.5572;3.0911,-.6919,1.7788;3.836,.2366,-.4206;-1.714,-1.5838,-.3553;1.666,2.7686,1.1072;-2.3737,-1.5683,.8801;-2.2037,-.7624,-1.3754;-3.4771,-.7487,1.1042;-3.3085,.0649,-1.1747;1.8446,3.4946,-.8592;-3.928,.065,.0692;.4728,-1.9378,1.2923;4.0908,-2.6071,.2097;3.3316,-2.1838,-1.324;1.7068,-3.7591,-.6824;2.0487,-3.5814,1.0303;.6181,.4013,1.6227;-.4193,.5339,.201;-.717,-3.464,-.2415;-.2348,-2.4837,-1.6183;2.9154,.3165,2.1617;2.4412,-1.3788,2.3265;4.125,-.9541,2.0228;3.6931,.2641,-1.5028;3.7162,1.2494,-.0298;4.8726,-.062,-.2332;1.3845,.4441,-1.8073;1.6891,2.6277,2.1762;-2.0184,-2.2015,1.6868;-1.7065,-.752,-2.3387;-3.9775,-.7438,2.0648;-3.6735,.7009,-1.9717;2.0734,4.1316,-1.6999; 0.3752463 0.1786870 0.1378434 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= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 624 1.00D-06 EigRej= -1.00D+00 NBFU= 624 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= 643 643 643 643 643 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07925664817 -1361.07925664826 -0.000000000095 -1361.07925665 2 1.355971177626e+03 -7.222099195067e+03 2.487865410162e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13603 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 830000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 4.58D-14 1.00D-09 XBig12= 2.06D+02 4.87D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 4.58D-14 1.00D-09 XBig12= 3.83D+01 1.23D+00. 132 vectors produced by pass 2 Test12= 4.58D-14 1.00D-09 XBig12= 2.99D-01 4.22D-02. 132 vectors produced by pass 3 Test12= 4.58D-14 1.00D-09 XBig12= 1.13D-03 3.05D-03. 132 vectors produced by pass 4 Test12= 4.58D-14 1.00D-09 XBig12= 3.35D-06 1.55D-04. 116 vectors produced by pass 5 Test12= 4.58D-14 1.00D-09 XBig12= 6.60D-09 7.29D-06. 36 vectors produced by pass 6 Test12= 4.58D-14 1.00D-09 XBig12= 9.10D-12 2.20D-07. 3 vectors produced by pass 7 Test12= 4.58D-14 1.00D-09 XBig12= 9.82D-15 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 815 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 317.591 -27.879 314.155 -9.980 -10.200 297.547 329.549 -29.536 338.132 -12.271 -12.797 352.098 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT124803.500S 2021-07-26T21:18:45.000 -101.55597 -19.11647 -14.40895 -14.34971 -14.31657 -10.24482 -10.23767 -10.23243 -10.22802 -10.21591 -10.18647 -10.18575 -10.18546 -10.18035 -10.17889 -10.17814 -10.17319 -10.16670 -10.15669 -10.15300 -10.15277 -10.14820 -9.47054 -7.23493 -7.22549 -7.22518 -1.09306 -1.02357 -0.91467 -0.89398 -0.85709 -0.84663 -0.83640 -0.78474 -0.75926 -0.75096 -0.74658 -0.69877 -0.68121 -0.66399 -0.63870 -0.63320 -0.62210 -0.60563 -0.58632 -0.55827 -0.55093 -0.53728 -0.51396 -0.50840 -0.48352 -0.48007 -0.46863 -0.46235 -0.45329 -0.44988 -0.44152 -0.43513 -0.43046 -0.42677 -0.42274 -0.41016 -0.40610 -0.39196 -0.38641 -0.38162 -0.37165 -0.37129 -0.36416 -0.35819 -0.35098 -0.34705 -0.33747 -0.32693 -0.31982 -0.31914 -0.31767 -0.31274 -0.30589 -0.30130 -0.29714 -0.27947 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4.16238 4.18805 4.24694 4.30231 4.34529 4.37336 4.40148 4.44344 4.48111 4.67447 4.81334 4.83925 5.09708 5.24941 5.44398 5.48147 5.72105 9.78093 23.60243 23.76867 23.82245 23.87964 23.91906 23.93871 23.94163 23.94798 23.96390 23.96505 23.97146 24.00104 24.02515 24.03244 24.07322 24.09755 24.17748 25.85646 26.12468 26.64366 35.49974 35.53774 35.68632 50.02280 215.77384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.349382 -0.292469 0.243384 -0.202903 -0.247463 1.058815 0.459513 0.431802 -0.454274 -0.606284 -1.425820 -1.323962 -0.650832 -0.623589 1.092834 0.001451 -0.632856 -0.572448 -0.622717 -0.622443 -0.039425 0.807047 0.157175 0.156816 0.165496 0.159558 0.171105 0.198083 0.262289 0.183009 0.174143 0.141823 0.164711 0.160526 0.167279 0.148359 0.157246 0.275056 0.187330 0.157680 0.156250 0.175292 0.176222 0.177804 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N N C C C C C C C C C C C C C C C C C 0.349382 -0.017413 0.243384 -0.202903 -0.247463 1.058815 0.459513 0.588977 -0.131962 -0.275622 -0.965448 -0.966809 -0.183771 -0.150705 1.092834 0.188781 -0.475176 -0.416198 -0.447425 -0.446221 0.138379 0.807047 -0.00000 7.30178168e-01 -1.45575619e+00 1.24994123e+00 3.17590799e+02 -2.78793056e+01 3.14154633e+02 -9.98018075e+00 -1.01999936e+01 2.97546969e+02 -11.8069 -7.3546 -5.3752 -0.0011 -0.0008 -0.0007 20.4007 29.7923 47.9115 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0321 29.6963 47.8672 75.8071 84.6637 95.4063 115.3534 129.7595 155.0272 188.9749 217.6192 239.9494 262.9109 282.2030 289.7802 303.1131 318.1092 323.7113 329.4697 357.1823 385.4147 395.5415 407.8695 420.6069 432.6019 436.2281 469.2027 495.3441 518.5923 553.8489 596.3664 644.0603 647.9752 661.8879 676.0754 690.6539 696.8119 731.6498 741.7068 781.3345 821.4768 836.8895 848.4754 872.2429 879.5806 887.2187 905.7099 929.3301 941.0018 942.6486 958.3071 961.9544 968.3490 986.1255 993.4607 1008.3203 1026.4376 1029.6654 1037.1010 1057.0782 1079.0056 1091.6939 1096.3177 1113.4521 1133.0335 1148.4268 1150.9668 1197.4453 1204.2711 1210.4889 1218.4704 1225.7018 1229.4897 1238.6657 1266.2749 1276.6814 1293.8674 1309.9103 1318.2923 1320.3916 1330.1447 1339.0007 1345.5429 1349.8542 1372.0999 1375.8898 1386.6869 1408.1492 1416.3244 1428.4769 1433.6235 1473.3572 1478.8758 1480.1898 1484.6900 1490.6305 1495.9296 1501.3711 1504.9990 1515.6590 1516.0921 1531.2906 1610.7452 1627.9699 3024.4252 3026.0241 3029.2357 3034.3715 3039.6238 3048.8828 3065.4513 3083.5601 3084.0305 3086.6639 3092.5499 3098.7866 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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)|(A)|(A)|(A) 0 1-A -1361.0792566 5.613E-10 4.906E-6 0.3693908 0.38934 -1360.6899166 -1360.6889724 -1360.7590437 -5.7350385,-7.2409932,12.9760317,-2.4905705,-3.9175249,-0.8752899 C01 [X(C17H22Cl1N3O1)] -1.1707015 0.6731312 1.5463155 -1.0900024 0.2537764 -0.0401263 0.2981273 -0.1796405 0.0090151 -0.0406074 0.008022 -0.1522103 -0.8310353 0.0313119 0.0994006 -0.0332198 -0.7685616 0.0253737 0.1150619 0.0422084 -1.2188168 -0.192174 0.0383941 -0.0267516 0.0219066 -0.7081921 -0.2241956 -0.0258029 -0.4271729 -0.1619609 -0.2828398 0.0404374 0.0611039 0.0191792 -0.7509597 0.1207299 0.0020866 0.4663029 -0.3221741 -0.3840104 -0.0299468 -0.0056471 0.0200517 -0.8748441 -0.0868357 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2716,.8169,.3633;-1.4973,.4231,-1.5196;-.5068,-2.1492,-.403;-.4803,-2.2303,-1.7603;-.6329,-4.2887,-.8582;-1.6117,.0896,-.126;-3.0631,-.4401,.184;-1.532,1.4265,.6739;-3.8726,.8716,.0882;-2.9935,1.9567,.735;-.4598,-.8528,.2735;-.5611,2.4925,.1256;-3.1681,-1.016,1.6105;-3.5939,-1.4816,-.8094;.9012,2.1167,.1734;-.597,-3.3841,.1142;1.5617,1.9883,1.4017;1.6235,1.8547,-.9949;2.8956,1.5941,1.4717;2.9607,1.4609,-.9494;-.5628,-3.5322,-1.9839;3.5784,1.3292,.2884;-1.2066,1.1729,1.686;-4.8522,.7723,.5638;-4.0425,1.1074,-.9658;-3.0877,2.909,.2072;-3.2832,2.1394,1.7729;-.4733,-1.051,1.343;.4923,-.3893,.0221;-.7112,3.3947,.7291;-.8462,2.7431,-.8976;-2.6222,-1.9574,1.7108;-2.7973,-.328,2.3743;-4.2173,-1.2254,1.8396;-3.4872,-1.1458,-1.8429;-3.0983,-2.4494,-.7069;-4.661,-1.6435,-.6247;-1.285,-.3869,-2.0117;-.6344,-3.5723,1.1755;1.0262,2.1924,2.3234;1.1328,1.9411,-1.9578;3.3947,1.4961,2.4279;3.5066,1.255,-1.8619;-.5702,-3.9406,-2.983; Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2716,.8169,.3633;-1.4973,.4231,-1.5196;-.5068,-2.1492,-.403;-.4803,-2.2303,-1.7603;-.6329,-4.2887,-.8582;-1.6117,.0896,-.126;-3.0631,-.4401,.184;-1.532,1.4265,.6739;-3.8726,.8716,.0882;-2.9935,1.9567,.735;-.4598,-.8528,.2735;-.5611,2.4925,.1256;-3.1681,-1.016,1.6105;-3.5939,-1.4816,-.8094;.9012,2.1167,.1734;-.597,-3.3841,.1142;1.5617,1.9883,1.4017;1.6235,1.8547,-.9949;2.8956,1.5941,1.4717;2.9607,1.4609,-.9494;-.5628,-3.5322,-1.9839;3.5784,1.3292,.2884;-1.2066,1.1729,1.686;-4.8522,.7723,.5638;-4.0425,1.1074,-.9658;-3.0877,2.909,.2072;-3.2832,2.1394,1.7729;-.4733,-1.051,1.343;.4923,-.3893,.0221;-.7112,3.3947,.7291;-.8462,2.7431,-.8976;-2.6222,-1.9574,1.7108;-2.7973,-.328,2.3743;-4.2173,-1.2254,1.8396;-3.4872,-1.1458,-1.8429;-3.0983,-2.4494,-.7069;-4.661,-1.6435,-.6247;-1.285,-.3869,-2.0117;-.6344,-3.5723,1.1755;1.0262,2.1924,2.3234;1.1328,1.9411,-1.9578;3.3947,1.4961,2.4279;3.5066,1.255,-1.8619;-.5702,-3.9406,-2.983; oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF2 #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 metconazole_cis CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 646 A 624 A 624 985 646 85 85 2017.2466422039 44 44 44 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 -0.0577590785 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.036997 0.000000 6.540301 2.973980 0.000000 6.846896 2.851790 1.360063 0.000000 7.900861 4.835891 2.191068 2.252639 0.000000 6.938900 1.437519 2.511892 3.055011 4.545755 0.000000 8.430884 2.469590 3.130453 3.695370 4.669399 1.575841 0.000000 6.837973 2.412358 3.872500 4.517060 5.984948 1.559952 2.463443 0.000000 9.148571 2.903144 4.549187 4.954477 6.166066 2.401944 1.544425 2.475765 0.000000 8.351646 3.110248 4.933227 5.483949 6.864091 2.477242 2.460334 1.555886 1.539016 0.000000 5.970390 2.432999 1.462988 2.456468 3.621614 1.540948 2.637294 2.550556 3.828231 3.811298 0.000000 6.073339 2.804584 4.672007 5.086077 6.852604 2.634546 3.855321 1.542579 3.687094 2.564148 3.350125 0.000000 8.726063 3.828858 3.524277 4.479005 4.819977 2.580754 1.541989 3.085442 2.525277 3.103874 3.024753 4.616367 0.000000 9.233464 2.920267 3.184513 3.340594 4.080422 2.620147 1.534040 3.861198 2.533971 3.816743 3.375022 5.085832 2.500853 0.000000 4.563564 3.389323 4.529074 4.954203 6.666878 3.242424 4.717325 2.578277 4.934280 3.938264 3.268095 1.510630 5.332779 5.841238 0.000000 7.221579 4.239657 1.341876 2.204303 1.328628 3.626836 3.841012 4.932494 5.370441 5.886654 2.539988 5.876725 3.802275 3.668020 5.701478 0.000000 4.026667 4.510150 4.965268 5.653699 7.023093 4.001112 5.363618 3.227434 5.701234 4.603851 3.664833 2.527682 5.607128 6.596167 1.400566 5.931224 0.000000 4.028702 3.473421 4.573845 4.658258 6.546174 3.786432 5.349789 3.595208 5.687459 4.931503 3.644138 2.536723 6.163498 6.195753 1.398255 5.797072 2.401100 0.000000 2.734658 5.442119 5.394710 6.038920 7.244759 5.013109 6.426647 4.502006 6.945827 5.946041 4.322239 3.816783 6.603020 7.535059 2.436420 6.230824 1.392633 2.787457 0.000000 2.734644 4.612610 5.035360 5.111041 6.780891 4.844067 6.417497 4.777111 6.936733 6.207708 4.306792 3.824043 7.088740 7.186170 2.435612 6.104273 2.786239 1.394723 2.425633 0.000000 7.646272 4.090673 2.101320 1.323596 1.358147 4.203576 4.529062 5.709014 5.885810 6.590098 3.505128 6.383413 5.102870 3.843495 6.221577 2.103699 6.815572 5.897274 7.083886 6.198114 0.000000 1.770596 5.463807 5.409820 5.774109 7.114140 5.352127 6.873920 5.125877 7.467768 6.616907 4.590048 4.303002 7.263821 7.781282 2.793001 6.299137 2.396031 2.396811 1.391615 1.389660 6.778407 0.000000 6.621472 3.304986 3.986214 4.897636 6.052406 2.149665 2.881783 1.093016 3.122767 2.170700 2.580042 2.143106 2.940157 4.355820 2.760759 4.858855 2.899827 3.957484 4.129289 4.939113 6.001820 4.987388 0.000000 10.125909 3.964558 5.324622 5.790552 6.740746 3.382716 2.194331 3.385804 1.093455 2.210624 4.692347 4.643749 2.670130 2.923845 5.921288 5.965239 6.581678 6.748043 7.843929 7.987823 6.589290 8.453464 3.835388 0.000000 9.412950 2.693089 4.839722 4.945759 6.383937 2.765863 2.162423 3.015433 1.093327 2.171246 4.267756 3.902491 3.451222 2.632212 5.172671 5.762934 6.147178 5.715141 7.369849 7.012111 5.888208 7.726598 3.883151 1.762897 0.000000 8.618554 3.419192 5.711233 6.089493 7.679054 3.199763 3.349285 2.198990 2.186582 1.092805 4.589253 2.561944 4.169079 4.535091 4.066967 6.768680 4.887875 4.975134 6.255157 6.325967 7.257115 6.851232 2.956237 2.793963 2.352309 0.000000 8.770423 4.120136 5.552843 6.279637 7.434155 3.255943 3.037603 2.186890 2.189294 1.092980 4.378670 3.201201 3.161641 4.458304 4.479733 6.362020 4.861389 5.640662 6.210030 6.845224 7.326772 7.066909 2.292087 2.406816 3.023614 1.755538 0.000000 6.119871 3.378794 2.062866 3.319849 3.918331 2.180591 2.902367 2.776144 4.102062 3.970875 1.087824 3.747862 2.708309 3.815358 3.645785 2.639756 3.658089 4.278496 4.285127 4.832887 4.151270 4.815961 2.366728 4.806922 4.767471 4.879237 4.273055 0.000000 4.940980 2.644909 2.067845 2.740810 4.152858 2.162903 3.559454 2.796468 4.543930 4.261838 1.088382 3.070119 4.039131 4.310681 2.543691 3.188041 2.949557 2.711020 3.436725 3.234180 3.874951 3.542339 2.845313 5.496060 4.876537 4.871323 4.869716 1.764946 0.000000 6.524777 3.808586 5.661994 6.155592 7.846079 3.530700 4.531539 2.133236 4.095334 2.697615 4.279293 1.095755 5.125232 5.869922 2.131173 6.807601 2.756168 3.285466 4.099024 4.476565 7.440801 4.781329 2.469346 4.904368 4.382041 2.481172 3.046422 4.494245 4.033292 0.000000 6.536676 2.488613 4.928902 5.060888 7.035150 2.867439 4.027048 2.161767 3.692336 2.809732 3.801471 1.091339 5.080605 5.040402 2.143095 6.215158 3.413901 2.626445 4.575432 4.017383 6.374964 4.794082 3.044756 4.697635 3.591125 2.504474 3.665358 4.422069 3.528399 1.757562 0.000000 8.475037 4.167488 2.996629 4.087948 3.998990 2.930104 2.197229 3.703379 3.492845 4.050999 2.821752 5.153941 1.092843 2.742660 5.601533 2.947211 5.759275 6.315052 6.566351 7.066180 4.513603 7.160528 3.435666 3.706671 4.309830 5.114633 4.150239 2.361150 3.874450 5.767299 5.661540 0.000000 8.394161 4.173278 4.034334 5.107067 5.551618 2.798446 2.209230 2.751448 2.796729 2.818800 3.186299 4.244049 1.092793 3.478713 4.949670 4.391894 5.031023 5.971487 6.075964 6.884835 5.852712 6.909856 2.292724 2.951430 3.842802 3.906202 2.585643 2.643356 4.044508 4.573518 4.893184 1.768031 0.000000 9.817895 4.626049 4.432892 5.285375 5.432334 3.518849 2.165673 3.949985 2.753859 3.583788 4.087867 5.488919 1.094182 2.733457 6.336041 4.554561 6.626923 7.185886 7.660165 8.155905 5.770368 8.348985 3.852255 2.453807 3.652798 4.586246 3.492643 3.780896 5.116973 5.905238 5.882642 1.759783 1.762876 0.000000 9.243220 2.554532 3.458732 3.197584 4.358263 2.826946 2.187667 4.095570 2.819129 4.063803 3.705391 5.066974 3.470524 1.091844 5.828173 4.146520 6.770607 5.986826 7.696327 7.012051 3.777198 7.784038 4.799049 3.366638 2.480815 4.561120 4.889570 4.386646 4.459490 5.910834 4.794988 3.746395 4.350757 3.755014 0.000000 9.048194 3.387446 2.626434 2.830465 3.079576 2.999034 2.198223 4.402585 3.501595 4.637236 3.236024 5.617197 2.725835 1.092185 6.133546 2.793635 6.771600 6.395626 7.551341 7.215292 3.038407 7.736067 4.735621 3.882041 3.689106 5.435835 5.219277 3.612264 4.203310 6.474147 5.663058 2.512795 3.752991 3.039017 1.772288 0.000000 10.280452 3.883378 4.190745 4.371802 4.824664 3.542731 2.157648 4.571865 2.730479 4.194115 4.368312 5.871842 2.760220 1.095003 6.761253 4.482440 7.484522 7.202095 8.484047 8.236101 4.712806 8.806760 5.020431 2.699057 2.840127 4.887988 4.685837 4.664795 5.343064 6.543533 5.819730 3.116057 3.768023 2.538624 1.763356 1.760262 0.000000 7.076631 0.971224 2.509842 2.027038 4.120715 1.972232 2.825859 3.249886 3.562210 3.994449 2.473860 3.658252 4.130679 2.824055 3.977657 3.738493 5.039445 3.810247 5.790951 4.750609 3.227338 5.646933 4.014018 4.549948 3.306139 4.363033 4.969705 3.514823 2.700923 4.705485 3.351156 4.255836 4.639752 4.912706 2.335483 3.040507 3.860150 0.000000 7.403103 4.896051 2.129108 3.231725 2.156221 4.007296 4.085582 5.103460 5.605056 6.027356 2.870479 6.155429 3.625371 4.131566 5.977197 1.078496 5.982744 6.265876 6.264179 6.540078 3.160555 6.523714 4.806745 6.085950 6.172493 6.997348 6.324204 2.531927 3.568055 6.981707 6.650296 2.616436 4.079255 4.334332 4.810095 3.297752 4.814027 4.552859 0.000000 4.874199 4.926195 5.350947 6.205380 7.408125 4.168884 5.313156 3.138785 5.544293 4.328595 3.960283 2.727637 5.328615 6.682705 2.154996 6.213895 1.085329 3.388471 2.139599 3.871527 7.338252 3.376406 2.535932 6.298275 6.139026 4.681422 4.344684 3.705330 3.499519 2.646843 3.766175 5.559465 4.579714 6.277721 6.990881 6.909473 7.466587 5.548625 6.107923 0.000000 4.876604 3.068176 4.672892 4.476746 6.567901 3.783555 5.278475 3.780398 5.512139 4.927194 3.914144 2.741135 6.322530 5.947704 2.150849 5.970151 3.387078 1.084182 3.871555 2.142130 5.730005 3.376538 4.397723 6.598811 5.334991 4.841102 5.784258 4.735718 3.124221 3.568230 2.384010 6.538885 6.273779 7.284928 5.557562 6.224376 6.942215 3.356735 6.583118 4.289856 0.000000 2.871712 6.377028 6.043522 6.814934 7.777203 5.793503 7.105463 5.230136 7.660211 6.624789 5.001656 4.684261 7.074564 8.257636 3.418433 6.715897 2.157607 3.870551 1.083107 3.405265 7.772453 2.153822 4.671938 8.485891 8.184160 6.996382 6.740685 4.756711 4.215088 4.832077 5.531689 6.974617 6.455304 8.105307 8.519420 8.219102 9.169013 6.719766 6.594760 2.470972 4.954645 0.000000 2.873824 5.084133 5.461167 5.296470 6.991125 5.528846 7.086575 5.643341 7.642170 7.034741 4.973426 4.693420 7.859169 7.682061 3.416567 6.501189 3.869322 2.158110 3.406074 1.083085 6.284291 2.152831 5.899902 8.717019 7.603495 7.106449 7.752081 5.606093 3.916496 5.392698 4.700134 7.787594 7.758195 8.916981 7.394431 7.660340 8.754535 5.067252 7.048133 4.954600 2.472841 4.298053 0.000000 8.243733 4.695025 3.141670 2.104362 2.154092 5.048792 5.338338 6.565401 6.595171 7.380687 4.489054 7.144865 6.033514 4.462564 6.987077 3.146991 7.676100 6.507800 7.905033 6.766029 1.079346 7.462189 6.953676 7.288830 6.450466 7.964470 8.182032 5.203239 4.771919 8.222360 7.006941 5.493281 6.834601 6.628157 4.197634 3.714236 5.251065 3.752822 4.175341 8.265648 6.208530 8.634647 6.698611 0.000000 C17H22ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3233,1.1199,.3438;1.2532,-.4895,-1.5741;1.1758,1.8484,.2625;1.2819,2.3066,-1.0137;2.0982,3.8285,.4326;1.3754,-.6217,-.1479;2.8927,-.7692,.2516;.7597,-2.0016,.2396;3.1798,-2.2044,-.2415;1.9229,-3.0252,.0979;.6142,.5267,.5422;-.4862,-2.4404,-.5572;3.0911,-.6919,1.7788;3.836,.2366,-.4206;-1.714,-1.5838,-.3553;1.666,2.7686,1.1072;-2.3737,-1.5683,.8801;-2.2037,-.7624,-1.3754;-3.4771,-.7487,1.1042;-3.3085,.0649,-1.1747;1.8446,3.4946,-.8592;-3.928,.065,.0692;.4728,-1.9378,1.2923;4.0908,-2.6071,.2097;3.3316,-2.1838,-1.324;1.7068,-3.7591,-.6824;2.0487,-3.5814,1.0303;.6181,.4013,1.6227;-.4193,.5339,.201;-.717,-3.464,-.2415;-.2348,-2.4837,-1.6183;2.9154,.3165,2.1617;2.4412,-1.3788,2.3265;4.125,-.9541,2.0228;3.6931,.2641,-1.5028;3.7162,1.2494,-.0298;4.8726,-.062,-.2332;1.3845,.4441,-1.8073;1.6891,2.6277,2.1762;-2.0184,-2.2015,1.6868;-1.7065,-.752,-2.3387;-3.9775,-.7438,2.0648;-3.6735,.7009,-1.9717;2.0734,4.1316,-1.6999; 0.3752463 0.1786870 0.1378434 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= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 624 1.00D-06 EigRej= -1.00D+00 NBFU= 624 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= 643 643 643 643 643 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07925664831 -1361.07925664823 0.000000000087 -1361.07925665 2 1.355971177619e+03 -7.222099195213e+03 2.487865410315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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. PT1610.100S 2021-07-26T21:20:30.000 -101.55597 -19.11647 -14.40895 -14.34971 -14.31657 -10.24482 -10.23767 -10.23243 -10.22802 -10.21591 -10.18647 -10.18575 -10.18546 -10.18035 -10.17889 -10.17814 -10.17319 -10.16670 -10.15669 -10.15300 -10.15277 -10.14820 -9.47054 -7.23493 -7.22549 -7.22518 -1.09306 -1.02357 -0.91467 -0.89398 -0.85709 -0.84663 -0.83640 -0.78474 -0.75926 -0.75096 -0.74658 -0.69877 -0.68121 -0.66399 -0.63870 -0.63320 -0.62210 -0.60563 -0.58632 -0.55827 -0.55093 -0.53728 -0.51396 -0.50840 -0.48352 -0.48007 -0.46863 -0.46235 -0.45329 -0.44988 -0.44152 -0.43513 -0.43046 -0.42677 -0.42274 -0.41016 -0.40610 -0.39196 -0.38641 -0.38162 -0.37165 -0.37129 -0.36416 -0.35819 -0.35098 -0.34705 -0.33747 -0.32693 -0.31982 -0.31914 -0.31767 -0.31274 -0.30589 -0.30130 -0.29714 -0.27947 -0.26983 -0.26559 -0.24288 -0.02545 -0.02231 -0.01368 0.00072 0.00792 0.01148 0.01692 0.01983 0.02301 0.03069 0.03305 0.03605 0.03855 0.04079 0.04759 0.05344 0.05652 0.05824 0.06268 0.06368 0.06746 0.06999 0.07650 0.08251 0.08548 0.08814 0.08939 0.09188 0.09394 0.09977 0.10424 0.10769 0.11196 0.11473 0.11694 0.12056 0.12483 0.12537 0.12976 0.13315 0.13496 0.13827 0.14188 0.14542 0.14668 0.15015 0.15344 0.15516 0.16115 0.16248 0.16550 0.16894 0.16980 0.17207 0.17728 0.17909 0.18160 0.18305 0.18785 0.19153 0.19240 0.19415 0.19912 0.20011 0.20418 0.20603 0.21020 0.21141 0.21310 0.21581 0.21719 0.21829 0.22052 0.22412 0.22792 0.22978 0.23165 0.23380 0.23456 0.23768 0.23922 0.24383 0.24643 0.24783 0.25105 0.25192 0.25424 0.26053 0.26308 0.26484 0.26807 0.27075 0.27289 0.27632 0.27681 0.27944 0.28468 0.28641 0.28990 0.29785 0.29933 0.30022 0.30217 0.30782 0.31220 0.31338 0.31894 0.32019 0.32261 0.32435 0.32887 0.33148 0.33723 0.34133 0.34453 0.34691 0.35165 0.35467 0.36138 0.36732 0.37220 0.37547 0.38068 0.38672 0.39037 0.39814 0.40866 0.41291 0.42750 0.43228 0.43823 0.44058 0.44393 0.45712 0.45796 0.45954 0.46419 0.46855 0.48246 0.49060 0.49475 0.50046 0.50844 0.52230 0.52846 0.53110 0.54053 0.54225 0.55313 0.56046 0.56866 0.57319 0.57642 0.58594 0.58684 0.58918 0.60158 0.60490 0.60787 0.61690 0.61995 0.62403 0.63032 0.63596 0.64141 0.64603 0.65408 0.66257 0.66502 0.67101 0.67177 0.67850 0.67980 0.68387 0.69428 0.69691 0.70056 0.70424 0.70876 0.71209 0.71357 0.71937 0.72115 0.72385 0.72820 0.73383 0.74103 0.74144 0.74885 0.75259 0.75456 0.76163 0.77032 0.77324 0.77553 0.78009 0.78752 0.78796 0.80045 0.80920 0.81109 0.81439 0.81811 0.83697 0.83809 0.84199 0.84446 0.85559 0.85811 0.86674 0.87145 0.87634 0.88427 0.89094 0.89771 0.90121 0.90472 0.90676 0.91999 0.92699 0.93305 0.94304 0.94813 0.95789 0.96617 0.96815 0.98847 0.99806 1.00417 1.00940 1.01746 1.02341 1.03666 1.04884 1.06770 1.07110 1.08004 1.08641 1.10588 1.11110 1.12002 1.12446 1.13314 1.14527 1.15660 1.16600 1.16944 1.18090 1.19100 1.19842 1.20899 1.22565 1.23528 1.23962 1.24654 1.26908 1.28557 1.29098 1.30267 1.31221 1.31787 1.32663 1.33406 1.35461 1.37282 1.38428 1.39422 1.40288 1.41459 1.42537 1.44086 1.45926 1.46805 1.47714 1.48790 1.49613 1.50684 1.51410 1.52116 1.52714 1.53422 1.54418 1.54919 1.56094 1.56954 1.57387 1.58083 1.59534 1.60053 1.60503 1.61700 1.62322 1.62912 1.63250 1.63782 1.64775 1.65359 1.65835 1.67055 1.67387 1.67675 1.68801 1.69214 1.70050 1.70333 1.70555 1.71020 1.73452 1.73689 1.74584 1.75104 1.75241 1.76527 1.77001 1.78288 1.78681 1.79284 1.79452 1.80030 1.81079 1.81304 1.82424 1.83325 1.84997 1.85326 1.85392 1.88127 1.88343 1.88821 1.89379 1.90139 1.90916 1.91689 1.93178 1.93839 1.94035 1.95108 1.95538 1.97266 1.98060 1.98908 1.99456 2.00201 2.00975 2.01708 2.03783 2.04332 2.05639 2.06473 2.07564 2.08484 2.09497 2.10228 2.11147 2.13592 2.15537 2.16530 2.18322 2.19254 2.19838 2.20215 2.20907 2.22858 2.25048 2.26086 2.26473 2.27686 2.28563 2.28944 2.29675 2.31298 2.32197 2.32972 2.33199 2.34225 2.34783 2.37043 2.38582 2.41510 2.42147 2.42443 2.43710 2.43949 2.44758 2.45857 2.46175 2.47355 2.49289 2.50331 2.52819 2.53445 2.53987 2.55174 2.55965 2.56682 2.57412 2.58005 2.58869 2.60330 2.60592 2.61840 2.62508 2.63371 2.64035 2.64731 2.65660 2.66714 2.68157 2.68301 2.68890 2.70724 2.71992 2.72896 2.73770 2.74524 2.75444 2.77044 2.77474 2.78192 2.79472 2.79969 2.81180 2.81425 2.82045 2.83059 2.84035 2.85317 2.86822 2.87154 2.88163 2.89390 2.90711 2.91719 2.92614 2.92916 2.93777 2.94140 2.94507 2.95488 2.96333 2.97904 2.98295 2.99779 3.02178 3.04119 3.07130 3.08078 3.08878 3.10612 3.12503 3.13037 3.14268 3.15619 3.17238 3.18240 3.19807 3.21348 3.23939 3.25571 3.26238 3.28016 3.30485 3.33473 3.34741 3.37354 3.38142 3.44011 3.47512 3.51924 3.52547 3.55823 3.58316 3.61533 3.68373 3.68498 3.69971 3.71269 3.72066 3.80747 3.81947 3.82200 3.82521 3.83312 3.85234 3.86515 3.87694 3.92851 3.93519 3.94070 3.97533 4.00265 4.02950 4.06969 4.12846 4.15067 4.15546 4.16238 4.18805 4.24694 4.30231 4.34529 4.37336 4.40148 4.44344 4.48111 4.67447 4.81334 4.83925 5.09708 5.24941 5.44398 5.48147 5.72105 9.78093 23.60243 23.76867 23.82245 23.87964 23.91906 23.93871 23.94163 23.94798 23.96390 23.96505 23.97146 24.00104 24.02515 24.03244 24.07322 24.09755 24.17748 25.85646 26.12468 26.64366 35.49974 35.53774 35.68632 50.02280 215.77384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.349382 -0.292469 0.243384 -0.202903 -0.247463 1.058815 0.459513 0.431802 -0.454274 -0.606284 -1.425820 -1.323962 -0.650832 -0.623589 1.092834 0.001451 -0.632856 -0.572448 -0.622717 -0.622443 -0.039425 0.807047 0.157175 0.156816 0.165496 0.159558 0.171105 0.198083 0.262289 0.183009 0.174143 0.141823 0.164711 0.160526 0.167279 0.148359 0.157246 0.275056 0.187330 0.157680 0.156250 0.175292 0.176222 0.177804 -0.00000 1.8559 -3.7002 3.1770 5.2182 -158.5888 -152.4145 -132.1293 -3.8596 2.2268 -7.6410 -10.8779 -4.7036 15.5815 -3.8596 2.2268 -7.6410 83.5941 -71.9626 7.5921 -28.9074 -29.1173 -0.2162 -9.5714 15.0071 -19.6939 -5.7426 -7329.1420 -3443.9521 -838.2474 -76.7121 -14.8230 -201.5137 -152.6664 -8.2176 -8.4736 -1786.9552 -1230.9384 -612.4594 -77.0981 -77.1061 28.2852 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 PAULAPLA 2021-07-26T00:00:00.000 0 Wavefunction metconazole_cis CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0792566 RMSD=2.009e-10 Dipole=-1.1707015,0.6731312,1.5463155 Quadrupole=-5.7350386,-7.2409931,12.9760317,-2.4905705,-3.9175249,-0.8752899 PG=C01 [X(C17H22Cl1N3O1)] 0 5.271636001 0.8169341417 0.3633018809 0 -1.4973282431 0.4230914614 -1.5196052466 0 -0.5068231759 -2.1491733386 -0.402954143 0 -0.4802872913 -2.2302808422 -1.7603372516 0 -0.6329316895 -4.2887196097 -0.8581675857 0 -1.6116735316 0.0896200626 -0.1259828515 0 -3.0630769297 -0.4401299462 0.1839659461 0 -1.5320250683 1.4265285883 0.67388132 0 -3.8726340254 0.8716216832 0.0881840144 0 -2.9935191395 1.9567019211 0.7349664919 0 -0.4598087628 -0.8528050513 0.2734714742 0 -0.5611472297 2.4925207732 0.1256064271 0 -3.1680893139 -1.0159990551 1.6105269606 0 -3.5939340861 -1.4815976243 -0.8094196481 0 0.9012114238 2.1167151642 0.1733681342 0 -0.5969772199 -3.384083855 0.1142487736 0 1.5616847677 1.9882526593 1.4017242669 0 1.6235161102 1.8547446132 -0.9948637515 0 2.8955540631 1.5941413117 1.4716972069 0 2.9606999682 1.460886772 -0.9493966819 0 -0.5627944413 -3.5322392764 -1.9839485575 0 3.5784127927 1.3291848161 0.2884408262 0 -1.2065989019 1.1729221437 1.6860406507 0 -4.8521882546 0.7722519221 0.5638349731 0 -4.0424760448 1.1073966102 -0.9658214867 0 -3.0876965543 2.908984104 0.2072233724 0 -3.2831559827 2.1393710776 1.7729197752 0 -0.4732530679 -1.0510223094 1.3429995392 0 0.4923306001 -0.3893354663 0.0220702858 0 -0.7111610746 3.3947339606 0.7290852694 0 -0.8462214085 2.7430861545 -0.8976098694 0 -2.6222434626 -1.9574349222 1.710814616 0 -2.7972600842 -0.3279810026 2.3742764374 0 -4.2173323952 -1.2253601277 1.8396378782 0 -3.4872234894 -1.1458125817 -1.8428534226 0 -3.0982713399 -2.4494214778 -0.7069291169 0 -4.6610323958 -1.6434833508 -0.6246902783 0 -1.2849605397 -0.3868593749 -2.0116990162 0 -0.6343917395 -3.572261155 1.1755415553 0 1.026186736 2.1924258064 2.3234046388 0 1.1327677904 1.941090212 -1.95775578 0 3.3947234106 1.4961375062 2.4279113706 0 3.5065880547 1.2549885831 -1.8619125316 0 -0.5701811261 -3.9406307464 -2.983022684 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF2 #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 metconazole_cis CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 646 A 624 A 624 985 646 85 85 2017.2466422039 44 44 44 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 -0.0577590785 PCM SMD-Coulomb. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3233,1.1199,.3438;1.2532,-.4895,-1.5741;1.1758,1.8484,.2625;1.2819,2.3066,-1.0137;2.0982,3.8285,.4326;1.3754,-.6217,-.1479;2.8927,-.7692,.2516;.7597,-2.0016,.2396;3.1798,-2.2044,-.2415;1.9229,-3.0252,.0979;.6142,.5267,.5422;-.4862,-2.4404,-.5572;3.0911,-.6919,1.7788;3.836,.2366,-.4206;-1.714,-1.5838,-.3553;1.666,2.7686,1.1072;-2.3737,-1.5683,.8801;-2.2037,-.7624,-1.3754;-3.4771,-.7487,1.1042;-3.3085,.0649,-1.1747;1.8446,3.4946,-.8592;-3.928,.065,.0692;.4728,-1.9378,1.2923;4.0908,-2.6071,.2097;3.3316,-2.1838,-1.324;1.7068,-3.7591,-.6824;2.0487,-3.5814,1.0303;.6181,.4013,1.6227;-.4193,.5339,.201;-.717,-3.464,-.2415;-.2348,-2.4837,-1.6183;2.9154,.3165,2.1617;2.4412,-1.3788,2.3265;4.125,-.9541,2.0228;3.6931,.2641,-1.5028;3.7162,1.2494,-.0298;4.8726,-.062,-.2332;1.3845,.4441,-1.8073;1.6891,2.6277,2.1762;-2.0184,-2.2015,1.6868;-1.7065,-.752,-2.3387;-3.9775,-.7438,2.0648;-3.6735,.7009,-1.9717;2.0734,4.1316,-1.6999; 0.3752463 0.1786870 0.1378434 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= 624 RedAO= T EigKep= 1.03D-06 NBF= 624 NBsUse= 624 1.00D-06 EigRej= -1.00D+00 NBFU= 624 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= 643 643 643 643 643 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.07925664832 -1361.07925665 1 1.355971177618e+03 -7.222099195257e+03 2.487865410360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830302963 LenY= 2829885001 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 5.0484 245.59 0.0112 0.000 83 86 0.12863 83 87 0.15445 84 86 -0.12626 84 87 -0.25474 85 86 0.54626 85 87 -0.27553 -1360.89373144 2 Singlet-A 5.5091 225.05 0.2048 0.000 83 86 -0.14275 84 86 0.16946 85 86 0.31587 85 87 0.57930 3 Singlet-A 5.6674 218.77 0.0179 0.000 85 88 0.67100 85 89 -0.16735 4 Singlet-A 5.7850 214.32 0.0024 0.000 85 88 0.17598 85 89 0.47573 85 90 0.43031 85 91 -0.17187 5 Singlet-A 5.9729 207.58 0.0212 0.000 83 86 0.50495 84 86 0.42689 84 87 -0.20402 85 86 -0.10729 6 Singlet-A 6.0342 205.47 0.0350 0.000 83 87 0.41830 84 86 0.23407 84 87 0.47275 85 86 0.11058 7 Singlet-A 6.0485 204.98 0.0012 0.000 84 88 0.10069 85 89 -0.38948 85 90 0.51069 85 91 0.16855 8 Singlet-A 6.1654 201.10 0.0183 0.000 82 88 0.10978 83 88 0.37677 84 88 0.53555 85 89 0.11605 9 Singlet-A 6.2856 197.25 0.1552 0.000 81 88 0.15771 83 87 0.41546 83 88 0.27509 84 86 -0.24053 84 87 -0.15751 84 88 -0.22726 85 86 -0.16463 85 87 0.14182 10 Singlet-A 6.3262 195.99 0.0038 0.000 85 89 0.24889 85 91 0.57639 85 92 -0.19066 85 94 0.11451 85 95 0.12166 PT49055.900S 2021-07-26T22:11:44.000 -101.55597 -19.11647 -14.40895 -14.34971 -14.31657 -10.24482 -10.23767 -10.23243 -10.22802 -10.21591 -10.18647 -10.18575 -10.18546 -10.18035 -10.17889 -10.17814 -10.17319 -10.16670 -10.15669 -10.15300 -10.15277 -10.14820 -9.47054 -7.23493 -7.22549 -7.22518 -1.09306 -1.02357 -0.91467 -0.89398 -0.85709 -0.84663 -0.83640 -0.78474 -0.75926 -0.75096 -0.74658 -0.69877 -0.68121 -0.66399 -0.63870 -0.63320 -0.62210 -0.60563 -0.58632 -0.55827 -0.55093 -0.53728 -0.51396 -0.50840 -0.48352 -0.48007 -0.46863 -0.46235 -0.45329 -0.44988 -0.44152 -0.43513 -0.43046 -0.42677 -0.42274 -0.41016 -0.40610 -0.39196 -0.38641 -0.38162 -0.37165 -0.37129 -0.36416 -0.35819 -0.35098 -0.34705 -0.33747 -0.32693 -0.31982 -0.31914 -0.31767 -0.31274 -0.30589 -0.30130 -0.29714 -0.27947 -0.26983 -0.26559 -0.24288 -0.02545 -0.02231 -0.01368 0.00072 0.00792 0.01148 0.01692 0.01983 0.02301 0.03069 0.03305 0.03605 0.03855 0.04079 0.04759 0.05344 0.05652 0.05824 0.06268 0.06368 0.06746 0.06999 0.07650 0.08251 0.08548 0.08814 0.08939 0.09188 0.09394 0.09977 0.10424 0.10769 0.11196 0.11473 0.11694 0.12056 0.12483 0.12537 0.12976 0.13315 0.13496 0.13827 0.14188 0.14542 0.14668 0.15015 0.15344 0.15516 0.16115 0.16248 0.16550 0.16894 0.16980 0.17207 0.17728 0.17909 0.18160 0.18305 0.18785 0.19153 0.19240 0.19415 0.19912 0.20011 0.20418 0.20603 0.21020 0.21141 0.21310 0.21581 0.21719 0.21829 0.22052 0.22412 0.22792 0.22978 0.23165 0.23380 0.23456 0.23768 0.23922 0.24383 0.24643 0.24783 0.25105 0.25192 0.25424 0.26053 0.26308 0.26484 0.26807 0.27075 0.27289 0.27632 0.27681 0.27944 0.28468 0.28641 0.28990 0.29785 0.29933 0.30022 0.30217 0.30782 0.31220 0.31338 0.31894 0.32019 0.32261 0.32435 0.32887 0.33148 0.33723 0.34133 0.34453 0.34691 0.35165 0.35467 0.36138 0.36732 0.37220 0.37547 0.38068 0.38672 0.39037 0.39814 0.40866 0.41291 0.42750 0.43228 0.43823 0.44058 0.44393 0.45712 0.45796 0.45954 0.46419 0.46855 0.48246 0.49060 0.49475 0.50046 0.50844 0.52230 0.52846 0.53110 0.54053 0.54225 0.55313 0.56046 0.56866 0.57319 0.57642 0.58594 0.58684 0.58918 0.60158 0.60490 0.60787 0.61690 0.61995 0.62403 0.63032 0.63596 0.64141 0.64603 0.65408 0.66257 0.66502 0.67101 0.67177 0.67850 0.67980 0.68387 0.69428 0.69691 0.70056 0.70424 0.70876 0.71209 0.71357 0.71937 0.72115 0.72385 0.72820 0.73383 0.74103 0.74144 0.74885 0.75259 0.75456 0.76163 0.77032 0.77324 0.77553 0.78009 0.78752 0.78796 0.80045 0.80920 0.81109 0.81439 0.81811 0.83697 0.83809 0.84199 0.84446 0.85559 0.85811 0.86674 0.87145 0.87634 0.88427 0.89094 0.89771 0.90121 0.90472 0.90676 0.91999 0.92699 0.93305 0.94304 0.94813 0.95789 0.96617 0.96815 0.98847 0.99806 1.00417 1.00940 1.01746 1.02341 1.03666 1.04884 1.06770 1.07110 1.08004 1.08641 1.10588 1.11110 1.12002 1.12446 1.13314 1.14527 1.15660 1.16600 1.16944 1.18090 1.19100 1.19842 1.20899 1.22565 1.23528 1.23962 1.24654 1.26908 1.28557 1.29098 1.30267 1.31221 1.31787 1.32663 1.33406 1.35461 1.37282 1.38428 1.39422 1.40288 1.41459 1.42537 1.44086 1.45926 1.46805 1.47714 1.48790 1.49613 1.50684 1.51410 1.52116 1.52714 1.53422 1.54418 1.54919 1.56094 1.56954 1.57387 1.58083 1.59534 1.60053 1.60503 1.61700 1.62322 1.62912 1.63250 1.63782 1.64775 1.65359 1.65835 1.67055 1.67387 1.67675 1.68801 1.69214 1.70050 1.70333 1.70555 1.71020 1.73452 1.73689 1.74584 1.75104 1.75241 1.76527 1.77001 1.78288 1.78681 1.79284 1.79452 1.80030 1.81079 1.81304 1.82424 1.83325 1.84997 1.85326 1.85392 1.88127 1.88343 1.88821 1.89379 1.90139 1.90916 1.91689 1.93178 1.93839 1.94035 1.95108 1.95538 1.97266 1.98060 1.98908 1.99456 2.00201 2.00975 2.01708 2.03783 2.04332 2.05639 2.06473 2.07564 2.08484 2.09497 2.10228 2.11147 2.13592 2.15537 2.16530 2.18322 2.19254 2.19838 2.20215 2.20907 2.22858 2.25048 2.26086 2.26473 2.27686 2.28563 2.28944 2.29675 2.31298 2.32197 2.32972 2.33199 2.34225 2.34783 2.37043 2.38582 2.41510 2.42147 2.42443 2.43710 2.43949 2.44758 2.45857 2.46175 2.47355 2.49289 2.50331 2.52819 2.53445 2.53987 2.55174 2.55965 2.56682 2.57412 2.58005 2.58869 2.60330 2.60592 2.61840 2.62508 2.63371 2.64035 2.64731 2.65660 2.66714 2.68157 2.68301 2.68890 2.70724 2.71992 2.72896 2.73770 2.74524 2.75444 2.77044 2.77474 2.78192 2.79472 2.79969 2.81180 2.81425 2.82045 2.83059 2.84035 2.85317 2.86822 2.87154 2.88163 2.89390 2.90711 2.91719 2.92614 2.92916 2.93777 2.94140 2.94507 2.95488 2.96333 2.97904 2.98295 2.99779 3.02178 3.04119 3.07130 3.08078 3.08878 3.10612 3.12503 3.13037 3.14268 3.15619 3.17238 3.18240 3.19807 3.21348 3.23939 3.25571 3.26238 3.28016 3.30485 3.33473 3.34741 3.37354 3.38142 3.44011 3.47512 3.51924 3.52547 3.55823 3.58316 3.61533 3.68373 3.68498 3.69971 3.71269 3.72066 3.80747 3.81947 3.82200 3.82521 3.83312 3.85234 3.86515 3.87694 3.92851 3.93519 3.94070 3.97533 4.00265 4.02950 4.06969 4.12846 4.15067 4.15546 4.16238 4.18805 4.24694 4.30231 4.34529 4.37336 4.40148 4.44344 4.48111 4.67447 4.81334 4.83925 5.09708 5.24941 5.44398 5.48147 5.72105 9.78093 23.60243 23.76867 23.82245 23.87964 23.91906 23.93871 23.94163 23.94798 23.96390 23.96505 23.97146 24.00104 24.02515 24.03244 24.07322 24.09755 24.17748 25.85646 26.12468 26.64366 35.49974 35.53774 35.68632 50.02280 215.77384 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.349382 -0.292469 0.243384 -0.202903 -0.247462 1.058815 0.459513 0.431802 -0.454274 -0.606284 -1.425820 -1.323961 -0.650832 -0.623589 1.092834 0.001451 -0.632856 -0.572448 -0.622717 -0.622443 -0.039425 0.807047 0.157175 0.156816 0.165496 0.159558 0.171105 0.198083 0.262289 0.183009 0.174143 0.141823 0.164711 0.160526 0.167279 0.148359 0.157246 0.275056 0.187330 0.157680 0.156250 0.175292 0.176222 0.177804 -0.00000 1.8559 -3.7002 3.1770 5.2182 -158.5888 -152.4145 -132.1293 -3.8596 2.2268 -7.6410 -10.8779 -4.7036 15.5815 -3.8596 2.2268 -7.6410 83.5941 -71.9626 7.5921 -28.9074 -29.1173 -0.2162 -9.5714 15.0071 -19.6939 -5.7426 -7329.1420 -3443.9521 -838.2474 -76.7122 -14.8230 -201.5137 -152.6664 -8.2176 -8.4736 -1786.9552 -1230.9384 -612.4594 -77.0981 -77.1061 28.2852 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 PAULAPLA 2021-07-26T00:00:00.000 0 Electronic spectrum metconazole_cis CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.0792566 RMSD=6.123e-09 PG=C01 [X(C17H22Cl1N3O1)] 0 5.271636001 0.8169341417 0.3633018809 0 -1.4973282431 0.4230914614 -1.5196052466 0 -0.5068231759 -2.1491733386 -0.402954143 0 -0.4802872913 -2.2302808422 -1.7603372516 0 -0.6329316895 -4.2887196097 -0.8581675857 0 -1.6116735316 0.0896200626 -0.1259828515 0 -3.0630769297 -0.4401299462 0.1839659461 0 -1.5320250683 1.4265285883 0.67388132 0 -3.8726340254 0.8716216832 0.0881840144 0 -2.9935191395 1.9567019211 0.7349664919 0 -0.4598087628 -0.8528050513 0.2734714742 0 -0.5611472297 2.4925207732 0.1256064271 0 -3.1680893139 -1.0159990551 1.6105269606 0 -3.5939340861 -1.4815976243 -0.8094196481 0 0.9012114238 2.1167151642 0.1733681342 0 -0.5969772199 -3.384083855 0.1142487736 0 1.5616847677 1.9882526593 1.4017242669 0 1.6235161102 1.8547446132 -0.9948637515 0 2.8955540631 1.5941413117 1.4716972069 0 2.9606999682 1.460886772 -0.9493966819 0 -0.5627944413 -3.5322392764 -1.9839485575 0 3.5784127927 1.3291848161 0.2884408262 0 -1.2065989019 1.1729221437 1.6860406507 0 -4.8521882546 0.7722519221 0.5638349731 0 -4.0424760448 1.1073966102 -0.9658214867 0 -3.0876965543 2.908984104 0.2072233724 0 -3.2831559827 2.1393710776 1.7729197752 0 -0.4732530679 -1.0510223094 1.3429995392 0 0.4923306001 -0.3893354663 0.0220702858 0 -0.7111610746 3.3947339606 0.7290852694 0 -0.8462214085 2.7430861545 -0.8976098694 0 -2.6222434626 -1.9574349222 1.710814616 0 -2.7972600842 -0.3279810026 2.3742764374 0 -4.2173323952 -1.2253601277 1.8396378782 0 -3.4872234894 -1.1458125817 -1.8428534226 0 -3.0982713399 -2.4494214778 -0.7069291169 0 -4.6610323958 -1.6434833508 -0.6246902783 0 -1.2849605397 -0.3868593749 -2.0116990162 0 -0.6343917395 -3.572261155 1.1755415553 0 1.026186736 2.1924258064 2.3234046388 0 1.1327677904 1.941090212 -1.95775578 0 3.3947234106 1.4961375062 2.4279113706 0 3.5065880547 1.2549885831 -1.8619125316 0 -0.5701811261 -3.9406307464 -2.983022684 Gaussian 16 26-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C17H22ClN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.6543999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF2 #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 metconazole_cis CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 1196 A 1064 A 1064 1535 1196 85 85 2017.2466422039 44 44 44 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 -0.0577590785 PCM SMD-Coulomb. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3233,1.1199,.3438;1.2532,-.4895,-1.5741;1.1758,1.8484,.2625;1.2819,2.3066,-1.0137;2.0982,3.8285,.4326;1.3754,-.6217,-.1479;2.8927,-.7692,.2516;.7597,-2.0016,.2396;3.1798,-2.2044,-.2415;1.9229,-3.0252,.0979;.6142,.5267,.5422;-.4862,-2.4404,-.5572;3.0911,-.6919,1.7788;3.836,.2366,-.4206;-1.714,-1.5838,-.3553;1.666,2.7686,1.1072;-2.3737,-1.5683,.8801;-2.2037,-.7624,-1.3754;-3.4771,-.7487,1.1042;-3.3085,.0649,-1.1747;1.8446,3.4946,-.8592;-3.928,.065,.0692;.4728,-1.9378,1.2923;4.0908,-2.6071,.2097;3.3316,-2.1838,-1.324;1.7068,-3.7591,-.6824;2.0487,-3.5814,1.0303;.6181,.4013,1.6227;-.4193,.5339,.201;-.717,-3.464,-.2415;-.2348,-2.4837,-1.6183;2.9154,.3165,2.1617;2.4412,-1.3788,2.3265;4.125,-.9541,2.0228;3.6931,.2641,-1.5028;3.7162,1.2494,-.0298;4.8726,-.062,-.2332;1.3845,.4441,-1.8073;1.6891,2.6277,2.1762;-2.0184,-2.2015,1.6868;-1.7065,-.752,-2.3387;-3.9775,-.7438,2.0648;-3.6735,.7009,-1.9717;2.0734,4.1316,-1.6999; 0.3752463 0.1786870 0.1378434 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= 1064 RedAO= T EigKep= 1.22D-06 NBF= 1064 NBsUse= 1061 1.00D-06 EigRej= 9.50D-07 NBFU= 1061 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= 1193 1190 1190 1190 1193 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -1361.08511724294 -1361.14115916610 -0.056041923161 -1361.14109517136 0.000063994738 -1361.14143524440 -0.000340073036 -1361.14146722340 -0.000031978997 -1361.14147104432 -0.000003820927 -1361.14147145750 -0.000000413173 -1361.14147148411 -0.000000026615 -1361.14147148903 -0.000000004916 -1361.14147148904 -0.000000000008 -1361.14147148923 -0.000000000193 -1361.14147148923 -0.000000000004 -1361.14147149 12 1.355704844762e+03 -7.222183260812e+03 2.488153593930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828264135 LenY= 2826832523 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. PT46244.300S 2021-07-26T23:00:00.000 -101.55408 -19.11625 -14.40724 -14.34801 -14.31512 -10.24223 -10.23574 -10.23089 -10.22577 -10.21375 -10.18480 -10.18451 -10.18380 -10.17886 -10.17746 -10.17703 -10.17203 -10.16561 -10.15565 -10.15180 -10.15169 -10.14686 -9.46878 -7.23246 -7.22410 -7.22379 -1.08867 -1.02108 -0.91137 -0.89129 -0.85452 -0.84442 -0.83469 -0.78354 -0.75758 -0.74890 -0.74531 -0.69754 -0.68050 -0.66231 -0.63608 -0.63223 -0.62054 -0.60371 -0.58496 -0.55719 -0.54937 -0.53557 -0.51268 -0.50701 -0.48195 -0.47855 -0.46744 -0.46112 -0.45218 -0.44888 -0.44000 -0.43417 -0.42915 -0.42533 -0.42129 -0.40938 -0.40557 -0.39152 -0.38591 -0.38105 -0.37093 -0.37028 -0.36334 -0.35718 -0.35028 -0.34637 -0.33698 -0.32639 -0.31907 -0.31841 -0.31714 -0.31213 -0.30533 -0.30034 -0.29615 -0.27853 -0.26931 -0.26518 -0.24236 -0.02605 -0.02301 -0.01294 -0.00052 0.00674 0.01038 0.01567 0.01904 0.02284 0.02988 0.03178 0.03449 0.03699 0.03948 0.04642 0.05194 0.05438 0.05703 0.06068 0.06236 0.06587 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0.45506 0.45890 0.46225 0.46601 0.47290 0.47480 0.47960 0.48396 0.49220 0.49344 0.49872 0.50156 0.50253 0.51120 0.51379 0.52187 0.52591 0.52688 0.53098 0.53350 0.53558 0.53974 0.54126 0.54742 0.54861 0.55364 0.55700 0.56001 0.56187 0.56462 0.56795 0.57169 0.57888 0.58148 0.58357 0.58657 0.58762 0.59086 0.59241 0.59508 0.60061 0.60365 0.60376 0.60831 0.60913 0.61458 0.61930 0.62168 0.62378 0.62755 0.63463 0.63715 0.63883 0.64301 0.64902 0.64982 0.65767 0.65916 0.66185 0.66756 0.67387 0.67697 0.68334 0.68508 0.68785 0.69129 0.69879 0.70160 0.70555 0.70902 0.71455 0.71634 0.72372 0.72622 0.73244 0.73383 0.73779 0.73796 0.74786 0.74847 0.75374 0.76159 0.76701 0.77118 0.77295 0.77808 0.78299 0.78906 0.79690 0.80332 0.80560 0.81026 0.81587 0.81890 0.82338 0.82809 0.83325 0.83499 0.83951 0.84977 0.85162 0.86076 0.86446 0.87051 0.87355 0.87784 0.88255 0.88344 0.89562 0.89701 0.90405 0.90853 0.91401 0.91949 0.92729 0.93803 0.94816 0.95541 0.95838 0.96749 0.97488 0.98080 0.98164 0.98711 0.99452 0.99957 1.00529 1.00949 1.01797 1.02340 1.03123 1.03418 1.03765 1.04465 1.04650 1.05223 1.05653 1.06104 1.07230 1.07411 1.07764 1.08218 1.09012 1.09199 1.09442 1.10288 1.10687 1.10857 1.11218 1.11526 1.12093 1.12766 1.13230 1.13636 1.13984 1.14707 1.15378 1.15733 1.16143 1.16460 1.17090 1.17206 1.18260 1.18503 1.19164 1.19703 1.19945 1.19999 1.20416 1.20863 1.21536 1.21708 1.22137 1.22477 1.22969 1.23749 1.23950 1.24585 1.25083 1.25926 1.26134 1.26484 1.26861 1.27097 1.27696 1.28236 1.28395 1.29125 1.29299 1.29740 1.30393 1.30739 1.31082 1.31397 1.31971 1.32103 1.32782 1.33733 1.34034 1.34391 1.34444 1.35644 1.36585 1.36589 1.37202 1.37477 1.37540 1.37823 1.38452 1.39241 1.39551 1.40108 1.40372 1.41070 1.41911 1.42325 1.43147 1.44318 1.44731 1.44952 1.45164 1.45624 1.46583 1.46973 1.47397 1.47604 1.48620 1.49371 1.49888 1.50277 1.50538 1.51090 1.51407 1.52421 1.52625 1.53196 1.53709 1.54588 1.54756 1.55404 1.55835 1.56845 1.57346 1.58465 1.59070 1.59245 1.59747 1.60195 1.61055 1.61444 1.62078 1.63087 1.63246 1.63460 1.64105 1.64511 1.65937 1.67215 1.67549 1.67827 1.68431 1.69536 1.69974 1.70712 1.71514 1.72047 1.72168 1.73012 1.73801 1.74451 1.75296 1.75681 1.76217 1.77549 1.78737 1.79400 1.79779 1.81063 1.81634 1.81967 1.82870 1.83580 1.85020 1.85815 1.86054 1.87706 1.88476 1.88966 1.89420 1.91206 1.91530 1.92161 1.92892 1.93478 1.93772 1.95866 1.96330 1.96387 1.97641 1.97889 1.98591 2.00065 2.00497 2.01588 2.02370 2.03004 2.03662 2.04083 2.04199 2.04650 2.05441 2.06708 2.07065 2.07457 2.08494 2.09076 2.09946 2.11419 2.11845 2.12651 2.12714 2.13757 2.14149 2.15196 2.16328 2.16903 2.17903 2.18243 2.19710 2.20304 2.20574 2.21417 2.21666 2.22163 2.22924 2.23903 2.24961 2.25252 2.26461 2.28052 2.28317 2.29860 2.30608 2.31168 2.32754 2.33971 2.34962 2.36093 2.36811 2.38357 2.38885 2.39612 2.39891 2.40329 2.41386 2.43033 2.43658 2.44207 2.45332 2.45507 2.46173 2.48648 2.48860 2.49209 2.52046 2.53242 2.53803 2.54645 2.55988 2.56451 2.57527 2.58381 2.61857 2.62205 2.63163 2.65064 2.66178 2.66443 2.66992 2.68681 2.70828 2.71462 2.73156 2.75959 2.77406 2.79403 2.80032 2.80886 2.81522 2.81955 2.82274 2.83679 2.84975 2.85834 2.86793 2.87640 2.88014 2.88466 2.89011 2.89594 2.90543 2.90761 2.91868 2.92333 2.93128 2.93454 2.93734 2.94866 2.95966 2.96809 2.97255 2.98282 2.98823 2.99671 3.00390 3.00689 3.01500 3.02401 3.03018 3.03418 3.04777 3.05362 3.06054 3.06875 3.08027 3.08456 3.09036 3.10478 3.10761 3.11738 3.13973 3.14481 3.15727 3.16519 3.16805 3.17341 3.17900 3.18106 3.18935 3.19370 3.19535 3.21127 3.22153 3.23441 3.23866 3.24207 3.24623 3.25725 3.26166 3.26525 3.27348 3.28135 3.28330 3.28834 3.29953 3.30998 3.31579 3.31920 3.32485 3.32908 3.33370 3.34444 3.34995 3.36251 3.36628 3.37788 3.38262 3.39229 3.39757 3.40239 3.40829 3.41276 3.41663 3.42938 3.43435 3.43949 3.45163 3.45905 3.47338 3.47612 3.48991 3.49174 3.50574 3.50894 3.52922 3.53793 3.54328 3.54720 3.56135 3.56906 3.57573 3.58046 3.58926 3.59767 3.60357 3.60866 3.61358 3.62147 3.63001 3.64235 3.65396 3.66241 3.67651 3.68450 3.68996 3.69946 3.70875 3.71786 3.73293 3.73990 3.74994 3.76697 3.78021 3.79909 3.80532 3.80954 3.81878 3.83616 3.84508 3.85826 3.86190 3.86948 3.87925 3.88668 3.89644 3.90314 3.91757 3.92240 3.93344 3.94966 3.96237 3.97334 3.98263 3.99360 4.00542 4.01059 4.02103 4.02480 4.02917 4.03999 4.04505 4.04963 4.05829 4.07241 4.08244 4.09260 4.10033 4.12300 4.13027 4.13942 4.14354 4.16698 4.17897 4.18945 4.20349 4.20881 4.21438 4.22267 4.23134 4.24751 4.25848 4.26755 4.27525 4.28052 4.28956 4.29827 4.30740 4.32701 4.33576 4.34277 4.35445 4.37336 4.38232 4.38768 4.39202 4.39639 4.40284 4.41979 4.42603 4.43130 4.43516 4.44485 4.44966 4.46376 4.46865 4.47895 4.48161 4.49739 4.50153 4.50788 4.51209 4.52222 4.52966 4.53844 4.54825 4.55725 4.55919 4.57014 4.58179 4.58668 4.59366 4.60929 4.61923 4.63246 4.63375 4.64096 4.64485 4.65766 4.67434 4.68407 4.68848 4.70712 4.71175 4.72838 4.74669 4.75002 4.77180 4.78666 4.79433 4.80336 4.81390 4.82488 4.83217 4.84297 4.84979 4.85608 4.86059 4.86604 4.89247 4.89938 4.90816 4.92851 4.93949 4.95810 4.97641 4.98775 4.99083 5.00380 5.02090 5.03128 5.05066 5.07503 5.10480 5.13544 5.15161 5.16104 5.17928 5.19718 5.20267 5.22752 5.25277 5.26563 5.27429 5.27956 5.36797 5.38382 5.39307 5.41237 5.44423 5.44663 5.47013 5.48467 5.52668 5.54592 5.58085 5.59583 5.61710 5.64642 5.69459 5.71339 5.74538 5.75863 5.77508 5.81266 5.83700 5.84640 5.85209 5.86547 5.86647 5.87122 5.89323 5.90045 5.92612 5.93872 5.95515 5.96285 5.96956 6.00517 6.02705 6.06386 6.13168 6.19059 6.20215 6.24208 6.43075 6.54357 6.59229 6.69842 7.10395 7.14452 7.15491 7.18958 7.19782 7.20370 7.22187 7.23718 7.26346 7.27179 7.27796 7.28964 7.31315 7.31942 7.32898 7.34259 7.34497 7.36713 7.37590 7.39451 7.40803 7.41096 7.41359 7.42277 7.43810 7.44139 7.45247 7.46372 7.49677 7.50133 7.51806 7.54244 7.57259 7.58314 7.60274 7.62656 7.63574 7.64161 7.66697 7.70269 7.71974 7.74437 7.75168 7.75784 7.80349 7.82696 7.86262 7.86536 7.87341 7.88413 7.88993 7.92015 7.93504 7.95474 7.96189 7.97105 7.98192 7.99724 8.01458 8.02619 8.04238 8.06027 8.09442 8.12140 8.14275 8.18276 8.24187 8.25327 8.28016 8.29045 8.31969 8.33652 8.37928 8.40956 8.44054 8.46659 8.50192 8.55695 8.67033 8.73315 8.78877 8.79696 8.83155 8.89100 9.28868 9.37451 10.03208 10.19448 10.44708 10.51007 10.55222 10.57247 10.57889 10.67254 10.71929 10.79160 10.92034 10.99902 11.09927 11.29684 11.49427 12.31040 14.56787 14.59136 14.61582 14.91907 15.14869 24.02810 24.31527 24.41280 24.44747 24.47868 24.49298 24.52232 24.54275 24.59577 24.64226 24.96017 24.96852 24.99716 25.15322 25.36660 25.40479 25.78552 26.05765 27.05585 28.12143 36.19755 36.22933 36.32906 50.38514 216.04731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.428190 -0.857275 -0.101980 -0.691825 -0.968257 0.769824 -0.442733 -0.200368 -0.052328 -0.033435 -0.062542 0.022888 -0.573940 -0.474380 0.582320 0.411125 -0.240334 -0.327818 -0.873060 -0.741789 0.463703 1.074435 0.126475 0.137251 0.146484 0.135277 0.155225 0.180960 0.297782 0.154074 0.132329 0.167487 0.153935 0.154156 0.159842 0.148642 0.147572 0.299684 0.223562 0.150960 0.151692 0.162034 0.161252 0.199285 -0.00000 1.8158 -3.6986 3.0771 5.1425 -158.4028 -151.9005 -131.9414 -3.6493 2.2368 -7.3967 -10.9879 -4.4856 15.4735 -3.6493 2.2368 -7.3967 81.9900 -69.9879 7.0943 -28.7415 -29.5597 -0.6802 -9.3812 14.9595 -19.6166 -5.5803 -7319.7064 -3433.3460 -838.8232 -69.9396 -12.9007 -196.2557 -150.0811 -8.9460 -7.2982 -1782.8480 -1230.0042 -611.7815 -75.5999 -75.7732 27.8408 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 PAULAPLA 2021-07-26T00:00:00.000 0 Single Point metconazole_cisCONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.1414715 RMSD=3.190e-09 Dipole=-1.1571115,0.6894924,1.5096843 Quadrupole=-5.8865935,-6.9366846,12.8232781,-2.4840647,-3.8507855,-0.9321538 PG=C01 [X(C17H22Cl1N3O1)] 0 5.271636001 0.8169341417 0.3633018809 0 -1.4973282431 0.4230914614 -1.5196052466 0 -0.5068231759 -2.1491733386 -0.402954143 0 -0.4802872913 -2.2302808422 -1.7603372516 0 -0.6329316895 -4.2887196097 -0.8581675857 0 -1.6116735316 0.0896200626 -0.1259828515 0 -3.0630769297 -0.4401299462 0.1839659461 0 -1.5320250683 1.4265285883 0.67388132 0 -3.8726340254 0.8716216832 0.0881840144 0 -2.9935191395 1.9567019211 0.7349664919 0 -0.4598087628 -0.8528050513 0.2734714742 0 -0.5611472297 2.4925207732 0.1256064271 0 -3.1680893139 -1.0159990551 1.6105269606 0 -3.5939340861 -1.4815976243 -0.8094196481 0 0.9012114238 2.1167151642 0.1733681342 0 -0.5969772199 -3.384083855 0.1142487736 0 1.5616847677 1.9882526593 1.4017242669 0 1.6235161102 1.8547446132 -0.9948637515 0 2.8955540631 1.5941413117 1.4716972069 0 2.9606999682 1.460886772 -0.9493966819 0 -0.5627944413 -3.5322392764 -1.9839485575 0 3.5784127927 1.3291848161 0.2884408262 0 -1.2065989019 1.1729221437 1.6860406507 0 -4.8521882546 0.7722519221 0.5638349731 0 -4.0424760448 1.1073966102 -0.9658214867 0 -3.0876965543 2.908984104 0.2072233724 0 -3.2831559827 2.1393710776 1.7729197752 0 -0.4732530679 -1.0510223094 1.3429995392 0 0.4923306001 -0.3893354663 0.0220702858 0 -0.7111610746 3.3947339606 0.7290852694 0 -0.8462214085 2.7430861545 -0.8976098694 0 -2.6222434626 -1.9574349222 1.710814616 0 -2.7972600842 -0.3279810026 2.3742764374 0 -4.2173323952 -1.2253601277 1.8396378782 0 -3.4872234894 -1.1458125817 -1.8428534226 0 -3.0982713399 -2.4494214778 -0.7069291169 0 -4.6610323958 -1.6434833508 -0.6246902783 0 -1.2849605397 -0.3868593749 -2.0116990162 0 -0.6343917395 -3.572261155 1.1755415553 0 1.026186736 2.1924258064 2.3234046388 0 1.1327677904 1.941090212 -1.95775578 0 3.3947234106 1.4961375062 2.4279113706 0 3.5065880547 1.2549885831 -1.8619125316 0 -0.5701811261 -3.9406307464 -2.983022684