Gaussian 16 GINC-DEPAZ22 APULGAR Optimization metconazole_trans CONF14 octanol EM64L-G16RevC.01 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 630 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H23ClN3O)] C1[X(C17H23ClN3O)] 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 1 1 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-4.8176,-3.686,-.858;1.9765,.9818,1.993;1.3543,2.86,.0655;.5451,3.2776,-.9224;.2236,4.4498,.8763;2.107,.5281,.6679;3.3216,-.4415,.4452;.9154,-.3336,.1977;2.9684,-1.1346,-.8846;1.4378,-1.0522,-1.0467;2.3356,1.8028,-.1586;-.4337,.3571,.0013;3.3794,-1.4714,1.5797;4.6862,.2417,.3878;-1.5397,-.6394,-.2138;1.1742,3.5684,1.1575;-1.979,-.9588,-1.4954;-2.1385,-1.2865,.8645;-2.982,-1.8943,-1.7046;-3.1445,-2.2222,.6777;-.1432,4.246,-.4116;-3.558,-2.5201,-.6115;.7673,-1.0804,.9875;3.3273,-2.1651,-.8899;3.4661,-.6352,-1.7186;1.1781,-.4844,-1.9441;.9788,-2.0338,-1.1623;2.3293,1.6029,-1.2277;3.3012,2.2386,.0901;-.396,1.023,-.8617;-.6706,.9665,.8785;4.1631,-2.1993,1.3643;3.6297,-1.0118,2.5382;2.455,-2.0368,1.7084;4.8772,.8462,1.2777;5.4742,-.5122,.338;4.8119,.8779,-.4894;1.6611,.2611,2.5502;1.7047,3.4782,2.0895;-1.5365,-.4668,-2.3533;-1.823,-1.0538,1.875;-3.3096,-2.1252,-2.7095;-3.6019,-2.7079,1.5295;-.8988,4.817,-.9243;-.1406,5.1498,1.5127; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6516453/Gau-738805.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6516453/" chk=opt-b3lyp-pople.chk #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_trans CONF14 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 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 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 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 -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 R47 1 2 2 3 3 3 4 5 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 45 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 1.734 1.4067 0.964 1.3436 1.4597 1.3141 1.2933 1.3265 1.3546 1.0137 1.57 1.5438 1.5363 1.5407 1.5333 1.5271 1.529 1.5283 1.097 1.5413 1.0912 1.0922 1.0932 1.0898 1.0877 1.0881 1.5042 1.0907 1.094 1.0911 1.0921 1.0912 1.0927 1.0916 1.0909 1.3919 1.3929 1.0761 1.3874 1.0835 1.3865 1.0839 1.385 1.0819 1.3863 1.082 1.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A85 A86 6 4 4 11 3 16 16 21 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 5 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 45 45 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 20 109.4945 121.1406 111.1563 127.5986 105.2412 107.1998 125.6746 127.1192 113.8605 113.2864 104.6497 102.08 108.7222 114.4659 102.8769 109.8177 114.8613 110.183 111.9431 107.1349 104.2689 117.9177 105.3608 114.1694 108.1877 106.3206 107.12 110.7073 110.4169 112.1269 110.3558 106.1567 106.1908 110.0478 111.4572 110.4864 112.4081 106.3014 114.728 106.2655 105.7466 112.0461 109.964 107.6649 111.5947 110.3116 109.8687 108.4617 108.9347 107.5654 109.2159 112.0443 113.7901 106.8181 106.6295 107.9795 111.9019 109.7461 113.2063 107.0437 108.1853 106.4339 121.0509 120.8737 118.0666 106.2752 127.367 126.3384 121.4473 119.732 118.8199 121.4104 119.7924 118.7954 119.1005 120.1901 120.7089 119.1228 120.2377 120.6388 110.1236 125.6207 124.2556 119.5852 119.562 120.8522 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D133 D134 D135 D136 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 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 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 16 16 21 21 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 3 39 4 44 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 -72.341 43.7306 169.0783 -177.1669 -0.6141 -116.5504 7.8412 122.0897 67.5082 -168.1002 -53.8517 0.6325 -177.8353 176.9082 -1.5597 0.3479 -179.7898 -0.3954 178.0929 -179.5273 -1.0389 0.024 -179.8406 179.1396 -0.7251 161.7689 44.4732 -76.3332 39.308 -77.9878 161.2058 -82.0058 160.6984 39.892 -163.2652 68.9378 -49.4453 -40.4134 -168.2105 73.4064 76.8453 -50.9517 -169.3348 -51.5609 -172.8389 67.4633 -173.5703 65.1517 -54.5461 73.0405 -48.2375 -167.9353 -23.8691 -146.4017 96.3316 93.1675 -29.365 -146.6318 -147.7213 89.7462 -27.5206 174.3935 -67.4612 55.3898 61.7589 179.9041 -57.2448 -60.2436 57.9016 -179.2474 55.3367 174.0189 -67.2343 172.1753 -69.1425 49.6043 -66.9307 51.7515 170.4984 25.8839 -93.7134 148.6103 155.949 36.3517 -81.3246 -85.9094 154.4933 36.8171 -169.7667 69.5917 -48.8284 67.3091 -53.3324 -171.7526 -51.893 -172.5346 69.0453 -0.8761 118.4344 -122.9998 120.7684 -119.9211 -1.3553 -121.1158 -1.8053 116.7605 -97.4544 81.441 24.263 -156.8416 141.0644 -40.0402 178.8346 -1.4848 -0.0911 179.5896 -178.9835 1.509 -0.0558 -179.5633 0.1171 179.8431 -179.5664 0.1596 0.1729 -179.5301 179.6851 -0.0178 179.7241 0.0037 -0.0004 -179.7208 -179.8663 -0.1459 -0.1646 179.5558 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 652 A 630 A 993 652 1995.8354608317 45 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= 630 RedAO= T EigKep= 1.49D-06 NBF= 630 NBsUse= 627 1.00D-06 EigRej= 9.70D-07 NBFU= 627 Berny optimization. local minimum Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00284 0.00347 0.00416 0.00470 0.00593 0.00702 0.01065 0.01293 0.01596 0.01676 0.02177 0.02208 0.02224 0.02233 0.02251 0.02269 0.02269 0.02277 0.02281 0.02444 0.02469 0.02562 0.02692 0.02768 0.02813 0.03562 0.04155 0.04338 0.04445 0.04760 0.04890 0.05026 0.05214 0.05264 0.05351 0.05386 0.05563 0.05688 0.05717 0.06023 0.06172 0.06451 0.07275 0.07361 0.07555 0.07989 0.09035 0.09305 0.10051 0.10194 0.10742 0.12794 0.13106 0.14353 0.15432 0.15961 0.15981 0.15995 0.16000 0.16000 0.16000 0.16004 0.16017 0.16035 0.16069 0.16148 0.16215 0.16514 0.17880 0.19435 0.20851 0.21854 0.22016 0.22269 0.22461 0.23165 0.23573 0.24985 0.25004 0.25659 0.25984 0.26921 0.27814 0.29087 0.29177 0.29432 0.29659 0.29971 0.31824 0.32007 0.32691 0.34236 0.34321 0.34445 0.34509 0.34571 0.34619 0.34639 0.34681 0.34782 0.34797 0.34813 0.34865 0.35004 0.35501 0.35541 0.35581 0.35746 0.35765 0.35887 0.36394 0.36575 0.37529 0.41588 0.43091 0.43343 0.43798 0.45367 0.47052 0.47554 0.48015 0.48052 0.49995 0.52309 0.54803 0.56865 0.62701 0.67119 -5.57524414e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A85 A86 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 D133 D134 D135 D136 3.34352 2.70637 1.82387 2.58373 2.78467 2.49872 2.46492 2.52923 2.58050 1.91886 2.99277 2.93152 2.90682 2.93552 2.91539 2.89968 2.90684 2.90557 2.06965 2.93431 2.06375 2.06560 2.06761 2.06175 2.05358 2.05591 2.85750 2.06131 2.06886 2.06573 2.06726 2.06447 2.06905 2.06736 2.06445 2.64208 2.64551 2.03293 2.63535 2.05006 2.63234 2.05115 2.62633 2.04666 2.62952 2.04678 2.03635 1.90862 2.10499 1.93896 2.23888 1.83023 1.87287 2.19464 2.21567 1.98681 1.96650 1.81503 1.78268 1.90366 2.01483 1.78950 1.91607 1.99704 1.92555 1.95937 1.87583 1.81707 2.06672 1.82122 2.00416 1.89042 1.85101 1.87185 1.92710 1.92118 1.95783 1.92357 1.86292 1.85073 1.91425 1.94045 1.92838 1.96667 1.86399 2.00116 1.84454 1.85271 1.94872 1.90980 1.90217 1.94647 1.92395 1.90696 1.89800 1.90422 1.88305 1.90259 1.94466 1.97365 1.87549 1.87065 1.89289 1.94190 1.91147 1.96882 1.87684 1.89445 1.86668 2.11353 2.10513 2.06403 1.85677 2.20487 2.22150 2.11797 2.08878 2.07643 2.11834 2.08937 2.07548 2.07376 2.10565 2.10378 2.07326 2.10721 2.10271 1.92589 2.19049 2.16681 2.08243 2.08174 2.11901 -1.19850 0.82092 3.01524 -3.12467 -0.00958 -2.11648 0.03742 2.05618 1.05660 -3.07268 -1.05392 0.01118 -3.13937 3.12372 -0.02683 0.00411 -3.13852 -0.00825 -3.14077 3.13792 0.00539 0.00250 -3.13807 3.13946 -0.00112 2.81342 0.76676 -1.34370 0.68864 -1.35801 2.81471 -1.45176 2.78477 0.67431 -2.85875 1.17428 -0.87784 -0.72008 -2.97024 1.26083 1.34278 -0.90738 -2.95950 -1.03479 -3.13184 1.04402 3.12274 1.02570 -1.08163 1.12853 -0.96851 -3.07584 -0.40702 -2.54500 1.68581 1.63286 -0.50512 -2.55749 -2.55857 1.58664 -0.46573 3.06999 -1.14628 0.99118 1.11034 -3.10593 -0.96846 -1.03115 1.03577 -3.10995 0.99874 3.07127 -1.13516 3.02890 -1.18175 0.89500 -1.13381 0.93872 3.01547 0.47029 -1.61213 2.61353 2.75784 0.67542 -1.38211 -1.46059 2.74018 0.68265 -2.91799 1.25503 -0.81144 1.20514 -0.90503 -2.97149 -0.88167 -2.99184 1.22488 -0.03138 2.04174 -2.15793 2.08739 -2.12267 -0.03916 -2.12268 -0.04956 2.03396 -1.75705 1.35024 0.36821 -2.80769 2.41798 -0.75791 3.10659 -0.03432 -0.00149 3.14078 -3.10751 0.03626 0.00073 -3.13868 -0.00018 3.14112 3.14074 -0.00115 0.00166 -3.13730 3.14109 0.00213 3.14076 0.00268 -0.00054 -3.13862 -3.14149 -0.00340 -0.00252 3.13556 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 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2.05591 2.85751 2.06131 2.06886 2.06574 2.06726 2.06446 2.06905 2.06736 2.06445 2.64207 2.64551 2.03294 2.63536 2.05006 2.63235 2.05115 2.62631 2.04665 2.62950 2.04678 2.03635 1.90864 2.10503 1.93897 2.23884 1.83023 1.87286 2.19468 2.21564 1.98683 1.96644 1.81495 1.78267 1.90368 2.01494 1.78951 1.91609 1.99707 1.92557 1.95933 1.87580 1.81708 2.06675 1.82118 2.00423 1.89039 1.85094 1.87188 1.92710 1.92117 1.95784 1.92355 1.86289 1.85068 1.91426 1.94047 1.92837 1.96669 1.86401 2.00113 1.84452 1.85272 1.94887 1.90970 1.90214 1.94645 1.92397 1.90695 1.89800 1.90422 1.88305 1.90258 1.94469 1.97366 1.87545 1.87065 1.89291 1.94193 1.91145 1.96884 1.87684 1.89444 1.86664 2.11351 2.10514 2.06404 1.85676 2.20486 2.22152 2.11797 2.08877 2.07644 2.11833 2.08937 2.07548 2.07373 2.10565 2.10381 2.07324 2.10722 2.10272 1.92590 2.19048 2.16681 2.08241 2.08172 2.11906 -1.19814 0.82124 3.01561 -3.12491 -0.00954 -2.11563 0.03843 2.05716 1.05712 -3.07200 -1.05327 0.01118 -3.13944 3.12403 -0.02659 0.00404 -3.13859 -0.00829 -3.14074 3.13792 0.00547 0.00258 -3.13800 3.13948 -0.00109 2.81326 0.76657 -1.34389 0.68855 -1.35814 2.81459 -1.45199 2.78451 0.67405 -2.85883 1.17407 -0.87796 -0.72017 -2.97046 1.26070 1.34276 -0.90752 -2.95955 -1.03495 -3.13208 1.04378 3.12259 1.02546 -1.08186 1.12831 -0.96882 -3.07614 -0.40680 -2.54482 1.68603 1.63311 -0.50490 -2.55724 -2.55837 1.58680 -0.46554 3.07009 -1.14622 0.99129 1.11042 -3.10589 -0.96838 -1.03101 1.03586 -3.10981 0.99899 3.07153 -1.13493 3.02915 -1.18149 0.89522 -1.13358 0.93895 3.01567 0.47052 -1.61186 2.61376 2.75816 0.67579 -1.38178 -1.46032 2.74049 0.68293 -2.91765 1.25536 -0.81112 1.20537 -0.90481 -2.97128 -0.88141 -2.99158 1.22512 -0.03164 2.04145 -2.15820 2.08716 -2.12293 -0.03939 -2.12295 -0.04986 2.03368 -1.75671 1.35056 0.36856 -2.80736 2.41835 -0.75757 3.10655 -0.03436 -0.00151 3.14077 -3.10747 0.03630 0.00075 -3.13866 -0.00017 3.14110 3.14074 -0.00117 0.00166 -3.13730 3.14108 0.00213 3.14077 0.00269 -0.00049 -3.13858 -3.14150 -0.00341 -0.00254 3.13555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001641 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.724996e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 2 3 3 3 4 5 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 45 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 1.7693 1.4321 0.9651 1.3673 1.4736 1.3223 1.3044 1.3384 1.3655 1.0154 1.5837 1.5513 1.5382 1.5534 1.5428 1.5344 1.5382 1.5376 1.0952 1.5528 1.0921 1.0931 1.0941 1.091 1.0867 1.0879 1.5121 1.0908 1.0948 1.0931 1.0939 1.0925 1.0949 1.094 1.0925 1.3981 1.3999 1.0758 1.3946 1.0848 1.393 1.0854 1.3898 1.083 1.3915 1.0831 1.0776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A85 A86 6 4 4 11 3 16 16 21 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 5 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 45 45 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 20 109.3557 120.6073 111.094 128.2782 104.8647 107.3073 125.7438 126.9483 113.8357 112.6723 103.9935 102.14 109.0716 115.4411 102.531 109.7827 114.4219 110.3261 112.2637 107.4771 104.1103 118.4145 104.348 114.8299 108.313 106.0548 107.2489 110.4144 110.0753 112.1752 110.2125 106.7372 106.0392 109.6786 111.1794 110.4882 112.6817 106.7987 114.658 105.6841 106.1522 111.6535 109.4233 108.9862 111.5244 110.2343 109.2609 108.7476 109.1037 107.8906 109.0105 111.4208 113.0818 107.4575 107.1806 108.4549 111.2627 109.519 112.8049 107.5348 108.5438 106.9526 121.0963 120.6152 118.2603 106.3852 126.33 127.2826 121.3507 119.6784 118.9709 121.3717 119.712 118.9162 118.8175 120.6451 120.5375 118.7891 120.7345 120.4763 110.3452 125.5057 124.149 119.3144 119.2748 121.4105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D132 D133 D134 D135 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 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 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 16 16 21 21 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 3 39 4 44 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 -68.6689 47.0351 172.7606 -179.0305 -0.5486 -121.2654 2.1439 117.8104 60.539 -176.0517 -60.3852 0.6406 -179.8726 178.976 -1.5371 0.2352 -179.8239 -0.4726 -179.953 179.7893 0.3089 0.1435 -179.7983 179.8775 -0.0643 161.1969 43.9323 -76.9881 39.4561 -77.8085 161.271 -83.1798 159.5557 38.6352 -163.7941 67.2813 -50.2964 -41.2575 -170.1821 72.2403 76.9356 -51.9889 -169.5666 -59.2892 -179.441 59.818 178.92 58.7682 -61.9728 64.6602 -55.4917 -176.2326 -23.3206 -145.8177 96.5899 93.5558 -28.9413 -146.5336 -146.5951 90.9077 -26.6846 175.8973 -65.6773 56.7906 63.618 -177.9566 -55.4887 -59.0803 59.3452 -178.187 57.2236 175.9709 -65.04 173.5432 -67.7094 51.2797 -64.9627 53.7847 172.7738 26.9457 -92.3682 149.7442 158.0124 38.6985 -79.1892 -83.6854 157.0007 39.1131 -167.1884 71.9079 -46.4919 69.0495 -51.8542 -170.254 -50.5161 -171.4198 70.1804 -1.7977 116.9833 -123.6401 119.5988 -121.6202 -2.2436 -121.6206 -2.8396 116.5371 -100.6714 77.3633 21.0966 -160.8687 138.5402 -43.4251 177.9945 -1.9665 -0.0852 179.9537 -178.0474 2.0775 0.042 -179.8331 -0.0101 179.9729 179.9512 -0.0657 0.0951 -179.754 179.9712 0.122 179.9524 0.1533 -0.0307 -179.8297 -179.9942 -0.195 -0.1446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0554127663 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-4.8176,-3.686,-.858;1.9765,.9818,1.993;1.3543,2.86,.0655;.5451,3.2776,-.9224;.2236,4.4498,.8763;2.107,.5281,.6679;3.3216,-.4415,.4452;.9154,-.3336,.1977;2.9684,-1.1346,-.8846;1.4378,-1.0522,-1.0467;2.3356,1.8028,-.1586;-.4337,.3571,.0013;3.3794,-1.4714,1.5797;4.6862,.2417,.3878;-1.5397,-.6394,-.2138;1.1742,3.5684,1.1575;-1.979,-.9588,-1.4954;-2.1386,-1.2865,.8645;-2.982,-1.8943,-1.7045;-3.1445,-2.2222,.6777;-.1432,4.246,-.4116;-3.558,-2.5201,-.6115;.7673,-1.0804,.9875;3.3273,-2.1651,-.8899;3.4661,-.6352,-1.7186;1.1781,-.4844,-1.9441;.9788,-2.0338,-1.1623;2.3293,1.6029,-1.2277;3.3012,2.2386,.0901;-.396,1.023,-.8617;-.6706,.9665,.8785;4.1631,-2.1993,1.3643;3.6297,-1.0118,2.5382;2.455,-2.0368,1.7084;4.8772,.8462,1.2777;5.4742,-.5122,.338;4.8119,.8779,-.4894;1.6611,.2611,2.5502;1.7047,3.4782,2.0895;-1.5365,-.4668,-2.3533;-1.823,-1.0538,1.875;-3.3096,-2.1252,-2.7095;-3.6019,-2.7079,1.5295;-.8988,4.817,-.9243;-.1406,5.1498,1.5127; 0.000000 8.722189 0.000000 9.044037 2.762249 0.000000 8.789417 3.977392 1.343607 0.000000 9.726886 4.043138 2.112679 2.170904 0.000000 8.248427 1.406702 2.523335 3.539589 4.355530 0.000000 8.858470 2.496074 3.861862 4.838508 5.805850 1.569983 0.000000 6.724603 2.465630 3.226318 3.799055 4.880593 1.543838 2.421316 0.000000 8.193379 3.707223 4.411904 5.034061 6.466880 2.432434 1.540702 2.455131 0.000000 6.789875 3.696874 4.068056 4.422639 5.953503 2.425849 2.479434 1.528961 1.541333 0.000000 9.043483 2.330704 1.459723 2.442253 3.540918 1.536306 2.524574 2.590028 3.091303 3.121854 0.000000 6.025263 3.188428 3.076573 3.215683 4.236477 2.632206 3.864841 1.528294 3.818910 2.566489 3.128035 0.000000 8.833886 2.856033 5.015436 6.070180 6.746438 2.539342 1.533335 3.045593 2.520919 3.292904 3.851158 4.513770 0.000000 10.358634 3.235239 4.249850 5.299331 6.153218 2.610153 1.527116 3.819184 2.542496 3.779435 2.874208 5.135765 2.462308 0.000000 4.521201 4.456707 4.549595 4.493473 5.495228 3.929218 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7.183252 8.548212 4.694672 5.438247 8.614879 8.794927 7.289261 9.684025 9.561762 9.082595 7.661841 8.487866 2.472139 4.955261 0.000000 2.871522 6.634272 7.579502 7.878219 7.913850 6.581846 7.291879 5.250807 7.124702 5.891946 7.669129 4.687058 6.951032 8.803955 3.417343 7.618903 3.870508 2.157689 3.405222 1.083112 8.060811 2.153630 4.636610 7.267151 8.031303 6.371959 5.334515 7.961994 8.580387 5.506158 4.790648 7.650029 7.317358 5.941745 9.107609 9.330612 9.317487 6.056668 7.667391 4.955301 2.471417 4.297765 0.000000 9.382927 5.775812 3.168154 2.120210 2.162856 5.523601 6.909177 5.554192 7.026494 6.194872 4.520684 4.566545 8.077417 7.381831 5.517823 3.212087 5.763594 6.569866 6.956458 7.642892 1.077589 7.795120 6.443085 8.082593 6.926254 5.579572 6.954799 4.581531 5.061215 3.739730 4.352114 8.999931 8.252488 8.128934 7.473725 8.425454 6.927322 6.476246 4.226005 5.261997 6.741221 7.392115 8.508838 0.000000 9.798925 4.780730 3.112958 3.168786 1.015415 5.200116 6.722779 5.540778 7.358749 6.687533 4.523647 4.681247 7.564552 7.163296 5.764883 2.100050 6.544135 6.384212 7.723098 7.585126 2.136052 8.168908 6.136913 8.386751 7.521502 6.473528 7.482026 5.145980 4.810443 4.389764 3.916612 8.597066 7.407247 7.629249 6.906183 8.255046 6.994088 5.383857 2.583428 6.435254 6.140151 8.438022 8.213316 2.582054 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-6.2174,-.2338,.0458;2.3467,-.4661,1.687;2.6175,1.6442,-.1955;2.2176,2.4886,-1.1937;2.3827,3.5565,.7134;2.0459,-.7716,.3205;2.4361,-2.2459,-.1065;.5242,-.7371,.0211;1.5894,-2.4599,-1.3912;.3892,-1.4772,-1.3206;2.8998,.2262,-.4803;-.2043,.6153,.0886;2.0038,-3.2393,.9918;3.9351,-2.4584,-.3561;-1.7059,.4375,.0816;2.7268,2.286,.9554;-2.4504,.6305,-1.086;-2.3815,.0344,1.2396;-3.83,.4279,-1.1085;-3.7589,-.173,1.2404;2.0776,3.6489,-.6145;-4.4673,.0258,.0593;.0793,-1.3602,.8042;1.2663,-3.5004,-1.4656;2.1944,-2.2539,-2.278;.4339,-.7583,-2.1441;-.5742,-1.9837,-1.3961;2.7567,.1075,-1.551;3.9509,.0736,-.2447;.0789,1.2391,-.7602;.0903,1.1388,1.0039;2.2121,-4.2575,.653;2.5646,-3.0803,1.9175;.9368,-3.1872,1.2206;4.526,-2.1939,.5268;4.1232,-3.5138,-.5746;4.3079,-1.8854,-1.2082;1.7635,-.9742,2.2642;3.0254,1.8598,1.897;-1.9503,.9435,-1.9963;-1.827,-.1197,2.1598;-4.3957,.5812,-2.0193;-4.2718,-.4811,2.1433;1.7674,4.5584,-1.102;2.3606,4.3059,1.3983; 0.3835101 0.1438570 0.1179026 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= 646 646 646 646 646 MxSgAt= 45 MxSgA2= 45. 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= 630 RedAO= T EigKep= 1.01D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.51D-07 NBFU= 628 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= 645 645 645 645 645 MxSgAt= 45 MxSgA2= 45. 1 6.03271583e+00 3.92147158e+00 1.21789454e+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 45 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 1 -0.011104129 -0.010268940 -0.002183801 -0.001417973 0.004397246 0.012492820 0.008116072 -0.007258973 0.002760618 -0.003326092 -0.004447910 -0.018372441 -0.006036909 0.008923145 0.006687080 0.000993510 -0.001680856 -0.009561682 0.004321072 -0.001518871 0.000640576 -0.003049706 -0.001540926 0.002117157 0.002816922 -0.003138290 -0.004385034 -0.001860695 -0.003002763 -0.004977786 0.006497293 -0.000289298 -0.003532135 -0.001692511 0.004041267 -0.000086713 0.000668106 -0.004305161 0.004506976 0.004357948 0.001956616 -0.000282998 0.000209430 0.002094486 0.000365359 0.007155063 -0.000103109 0.013971261 0.001894306 0.002255202 -0.004198496 0.001348235 0.000796820 0.004525779 -0.000844478 -0.000371131 -0.005195831 -0.001508757 -0.001928513 0.004778772 -0.011196380 0.009358730 -0.005602866 0.005676201 0.005041808 0.001191546 0.000785426 0.001431149 0.000171057 0.000357753 -0.000757877 0.000347984 0.000211051 0.000987936 -0.000395027 -0.000354151 0.000764246 -0.000217096 -0.000885190 -0.000664445 0.000312403 -0.000895478 -0.000576193 0.000507543 -0.000956526 -0.000223867 0.001238037 0.000846262 0.000281599 0.000069497 0.000849775 0.000801085 0.000862728 0.001220703 -0.000837117 -0.000792393 -0.000258030 0.001762909 0.000882978 -0.001434515 0.000083565 -0.000597538 -0.000481596 0.000699898 0.001734174 0.000853852 -0.001578844 -0.000153105 -0.000332090 0.000697046 -0.001124411 -0.000346118 -0.000686330 0.001146132 -0.000002868 -0.001848963 -0.000739108 0.000623887 0.000473053 -0.000672577 0.000639685 0.000433748 0.000992311 -0.000717498 -0.000706534 -0.000632288 -0.000742570 -0.000816194 0.000434375 -0.000196591 0.000171000 -0.000036107 -0.000801704 0.001098553 0.001002273 0.018372441 0.003958737 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.51701048366 -1361.51701227965 -0.000001795989 -1361.51701228933 -0.000000009673 -1361.51701229683 -0.000000007503 -1361.51701229765 -0.000000000818 -1361.51701229770 -0.000000000056 -1361.51701229781 -0.000000000111 -1361.51701229786 -0.000000000048 -1361.51701230 8 1.356329228290e+03 -7.145475373738e+03 2.438424869204e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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) PT103103.300S 2024-10-28T16:31:18.000 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 45 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 H 0.341833 -0.266545 0.193160 -0.082728 -0.192641 0.231845 0.542951 0.128430 -1.055446 -0.125615 -0.802580 -0.415809 -0.499262 -0.604786 0.124936 0.196630 -0.295542 -0.243821 -0.657901 -0.656136 0.035432 0.566858 0.185335 0.166397 0.174217 0.176744 0.172958 0.238306 0.254703 0.193217 0.180962 0.165335 0.161210 0.164886 0.164707 0.163596 0.156097 0.306325 0.233398 0.150055 0.147416 0.174976 0.175365 0.215178 0.415353 1.00000 -101.56178 -19.14638 -14.46252 -14.43933 -14.39893 -10.31344 -10.29335 -10.25377 -10.24436 -10.24212 -10.19556 -10.19422 -10.19331 -10.19273 -10.18855 -10.18789 -10.18526 -10.18013 -10.16859 -10.16711 -10.16148 -10.16112 -9.47634 -7.24075 -7.23128 -7.23096 -1.15721 -1.05181 -0.99971 -0.91493 -0.90102 -0.86434 -0.84976 -0.79728 -0.79323 -0.76693 -0.75674 -0.72071 -0.71080 -0.69597 -0.68938 -0.66174 -0.64570 -0.63197 -0.62870 -0.59881 -0.58804 -0.56112 -0.55069 -0.53871 -0.52029 -0.51550 -0.51172 -0.49926 -0.48910 -0.48254 -0.46953 -0.45702 -0.45068 -0.44062 -0.43836 -0.43396 -0.42624 -0.42091 -0.41729 -0.40562 -0.39690 -0.38642 -0.38409 -0.37868 -0.37381 -0.37180 -0.36326 -0.35860 -0.35195 -0.34691 -0.33794 -0.33261 -0.32865 -0.32535 -0.31877 -0.31646 -0.28726 -0.27442 -0.25199 -0.06183 -0.03697 -0.03268 -0.02885 -0.01085 -0.00028 0.00244 0.00383 0.00689 0.01925 0.02150 0.02561 0.02640 0.03095 0.03139 0.04235 0.04483 0.04666 0.04682 0.05075 0.05684 0.05949 0.06385 0.06694 0.06774 0.07101 0.07558 0.08235 0.08602 0.08703 0.09160 0.09294 0.09817 0.10273 0.10501 0.10853 0.11103 0.11412 0.11563 0.11640 0.12186 0.12441 0.12869 0.13032 0.13392 0.13552 0.13895 0.14026 0.14093 0.14765 0.15071 0.15441 0.15634 0.15854 0.16061 0.16427 0.16536 0.17043 0.17119 0.17579 0.17865 0.18099 0.18171 0.18425 0.18754 0.18968 0.19264 0.19690 0.19874 0.19903 0.20256 0.20689 0.20821 0.21011 0.21329 0.21515 0.21621 0.22234 0.22345 0.22423 0.22636 0.22733 0.23059 0.23432 0.23673 0.23993 0.24309 0.24672 0.25089 0.25470 0.25546 0.25865 0.26069 0.26602 0.26899 0.27247 0.27325 0.27582 0.27826 0.28219 0.28445 0.28771 0.29136 0.29302 0.29760 0.29998 0.30323 0.30774 0.30858 0.31487 0.31850 0.32130 0.32301 0.32954 0.33154 0.33453 0.34409 0.34594 0.35011 0.35220 0.36071 0.36427 0.36731 0.37165 0.37970 0.38587 0.38756 0.39573 0.39945 0.40715 0.40825 0.41070 0.42330 0.43254 0.43945 0.44907 0.45416 0.45731 0.46287 0.46947 0.48643 0.49146 0.49650 0.50405 0.51183 0.52145 0.52513 0.53539 0.53951 0.54314 0.54430 0.54943 0.55774 0.56720 0.57093 0.57537 0.57694 0.58244 0.58741 0.59263 0.60118 0.60801 0.61192 0.61784 0.62529 0.63012 0.63721 0.63993 0.64264 0.65364 0.65640 0.66127 0.66563 0.66780 0.67150 0.67760 0.68371 0.68740 0.69096 0.69520 0.69752 0.70369 0.70653 0.70813 0.71163 0.71896 0.71983 0.72156 0.73381 0.73738 0.74154 0.74798 0.75100 0.75733 0.75992 0.76688 0.77457 0.77907 0.78469 0.79038 0.79124 0.80149 0.80654 0.81160 0.81724 0.81832 0.83257 0.83807 0.84808 0.85293 0.85757 0.85947 0.86223 0.86524 0.86841 0.87097 0.88479 0.88917 0.90132 0.90948 0.91222 0.91758 0.93629 0.94491 0.94725 0.95219 0.96059 0.96589 0.97134 0.98596 0.99513 1.00666 1.01650 1.01983 1.02727 1.03975 1.04319 1.05596 1.07165 1.07916 1.08384 1.09293 1.10126 1.11218 1.11630 1.13112 1.14359 1.14926 1.15983 1.17267 1.17968 1.19385 1.21153 1.21522 1.22458 1.24672 1.25970 1.26555 1.26896 1.27973 1.28539 1.29464 1.30968 1.31226 1.34156 1.34640 1.35407 1.37328 1.38671 1.40073 1.41631 1.43350 1.45322 1.46356 1.47128 1.48545 1.49317 1.50413 1.50939 1.51107 1.51522 1.52690 1.53250 1.53851 1.54604 1.55333 1.56018 1.56334 1.57317 1.57916 1.58711 1.58915 1.59689 1.60756 1.61180 1.61511 1.62040 1.62267 1.63439 1.64333 1.64537 1.65218 1.65795 1.66610 1.67419 1.68479 1.68749 1.69096 1.69745 1.70415 1.71532 1.71638 1.72301 1.72789 1.73541 1.74774 1.76094 1.76796 1.77394 1.77488 1.78728 1.79458 1.80498 1.80874 1.81720 1.82190 1.83355 1.83500 1.84832 1.85014 1.87010 1.88384 1.89409 1.89875 1.90242 1.90786 1.92871 1.93535 1.94340 1.94741 1.95899 1.96457 1.96723 1.98527 1.98958 1.99384 2.00524 2.01676 2.03175 2.04468 2.04949 2.05828 2.07422 2.07928 2.11225 2.11609 2.11898 2.13829 2.15138 2.16110 2.16463 2.16802 2.18482 2.19571 2.21392 2.21442 2.21940 2.23842 2.24673 2.25712 2.26642 2.27277 2.27974 2.28130 2.30066 2.30669 2.32261 2.32842 2.35676 2.36006 2.36304 2.37834 2.40603 2.41474 2.42200 2.42956 2.44859 2.45410 2.46456 2.47392 2.48679 2.49421 2.50312 2.50750 2.51917 2.52741 2.53816 2.54459 2.55000 2.55817 2.56395 2.57822 2.59044 2.60063 2.61943 2.62237 2.62910 2.64095 2.64548 2.65633 2.65917 2.67374 2.67599 2.69012 2.69188 2.69728 2.70879 2.72115 2.72674 2.73788 2.74742 2.75728 2.76488 2.76806 2.77816 2.78038 2.79949 2.81735 2.82290 2.82683 2.83038 2.84057 2.85408 2.86139 2.86733 2.88455 2.88801 2.89105 2.90289 2.92009 2.92522 2.93056 2.93667 2.94769 2.96390 2.96585 2.97898 3.01384 3.01824 3.03170 3.05343 3.07853 3.08912 3.11276 3.12024 3.13925 3.14202 3.15108 3.16002 3.16576 3.18840 3.22241 3.23940 3.25572 3.29140 3.31170 3.33789 3.36171 3.38004 3.41754 3.44527 3.45925 3.46730 3.49636 3.54137 3.54920 3.60201 3.64042 3.65259 3.66959 3.68662 3.70163 3.79604 3.79948 3.80769 3.81609 3.82555 3.83364 3.83963 3.85517 3.86151 3.89419 3.90070 3.95756 3.98684 3.99685 4.04508 4.11698 4.14046 4.14722 4.15081 4.16160 4.18910 4.30221 4.33047 4.35810 4.41964 4.42432 4.54239 4.74492 4.83338 4.88550 5.00849 5.19238 5.44341 5.46776 5.67579 9.77016 23.56497 23.74471 23.81342 23.85587 23.89495 23.90184 23.90730 23.92337 23.94704 23.95232 23.95538 23.98737 24.00443 24.01180 24.06550 24.08935 24.16996 25.82763 26.11444 26.59342 35.44886 35.49619 35.62407 49.96873 215.76148 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 45 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 H 0.335457 -0.256784 0.190921 -0.119521 -0.188331 0.288097 0.539150 0.061431 -1.007616 -0.184866 -0.767615 -0.456367 -0.489129 -0.612246 0.311929 0.174336 -0.331349 -0.380707 -0.876893 -0.663613 0.037683 0.833229 0.183255 0.170674 0.175516 0.176784 0.173855 0.230315 0.256457 0.177700 0.192680 0.166241 0.162390 0.165680 0.164497 0.164209 0.159352 0.302662 0.243119 0.153581 0.152438 0.178793 0.178898 0.218866 0.414843 1.00000 5.38298462e+00 4.02685382e+00 1.36227487e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.6822 10.2352 3.4626 17.4342 -129.3989 -83.0805 -123.8222 24.8468 7.2810 7.5236 -17.2984 29.0200 -11.7217 24.8468 7.2810 7.5236 220.6032 227.9967 32.9172 138.3489 67.4410 14.1905 4.2035 21.4104 36.4295 39.5806 -8733.0583 -1851.9824 -833.5933 203.1752 73.2924 504.1818 117.4524 62.0155 20.0004 -1634.0235 -1421.6340 -551.7006 66.0257 110.3287 58.7119 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.5170123 3.838E-9 7.829E-6 -19.3474704,27.8790404,-8.53157,-10.2421793,-0.4257388,6.16561 C01 [X(C17H23Cl1N3O1)] 1.9503571 6.3481715 1.7160112 -0.000009438 -0.000000847 0.000001998 -0.000006183 0.000003320 0.000012318 0.000010199 0.000014529 -0.000006860 0.000001423 -0.000012722 0.000005511 0.000002192 -0.000008741 0.000003140 -0.000011086 -0.000015547 -0.000029335 -0.000011323 -0.000006725 0.000011645 0.000023296 0.000016587 -0.000002915 -0.000000194 0.000006005 0.000011957 -0.000009202 -0.000007772 0.000001710 -0.000031001 -0.000007884 0.000001837 0.000008518 0.000000687 0.000001182 -0.000005626 0.000016542 -0.000010823 -0.000008070 -0.000010837 -0.000001747 -0.000006820 -0.000001278 -0.000001627 -0.000001679 0.000001079 -0.000001563 0.000003198 0.000003161 0.000002837 0.000008210 0.000014202 0.000004360 -0.000012486 -0.000008938 -0.000002456 -0.000014716 -0.000007608 -0.000001578 0.000017440 -0.000009955 0.000004462 0.000009648 0.000015990 0.000007941 -0.000004146 -0.000005796 0.000002816 0.000000698 -0.000004170 -0.000003140 0.000001966 -0.000005507 -0.000004335 0.000000475 -0.000000701 -0.000000918 -0.000004935 0.000001740 -0.000001233 0.000013025 0.000012180 -0.000004931 0.000004593 -0.000003269 -0.000004473 -0.000002473 0.000003935 0.000001762 0.000003303 0.000004241 0.000002741 0.000001070 -0.000006483 0.000002759 0.000002597 -0.000005792 0.000002641 -0.000000857 -0.000003459 0.000002355 0.000004635 -0.000000411 -0.000003301 0.000000093 -0.000005610 -0.000006028 0.000007393 -0.000002495 -0.000001634 0.000005100 -0.000000183 -0.000000153 0.000004333 0.000004050 -0.000000885 -0.000000365 0.000002500 0.000001050 -0.000002115 0.000001987 0.000002260 -0.000001147 0.000007811 0.000002791 -0.000001035 0.000006821 0.000002296 0.000006668 0.000001234 -0.000002177 0.000004822 0.000004128 -0.000002262 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-4.8461,-3.6537,-.7582;2.014,.9477,2.0448;1.3739,2.8517,.0359;.7423,3.3293,-1.0787;-.0232,4.3022,.7302;2.1591,.5292,.6828;3.3626,-.4725,.4459;.9452,-.294,.1777;2.9978,-1.1212,-.9176;1.4621,-.9798,-1.0985;2.4351,1.8359,-.0804;-.409,.418,.0248;3.3804,-1.54,1.5596;4.7457,.1917,.4222;-1.5366,-.5704,-.1702;.9213,3.442,1.1291;-2.0621,-.8251,-1.4405;-2.0538,-1.2854,.9166;-3.0737,-1.7657,-1.6321;-3.0648,-2.2289,.7489;-.1079,4.2108,-.6296;-3.5618,-2.4583,-.5305;.799,-1.0611,.9455;3.3214,-2.164,-.9421;3.5223,-.6097,-1.7288;1.2348,-.3574,-1.9692;.9672,-1.9388,-1.2587;2.5577,1.6598,-1.1457;3.3401,2.2978,.3084;-.3848,1.0953,-.8299;-.6065,1.0147,.9212;4.1688,-2.2661,1.3443;3.6004,-1.0962,2.535;2.4426,-2.0951,1.6358;4.9388,.7399,1.35;5.5186,-.5766,.3263;4.8718,.8772,-.4191;1.7247,.1988,2.5805;1.2481,3.2541,2.1367;-1.6787,-.2836,-2.2988;-1.665,-1.1045,1.9137;-3.4727,-1.9536,-2.6213;-3.4602,-2.7734,1.5976;-.7852,4.7915,-1.2339;-.567,4.909,1.3362; Gaussian 16 GINC-DEPAZ22 APULGAR Optimization metconazole_trans CONF14 octanol EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-4.8461,-3.6538,-.7582;2.014,.9477,2.0448;1.3739,2.8517,.0359;.7423,3.3293,-1.0787;-.0232,4.3022,.7302;2.1591,.5292,.6828;3.3626,-.4725,.4459;.9452,-.294,.1777;2.9978,-1.1212,-.9176;1.4621,-.9798,-1.0985;2.4351,1.8359,-.0804;-.409,.418,.0248;3.3804,-1.54,1.5596;4.7457,.1917,.4222;-1.5366,-.5704,-.1702;.9213,3.442,1.1291;-2.0621,-.8251,-1.4405;-2.0538,-1.2854,.9166;-3.0737,-1.7657,-1.6321;-3.0648,-2.2289,.7489;-.1079,4.2108,-.6296;-3.5618,-2.4583,-.5305;.799,-1.0611,.9455;3.3214,-2.164,-.9421;3.5223,-.6097,-1.7288;1.2348,-.3574,-1.9692;.9672,-1.9388,-1.2587;2.5577,1.6598,-1.1457;3.3401,2.2978,.3084;-.3848,1.0953,-.8299;-.6065,1.0147,.9212;4.1688,-2.2661,1.3443;3.6004,-1.0962,2.535;2.4426,-2.0951,1.6358;4.9388,.7399,1.35;5.5186,-.5766,.3263;4.8718,.8772,-.4191;1.7247,.1988,2.5805;1.2481,3.2541,2.1367;-1.6787,-.2836,-2.2988;-1.665,-1.1045,1.9137;-3.4727,-1.9536,-2.6213;-3.4602,-2.7734,1.5976;-.7852,4.7915,-1.2339;-.567,4.909,1.3362; Optimization metconazole_trans CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 R47 1 2 2 3 3 3 4 5 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 45 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 1.7693 1.4321 0.9651 1.3673 1.4736 1.3223 1.3044 1.3384 1.3655 1.0154 1.5837 1.5513 1.5382 1.5534 1.5428 1.5344 1.5382 1.5376 1.0952 1.5528 1.0921 1.0931 1.0941 1.091 1.0867 1.0879 1.5121 1.0908 1.0948 1.0931 1.0939 1.0925 1.0949 1.094 1.0925 1.3981 1.3999 1.0758 1.3946 1.0848 1.393 1.0854 1.3898 1.083 1.3915 1.0831 1.0776 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A85 A86 6 4 4 11 3 16 16 21 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 5 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 45 45 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 20 109.3557 120.6073 111.094 128.2782 104.8647 107.3073 125.7438 126.9483 113.8357 112.6723 103.9935 102.14 109.0716 115.4411 102.531 109.7827 114.4219 110.3261 112.2637 107.4771 104.1103 118.4145 104.348 114.8299 108.313 106.0548 107.2489 110.4144 110.0753 112.1752 110.2125 106.7372 106.0392 109.6786 111.1794 110.4882 112.6817 106.7987 114.658 105.6841 106.1522 111.6535 109.4233 108.9862 111.5244 110.2343 109.2609 108.7476 109.1037 107.8906 109.0105 111.4208 113.0818 107.4575 107.1806 108.4549 111.2627 109.519 112.8049 107.5348 108.5438 106.9526 121.0963 120.6152 118.2603 106.3852 126.33 127.2826 121.3507 119.6784 118.9709 121.3717 119.712 118.9162 118.8175 120.6451 120.5375 118.7891 120.7345 120.4763 110.3452 125.5057 124.149 119.3144 119.2748 121.4105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D133 D134 D135 D136 38 38 38 11 16 4 4 4 16 16 16 4 4 11 11 3 3 21 21 45 45 16 16 45 45 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 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 16 16 21 21 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 3 39 4 44 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 -68.6689 47.0351 172.7606 -179.0305 -0.5486 -121.2654 2.1439 117.8104 60.539 -176.0517 -60.3852 0.6406 -179.8726 178.976 -1.5371 0.2352 -179.8239 -0.4726 -179.953 179.7893 0.3089 0.1435 -179.7983 179.8775 -0.0643 161.1969 43.9323 -76.9881 39.4561 -77.8085 161.271 -83.1798 159.5557 38.6352 -163.7941 67.2813 -50.2964 -41.2575 -170.1821 72.2403 76.9356 -51.9889 -169.5666 -59.2892 -179.441 59.818 178.92 58.7682 -61.9728 64.6602 -55.4917 -176.2326 -23.3206 -145.8177 96.5899 93.5558 -28.9413 -146.5336 -146.5951 90.9077 -26.6846 175.8973 -65.6773 56.7906 63.618 -177.9566 -55.4887 -59.0803 59.3452 -178.187 57.2236 175.9709 -65.04 173.5432 -67.7094 51.2797 -64.9627 53.7847 172.7738 26.9457 -92.3682 149.7442 158.0124 38.6985 -79.1892 -83.6854 157.0007 39.1131 -167.1884 71.9079 -46.4919 69.0495 -51.8542 -170.254 -50.5161 -171.4198 70.1804 -1.7977 116.9833 -123.6401 119.5988 -121.6202 -2.2436 -121.6206 -2.8396 116.5371 -100.6714 77.3633 21.0966 -160.8687 138.5402 -43.4251 177.9945 -1.9665 -0.0852 179.9537 -178.0474 2.0775 0.042 -179.8331 -0.0101 179.9729 179.9512 -0.0657 0.0951 -179.754 179.9712 0.122 179.9524 0.1533 -0.0307 -179.8297 -179.9942 -0.195 -0.1446 179.6545 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00191 0.00305 0.00343 0.00416 0.00449 0.00643 0.00768 0.00844 0.01131 0.01316 0.01636 0.01708 0.01725 0.01758 0.01916 0.02036 0.02213 0.02228 0.02537 0.02580 0.02663 0.02877 0.02902 0.03598 0.03861 0.04137 0.04204 0.04219 0.04252 0.04465 0.04490 0.04566 0.04619 0.04654 0.04703 0.04851 0.05073 0.05252 0.05647 0.05730 0.06045 0.06148 0.06336 0.06615 0.06997 0.07623 0.07949 0.08551 0.08683 0.09273 0.09938 0.09969 0.10758 0.11134 0.11262 0.11564 0.11790 0.11836 0.11969 0.12244 0.12590 0.12952 0.13636 0.14612 0.14887 0.15148 0.15504 0.16008 0.17290 0.17711 0.18069 0.18629 0.19183 0.19290 0.19877 0.20337 0.20724 0.22392 0.22893 0.23086 0.23557 0.24568 0.24989 0.26136 0.26552 0.26724 0.26932 0.27504 0.28081 0.29306 0.30364 0.31178 0.31343 0.32557 0.32729 0.32866 0.32984 0.33070 0.33151 0.33241 0.33555 0.33589 0.33841 0.33930 0.34119 0.34310 0.34859 0.35308 0.35507 0.35590 0.35616 0.35957 0.36057 0.36131 0.37688 0.38353 0.41190 0.41804 0.43293 0.45686 0.46168 0.46270 0.46499 0.50235 0.50710 0.52107 0.52163 0.62617 Angle between quadratic step and forces= 79.62 degrees. 1 2 0.00079072 0.00000049 0.00000027 0.00000003 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 R47 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 A85 A86 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 D133 D134 D135 D136 3.34352 2.70637 1.82387 2.58373 2.78467 2.49872 2.46492 2.52923 2.58050 1.91886 2.99277 2.93152 2.90682 2.93552 2.91539 2.89968 2.90684 2.90557 2.06965 2.93431 2.06375 2.06560 2.06761 2.06175 2.05358 2.05591 2.85750 2.06131 2.06886 2.06573 2.06726 2.06447 2.06905 2.06736 2.06445 2.64208 2.64551 2.03293 2.63535 2.05006 2.63234 2.05115 2.62633 2.04666 2.62952 2.04678 2.03635 1.90862 2.10499 1.93896 2.23888 1.83023 1.87287 2.19464 2.21567 1.98681 1.96650 1.81503 1.78268 1.90366 2.01483 1.78950 1.91607 1.99704 1.92555 1.95937 1.87583 1.81707 2.06672 1.82122 2.00416 1.89042 1.85101 1.87185 1.92710 1.92118 1.95783 1.92357 1.86292 1.85073 1.91425 1.94045 1.92838 1.96667 1.86399 2.00116 1.84454 1.85271 1.94872 1.90980 1.90217 1.94647 1.92395 1.90696 1.89800 1.90422 1.88305 1.90259 1.94466 1.97365 1.87549 1.87065 1.89289 1.94190 1.91147 1.96882 1.87684 1.89445 1.86668 2.11353 2.10513 2.06403 1.85677 2.20487 2.22150 2.11797 2.08878 2.07643 2.11834 2.08937 2.07548 2.07376 2.10565 2.10378 2.07326 2.10721 2.10271 1.92589 2.19049 2.16681 2.08243 2.08174 2.11901 -1.19850 0.82092 3.01524 -3.12467 -0.00958 -2.11648 0.03742 2.05618 1.05660 -3.07268 -1.05392 0.01118 -3.13937 3.12372 -0.02683 0.00411 -3.13852 -0.00825 -3.14077 3.13792 0.00539 0.00250 -3.13807 3.13946 -0.00112 2.81342 0.76676 -1.34370 0.68864 -1.35801 2.81471 -1.45176 2.78477 0.67431 -2.85875 1.17428 -0.87784 -0.72008 -2.97024 1.26083 1.34278 -0.90738 -2.95950 -1.03479 -3.13184 1.04402 3.12274 1.02570 -1.08163 1.12853 -0.96851 -3.07584 -0.40702 -2.54500 1.68581 1.63286 -0.50512 -2.55749 -2.55857 1.58664 -0.46573 3.06999 -1.14628 0.99118 1.11034 -3.10593 -0.96846 -1.03115 1.03577 -3.10995 0.99874 3.07127 -1.13516 3.02890 -1.18175 0.89500 -1.13381 0.93872 3.01547 0.47029 -1.61213 2.61353 2.75784 0.67542 -1.38211 -1.46059 2.74018 0.68265 -2.91799 1.25503 -0.81144 1.20514 -0.90503 -2.97149 -0.88167 -2.99184 1.22488 -0.03138 2.04174 -2.15793 2.08739 -2.12267 -0.03916 -2.12268 -0.04956 2.03396 -1.75705 1.35024 0.36821 -2.80769 2.41798 -0.75791 3.10659 -0.03432 -0.00149 3.14078 -3.10751 0.03626 0.00073 -3.13868 -0.00018 3.14112 3.14074 -0.00115 0.00166 -3.13730 3.14109 0.00213 3.14076 0.00268 -0.00054 -3.13862 -3.14149 -0.00340 -0.00252 3.13556 0.00001 0.00001 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00255 3.13555 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.004058 0.000791 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.019596e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1989.2653313579 45 45 45 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 -0.0557909503 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.723048 0.000000 9.035484 2.840826 0.000000 8.949653 4.128580 1.367252 0.000000 9.421942 4.138948 2.130300 2.191954 0.000000 8.285359 1.432148 2.535532 3.598752 4.358947 0.000000 8.885594 2.528304 3.895330 4.862602 5.860314 1.583705 0.000000 6.760398 2.484010 3.177915 3.840314 4.729507 1.551295 2.438846 0.000000 8.244138 3.744866 4.396609 4.992075 6.423061 2.447193 1.553412 2.469235 0.000000 6.859987 3.728289 3.996846 4.368867 5.783600 2.436424 2.500931 1.538233 1.552767 0.000000 9.143929 2.341490 1.473586 2.468293 3.575373 1.538222 2.542878 2.612051 3.124430 3.148210 0.000000 6.072919 3.198722 3.016894 3.319471 3.966551 2.653413 3.898162 1.537562 3.855321 2.591642 3.179664 0.000000 8.804311 2.879510 5.063095 6.134409 6.812102 2.557751 1.542758 3.064757 2.541284 3.325552 3.870422 4.533125 0.000000 10.401102 3.265955 4.312007 5.303234 6.303466 2.621469 1.534442 3.839183 2.563935 3.803497 2.880053 5.174901 2.481233 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-6.2174,-.2338,.0458;2.3467,-.4661,1.687;2.6175,1.6442,-.1955;2.2176,2.4886,-1.1937;2.3827,3.5565,.7134;2.0459,-.7716,.3205;2.4361,-2.2459,-.1065;.5242,-.7371,.0211;1.5894,-2.4599,-1.3912;.3892,-1.4772,-1.3206;2.8998,.2262,-.4803;-.2043,.6153,.0886;2.0038,-3.2393,.9918;3.9351,-2.4584,-.3561;-1.7059,.4375,.0816;2.7268,2.286,.9554;-2.4504,.6305,-1.086;-2.3815,.0344,1.2396;-3.83,.4279,-1.1085;-3.7589,-.173,1.2404;2.0776,3.6489,-.6145;-4.4673,.0258,.0593;.0793,-1.3602,.8042;1.2663,-3.5004,-1.4656;2.1944,-2.2539,-2.278;.4339,-.7583,-2.1441;-.5742,-1.9837,-1.3961;2.7567,.1075,-1.551;3.9509,.0736,-.2447;.0789,1.2391,-.7602;.0903,1.1388,1.0039;2.2121,-4.2575,.653;2.5646,-3.0803,1.9175;.9368,-3.1872,1.2206;4.526,-2.1939,.5268;4.1232,-3.5138,-.5746;4.3079,-1.8854,-1.2082;1.7635,-.9742,2.2642;3.0254,1.8598,1.897;-1.9503,.9435,-1.9963;-1.827,-.1197,2.1598;-4.3957,.5812,-2.0193;-4.2718,-.4811,2.1433;1.7674,4.5584,-1.102;2.3606,4.3059,1.3983; 0.3835101 0.1438570 0.1179026 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= 630 RedAO= T EigKep= 1.01D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.51D-07 NBFU= 628 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= 645 645 645 645 645 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51701229774 -1361.51701230 1 1.356329227957e+03 -7.145475374968e+03 2.438424870767e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13922 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.18D+02 7.16D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.87D+01 1.23D+00. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 2.94D-01 4.38D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 9.14D-04 3.71D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 2.37D-06 2.24D-04. 111 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 4.93D-09 9.73D-06. 37 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 7.38D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 7.36D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 826 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.699 -0.744 277.564 7.785 -10.245 291.787 351.298 4.579 297.171 9.874 -11.986 345.364 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103538.100S 2024-10-28T20:07:48.000 -101.56178 -19.14638 -14.46252 -14.43933 -14.39893 -10.31344 -10.29335 -10.25377 -10.24436 -10.24212 -10.19556 -10.19422 -10.19331 -10.19273 -10.18855 -10.18789 -10.18526 -10.18013 -10.16859 -10.16711 -10.16148 -10.16112 -9.47634 -7.24075 -7.23128 -7.23096 -1.15721 -1.05181 -0.99971 -0.91493 -0.90102 -0.86434 -0.84976 -0.79728 -0.79323 -0.76693 -0.75674 -0.72071 -0.71080 -0.69597 -0.68938 -0.66174 -0.64570 -0.63197 -0.62870 -0.59881 -0.58804 -0.56112 -0.55069 -0.53871 -0.52029 -0.51550 -0.51172 -0.49926 -0.48910 -0.48254 -0.46953 -0.45702 -0.45068 -0.44062 -0.43836 -0.43396 -0.42624 -0.42091 -0.41729 -0.40562 -0.39690 -0.38642 -0.38409 -0.37868 -0.37381 -0.37180 -0.36326 -0.35860 -0.35195 -0.34691 -0.33794 -0.33261 -0.32865 -0.32535 -0.31877 -0.31646 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2.27277 2.27974 2.28130 2.30066 2.30669 2.32261 2.32842 2.35676 2.36006 2.36304 2.37834 2.40603 2.41474 2.42200 2.42956 2.44859 2.45410 2.46456 2.47392 2.48679 2.49421 2.50312 2.50750 2.51917 2.52741 2.53816 2.54459 2.55000 2.55817 2.56395 2.57822 2.59044 2.60063 2.61943 2.62237 2.62910 2.64095 2.64548 2.65633 2.65917 2.67374 2.67599 2.69012 2.69188 2.69728 2.70879 2.72115 2.72674 2.73788 2.74742 2.75728 2.76488 2.76806 2.77816 2.78038 2.79949 2.81735 2.82290 2.82683 2.83038 2.84057 2.85408 2.86139 2.86733 2.88455 2.88801 2.89105 2.90289 2.92009 2.92522 2.93056 2.93667 2.94769 2.96390 2.96585 2.97898 3.01384 3.01824 3.03170 3.05343 3.07853 3.08912 3.11276 3.12024 3.13925 3.14202 3.15108 3.16002 3.16576 3.18840 3.22241 3.23940 3.25572 3.29140 3.31170 3.33789 3.36171 3.38004 3.41754 3.44527 3.45925 3.46730 3.49636 3.54137 3.54920 3.60201 3.64042 3.65259 3.66959 3.68662 3.70163 3.79604 3.79948 3.80769 3.81609 3.82555 3.83364 3.83963 3.85517 3.86151 3.89419 3.90070 3.95756 3.98684 3.99685 4.04508 4.11698 4.14046 4.14722 4.15081 4.16160 4.18910 4.30221 4.33047 4.35810 4.41964 4.42432 4.54239 4.74492 4.83338 4.88550 5.00849 5.19238 5.44341 5.46776 5.67579 9.77016 23.56497 23.74471 23.81342 23.85587 23.89495 23.90184 23.90730 23.92337 23.94704 23.95232 23.95538 23.98737 24.00443 24.01180 24.06550 24.08935 24.16996 25.82763 26.11444 26.59342 35.44886 35.49619 35.62407 49.96873 215.76148 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 45 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 H 0.335457 -0.256784 0.190922 -0.119521 -0.188331 0.288097 0.539150 0.061431 -1.007616 -0.184866 -0.767614 -0.456367 -0.489129 -0.612246 0.311929 0.174336 -0.331349 -0.380707 -0.876893 -0.663613 0.037683 0.833228 0.183255 0.170674 0.175516 0.176784 0.173855 0.230315 0.256457 0.177700 0.192680 0.166241 0.162390 0.165680 0.164497 0.164209 0.159352 0.302662 0.243119 0.153581 0.152438 0.178793 0.178898 0.218866 0.414843 1.00000 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 0.335457 0.045879 0.190922 -0.119521 0.226511 0.288097 0.539150 0.244686 -0.661426 0.165773 -0.280842 -0.085987 0.005182 -0.124188 0.311929 0.417454 -0.177769 -0.228269 -0.698100 -0.484714 0.256549 0.833228 1.00000 5.38298522e+00 4.02685363e+00 1.36227440e+00 3.35698768e+02 -7.43877820e-01 2.77564234e+02 7.78498712e+00 -1.02446312e+01 2.91787294e+02 -11.1706 -0.0018 -0.0017 -0.0012 5.3681 11.0245 28.5983 36.8123 40.9398 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4386 36.3902 40.7777 53.1520 66.0276 71.4541 94.9800 127.5001 142.4205 159.5560 203.9916 217.5213 259.0414 269.3675 282.6134 299.2060 307.7665 330.8273 349.1867 353.8502 369.5011 391.2287 405.6188 409.7635 419.3876 424.1388 448.3024 499.9488 530.7456 566.5771 579.5300 610.1032 615.3768 645.5825 661.0238 671.9993 682.3086 724.1770 739.1809 768.3292 806.6489 820.7822 835.9514 849.9920 867.1068 871.2617 883.6175 894.4146 904.4349 940.8699 958.0853 965.8233 974.5875 979.9732 984.6638 996.6920 1006.9748 1016.9987 1025.9187 1027.3604 1064.5733 1093.3443 1094.9000 1102.5716 1119.0742 1127.5290 1134.5714 1139.7721 1152.1561 1198.6968 1206.9585 1217.5612 1222.0290 1229.6753 1237.6231 1244.5030 1252.9899 1282.5673 1306.6218 1313.3023 1322.4245 1337.1405 1344.3063 1353.0904 1361.4524 1390.8266 1401.1159 1407.0059 1415.7285 1423.7376 1437.0205 1450.5018 1454.8909 1477.0168 1482.0309 1487.6078 1496.2032 1500.7953 1507.5083 1509.4107 1515.4569 1518.0386 1577.5735 1582.0305 1612.9361 1629.3625 3020.3976 3024.5994 3029.3808 3033.8020 3036.6928 3045.7322 3073.6162 3079.8813 3089.9972 3093.1918 3095.5680 3097.6588 3101.5062 3117.2497 3163.0181 3170.9532 3177.9924 3197.0421 3199.4728 3283.6941 3312.4263 3589.5761 3805.6350 4.1145 5.6453 4.0565 4.5817 2.6578 3.3023 4.2533 5.5784 3.6137 7.0696 4.6009 3.7050 1.2777 1.7300 3.9183 3.5598 4.5962 3.0447 1.4245 2.5990 1.6356 1.7197 4.4326 2.8362 2.9057 2.9697 2.4580 2.9095 2.9590 3.4006 3.1846 3.6938 2.3840 6.8152 4.9846 2.3428 1.8178 3.7542 4.9579 2.1987 1.6963 2.7946 1.2505 2.2539 2.2131 1.4142 2.5114 1.5260 1.8160 2.1759 1.7438 1.3701 3.5238 2.3757 1.3645 2.2533 3.2413 1.6332 2.1906 3.6051 2.5723 2.9444 2.0231 2.1336 1.8850 1.5173 1.5396 2.5580 1.6227 2.1512 1.1237 1.7593 2.3894 3.0346 2.2656 1.5635 1.6408 1.3553 1.4540 1.7890 1.7410 1.4747 1.8118 1.7392 1.6516 1.2702 1.4088 1.2870 1.4356 1.2711 2.3506 2.3224 1.5674 1.1873 1.0779 1.0549 1.0676 1.0760 1.0567 1.1048 1.0610 2.2353 3.4741 4.3942 6.3728 5.7564 1.0382 1.0587 1.0577 1.0631 1.0682 1.0632 1.1019 1.1019 1.1014 1.1009 1.1004 1.0999 1.0999 1.0604 1.0899 1.0899 1.1072 1.0941 1.0945 1.1045 1.1062 1.0859 1.0664 0.0020 0.0044 0.0040 0.0076 0.0068 0.0099 0.0226 0.0534 0.0432 0.1060 0.1128 0.1033 0.0505 0.0740 0.1844 0.1878 0.2565 0.1963 0.1023 0.1917 0.1316 0.1551 0.4297 0.2806 0.3011 0.3148 0.2911 0.4285 0.4911 0.6432 0.6302 0.8101 0.5319 1.6735 1.2833 0.6233 0.4986 1.1600 1.5961 0.7647 0.6503 1.1093 0.5149 0.9594 0.9804 0.6325 1.1553 0.7193 0.8752 1.1349 0.9431 0.7530 1.9720 1.3442 0.7795 1.3189 1.9365 0.9952 1.3584 2.2419 1.7176 2.0738 1.4289 1.5282 1.3909 1.1366 1.1677 1.9579 1.2692 1.8212 0.9644 1.5367 2.1024 2.7035 2.0446 1.4267 1.5177 1.3136 1.4625 1.8180 1.7939 1.5535 1.9292 1.8761 1.8037 1.4477 1.6295 1.5012 1.6953 1.5181 2.8599 2.8789 1.9548 1.5261 1.3950 1.3754 1.4081 1.4279 1.4148 1.4830 1.4357 3.0349 5.0941 6.4798 9.7682 9.0041 5.5803 5.7063 5.7189 5.7649 5.8036 5.8109 6.1330 6.1584 6.1959 6.2060 6.2129 6.2182 6.2339 6.0709 6.4246 6.4570 6.5884 6.5886 6.6013 7.0170 7.1509 8.2440 9.0995 0.9975 0.9509 5.1231 9.7609 0.2881 0.2860 12.9599 3.7489 8.7421 2.5373 1.7253 6.2342 2.3555 6.9726 2.3627 11.0649 10.1513 50.0080 23.6597 34.1234 74.3234 35.0738 9.2604 6.4921 0.5814 9.8459 5.3483 24.6361 3.7928 9.8386 23.1810 19.2276 124.7135 0.1741 54.0698 14.8692 24.4640 9.9845 27.8289 18.5112 2.0839 39.8366 0.1646 33.7744 21.3775 1.3167 14.4467 24.7667 15.3927 0.5436 5.3276 0.4458 7.5310 8.4751 0.1352 0.8056 8.3136 3.7773 11.6306 47.7086 39.5658 58.0351 80.5198 20.5272 20.1335 54.2319 20.9294 8.7506 1.9841 9.1263 0.1960 3.1545 16.0433 3.9869 4.3616 3.6197 20.5926 6.1826 39.1971 0.3659 2.2604 5.0868 9.0301 10.7611 17.3499 9.8971 26.9001 7.1851 11.9579 14.1558 5.6500 53.0701 44.9904 14.8252 1.5374 4.6294 5.2559 9.5420 9.3915 10.1113 17.6196 108.4157 29.9396 76.3570 1.0111 3.1776 31.0475 17.8859 16.0917 43.8303 76.4187 56.3929 10.8044 22.0960 43.8876 41.7044 62.2897 52.0937 61.0270 3.8643 12.8451 10.6349 1.1304 2.3299 1.3642 33.1956 60.3094 358.8330 85.5035 0.01 -0.08 0.04 -0.05 -0.01 -0.01 0.03 0.00 0.03 0.03 0.02 0.04 0.07 -0.00 0.06 -0.03 0.01 -0.02 -0.04 0.01 -0.02 -0.02 0.03 -0.05 -0.00 0.04 -0.05 -0.01 0.03 -0.05 0.00 0.00 0.01 -0.00 0.04 -0.06 -0.09 -0.00 -0.05 -0.03 -0.01 0.02 -0.00 0.04 -0.04 0.05 -0.01 0.04 0.00 -0.18 -0.08 -0.01 0.24 0.03 0.01 -0.22 -0.05 -0.00 0.21 0.06 0.06 0.02 0.06 0.01 -0.03 0.01 -0.04 0.04 -0.05 0.01 0.04 -0.09 0.02 0.07 -0.03 -0.01 0.03 -0.05 -0.00 0.02 -0.05 0.02 0.02 0.01 -0.00 -0.02 0.03 -0.01 0.02 -0.08 0.01 0.05 -0.07 -0.09 0.00 -0.05 -0.11 -0.02 -0.03 -0.09 0.01 -0.08 -0.05 -0.03 0.04 -0.04 -0.02 0.02 0.00 -0.01 0.04 -0.06 -0.02 -0.02 0.06 -0.03 0.03 0.00 -0.34 -0.13 -0.01 0.41 0.06 0.01 -0.40 -0.09 -0.00 0.36 0.11 0.07 0.03 0.08 0.10 -0.01 0.06 -0.04 0.20 0.00 0.07 -0.01 -0.02 -0.06 0.01 0.00 -0.15 0.01 0.04 -0.10 -0.02 0.05 0.04 -0.02 -0.01 0.11 -0.00 -0.02 0.03 -0.09 0.02 0.11 -0.03 -0.01 0.02 -0.14 0.05 -0.02 0.02 -0.04 0.00 -0.11 -0.01 0.16 -0.03 -0.02 0.11 0.06 -0.03 0.00 -0.10 -0.02 -0.03 -0.01 0.01 0.03 -0.17 -0.05 -0.03 0.04 0.01 0.02 -0.10 -0.04 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5.447 3 0.594 1.981 5.221 4 0.596 1.976 4.697 5 0.597 1.970 4.268 6 0.598 1.968 4.113 7 0.603 1.953 3.555 8 0.611 1.926 2.983 9 0.616 1.911 2.771 10 0.621 1.892 2.555 11 0.640 1.834 2.097 12 0.646 1.814 1.980 13 0.668 1.747 1.668 14 0.674 1.730 1.600 15 0.682 1.706 1.518 16 0.692 1.675 1.421 17 0.698 1.659 1.374 18 0.713 1.614 1.256 19 0.726 1.577 1.170 20 0.730 1.567 1.149 21 0.742 1.535 1.082 22 0.759 1.489 0.995 23 0.771 1.458 0.942 24 0.774 1.449 0.927 25 0.782 1.428 0.894 26 0.786 1.418 0.878 27 0.807 1.365 0.801 28 0.855 1.250 0.658 29 0.886 1.182 0.586 30 0.922 1.104 0.511 31 0.936 1.076 0.486 32 0.969 1.010 0.433 33 0.975 0.999 0.424 0.126549e+24 23.102260 53.194920 0.522297e+08 7.717918 17.771162 0.100000e+01 0.000000 0.000000 0.225159e+09 8.352490 19.232319 0.107610e+08 7.031852 16.191438 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 13.6822 10.2352 3.4626 17.4342 -129.3989 -83.0805 -123.8222 24.8468 7.2810 7.5236 -17.2984 29.0200 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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 -1361.5170123 3.112E-9 7.826E-6 0.3828332 0.4033044 -1361.1137079 -1361.1127637 -1361.1844049 -19.3474712,27.8790379,-8.5315667,-10.242179,-0.4257392,6.1656076 C01 [X(C17H23Cl1N3O1)] 1.9503578 6.3481716 1.7160108 -0.6750664 -0.5138503 -0.097193 -0.5361548 -0.5794887 -0.0834591 -0.1013221 -0.08233 -0.1628048 -0.7437234 0.0807845 0.0369014 0.102728 -0.6904885 -0.1193182 0.0067592 -0.2334648 -1.2621432 -0.2613797 0.140861 0.100332 0.1728264 -0.39469 -0.0786427 0.0054294 0.0413898 -0.0726766 -0.2788021 -0.0000864 0.0078314 0.0382568 -0.3509503 0.0180392 0.2166341 -0.3003134 -0.3390931 -0.5155187 0.3857497 0.1001932 0.284075 -0.622963 -0.1459229 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AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-4.8461,-3.6537,-.7582;2.014,.9477,2.0448;1.3739,2.8517,.0359;.7423,3.3293,-1.0787;-.0232,4.3022,.7302;2.1591,.5292,.6828;3.3626,-.4725,.4459;.9452,-.294,.1777;2.9978,-1.1212,-.9176;1.4621,-.9798,-1.0985;2.4351,1.8359,-.0804;-.409,.418,.0248;3.3804,-1.54,1.5596;4.7457,.1917,.4222;-1.5366,-.5704,-.1702;.9213,3.442,1.1291;-2.0621,-.8251,-1.4405;-2.0538,-1.2854,.9166;-3.0737,-1.7657,-1.6321;-3.0648,-2.2289,.7489;-.1079,4.2108,-.6296;-3.5618,-2.4583,-.5305;.799,-1.0611,.9455;3.3214,-2.164,-.9421;3.5223,-.6097,-1.7288;1.2348,-.3574,-1.9692;.9672,-1.9388,-1.2587;2.5577,1.6598,-1.1457;3.3401,2.2978,.3084;-.3848,1.0953,-.8299;-.6065,1.0147,.9212;4.1688,-2.2661,1.3443;3.6004,-1.0962,2.535;2.4426,-2.0951,1.6358;4.9388,.7399,1.35;5.5186,-.5766,.3263;4.8718,.8772,-.4191;1.7247,.1988,2.5805;1.2481,3.2541,2.1367;-1.6787,-.2836,-2.2988;-1.665,-1.1045,1.9137;-3.4727,-1.9536,-2.6213;-3.4602,-2.7734,1.5976;-.7852,4.7915,-1.2339;-.567,4.909,1.3362; Gaussian 16 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-4.8461,-3.6538,-.7582;2.014,.9477,2.0448;1.3739,2.8517,.0359;.7423,3.3293,-1.0787;-.0232,4.3022,.7302;2.1591,.5292,.6828;3.3626,-.4725,.4459;.9452,-.294,.1777;2.9978,-1.1212,-.9176;1.4621,-.9798,-1.0985;2.4351,1.8359,-.0804;-.409,.418,.0248;3.3804,-1.54,1.5596;4.7457,.1917,.4222;-1.5366,-.5704,-.1702;.9213,3.442,1.1291;-2.0621,-.8251,-1.4405;-2.0538,-1.2854,.9166;-3.0737,-1.7657,-1.6321;-3.0648,-2.2289,.7489;-.1079,4.2108,-.6296;-3.5618,-2.4583,-.5305;.799,-1.0611,.9455;3.3214,-2.164,-.9421;3.5223,-.6097,-1.7288;1.2348,-.3574,-1.9692;.9672,-1.9388,-1.2587;2.5577,1.6598,-1.1457;3.3401,2.2978,.3084;-.3848,1.0953,-.8299;-.6065,1.0147,.9212;4.1688,-2.2661,1.3443;3.6004,-1.0962,2.535;2.4426,-2.0951,1.6358;4.9388,.7399,1.35;5.5186,-.5766,.3263;4.8718,.8772,-.4191;1.7247,.1988,2.5805;1.2481,3.2541,2.1367;-1.6787,-.2836,-2.2988;-1.665,-1.1045,1.9137;-3.4727,-1.9536,-2.6213;-3.4602,-2.7734,1.5976;-.7852,4.7915,-1.2339;-.567,4.909,1.3362; oldchk=opt-b3lyp-pople.chk #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_trans CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1989.2653313579 45 45 45 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 -0.0557909503 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.723048 0.000000 9.035484 2.840826 0.000000 8.949653 4.128580 1.367252 0.000000 9.421942 4.138948 2.130300 2.191954 0.000000 8.285359 1.432148 2.535532 3.598752 4.358947 0.000000 8.885594 2.528304 3.895330 4.862602 5.860314 1.583705 0.000000 6.760398 2.484010 3.177915 3.840314 4.729507 1.551295 2.438846 0.000000 8.244138 3.744866 4.396609 4.992075 6.423061 2.447193 1.553412 2.469235 0.000000 6.859987 3.728289 3.996846 4.368867 5.783600 2.436424 2.500931 1.538233 1.552767 0.000000 9.143929 2.341490 1.473586 2.468293 3.575373 1.538222 2.542878 2.612051 3.124430 3.148210 0.000000 6.072919 3.198722 3.016894 3.319471 3.966551 2.653413 3.898162 1.537562 3.855321 2.591642 3.179664 0.000000 8.804311 2.879510 5.063095 6.134409 6.812102 2.557751 1.542758 3.064757 2.541284 3.325552 3.870422 4.533125 0.000000 10.401102 3.265955 4.312007 5.303234 6.303466 2.621469 1.534442 3.839183 2.563935 3.803497 2.880053 5.174901 2.481233 0.000000 4.561305 4.451699 4.497156 4.607257 5.181087 3.949083 4.938808 2.521247 4.628470 3.165691 4.644650 1.512126 5.301832 6.355989 0.000000 9.336726 2.872896 1.322264 2.217895 1.338410 3.196145 4.663697 3.855271 5.415111 4.980617 2.516727 3.483326 5.572508 5.068488 4.881479 0.000000 4.027135 5.648410 5.244465 5.025385 5.929440 4.915412 5.754171 3.456035 5.095418 3.544098 5.399544 2.534779 6.255600 7.130821 1.398127 5.806150 0.000000 4.026266 4.775671 5.444331 5.752859 5.948090 4.593097 5.497324 3.243927 5.376811 4.063974 5.557615 2.530318 5.478088 6.975639 1.399944 5.589714 2.401682 0.000000 2.733101 6.838605 6.624461 6.389616 7.190635 6.165050 6.885989 4.646771 6.147258 4.634199 6.762080 3.822876 7.203700 8.318272 2.434838 7.120671 1.394570 2.786849 0.000000 2.733952 6.129017 6.784020 6.980528 7.204642 5.907723 6.670011 4.488911 6.384306 5.046404 6.889068 3.818874 6.532473 8.183512 2.435282 6.942082 2.787409 1.392973 2.425587 0.000000 9.182477 4.722521 2.117973 1.304380 1.365542 4.518381 5.927466 4.696121 6.177261 5.443035 3.522568 3.860566 7.073391 6.388762 5.011201 2.177955 5.462254 6.032049 6.746773 7.218917 0.000000 1.769315 7.022973 7.271712 7.233415 7.734036 6.567041 7.269398 5.049591 6.705630 5.267639 7.389523 4.303665 7.307909 8.771744 2.791990 7.593783 2.396835 2.396561 1.389793 1.391480 7.511043 0.000000 6.441440 2.592309 4.058093 4.834966 5.430300 2.109042 2.677331 1.095210 2.882576 2.150426 3.481669 2.120141 2.696281 4.173646 2.634552 4.508507 3.732953 2.861828 4.705160 4.041272 5.576445 4.811163 0.000000 8.304309 4.507030 5.468644 6.070181 7.469605 3.353300 2.188430 3.224462 1.092089 2.209941 4.186526 4.638683 2.578952 3.072273 5.170640 6.440250 5.569817 5.754974 6.444543 6.606630 7.245367 6.901752 3.337895 0.000000 8.957617 4.352039 4.439709 4.864917 6.537951 2.995226 2.184849 3.221158 1.093067 2.186027 3.143265 4.425660 3.420345 2.601007 5.293727 5.598997 5.595973 6.208714 6.697256 7.221570 6.133830 7.418743 3.843415 1.753567 0.000000 7.022105 4.292098 3.786492 3.824548 5.530002 2.945093 3.220824 2.167208 2.190324 1.094134 3.133430 2.697972 4.295874 4.283238 3.310945 4.912468 3.371563 4.472583 4.545337 5.420060 4.946207 5.430554 3.029951 2.944970 2.313947 0.000000 6.081646 4.510091 4.979006 5.276050 6.624779 3.358794 3.285385 2.183846 2.215395 1.091030 4.218001 3.015973 3.731641 4.651984 3.053958 5.887001 3.232676 3.779648 4.061844 4.513539 6.274509 4.616504 2.378487 2.386010 2.918225 1.754275 0.000000 9.121378 3.313891 2.053825 2.467302 4.142810 2.186476 2.779939 2.858085 2.824838 2.858269 1.086709 3.422450 4.270173 3.066075 4.763247 3.320959 5.253884 5.847504 6.609276 7.093913 3.725492 7.401667 3.856093 3.904592 2.533979 2.548883 3.936014 0.000000 10.177073 2.568298 2.060837 3.120398 3.938006 2.159345 2.773816 3.531300 3.648275 4.030981 1.087942 4.203551 4.036818 2.534573 5.677862 2.798800 6.480332 6.504152 7.836730 7.855452 4.053185 8.423790 4.259736 4.633723 3.554829 4.082831 5.102487 1.770265 0.000000 6.516299 3.746962 2.632018 2.514571 3.584582 3.013342 4.257803 2.171191 4.045027 2.790861 3.010281 1.090800 5.179894 5.357742 2.129934 3.324244 2.621834 3.391751 4.007367 4.552525 3.134175 4.776105 3.033780 4.936705 4.356633 2.455791 3.349277 3.012678 4.076340 0.000000 6.526003 2.852026 2.842620 3.343114 3.344342 2.818024 4.265206 2.161761 4.575401 3.512303 3.305911 1.094792 4.778064 5.438038 2.137450 2.875636 3.328825 2.717568 4.509604 4.073528 3.587294 4.785645 2.507040 5.385561 5.168013 3.691485 3.993984 3.834117 4.194983 1.766956 0.000000 9.360268 3.932208 5.976174 6.994307 7.816170 3.505701 2.161884 3.954969 2.792506 3.866277 4.675646 5.468221 1.093138 2.687716 6.141689 6.570686 6.975333 6.313916 7.846198 7.258181 8.008492 7.956955 3.600832 2.440499 3.550382 4.819827 4.139157 4.920187 4.752737 6.063067 5.809118 0.000000 9.419637 2.633396 5.175768 6.388489 6.747672 2.854767 2.193070 3.640136 3.504820 4.217578 4.098229 4.966801 1.093945 2.726588 5.829503 5.454272 6.923986 5.884326 7.896579 6.992746 7.206271 7.908775 3.221046 3.647955 4.292085 5.140930 4.694176 4.714897 4.067497 5.657448 4.975783 1.763281 0.000000 7.828511 3.099994 5.307790 6.299532 6.915655 2.806360 2.212491 2.759061 2.788630 3.111550 4.289329 4.128271 1.092472 3.465069 4.628190 5.764572 5.600765 4.624993 6.420029 5.579978 7.169476 6.393488 2.060772 2.724414 3.833080 4.180232 3.252549 4.674328 4.676019 4.924666 4.413449 1.758964 1.773936 0.000000 10.931344 3.013389 4.346833 5.496766 6.139710 2.866410 2.184452 4.288662 3.517612 4.586977 3.084792 5.518972 2.769634 1.094894 6.779330 4.846654 7.697334 7.292964 8.909075 8.557687 6.437007 9.274977 4.532698 4.037631 3.647855 5.093221 5.454792 3.569975 2.463257 5.763591 5.568692 3.103085 2.562619 3.788218 0.000000 10.866066 4.190319 5.386604 6.327952 7.394425 3.554690 2.161738 4.584510 2.863230 4.318266 3.936151 6.017973 2.649692 1.094002 7.072612 6.158566 7.787758 7.628372 8.892466 8.751190 7.449140 9.312744 4.784565 2.992651 2.865163 4.864956 5.008227 3.991864 3.606653 6.243486 6.356314 2.390116 2.971127 3.671845 1.765616 0.000000 10.727612 3.773940 4.042392 4.847788 6.083859 2.948549 2.201692 4.140768 2.784584 3.941545 2.640340 5.319259 3.461525 1.092462 6.574570 4.957963 7.212436 7.377337 8.460891 8.602420 5.996222 9.069877 4.712371 3.453360 2.397293 4.141796 4.886743 2.548652 2.212119 5.277086 5.641564 3.672022 3.773209 4.354092 1.775690 1.757066 0.000000 8.316528 0.965148 3.692618 4.914711 4.828701 1.974535 2.773055 2.573689 3.949635 3.872063 3.203885 3.336476 2.609087 3.712757 4.335184 3.642758 5.617499 4.387333 6.680516 5.673458 5.455145 6.684673 2.262161 4.532168 4.738625 4.609597 4.458973 4.088110 3.489607 4.109033 2.975453 3.684742 2.279817 2.582633 3.483889 4.480630 4.400191 0.000000 9.655980 2.431936 2.142691 3.255783 2.166333 3.220021 4.606274 4.064275 5.615470 5.332729 2.887191 3.905046 5.278597 4.954887 5.263370 1.075781 6.355573 5.744426 7.620994 7.112683 3.225901 7.929683 4.499082 6.567566 5.919706 5.468157 6.210801 3.877012 2.938327 4.015905 3.151505 6.295269 4.961580 5.503796 4.534466 6.015705 5.031219 3.123881 0.000000 4.874849 5.832573 4.959751 4.516962 5.739788 4.927451 5.743206 3.608026 4.947620 3.433658 5.131920 2.739261 6.485417 6.992991 2.152585 5.691259 1.084843 3.388724 2.141796 3.872216 5.045075 3.376787 4.155671 5.511597 5.242322 2.932993 3.289793 4.801342 6.216874 2.394400 3.633666 7.169081 7.203796 5.978946 7.625820 7.666639 6.912986 5.968511 6.383957 0.000000 4.874159 4.214717 5.330324 5.865833 5.773064 4.336809 5.275513 3.237870 5.455106 4.343710 5.425225 2.731943 5.076572 6.708317 2.155057 5.289116 3.389194 1.085423 3.872229 2.140251 6.094657 3.377053 2.647798 5.843147 6.357738 4.903437 4.205832 5.901878 6.261278 3.742395 2.568313 5.975503 5.301947 4.234491 6.879705 7.375790 7.217935 3.692323 5.247173 4.291796 0.000000 2.871865 7.764893 7.323995 6.932172 7.890901 6.985634 7.636979 5.486908 6.742622 5.255434 7.464464 4.691740 8.038415 9.022559 3.416052 7.904728 2.158137 3.869892 1.083047 3.405846 7.299854 2.152700 5.636167 7.001735 7.178680 5.013373 4.644367 7.183252 8.548212 4.694672 5.438247 8.614879 8.794927 7.289261 9.684025 9.561762 9.082595 7.661841 8.487866 2.472139 4.955261 0.000000 2.871522 6.634272 7.579502 7.878219 7.913850 6.581846 7.291879 5.250807 7.124702 5.891946 7.669129 4.687058 6.951032 8.803955 3.417343 7.618903 3.870508 2.157689 3.405222 1.083112 8.060811 2.153630 4.636610 7.267151 8.031303 6.371959 5.334515 7.961994 8.580387 5.506158 4.790648 7.650029 7.317358 5.941745 9.107609 9.330612 9.317487 6.056668 7.667391 4.955301 2.471417 4.297765 0.000000 9.382927 5.775812 3.168154 2.120210 2.162856 5.523601 6.909177 5.554192 7.026494 6.194872 4.520684 4.566545 8.077417 7.381831 5.517823 3.212087 5.763594 6.569866 6.956458 7.642892 1.077589 7.795120 6.443085 8.082593 6.926254 5.579572 6.954799 4.581531 5.061215 3.739730 4.352114 8.999931 8.252488 8.128934 7.473725 8.425454 6.927322 6.476246 4.226005 5.261997 6.741221 7.392115 8.508838 0.000000 9.798925 4.780730 3.112958 3.168786 1.015415 5.200116 6.722779 5.540778 7.358749 6.687533 4.523647 4.681247 7.564552 7.163296 5.764883 2.100050 6.544135 6.384212 7.723098 7.585126 2.136052 8.168908 6.136913 8.386751 7.521502 6.473528 7.482026 5.145980 4.810443 4.389764 3.916612 8.597066 7.407247 7.629249 6.906183 8.255046 6.994088 5.383857 2.583428 6.435254 6.140151 8.438022 8.213316 2.582054 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-6.2174,-.2338,.0458;2.3467,-.4661,1.687;2.6175,1.6442,-.1955;2.2176,2.4886,-1.1937;2.3827,3.5565,.7134;2.0459,-.7716,.3205;2.4361,-2.2459,-.1065;.5242,-.7371,.0211;1.5894,-2.4599,-1.3912;.3892,-1.4772,-1.3206;2.8998,.2262,-.4803;-.2043,.6153,.0886;2.0038,-3.2393,.9918;3.9351,-2.4584,-.3561;-1.7059,.4375,.0816;2.7268,2.286,.9554;-2.4504,.6305,-1.086;-2.3815,.0344,1.2396;-3.83,.4279,-1.1085;-3.7589,-.173,1.2404;2.0776,3.6489,-.6145;-4.4673,.0258,.0593;.0793,-1.3602,.8042;1.2663,-3.5004,-1.4656;2.1944,-2.2539,-2.278;.4339,-.7583,-2.1441;-.5742,-1.9837,-1.3961;2.7567,.1075,-1.551;3.9509,.0736,-.2447;.0789,1.2391,-.7602;.0903,1.1388,1.0039;2.2121,-4.2575,.653;2.5646,-3.0803,1.9175;.9368,-3.1872,1.2206;4.526,-2.1939,.5268;4.1232,-3.5138,-.5746;4.3079,-1.8854,-1.2082;1.7635,-.9742,2.2642;3.0254,1.8598,1.897;-1.9503,.9435,-1.9963;-1.827,-.1197,2.1598;-4.3957,.5812,-2.0193;-4.2718,-.4811,2.1433;1.7674,4.5584,-1.102;2.3606,4.3059,1.3983; 0.3835101 0.1438570 0.1179026 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= 630 RedAO= T EigKep= 1.01D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.51D-07 NBFU= 628 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= 645 645 645 645 645 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51701229779 -1361.51701229787 -0.000000000080 -1361.51701230 2 1.356329228170e+03 -7.145475376660e+03 2.438424872245e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 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. PT1307.700S 2024-10-28T20:10:37.000 -101.56178 -19.14638 -14.46252 -14.43933 -14.39893 -10.31344 -10.29335 -10.25377 -10.24436 -10.24212 -10.19556 -10.19422 -10.19331 -10.19273 -10.18855 -10.18789 -10.18526 -10.18013 -10.16859 -10.16711 -10.16148 -10.16112 -9.47634 -7.24075 -7.23128 -7.23096 -1.15721 -1.05181 -0.99971 -0.91493 -0.90102 -0.86434 -0.84976 -0.79728 -0.79323 -0.76693 -0.75674 -0.72071 -0.71080 -0.69597 -0.68938 -0.66174 -0.64570 -0.63197 -0.62870 -0.59881 -0.58804 -0.56112 -0.55069 -0.53871 -0.52029 -0.51550 -0.51172 -0.49926 -0.48910 -0.48254 -0.46953 -0.45702 -0.45068 -0.44062 -0.43836 -0.43396 -0.42624 -0.42091 -0.41729 -0.40562 -0.39690 -0.38642 -0.38409 -0.37868 -0.37381 -0.37180 -0.36326 -0.35860 -0.35195 -0.34691 -0.33794 -0.33261 -0.32865 -0.32535 -0.31877 -0.31646 -0.28726 -0.27442 -0.25199 -0.06183 -0.03697 -0.03268 -0.02885 -0.01085 -0.00028 0.00244 0.00383 0.00689 0.01925 0.02150 0.02561 0.02640 0.03095 0.03139 0.04235 0.04483 0.04666 0.04682 0.05075 0.05684 0.05949 0.06385 0.06694 0.06774 0.07101 0.07558 0.08235 0.08602 0.08703 0.09160 0.09294 0.09817 0.10273 0.10501 0.10853 0.11103 0.11412 0.11563 0.11640 0.12186 0.12441 0.12869 0.13032 0.13392 0.13552 0.13895 0.14026 0.14093 0.14765 0.15071 0.15441 0.15634 0.15854 0.16061 0.16427 0.16536 0.17043 0.17119 0.17579 0.17865 0.18099 0.18171 0.18425 0.18754 0.18968 0.19264 0.19690 0.19874 0.19903 0.20256 0.20689 0.20821 0.21011 0.21329 0.21515 0.21621 0.22234 0.22345 0.22423 0.22636 0.22733 0.23059 0.23432 0.23673 0.23993 0.24309 0.24672 0.25089 0.25470 0.25546 0.25865 0.26069 0.26602 0.26899 0.27247 0.27325 0.27582 0.27826 0.28219 0.28445 0.28771 0.29136 0.29302 0.29760 0.29998 0.30323 0.30774 0.30858 0.31487 0.31850 0.32130 0.32301 0.32954 0.33154 0.33453 0.34409 0.34594 0.35011 0.35220 0.36071 0.36427 0.36731 0.37165 0.37970 0.38587 0.38756 0.39573 0.39945 0.40715 0.40825 0.41070 0.42330 0.43254 0.43945 0.44907 0.45416 0.45731 0.46287 0.46947 0.48643 0.49146 0.49650 0.50405 0.51183 0.52145 0.52513 0.53539 0.53951 0.54314 0.54430 0.54943 0.55774 0.56720 0.57093 0.57537 0.57694 0.58244 0.58741 0.59263 0.60118 0.60801 0.61192 0.61784 0.62529 0.63012 0.63721 0.63993 0.64264 0.65364 0.65640 0.66127 0.66563 0.66780 0.67150 0.67760 0.68371 0.68740 0.69096 0.69520 0.69752 0.70369 0.70653 0.70813 0.71163 0.71896 0.71983 0.72156 0.73381 0.73738 0.74154 0.74798 0.75100 0.75733 0.75992 0.76688 0.77457 0.77907 0.78469 0.79038 0.79124 0.80149 0.80654 0.81160 0.81724 0.81832 0.83257 0.83807 0.84808 0.85293 0.85757 0.85947 0.86223 0.86524 0.86841 0.87097 0.88479 0.88917 0.90132 0.90948 0.91222 0.91758 0.93629 0.94491 0.94725 0.95219 0.96059 0.96589 0.97134 0.98596 0.99513 1.00666 1.01650 1.01983 1.02727 1.03975 1.04319 1.05596 1.07165 1.07916 1.08384 1.09293 1.10126 1.11218 1.11630 1.13112 1.14359 1.14926 1.15983 1.17267 1.17968 1.19385 1.21153 1.21522 1.22458 1.24672 1.25970 1.26555 1.26896 1.27973 1.28539 1.29464 1.30968 1.31226 1.34156 1.34640 1.35407 1.37328 1.38671 1.40073 1.41631 1.43350 1.45322 1.46356 1.47128 1.48545 1.49317 1.50413 1.50939 1.51107 1.51522 1.52690 1.53250 1.53851 1.54604 1.55333 1.56018 1.56334 1.57317 1.57916 1.58711 1.58915 1.59689 1.60756 1.61180 1.61511 1.62040 1.62267 1.63439 1.64333 1.64537 1.65218 1.65795 1.66610 1.67419 1.68479 1.68749 1.69096 1.69745 1.70415 1.71532 1.71638 1.72301 1.72789 1.73541 1.74774 1.76094 1.76796 1.77394 1.77488 1.78728 1.79458 1.80498 1.80874 1.81720 1.82190 1.83355 1.83500 1.84832 1.85014 1.87010 1.88384 1.89409 1.89875 1.90242 1.90786 1.92871 1.93535 1.94340 1.94741 1.95899 1.96457 1.96723 1.98527 1.98958 1.99384 2.00524 2.01676 2.03175 2.04468 2.04949 2.05828 2.07422 2.07928 2.11225 2.11609 2.11898 2.13829 2.15138 2.16110 2.16463 2.16802 2.18482 2.19571 2.21392 2.21442 2.21940 2.23842 2.24673 2.25712 2.26642 2.27277 2.27974 2.28130 2.30066 2.30669 2.32261 2.32842 2.35676 2.36006 2.36304 2.37834 2.40603 2.41474 2.42200 2.42956 2.44859 2.45410 2.46456 2.47392 2.48679 2.49421 2.50312 2.50750 2.51917 2.52741 2.53816 2.54459 2.55000 2.55817 2.56395 2.57822 2.59044 2.60063 2.61943 2.62237 2.62910 2.64095 2.64548 2.65633 2.65917 2.67374 2.67599 2.69012 2.69188 2.69728 2.70879 2.72115 2.72674 2.73788 2.74742 2.75728 2.76488 2.76806 2.77816 2.78038 2.79949 2.81735 2.82290 2.82683 2.83038 2.84057 2.85408 2.86139 2.86733 2.88455 2.88801 2.89105 2.90289 2.92009 2.92522 2.93056 2.93667 2.94769 2.96390 2.96585 2.97898 3.01384 3.01824 3.03170 3.05343 3.07853 3.08912 3.11276 3.12024 3.13925 3.14202 3.15108 3.16002 3.16576 3.18840 3.22241 3.23940 3.25572 3.29140 3.31170 3.33789 3.36171 3.38004 3.41754 3.44527 3.45925 3.46730 3.49636 3.54137 3.54920 3.60201 3.64042 3.65259 3.66959 3.68662 3.70163 3.79604 3.79948 3.80769 3.81609 3.82555 3.83364 3.83963 3.85517 3.86151 3.89419 3.90070 3.95756 3.98684 3.99685 4.04508 4.11698 4.14046 4.14722 4.15081 4.16160 4.18910 4.30221 4.33047 4.35810 4.41964 4.42432 4.54239 4.74492 4.83338 4.88550 5.00849 5.19238 5.44341 5.46776 5.67579 9.77016 23.56497 23.74471 23.81342 23.85587 23.89495 23.90184 23.90730 23.92337 23.94704 23.95232 23.95538 23.98737 24.00443 24.01180 24.06550 24.08935 24.16996 25.82763 26.11444 26.59342 35.44886 35.49619 35.62407 49.96873 215.76148 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 45 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 H 0.335457 -0.256784 0.190922 -0.119521 -0.188331 0.288097 0.539150 0.061431 -1.007616 -0.184866 -0.767614 -0.456367 -0.489129 -0.612246 0.311929 0.174336 -0.331349 -0.380707 -0.876893 -0.663613 0.037683 0.833229 0.183255 0.170674 0.175516 0.176784 0.173855 0.230315 0.256457 0.177700 0.192680 0.166241 0.162390 0.165680 0.164497 0.164209 0.159352 0.302662 0.243119 0.153581 0.152438 0.178793 0.178898 0.218866 0.414843 1.00000 13.6822 10.2352 3.4626 17.4342 -129.3989 -83.0805 -123.8222 24.8468 7.2810 7.5236 -17.2984 29.0200 -11.7217 24.8468 7.2810 7.5236 220.6032 227.9967 32.9172 138.3489 67.4410 14.1905 4.2035 21.4104 36.4295 39.5806 -8733.0582 -1851.9825 -833.5933 203.1752 73.2924 504.1818 117.4524 62.0155 20.0004 -1634.0235 -1421.6340 -551.7006 66.0257 110.3287 58.7119 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 APULGAR 2024-10-28T00:00:00.000 0 Wavefunction metconazole_trans CONF14 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5170123 RMSD=2.485e-09 Dipole=1.9503573,6.3481715,1.716011 Quadrupole=-19.3474707,27.8790394,-8.5315688,-10.2421789,-0.425739,6.165609 PG=C01 [X(C17H23Cl1N3O1)] 0 -4.8461081417 -3.6537497252 -0.7582352553 0 2.01399704 0.947736981 2.0447700155 0 1.373915639 2.8516819269 0.0358940116 0 0.742288046 3.3293316305 -1.0786798171 0 -0.0232376675 4.3022161766 0.7302232532 0 2.1591189659 0.5292205204 0.6828480969 0 3.3626461215 -0.472535302 0.4459290027 0 0.9451832843 -0.2939866569 0.17766908 0 2.9977934643 -1.12123588 -0.9175803354 0 1.4621040953 -0.9797828706 -1.0985115647 0 2.4350914221 1.835889705 -0.0804213728 0 -0.4089904964 0.4180072737 0.024785443 0 3.3804264515 -1.5400411019 1.559578906 0 4.745665002 0.1916985825 0.4221619422 0 -1.536602551 -0.5704268994 -0.1701885233 0 0.9213240714 3.4419620234 1.1291057869 0 -2.0620570497 -0.8250874528 -1.4405444952 0 -2.0538338782 -1.285423715 0.9165938049 0 -3.0736933817 -1.7656878075 -1.6320838204 0 -3.064837953 -2.2288778968 0.7488508809 0 -0.1078983622 4.2107720349 -0.6296210499 0 -3.561766722 -2.4583159676 -0.5304600475 0 0.7990460295 -1.0611457832 0.9455204568 0 3.3214108416 -2.1639872811 -0.9420606148 0 3.522338028 -0.6097216068 -1.7287531813 0 1.2347933917 -0.3573525237 -1.9691663906 0 0.9672438682 -1.9388463603 -1.2586919962 0 2.5576729894 1.6597622665 -1.1457331931 0 3.3401234812 2.2977785187 0.3084145547 0 -0.384751768 1.095282487 -0.8299401794 0 -0.6065248835 1.0146739008 0.921188302 0 4.1687788547 -2.2660702663 1.3443298055 0 3.6004035714 -1.0962319241 2.5349550466 0 2.4425747978 -2.0951269837 1.6357946801 0 4.9388301577 0.7399443993 1.3500124381 0 5.5185603206 -0.5765976429 0.3262794361 0 4.8717926473 0.8771508387 -0.4190986049 0 1.7246900771 0.1988337562 2.5804535775 0 1.2480824881 3.2540838178 2.1366949237 0 -1.6786786905 -0.2835734075 -2.2988382165 0 -1.6650133824 -1.1044677098 1.9136973879 0 -3.4727280177 -1.9535755491 -2.6212557093 0 -3.4602091114 -2.7733722932 1.5975782008 0 -0.7852138238 4.7914955326 -1.2339412128 0 -0.5669703367 4.9090366541 1.3361865288 Gaussian 16 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-4.8461,-3.6538,-.7582;2.014,.9477,2.0448;1.3739,2.8517,.0359;.7423,3.3293,-1.0787;-.0232,4.3022,.7302;2.1591,.5292,.6828;3.3626,-.4725,.4459;.9452,-.294,.1777;2.9978,-1.1212,-.9176;1.4621,-.9798,-1.0985;2.4351,1.8359,-.0804;-.409,.418,.0248;3.3804,-1.54,1.5596;4.7457,.1917,.4222;-1.5366,-.5704,-.1702;.9213,3.442,1.1291;-2.0621,-.8251,-1.4405;-2.0538,-1.2854,.9166;-3.0737,-1.7657,-1.6321;-3.0648,-2.2289,.7489;-.1079,4.2108,-.6296;-3.5618,-2.4583,-.5305;.799,-1.0611,.9455;3.3214,-2.164,-.9421;3.5223,-.6097,-1.7288;1.2348,-.3574,-1.9692;.9672,-1.9388,-1.2587;2.5577,1.6598,-1.1457;3.3401,2.2978,.3084;-.3848,1.0953,-.8299;-.6065,1.0147,.9212;4.1688,-2.2661,1.3443;3.6004,-1.0962,2.535;2.4426,-2.0951,1.6358;4.9388,.7399,1.35;5.5186,-.5766,.3263;4.8718,.8772,-.4191;1.7247,.1988,2.5805;1.2481,3.2541,2.1367;-1.6787,-.2836,-2.2988;-1.665,-1.1045,1.9137;-3.4727,-1.9536,-2.6213;-3.4602,-2.7734,1.5976;-.7852,4.7915,-1.2339;-.567,4.909,1.3362; oldchk=opt-b3lyp-pople.chk #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_trans CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1989.2653313579 45 45 45 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 -0.0557909503 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.723048 0.000000 9.035484 2.840826 0.000000 8.949653 4.128580 1.367252 0.000000 9.421942 4.138948 2.130300 2.191954 0.000000 8.285359 1.432148 2.535532 3.598752 4.358947 0.000000 8.885594 2.528304 3.895330 4.862602 5.860314 1.583705 0.000000 6.760398 2.484010 3.177915 3.840314 4.729507 1.551295 2.438846 0.000000 8.244138 3.744866 4.396609 4.992075 6.423061 2.447193 1.553412 2.469235 0.000000 6.859987 3.728289 3.996846 4.368867 5.783600 2.436424 2.500931 1.538233 1.552767 0.000000 9.143929 2.341490 1.473586 2.468293 3.575373 1.538222 2.542878 2.612051 3.124430 3.148210 0.000000 6.072919 3.198722 3.016894 3.319471 3.966551 2.653413 3.898162 1.537562 3.855321 2.591642 3.179664 0.000000 8.804311 2.879510 5.063095 6.134409 6.812102 2.557751 1.542758 3.064757 2.541284 3.325552 3.870422 4.533125 0.000000 10.401102 3.265955 4.312007 5.303234 6.303466 2.621469 1.534442 3.839183 2.563935 3.803497 2.880053 5.174901 2.481233 0.000000 4.561305 4.451699 4.497156 4.607257 5.181087 3.949083 4.938808 2.521247 4.628470 3.165691 4.644650 1.512126 5.301832 6.355989 0.000000 9.336726 2.872896 1.322264 2.217895 1.338410 3.196145 4.663697 3.855271 5.415111 4.980617 2.516727 3.483326 5.572508 5.068488 4.881479 0.000000 4.027135 5.648410 5.244465 5.025385 5.929440 4.915412 5.754171 3.456035 5.095418 3.544098 5.399544 2.534779 6.255600 7.130821 1.398127 5.806150 0.000000 4.026266 4.775671 5.444331 5.752859 5.948090 4.593097 5.497324 3.243927 5.376811 4.063974 5.557615 2.530318 5.478088 6.975639 1.399944 5.589714 2.401682 0.000000 2.733101 6.838605 6.624461 6.389616 7.190635 6.165050 6.885989 4.646771 6.147258 4.634199 6.762080 3.822876 7.203700 8.318272 2.434838 7.120671 1.394570 2.786849 0.000000 2.733952 6.129017 6.784020 6.980528 7.204642 5.907723 6.670011 4.488911 6.384306 5.046404 6.889068 3.818874 6.532473 8.183512 2.435282 6.942082 2.787409 1.392973 2.425587 0.000000 9.182477 4.722521 2.117973 1.304380 1.365542 4.518381 5.927466 4.696121 6.177261 5.443035 3.522568 3.860566 7.073391 6.388762 5.011201 2.177955 5.462254 6.032049 6.746773 7.218917 0.000000 1.769315 7.022973 7.271712 7.233415 7.734036 6.567041 7.269398 5.049591 6.705630 5.267639 7.389523 4.303665 7.307909 8.771744 2.791990 7.593783 2.396835 2.396561 1.389793 1.391480 7.511043 0.000000 6.441440 2.592309 4.058093 4.834966 5.430300 2.109042 2.677331 1.095210 2.882576 2.150426 3.481669 2.120141 2.696281 4.173646 2.634552 4.508507 3.732953 2.861828 4.705160 4.041272 5.576445 4.811163 0.000000 8.304309 4.507030 5.468644 6.070181 7.469605 3.353300 2.188430 3.224462 1.092089 2.209941 4.186526 4.638683 2.578952 3.072273 5.170640 6.440250 5.569817 5.754974 6.444543 6.606630 7.245367 6.901752 3.337895 0.000000 8.957617 4.352039 4.439709 4.864917 6.537951 2.995226 2.184849 3.221158 1.093067 2.186027 3.143265 4.425660 3.420345 2.601007 5.293727 5.598997 5.595973 6.208714 6.697256 7.221570 6.133830 7.418743 3.843415 1.753567 0.000000 7.022105 4.292098 3.786492 3.824548 5.530002 2.945093 3.220824 2.167208 2.190324 1.094134 3.133430 2.697972 4.295874 4.283238 3.310945 4.912468 3.371563 4.472583 4.545337 5.420060 4.946207 5.430554 3.029951 2.944970 2.313947 0.000000 6.081646 4.510091 4.979006 5.276050 6.624779 3.358794 3.285385 2.183846 2.215395 1.091030 4.218001 3.015973 3.731641 4.651984 3.053958 5.887001 3.232676 3.779648 4.061844 4.513539 6.274509 4.616504 2.378487 2.386010 2.918225 1.754275 0.000000 9.121378 3.313891 2.053825 2.467302 4.142810 2.186476 2.779939 2.858085 2.824838 2.858269 1.086709 3.422450 4.270173 3.066075 4.763247 3.320959 5.253884 5.847504 6.609276 7.093913 3.725492 7.401667 3.856093 3.904592 2.533979 2.548883 3.936014 0.000000 10.177073 2.568298 2.060837 3.120398 3.938006 2.159345 2.773816 3.531300 3.648275 4.030981 1.087942 4.203551 4.036818 2.534573 5.677862 2.798800 6.480332 6.504152 7.836730 7.855452 4.053185 8.423790 4.259736 4.633723 3.554829 4.082831 5.102487 1.770265 0.000000 6.516299 3.746962 2.632018 2.514571 3.584582 3.013342 4.257803 2.171191 4.045027 2.790861 3.010281 1.090800 5.179894 5.357742 2.129934 3.324244 2.621834 3.391751 4.007367 4.552525 3.134175 4.776105 3.033780 4.936705 4.356633 2.455791 3.349277 3.012678 4.076340 0.000000 6.526003 2.852026 2.842620 3.343114 3.344342 2.818024 4.265206 2.161761 4.575401 3.512303 3.305911 1.094792 4.778064 5.438038 2.137450 2.875636 3.328825 2.717568 4.509604 4.073528 3.587294 4.785645 2.507040 5.385561 5.168013 3.691485 3.993984 3.834117 4.194983 1.766956 0.000000 9.360268 3.932208 5.976174 6.994307 7.816170 3.505701 2.161884 3.954969 2.792506 3.866277 4.675646 5.468221 1.093138 2.687716 6.141689 6.570686 6.975333 6.313916 7.846198 7.258181 8.008492 7.956955 3.600832 2.440499 3.550382 4.819827 4.139157 4.920187 4.752737 6.063067 5.809118 0.000000 9.419637 2.633396 5.175768 6.388489 6.747672 2.854767 2.193070 3.640136 3.504820 4.217578 4.098229 4.966801 1.093945 2.726588 5.829503 5.454272 6.923986 5.884326 7.896579 6.992746 7.206271 7.908775 3.221046 3.647955 4.292085 5.140930 4.694176 4.714897 4.067497 5.657448 4.975783 1.763281 0.000000 7.828511 3.099994 5.307790 6.299532 6.915655 2.806360 2.212491 2.759061 2.788630 3.111550 4.289329 4.128271 1.092472 3.465069 4.628190 5.764572 5.600765 4.624993 6.420029 5.579978 7.169476 6.393488 2.060772 2.724414 3.833080 4.180232 3.252549 4.674328 4.676019 4.924666 4.413449 1.758964 1.773936 0.000000 10.931344 3.013389 4.346833 5.496766 6.139710 2.866410 2.184452 4.288662 3.517612 4.586977 3.084792 5.518972 2.769634 1.094894 6.779330 4.846654 7.697334 7.292964 8.909075 8.557687 6.437007 9.274977 4.532698 4.037631 3.647855 5.093221 5.454792 3.569975 2.463257 5.763591 5.568692 3.103085 2.562619 3.788218 0.000000 10.866066 4.190319 5.386604 6.327952 7.394425 3.554690 2.161738 4.584510 2.863230 4.318266 3.936151 6.017973 2.649692 1.094002 7.072612 6.158566 7.787758 7.628372 8.892466 8.751190 7.449140 9.312744 4.784565 2.992651 2.865163 4.864956 5.008227 3.991864 3.606653 6.243486 6.356314 2.390116 2.971127 3.671845 1.765616 0.000000 10.727612 3.773940 4.042392 4.847788 6.083859 2.948549 2.201692 4.140768 2.784584 3.941545 2.640340 5.319259 3.461525 1.092462 6.574570 4.957963 7.212436 7.377337 8.460891 8.602420 5.996222 9.069877 4.712371 3.453360 2.397293 4.141796 4.886743 2.548652 2.212119 5.277086 5.641564 3.672022 3.773209 4.354092 1.775690 1.757066 0.000000 8.316528 0.965148 3.692618 4.914711 4.828701 1.974535 2.773055 2.573689 3.949635 3.872063 3.203885 3.336476 2.609087 3.712757 4.335184 3.642758 5.617499 4.387333 6.680516 5.673458 5.455145 6.684673 2.262161 4.532168 4.738625 4.609597 4.458973 4.088110 3.489607 4.109033 2.975453 3.684742 2.279817 2.582633 3.483889 4.480630 4.400191 0.000000 9.655980 2.431936 2.142691 3.255783 2.166333 3.220021 4.606274 4.064275 5.615470 5.332729 2.887191 3.905046 5.278597 4.954887 5.263370 1.075781 6.355573 5.744426 7.620994 7.112683 3.225901 7.929683 4.499082 6.567566 5.919706 5.468157 6.210801 3.877012 2.938327 4.015905 3.151505 6.295269 4.961580 5.503796 4.534466 6.015705 5.031219 3.123881 0.000000 4.874849 5.832573 4.959751 4.516962 5.739788 4.927451 5.743206 3.608026 4.947620 3.433658 5.131920 2.739261 6.485417 6.992991 2.152585 5.691259 1.084843 3.388724 2.141796 3.872216 5.045075 3.376787 4.155671 5.511597 5.242322 2.932993 3.289793 4.801342 6.216874 2.394400 3.633666 7.169081 7.203796 5.978946 7.625820 7.666639 6.912986 5.968511 6.383957 0.000000 4.874159 4.214717 5.330324 5.865833 5.773064 4.336809 5.275513 3.237870 5.455106 4.343710 5.425225 2.731943 5.076572 6.708317 2.155057 5.289116 3.389194 1.085423 3.872229 2.140251 6.094657 3.377053 2.647798 5.843147 6.357738 4.903437 4.205832 5.901878 6.261278 3.742395 2.568313 5.975503 5.301947 4.234491 6.879705 7.375790 7.217935 3.692323 5.247173 4.291796 0.000000 2.871865 7.764893 7.323995 6.932172 7.890901 6.985634 7.636979 5.486908 6.742622 5.255434 7.464464 4.691740 8.038415 9.022559 3.416052 7.904728 2.158137 3.869892 1.083047 3.405846 7.299854 2.152700 5.636167 7.001735 7.178680 5.013373 4.644367 7.183252 8.548212 4.694672 5.438247 8.614879 8.794927 7.289261 9.684025 9.561762 9.082595 7.661841 8.487866 2.472139 4.955261 0.000000 2.871522 6.634272 7.579502 7.878219 7.913850 6.581846 7.291879 5.250807 7.124702 5.891946 7.669129 4.687058 6.951032 8.803955 3.417343 7.618903 3.870508 2.157689 3.405222 1.083112 8.060811 2.153630 4.636610 7.267151 8.031303 6.371959 5.334515 7.961994 8.580387 5.506158 4.790648 7.650029 7.317358 5.941745 9.107609 9.330612 9.317487 6.056668 7.667391 4.955301 2.471417 4.297765 0.000000 9.382927 5.775812 3.168154 2.120210 2.162856 5.523601 6.909177 5.554192 7.026494 6.194872 4.520684 4.566545 8.077417 7.381831 5.517823 3.212087 5.763594 6.569866 6.956458 7.642892 1.077589 7.795120 6.443085 8.082593 6.926254 5.579572 6.954799 4.581531 5.061215 3.739730 4.352114 8.999931 8.252488 8.128934 7.473725 8.425454 6.927322 6.476246 4.226005 5.261997 6.741221 7.392115 8.508838 0.000000 9.798925 4.780730 3.112958 3.168786 1.015415 5.200116 6.722779 5.540778 7.358749 6.687533 4.523647 4.681247 7.564552 7.163296 5.764883 2.100050 6.544135 6.384212 7.723098 7.585126 2.136052 8.168908 6.136913 8.386751 7.521502 6.473528 7.482026 5.145980 4.810443 4.389764 3.916612 8.597066 7.407247 7.629249 6.906183 8.255046 6.994088 5.383857 2.583428 6.435254 6.140151 8.438022 8.213316 2.582054 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-6.2174,-.2338,.0458;2.3467,-.4661,1.687;2.6175,1.6442,-.1955;2.2176,2.4886,-1.1937;2.3827,3.5565,.7134;2.0459,-.7716,.3205;2.4361,-2.2459,-.1065;.5242,-.7371,.0211;1.5894,-2.4599,-1.3912;.3892,-1.4772,-1.3206;2.8998,.2262,-.4803;-.2043,.6153,.0886;2.0038,-3.2393,.9918;3.9351,-2.4584,-.3561;-1.7059,.4375,.0816;2.7268,2.286,.9554;-2.4504,.6305,-1.086;-2.3815,.0344,1.2396;-3.83,.4279,-1.1085;-3.7589,-.173,1.2404;2.0776,3.6489,-.6145;-4.4673,.0258,.0593;.0793,-1.3602,.8042;1.2663,-3.5004,-1.4656;2.1944,-2.2539,-2.278;.4339,-.7583,-2.1441;-.5742,-1.9837,-1.3961;2.7567,.1075,-1.551;3.9509,.0736,-.2447;.0789,1.2391,-.7602;.0903,1.1388,1.0039;2.2121,-4.2575,.653;2.5646,-3.0803,1.9175;.9368,-3.1872,1.2206;4.526,-2.1939,.5268;4.1232,-3.5138,-.5746;4.3079,-1.8854,-1.2082;1.7635,-.9742,2.2642;3.0254,1.8598,1.897;-1.9503,.9435,-1.9963;-1.827,-.1197,2.1598;-4.3957,.5812,-2.0193;-4.2718,-.4811,2.1433;1.7674,4.5584,-1.102;2.3606,4.3059,1.3983; 0.3835101 0.1438570 0.1179026 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= 630 RedAO= T EigKep= 1.01D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.51D-07 NBFU= 628 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= 645 645 645 645 645 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51701229779 -1361.51701230 1 1.356329228712e+03 -7.145475374099e+03 2.438424869143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414714807 LenY= 1414289051 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6796 264.94 0.0020 0.000 85 86 0.70408 -1361.34503849 2 Singlet-A 5.0785 244.14 0.0097 0.000 84 88 -0.13989 84 89 0.32234 85 88 0.56605 85 89 0.20622 3 Singlet-A 5.3220 232.97 0.0012 0.000 83 86 0.22497 84 86 0.66655 4 Singlet-A 5.3510 231.70 0.0239 0.000 83 86 0.66616 84 86 -0.22506 5 Singlet-A 5.3714 230.82 0.0004 0.000 85 87 0.70156 6 Singlet-A 5.5849 222.00 0.2329 0.000 84 88 -0.25682 85 88 -0.24642 85 89 0.60001 7 Singlet-A 5.8300 212.67 0.0011 0.000 85 90 0.45128 85 91 0.33219 85 92 0.38397 85 93 0.12145 8 Singlet-A 5.9979 206.71 0.0010 0.000 84 87 0.70415 9 Singlet-A 6.0647 204.44 0.0022 0.000 85 90 -0.41413 85 92 0.24587 85 93 0.48036 85 94 0.11413 10 Singlet-A 6.1881 200.36 0.0033 0.000 82 86 -0.20278 83 87 0.67318 PT35595.100S 2024-10-28T21:25:04.000 -101.56178 -19.14638 -14.46252 -14.43933 -14.39893 -10.31344 -10.29335 -10.25377 -10.24436 -10.24212 -10.19556 -10.19422 -10.19331 -10.19273 -10.18855 -10.18789 -10.18526 -10.18013 -10.16859 -10.16711 -10.16148 -10.16112 -9.47634 -7.24075 -7.23128 -7.23096 -1.15721 -1.05181 -0.99971 -0.91493 -0.90102 -0.86434 -0.84976 -0.79728 -0.79323 -0.76693 -0.75674 -0.72071 -0.71080 -0.69597 -0.68938 -0.66174 -0.64570 -0.63197 -0.62870 -0.59881 -0.58804 -0.56112 -0.55069 -0.53871 -0.52029 -0.51550 -0.51172 -0.49926 -0.48910 -0.48254 -0.46953 -0.45702 -0.45068 -0.44062 -0.43836 -0.43396 -0.42624 -0.42091 -0.41729 -0.40562 -0.39690 -0.38642 -0.38409 -0.37868 -0.37381 -0.37180 -0.36326 -0.35860 -0.35195 -0.34691 -0.33794 -0.33261 -0.32865 -0.32535 -0.31877 -0.31646 -0.28726 -0.27442 -0.25199 -0.06183 -0.03697 -0.03268 -0.02885 -0.01085 -0.00028 0.00244 0.00383 0.00689 0.01925 0.02150 0.02561 0.02640 0.03095 0.03139 0.04235 0.04483 0.04666 0.04682 0.05075 0.05684 0.05949 0.06385 0.06694 0.06774 0.07101 0.07558 0.08235 0.08602 0.08703 0.09160 0.09294 0.09817 0.10273 0.10501 0.10853 0.11103 0.11412 0.11563 0.11640 0.12186 0.12441 0.12869 0.13032 0.13392 0.13552 0.13895 0.14026 0.14093 0.14765 0.15071 0.15441 0.15634 0.15854 0.16061 0.16427 0.16536 0.17043 0.17119 0.17579 0.17865 0.18099 0.18171 0.18425 0.18754 0.18968 0.19264 0.19690 0.19874 0.19903 0.20256 0.20689 0.20821 0.21011 0.21329 0.21515 0.21621 0.22234 0.22345 0.22423 0.22636 0.22733 0.23059 0.23432 0.23673 0.23993 0.24309 0.24672 0.25089 0.25470 0.25546 0.25865 0.26069 0.26602 0.26899 0.27247 0.27325 0.27582 0.27826 0.28219 0.28445 0.28771 0.29136 0.29302 0.29760 0.29998 0.30323 0.30774 0.30858 0.31487 0.31850 0.32130 0.32301 0.32954 0.33154 0.33453 0.34409 0.34594 0.35011 0.35220 0.36071 0.36427 0.36731 0.37165 0.37970 0.38587 0.38756 0.39573 0.39945 0.40715 0.40825 0.41070 0.42330 0.43254 0.43945 0.44907 0.45416 0.45731 0.46287 0.46947 0.48643 0.49146 0.49650 0.50405 0.51183 0.52145 0.52513 0.53539 0.53951 0.54314 0.54430 0.54943 0.55774 0.56720 0.57093 0.57537 0.57694 0.58244 0.58741 0.59263 0.60118 0.60801 0.61192 0.61784 0.62529 0.63012 0.63721 0.63993 0.64264 0.65364 0.65640 0.66127 0.66563 0.66780 0.67150 0.67760 0.68371 0.68740 0.69096 0.69520 0.69752 0.70369 0.70653 0.70813 0.71163 0.71896 0.71983 0.72156 0.73381 0.73738 0.74154 0.74798 0.75100 0.75733 0.75992 0.76688 0.77457 0.77907 0.78469 0.79038 0.79124 0.80149 0.80654 0.81160 0.81724 0.81832 0.83257 0.83807 0.84808 0.85293 0.85757 0.85947 0.86223 0.86524 0.86841 0.87097 0.88479 0.88917 0.90132 0.90948 0.91222 0.91758 0.93629 0.94491 0.94725 0.95219 0.96059 0.96589 0.97134 0.98596 0.99513 1.00666 1.01650 1.01983 1.02727 1.03975 1.04319 1.05596 1.07165 1.07916 1.08384 1.09293 1.10126 1.11218 1.11630 1.13112 1.14359 1.14926 1.15983 1.17267 1.17968 1.19385 1.21153 1.21522 1.22458 1.24672 1.25970 1.26555 1.26896 1.27973 1.28539 1.29464 1.30968 1.31226 1.34156 1.34640 1.35407 1.37328 1.38671 1.40073 1.41631 1.43350 1.45322 1.46356 1.47128 1.48545 1.49317 1.50413 1.50939 1.51107 1.51522 1.52690 1.53250 1.53851 1.54604 1.55333 1.56018 1.56334 1.57317 1.57916 1.58711 1.58915 1.59689 1.60756 1.61180 1.61511 1.62040 1.62267 1.63439 1.64333 1.64537 1.65218 1.65795 1.66610 1.67419 1.68479 1.68749 1.69096 1.69745 1.70415 1.71532 1.71638 1.72301 1.72789 1.73541 1.74774 1.76094 1.76796 1.77394 1.77488 1.78728 1.79458 1.80498 1.80874 1.81720 1.82190 1.83355 1.83500 1.84832 1.85014 1.87010 1.88384 1.89409 1.89875 1.90242 1.90786 1.92871 1.93535 1.94340 1.94741 1.95899 1.96457 1.96723 1.98527 1.98958 1.99384 2.00524 2.01676 2.03175 2.04468 2.04949 2.05828 2.07422 2.07928 2.11225 2.11609 2.11898 2.13829 2.15138 2.16110 2.16463 2.16802 2.18482 2.19571 2.21392 2.21442 2.21940 2.23842 2.24673 2.25712 2.26642 2.27277 2.27974 2.28130 2.30066 2.30669 2.32261 2.32842 2.35676 2.36006 2.36304 2.37834 2.40603 2.41474 2.42200 2.42956 2.44859 2.45410 2.46456 2.47392 2.48679 2.49421 2.50312 2.50750 2.51917 2.52741 2.53816 2.54459 2.55000 2.55817 2.56395 2.57822 2.59044 2.60063 2.61943 2.62237 2.62910 2.64095 2.64548 2.65633 2.65917 2.67374 2.67599 2.69012 2.69188 2.69728 2.70879 2.72115 2.72674 2.73788 2.74742 2.75728 2.76488 2.76806 2.77816 2.78038 2.79949 2.81735 2.82290 2.82683 2.83038 2.84057 2.85408 2.86139 2.86733 2.88455 2.88801 2.89105 2.90289 2.92009 2.92522 2.93056 2.93667 2.94769 2.96390 2.96585 2.97898 3.01384 3.01824 3.03170 3.05343 3.07853 3.08912 3.11276 3.12024 3.13925 3.14202 3.15108 3.16002 3.16576 3.18840 3.22241 3.23940 3.25572 3.29140 3.31170 3.33789 3.36171 3.38004 3.41754 3.44527 3.45925 3.46730 3.49636 3.54137 3.54920 3.60201 3.64042 3.65259 3.66959 3.68662 3.70163 3.79604 3.79948 3.80769 3.81609 3.82555 3.83364 3.83963 3.85517 3.86151 3.89419 3.90070 3.95756 3.98684 3.99685 4.04508 4.11698 4.14046 4.14722 4.15081 4.16160 4.18910 4.30221 4.33047 4.35810 4.41964 4.42432 4.54239 4.74492 4.83338 4.88550 5.00849 5.19238 5.44341 5.46776 5.67579 9.77016 23.56497 23.74471 23.81342 23.85587 23.89495 23.90184 23.90730 23.92337 23.94704 23.95232 23.95538 23.98737 24.00443 24.01180 24.06550 24.08935 24.16996 25.82763 26.11444 26.59342 35.44886 35.49619 35.62407 49.96873 215.76148 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 45 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 H 0.335457 -0.256784 0.190921 -0.119521 -0.188331 0.288097 0.539150 0.061431 -1.007616 -0.184866 -0.767615 -0.456367 -0.489129 -0.612246 0.311929 0.174336 -0.331350 -0.380707 -0.876893 -0.663612 0.037683 0.833229 0.183255 0.170674 0.175516 0.176784 0.173855 0.230315 0.256457 0.177700 0.192680 0.166241 0.162390 0.165680 0.164497 0.164209 0.159352 0.302662 0.243119 0.153581 0.152438 0.178793 0.178898 0.218866 0.414843 1.00000 13.6822 10.2352 3.4626 17.4342 -129.3989 -83.0805 -123.8222 24.8468 7.2810 7.5236 -17.2984 29.0201 -11.7217 24.8468 7.2810 7.5236 220.6032 227.9967 32.9172 138.3489 67.4410 14.1905 4.2035 21.4104 36.4295 39.5806 -8733.0584 -1851.9823 -833.5933 203.1752 73.2924 504.1819 117.4524 62.0155 20.0004 -1634.0235 -1421.6340 -551.7006 66.0257 110.3287 58.7119 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 APULGAR 2024-10-28T00:00:00.000 0 Electronic spectrum metconazole_trans CONF14 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5170123 RMSD=4.274e-09 PG=C01 [X(C17H23Cl1N3O1)] 0 -4.8461081417 -3.6537497252 -0.7582352553 0 2.01399704 0.947736981 2.0447700155 0 1.373915639 2.8516819269 0.0358940116 0 0.742288046 3.3293316305 -1.0786798171 0 -0.0232376675 4.3022161766 0.7302232532 0 2.1591189659 0.5292205204 0.6828480969 0 3.3626461215 -0.472535302 0.4459290027 0 0.9451832843 -0.2939866569 0.17766908 0 2.9977934643 -1.12123588 -0.9175803354 0 1.4621040953 -0.9797828706 -1.0985115647 0 2.4350914221 1.835889705 -0.0804213728 0 -0.4089904964 0.4180072737 0.024785443 0 3.3804264515 -1.5400411019 1.559578906 0 4.745665002 0.1916985825 0.4221619422 0 -1.536602551 -0.5704268994 -0.1701885233 0 0.9213240714 3.4419620234 1.1291057869 0 -2.0620570497 -0.8250874528 -1.4405444952 0 -2.0538338782 -1.285423715 0.9165938049 0 -3.0736933817 -1.7656878075 -1.6320838204 0 -3.064837953 -2.2288778968 0.7488508809 0 -0.1078983622 4.2107720349 -0.6296210499 0 -3.561766722 -2.4583159676 -0.5304600475 0 0.7990460295 -1.0611457832 0.9455204568 0 3.3214108416 -2.1639872811 -0.9420606148 0 3.522338028 -0.6097216068 -1.7287531813 0 1.2347933917 -0.3573525237 -1.9691663906 0 0.9672438682 -1.9388463603 -1.2586919962 0 2.5576729894 1.6597622665 -1.1457331931 0 3.3401234812 2.2977785187 0.3084145547 0 -0.384751768 1.095282487 -0.8299401794 0 -0.6065248835 1.0146739008 0.921188302 0 4.1687788547 -2.2660702663 1.3443298055 0 3.6004035714 -1.0962319241 2.5349550466 0 2.4425747978 -2.0951269837 1.6357946801 0 4.9388301577 0.7399443993 1.3500124381 0 5.5185603206 -0.5765976429 0.3262794361 0 4.8717926473 0.8771508387 -0.4190986049 0 1.7246900771 0.1988337562 2.5804535775 0 1.2480824881 3.2540838178 2.1366949237 0 -1.6786786905 -0.2835734075 -2.2988382165 0 -1.6650133824 -1.1044677098 1.9136973879 0 -3.4727280177 -1.9535755491 -2.6212557093 0 -3.4602091114 -2.7733722932 1.5975782008 0 -0.7852138238 4.7914955326 -1.2339412128 0 -0.5669703367 4.9090366541 1.3361865288 Gaussian 16 28-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H23ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-4.8461,-3.6538,-.7582;2.014,.9477,2.0448;1.3739,2.8517,.0359;.7423,3.3293,-1.0787;-.0232,4.3022,.7302;2.1591,.5292,.6828;3.3626,-.4725,.4459;.9452,-.294,.1777;2.9978,-1.1212,-.9176;1.4621,-.9798,-1.0985;2.4351,1.8359,-.0804;-.409,.418,.0248;3.3804,-1.54,1.5596;4.7457,.1917,.4222;-1.5366,-.5704,-.1702;.9213,3.442,1.1291;-2.0621,-.8251,-1.4405;-2.0538,-1.2854,.9166;-3.0737,-1.7657,-1.6321;-3.0648,-2.2289,.7489;-.1079,4.2108,-.6296;-3.5618,-2.4583,-.5305;.799,-1.0611,.9455;3.3214,-2.164,-.9421;3.5223,-.6097,-1.7288;1.2348,-.3574,-1.9692;.9672,-1.9388,-1.2587;2.5577,1.6598,-1.1457;3.3401,2.2978,.3084;-.3848,1.0953,-.8299;-.6065,1.0147,.9212;4.1688,-2.2661,1.3443;3.6004,-1.0962,2.535;2.4426,-2.0951,1.6358;4.9388,.7399,1.35;5.5186,-.5766,.3263;4.8718,.8772,-.4191;1.7247,.1988,2.5805;1.2481,3.2541,2.1367;-1.6787,-.2836,-2.2988;-1.665,-1.1045,1.9137;-3.4727,-1.9536,-2.6213;-3.4602,-2.7734,1.5976;-.7852,4.7915,-1.2339;-.567,4.909,1.3362; oldchk=opt-b3lyp-pople.chk #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_trans CONF14 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 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 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1205 A 1073 A 1073 1546 1205 85 85 1989.2653313579 45 45 45 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 -0.0557909503 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.723048 0.000000 9.035484 2.840826 0.000000 8.949653 4.128580 1.367252 0.000000 9.421942 4.138948 2.130300 2.191954 0.000000 8.285359 1.432148 2.535532 3.598752 4.358947 0.000000 8.885594 2.528304 3.895330 4.862602 5.860314 1.583705 0.000000 6.760398 2.484010 3.177915 3.840314 4.729507 1.551295 2.438846 0.000000 8.244138 3.744866 4.396609 4.992075 6.423061 2.447193 1.553412 2.469235 0.000000 6.859987 3.728289 3.996846 4.368867 5.783600 2.436424 2.500931 1.538233 1.552767 0.000000 9.143929 2.341490 1.473586 2.468293 3.575373 1.538222 2.542878 2.612051 3.124430 3.148210 0.000000 6.072919 3.198722 3.016894 3.319471 3.966551 2.653413 3.898162 1.537562 3.855321 2.591642 3.179664 0.000000 8.804311 2.879510 5.063095 6.134409 6.812102 2.557751 1.542758 3.064757 2.541284 3.325552 3.870422 4.533125 0.000000 10.401102 3.265955 4.312007 5.303234 6.303466 2.621469 1.534442 3.839183 2.563935 3.803497 2.880053 5.174901 2.481233 0.000000 4.561305 4.451699 4.497156 4.607257 5.181087 3.949083 4.938808 2.521247 4.628470 3.165691 4.644650 1.512126 5.301832 6.355989 0.000000 9.336726 2.872896 1.322264 2.217895 1.338410 3.196145 4.663697 3.855271 5.415111 4.980617 2.516727 3.483326 5.572508 5.068488 4.881479 0.000000 4.027135 5.648410 5.244465 5.025385 5.929440 4.915412 5.754171 3.456035 5.095418 3.544098 5.399544 2.534779 6.255600 7.130821 1.398127 5.806150 0.000000 4.026266 4.775671 5.444331 5.752859 5.948090 4.593097 5.497324 3.243927 5.376811 4.063974 5.557615 2.530318 5.478088 6.975639 1.399944 5.589714 2.401682 0.000000 2.733101 6.838605 6.624461 6.389616 7.190635 6.165050 6.885989 4.646771 6.147258 4.634199 6.762080 3.822876 7.203700 8.318272 2.434838 7.120671 1.394570 2.786849 0.000000 2.733952 6.129017 6.784020 6.980528 7.204642 5.907723 6.670011 4.488911 6.384306 5.046404 6.889068 3.818874 6.532473 8.183512 2.435282 6.942082 2.787409 1.392973 2.425587 0.000000 9.182477 4.722521 2.117973 1.304380 1.365542 4.518381 5.927466 4.696121 6.177261 5.443035 3.522568 3.860566 7.073391 6.388762 5.011201 2.177955 5.462254 6.032049 6.746773 7.218917 0.000000 1.769315 7.022973 7.271712 7.233415 7.734036 6.567041 7.269398 5.049591 6.705630 5.267639 7.389523 4.303665 7.307909 8.771744 2.791990 7.593783 2.396835 2.396561 1.389793 1.391480 7.511043 0.000000 6.441440 2.592309 4.058093 4.834966 5.430300 2.109042 2.677331 1.095210 2.882576 2.150426 3.481669 2.120141 2.696281 4.173646 2.634552 4.508507 3.732953 2.861828 4.705160 4.041272 5.576445 4.811163 0.000000 8.304309 4.507030 5.468644 6.070181 7.469605 3.353300 2.188430 3.224462 1.092089 2.209941 4.186526 4.638683 2.578952 3.072273 5.170640 6.440250 5.569817 5.754974 6.444543 6.606630 7.245367 6.901752 3.337895 0.000000 8.957617 4.352039 4.439709 4.864917 6.537951 2.995226 2.184849 3.221158 1.093067 2.186027 3.143265 4.425660 3.420345 2.601007 5.293727 5.598997 5.595973 6.208714 6.697256 7.221570 6.133830 7.418743 3.843415 1.753567 0.000000 7.022105 4.292098 3.786492 3.824548 5.530002 2.945093 3.220824 2.167208 2.190324 1.094134 3.133430 2.697972 4.295874 4.283238 3.310945 4.912468 3.371563 4.472583 4.545337 5.420060 4.946207 5.430554 3.029951 2.944970 2.313947 0.000000 6.081646 4.510091 4.979006 5.276050 6.624779 3.358794 3.285385 2.183846 2.215395 1.091030 4.218001 3.015973 3.731641 4.651984 3.053958 5.887001 3.232676 3.779648 4.061844 4.513539 6.274509 4.616504 2.378487 2.386010 2.918225 1.754275 0.000000 9.121378 3.313891 2.053825 2.467302 4.142810 2.186476 2.779939 2.858085 2.824838 2.858269 1.086709 3.422450 4.270173 3.066075 4.763247 3.320959 5.253884 5.847504 6.609276 7.093913 3.725492 7.401667 3.856093 3.904592 2.533979 2.548883 3.936014 0.000000 10.177073 2.568298 2.060837 3.120398 3.938006 2.159345 2.773816 3.531300 3.648275 4.030981 1.087942 4.203551 4.036818 2.534573 5.677862 2.798800 6.480332 6.504152 7.836730 7.855452 4.053185 8.423790 4.259736 4.633723 3.554829 4.082831 5.102487 1.770265 0.000000 6.516299 3.746962 2.632018 2.514571 3.584582 3.013342 4.257803 2.171191 4.045027 2.790861 3.010281 1.090800 5.179894 5.357742 2.129934 3.324244 2.621834 3.391751 4.007367 4.552525 3.134175 4.776105 3.033780 4.936705 4.356633 2.455791 3.349277 3.012678 4.076340 0.000000 6.526003 2.852026 2.842620 3.343114 3.344342 2.818024 4.265206 2.161761 4.575401 3.512303 3.305911 1.094792 4.778064 5.438038 2.137450 2.875636 3.328825 2.717568 4.509604 4.073528 3.587294 4.785645 2.507040 5.385561 5.168013 3.691485 3.993984 3.834117 4.194983 1.766956 0.000000 9.360268 3.932208 5.976174 6.994307 7.816170 3.505701 2.161884 3.954969 2.792506 3.866277 4.675646 5.468221 1.093138 2.687716 6.141689 6.570686 6.975333 6.313916 7.846198 7.258181 8.008492 7.956955 3.600832 2.440499 3.550382 4.819827 4.139157 4.920187 4.752737 6.063067 5.809118 0.000000 9.419637 2.633396 5.175768 6.388489 6.747672 2.854767 2.193070 3.640136 3.504820 4.217578 4.098229 4.966801 1.093945 2.726588 5.829503 5.454272 6.923986 5.884326 7.896579 6.992746 7.206271 7.908775 3.221046 3.647955 4.292085 5.140930 4.694176 4.714897 4.067497 5.657448 4.975783 1.763281 0.000000 7.828511 3.099994 5.307790 6.299532 6.915655 2.806360 2.212491 2.759061 2.788630 3.111550 4.289329 4.128271 1.092472 3.465069 4.628190 5.764572 5.600765 4.624993 6.420029 5.579978 7.169476 6.393488 2.060772 2.724414 3.833080 4.180232 3.252549 4.674328 4.676019 4.924666 4.413449 1.758964 1.773936 0.000000 10.931344 3.013389 4.346833 5.496766 6.139710 2.866410 2.184452 4.288662 3.517612 4.586977 3.084792 5.518972 2.769634 1.094894 6.779330 4.846654 7.697334 7.292964 8.909075 8.557687 6.437007 9.274977 4.532698 4.037631 3.647855 5.093221 5.454792 3.569975 2.463257 5.763591 5.568692 3.103085 2.562619 3.788218 0.000000 10.866066 4.190319 5.386604 6.327952 7.394425 3.554690 2.161738 4.584510 2.863230 4.318266 3.936151 6.017973 2.649692 1.094002 7.072612 6.158566 7.787758 7.628372 8.892466 8.751190 7.449140 9.312744 4.784565 2.992651 2.865163 4.864956 5.008227 3.991864 3.606653 6.243486 6.356314 2.390116 2.971127 3.671845 1.765616 0.000000 10.727612 3.773940 4.042392 4.847788 6.083859 2.948549 2.201692 4.140768 2.784584 3.941545 2.640340 5.319259 3.461525 1.092462 6.574570 4.957963 7.212436 7.377337 8.460891 8.602420 5.996222 9.069877 4.712371 3.453360 2.397293 4.141796 4.886743 2.548652 2.212119 5.277086 5.641564 3.672022 3.773209 4.354092 1.775690 1.757066 0.000000 8.316528 0.965148 3.692618 4.914711 4.828701 1.974535 2.773055 2.573689 3.949635 3.872063 3.203885 3.336476 2.609087 3.712757 4.335184 3.642758 5.617499 4.387333 6.680516 5.673458 5.455145 6.684673 2.262161 4.532168 4.738625 4.609597 4.458973 4.088110 3.489607 4.109033 2.975453 3.684742 2.279817 2.582633 3.483889 4.480630 4.400191 0.000000 9.655980 2.431936 2.142691 3.255783 2.166333 3.220021 4.606274 4.064275 5.615470 5.332729 2.887191 3.905046 5.278597 4.954887 5.263370 1.075781 6.355573 5.744426 7.620994 7.112683 3.225901 7.929683 4.499082 6.567566 5.919706 5.468157 6.210801 3.877012 2.938327 4.015905 3.151505 6.295269 4.961580 5.503796 4.534466 6.015705 5.031219 3.123881 0.000000 4.874849 5.832573 4.959751 4.516962 5.739788 4.927451 5.743206 3.608026 4.947620 3.433658 5.131920 2.739261 6.485417 6.992991 2.152585 5.691259 1.084843 3.388724 2.141796 3.872216 5.045075 3.376787 4.155671 5.511597 5.242322 2.932993 3.289793 4.801342 6.216874 2.394400 3.633666 7.169081 7.203796 5.978946 7.625820 7.666639 6.912986 5.968511 6.383957 0.000000 4.874159 4.214717 5.330324 5.865833 5.773064 4.336809 5.275513 3.237870 5.455106 4.343710 5.425225 2.731943 5.076572 6.708317 2.155057 5.289116 3.389194 1.085423 3.872229 2.140251 6.094657 3.377053 2.647798 5.843147 6.357738 4.903437 4.205832 5.901878 6.261278 3.742395 2.568313 5.975503 5.301947 4.234491 6.879705 7.375790 7.217935 3.692323 5.247173 4.291796 0.000000 2.871865 7.764893 7.323995 6.932172 7.890901 6.985634 7.636979 5.486908 6.742622 5.255434 7.464464 4.691740 8.038415 9.022559 3.416052 7.904728 2.158137 3.869892 1.083047 3.405846 7.299854 2.152700 5.636167 7.001735 7.178680 5.013373 4.644367 7.183252 8.548212 4.694672 5.438247 8.614879 8.794927 7.289261 9.684025 9.561762 9.082595 7.661841 8.487866 2.472139 4.955261 0.000000 2.871522 6.634272 7.579502 7.878219 7.913850 6.581846 7.291879 5.250807 7.124702 5.891946 7.669129 4.687058 6.951032 8.803955 3.417343 7.618903 3.870508 2.157689 3.405222 1.083112 8.060811 2.153630 4.636610 7.267151 8.031303 6.371959 5.334515 7.961994 8.580387 5.506158 4.790648 7.650029 7.317358 5.941745 9.107609 9.330612 9.317487 6.056668 7.667391 4.955301 2.471417 4.297765 0.000000 9.382927 5.775812 3.168154 2.120210 2.162856 5.523601 6.909177 5.554192 7.026494 6.194872 4.520684 4.566545 8.077417 7.381831 5.517823 3.212087 5.763594 6.569866 6.956458 7.642892 1.077589 7.795120 6.443085 8.082593 6.926254 5.579572 6.954799 4.581531 5.061215 3.739730 4.352114 8.999931 8.252488 8.128934 7.473725 8.425454 6.927322 6.476246 4.226005 5.261997 6.741221 7.392115 8.508838 0.000000 9.798925 4.780730 3.112958 3.168786 1.015415 5.200116 6.722779 5.540778 7.358749 6.687533 4.523647 4.681247 7.564552 7.163296 5.764883 2.100050 6.544135 6.384212 7.723098 7.585126 2.136052 8.168908 6.136913 8.386751 7.521502 6.473528 7.482026 5.145980 4.810443 4.389764 3.916612 8.597066 7.407247 7.629249 6.906183 8.255046 6.994088 5.383857 2.583428 6.435254 6.140151 8.438022 8.213316 2.582054 0.000000 C17H23ClN3O(1+) 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 0 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,20.2/rA:45nClONN2NCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;s5;/rC:-6.2174,-.2338,.0458;2.3467,-.4661,1.687;2.6175,1.6442,-.1955;2.2176,2.4886,-1.1937;2.3827,3.5565,.7134;2.0459,-.7716,.3205;2.4361,-2.2459,-.1065;.5242,-.7371,.0211;1.5894,-2.4599,-1.3912;.3892,-1.4772,-1.3206;2.8998,.2262,-.4803;-.2043,.6153,.0886;2.0038,-3.2393,.9918;3.9351,-2.4584,-.3561;-1.7059,.4375,.0816;2.7268,2.286,.9554;-2.4504,.6305,-1.086;-2.3815,.0344,1.2396;-3.83,.4279,-1.1085;-3.7589,-.173,1.2404;2.0776,3.6489,-.6145;-4.4673,.0258,.0593;.0793,-1.3602,.8042;1.2663,-3.5004,-1.4656;2.1944,-2.2539,-2.278;.4339,-.7583,-2.1441;-.5742,-1.9837,-1.3961;2.7567,.1075,-1.551;3.9509,.0736,-.2447;.0789,1.2391,-.7602;.0903,1.1388,1.0039;2.2121,-4.2575,.653;2.5646,-3.0803,1.9175;.9368,-3.1872,1.2206;4.526,-2.1939,.5268;4.1232,-3.5138,-.5746;4.3079,-1.8854,-1.2082;1.7635,-.9742,2.2642;3.0254,1.8598,1.897;-1.9503,.9435,-1.9963;-1.827,-.1197,2.1598;-4.3957,.5812,-2.0193;-4.2718,-.4811,2.1433;1.7674,4.5584,-1.102;2.3606,4.3059,1.3983; 0.3835101 0.1438570 0.1179026 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= 1073 RedAO= T EigKep= 1.24D-06 NBF= 1073 NBsUse= 1069 1.00D-06 EigRej= 9.55D-07 NBFU= 1069 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= 1183 1183 1183 1183 1183 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.52355750045 -1361.58060370317 -0.057046202718 -1361.58057236691 0.000031336265 -1361.58087293191 -0.000300565006 -1361.58090030059 -0.000027368671 -1361.58090386737 -0.000003566789 -1361.58090413535 -0.000000267973 -1361.58090415056 -0.000000015214 -1361.58090415289 -0.000000002325 -1361.58090415318 -0.000000000298 -1361.58090415306 0.000000000124 -1361.58090415306 0.000000000002 -1361.58090415 12 1.356056305702e+03 -7.145548014694e+03 2.438706540892e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412652691 LenY= 1411199461 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.58284 1.59159 1.59624 1.60352 1.61070 1.61817 1.61862 1.63423 1.63696 1.64115 1.64308 1.65010 1.65453 1.65738 1.66773 1.67290 1.67670 1.69009 1.69656 1.69850 1.70851 1.71625 1.72733 1.73083 1.73643 1.73945 1.74594 1.75066 1.75904 1.76297 1.77435 1.78229 1.79080 1.79573 1.80552 1.81764 1.82109 1.82842 1.84408 1.85777 1.85981 1.86382 1.87060 1.87748 1.88947 1.89917 1.90292 1.91588 1.91903 1.93210 1.94227 1.95056 1.95657 1.96157 1.97724 1.98180 1.98854 1.99176 1.99928 2.00204 2.00920 2.02181 2.02824 2.03133 2.04098 2.04483 2.05940 2.06266 2.07141 2.08172 2.08908 2.09286 2.10286 2.11038 2.11555 2.12410 2.12830 2.13505 2.14415 2.15358 2.15984 2.16527 2.17913 2.18497 2.19208 2.20485 2.20543 2.20992 2.21866 2.22390 2.23023 2.24305 2.25768 2.26223 2.26578 2.27536 2.28467 2.29057 2.30359 2.31634 2.32526 2.33379 2.33871 2.35265 2.36040 2.36447 2.37432 2.38222 2.38469 2.40778 2.41202 2.42310 2.43012 2.43894 2.44099 2.46314 2.46415 2.46557 2.49156 2.50333 2.50464 2.52898 2.53693 2.55427 2.56131 2.56271 2.57618 2.58954 2.59808 2.61108 2.62770 2.63932 2.64918 2.65728 2.66868 2.69241 2.69898 2.71315 2.73225 2.75067 2.77611 2.78369 2.79437 2.80027 2.80528 2.80933 2.81975 2.82448 2.83464 2.83749 2.84173 2.85138 2.86386 2.87022 2.87642 2.88648 2.88730 2.89007 2.89775 2.90309 2.90939 2.92161 2.92419 2.94345 2.94589 2.94937 2.96031 2.96619 2.96940 2.98253 2.98451 2.98712 2.99411 3.01015 3.01815 3.03259 3.03809 3.04810 3.04897 3.06449 3.06720 3.07805 3.08195 3.09181 3.10654 3.11008 3.12152 3.12498 3.13005 3.13709 3.14038 3.15259 3.15936 3.16034 3.17079 3.18007 3.18565 3.19213 3.20167 3.20658 3.21661 3.22381 3.23429 3.23763 3.25098 3.25818 3.26245 3.26698 3.27009 3.28064 3.28873 3.29208 3.29706 3.29814 3.31806 3.31964 3.33583 3.33793 3.34516 3.35045 3.35589 3.36912 3.37243 3.37423 3.37962 3.38450 3.39222 3.39700 3.40583 3.41777 3.42191 3.44079 3.44344 3.44663 3.45267 3.46432 3.47397 3.48209 3.49228 3.50328 3.50508 3.52366 3.53564 3.53995 3.54244 3.55854 3.56631 3.57414 3.57711 3.59208 3.59858 3.60419 3.61342 3.61727 3.63612 3.64474 3.64913 3.65949 3.67448 3.67745 3.68767 3.69341 3.71066 3.71858 3.72609 3.73266 3.73798 3.74657 3.76108 3.77081 3.77672 3.79239 3.79558 3.80999 3.82139 3.82994 3.84095 3.84705 3.85719 3.86074 3.86907 3.87929 3.89077 3.90437 3.91247 3.91951 3.92925 3.94613 3.95225 3.95704 3.98250 3.98861 4.00041 4.00589 4.01304 4.01732 4.02338 4.02799 4.04340 4.05252 4.06163 4.06953 4.07663 4.09213 4.10048 4.12041 4.13475 4.14343 4.15020 4.16949 4.18364 4.18957 4.20171 4.20838 4.22170 4.23524 4.24338 4.24784 4.26438 4.27054 4.27398 4.27978 4.29691 4.31165 4.32418 4.32704 4.33376 4.34417 4.35284 4.35968 4.37039 4.37281 4.38030 4.38474 4.38934 4.39597 4.40245 4.40814 4.42179 4.42493 4.43403 4.43714 4.45866 4.46559 4.48198 4.49038 4.49793 4.50518 4.51278 4.52021 4.52969 4.53791 4.54344 4.54845 4.55400 4.57163 4.57923 4.58862 4.59874 4.60935 4.61483 4.61833 4.62510 4.63125 4.64594 4.65107 4.66837 4.68350 4.69153 4.70319 4.70877 4.73223 4.73939 4.75238 4.75520 4.78179 4.78868 4.80196 4.81728 4.82848 4.83584 4.84155 4.84529 4.85080 4.86351 4.86823 4.88345 4.89858 4.90310 4.92337 4.92797 4.93865 4.96842 4.97760 4.99145 5.01647 5.02270 5.03902 5.05529 5.08696 5.09186 5.12194 5.12903 5.15290 5.16998 5.18633 5.20150 5.22813 5.24867 5.26280 5.28702 5.33396 5.35654 5.37404 5.41876 5.42502 5.43727 5.44961 5.47134 5.49964 5.52476 5.53097 5.55524 5.56908 5.60380 5.61338 5.66570 5.68730 5.73978 5.77422 5.78079 5.80473 5.82698 5.83026 5.83936 5.84966 5.86357 5.87365 5.89530 5.90394 5.91248 5.92999 5.94378 5.95087 5.95957 6.01843 6.02854 6.06435 6.15885 6.18362 6.20551 6.40362 6.54441 6.58524 6.61279 6.67698 7.08482 7.11772 7.13540 7.14098 7.18310 7.19220 7.20527 7.21037 7.23957 7.24975 7.25939 7.27051 7.28584 7.30368 7.30678 7.31655 7.32195 7.33562 7.35264 7.36621 7.37477 7.37788 7.38926 7.40672 7.42073 7.43032 7.43585 7.45242 7.47039 7.49729 7.50373 7.52744 7.53849 7.54795 7.57606 7.60111 7.61413 7.62432 7.66287 7.67896 7.69707 7.71394 7.74942 7.76295 7.80084 7.82014 7.83895 7.85728 7.86139 7.86567 7.87703 7.88611 7.90703 7.91839 7.93431 7.94859 7.95184 7.96204 8.01359 8.01732 8.02753 8.05533 8.08445 8.10850 8.14361 8.18119 8.19785 8.23498 8.27733 8.30977 8.31640 8.34235 8.36766 8.39116 8.43388 8.45405 8.48741 8.56693 8.61084 8.70463 8.73826 8.80701 8.84205 8.88338 9.27074 9.36709 10.01880 10.16234 10.34349 10.44033 10.47825 10.49597 10.58367 10.60917 10.72708 10.75171 10.96061 10.97815 11.17746 11.23145 11.46745 12.28541 14.52293 14.54770 14.57131 14.90134 15.13075 24.00626 24.32880 24.39660 24.43535 24.45143 24.46722 24.48502 24.53298 24.55134 24.65757 24.95323 24.95658 24.99200 25.09925 25.35769 25.39577 25.77766 26.02976 27.05912 28.09245 36.09838 36.21789 36.30422 50.33692 216.02957 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 45 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 H -0.341518 -0.819603 -0.220696 -0.582194 -0.758263 0.874785 -0.502279 -0.545790 -0.238596 -0.088292 0.201150 -0.266018 -0.533407 -0.331974 0.767815 0.675114 -0.203964 -0.226896 -0.768028 -0.932927 0.605784 1.096210 0.136592 0.140011 0.149415 0.168548 0.149319 0.159897 0.210023 0.194122 0.164172 0.165555 0.157413 0.168413 0.150504 0.157846 0.173690 0.294621 0.275552 0.153710 0.150714 0.162909 0.162122 0.239405 0.255037 1.00000 13.7194 10.2693 3.4473 17.4804 -129.0463 -82.9553 -123.6505 24.8826 7.3052 7.5198 -17.1623 28.9288 -11.7665 24.8826 7.3052 7.5198 222.3004 228.2607 32.7486 137.3415 68.4222 14.5546 4.9096 21.6077 36.1137 39.0161 -8725.6639 -1853.7662 -834.2786 204.0475 74.7706 505.3589 116.5028 61.8681 20.1363 -1628.7477 -1418.9264 -551.2917 65.9312 109.0680 59.3344 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ22 APULGAR 2024-10-28T00:00:00.000 0 Single Point metconazole_trans CONF14 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5809042 RMSD=3.225e-09 Dipole=1.9558864,6.3674669,1.7108942 Quadrupole=-19.3308364,27.8888496,-8.5580132,-10.1563122,-0.4008304,6.1876315 PG=C01 [X(C17H23Cl1N3O1)] 0 -4.8461081417 -3.6537497252 -0.7582352553 0 2.01399704 0.947736981 2.0447700155 0 1.373915639 2.8516819269 0.0358940116 0 0.742288046 3.3293316305 -1.0786798171 0 -0.0232376675 4.3022161766 0.7302232532 0 2.1591189659 0.5292205204 0.6828480969 0 3.3626461215 -0.472535302 0.4459290027 0 0.9451832843 -0.2939866569 0.17766908 0 2.9977934643 -1.12123588 -0.9175803354 0 1.4621040953 -0.9797828706 -1.0985115647 0 2.4350914221 1.835889705 -0.0804213728 0 -0.4089904964 0.4180072737 0.024785443 0 3.3804264515 -1.5400411019 1.559578906 0 4.745665002 0.1916985825 0.4221619422 0 -1.536602551 -0.5704268994 -0.1701885233 0 0.9213240714 3.4419620234 1.1291057869 0 -2.0620570497 -0.8250874528 -1.4405444952 0 -2.0538338782 -1.285423715 0.9165938049 0 -3.0736933817 -1.7656878075 -1.6320838204 0 -3.064837953 -2.2288778968 0.7488508809 0 -0.1078983622 4.2107720349 -0.6296210499 0 -3.561766722 -2.4583159676 -0.5304600475 0 0.7990460295 -1.0611457832 0.9455204568 0 3.3214108416 -2.1639872811 -0.9420606148 0 3.522338028 -0.6097216068 -1.7287531813 0 1.2347933917 -0.3573525237 -1.9691663906 0 0.9672438682 -1.9388463603 -1.2586919962 0 2.5576729894 1.6597622665 -1.1457331931 0 3.3401234812 2.2977785187 0.3084145547 0 -0.384751768 1.095282487 -0.8299401794 0 -0.6065248835 1.0146739008 0.921188302 0 4.1687788547 -2.2660702663 1.3443298055 0 3.6004035714 -1.0962319241 2.5349550466 0 2.4425747978 -2.0951269837 1.6357946801 0 4.9388301577 0.7399443993 1.3500124381 0 5.5185603206 -0.5765976429 0.3262794361 0 4.8717926473 0.8771508387 -0.4190986049 0 1.7246900771 0.1988337562 2.5804535775 0 1.2480824881 3.2540838178 2.1366949237 0 -1.6786786905 -0.2835734075 -2.2988382165 0 -1.6650133824 -1.1044677098 1.9136973879 0 -3.4727280177 -1.9535755491 -2.6212557093 0 -3.4602091114 -2.7733722932 1.5975782008 0 -0.7852138238 4.7914955326 -1.2339412128 0 -0.5669703367 4.9090366541 1.3361865288