Gaussian 16 GINC-HAMILTON08 APULGAR Optimization metconazole_trans CONF26 octanol EM64L-G16RevC.01 23-Dec-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.462,-2.6778,-.1124;2.3796,1.1899,1.7429;1.6953,2.5939,-.5688;1.4106,3.2965,.5303;.5684,4.371,-1.1594;2.1957,.4113,.5605;3.1822,-.7971,.567;.7658,-.2228,.56;2.4257,-1.7832,1.4658;.9755,-1.6875,1.0058;2.5175,1.3826,-.5729;-.0393,-.1292,-.745;4.5626,-.4578,1.117;3.3526,-1.3978,-.832;-1.3944,-.768,-.6061;1.1796,3.2755,-1.5806;-2.4012,-.1341,.1198;-1.6782,-2.0033,-1.1792;-3.6509,-.7115,.2778;-2.9236,-2.599,-1.033;.7225,4.3571,.1543;-3.9015,-1.9461,-.302;.1867,.3109,1.3198;2.5235,-1.4938,2.5174;2.8277,-2.7951,1.3894;.8087,-2.3644,.1651;.2693,-1.9823,1.7818;2.3612,.9314,-1.5494;3.5604,1.7002,-.5124;.5041,-.6068,-1.5631;-.1887,.9136,-1.0294;5.1938,-1.3484,1.0973;5.0704,.3035,.5199;4.5322,-.1095,2.1489;2.4102,-1.6177,-1.3343;3.932,-.7462,-1.489;3.9007,-2.3386,-.7582;2.0972,.6928,2.52;1.2658,2.9413,-2.6026;-2.2135,.8341,.5698;1.6779,2.9131,1.442;-4.4195,-.2013,.8431;-3.1235,-3.5597,-1.4888;.3517,5.0881,.8549;-.919,-2.5155,-1.7578; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600383/Gau-1713898.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600383/" 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 CONF26 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 41 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 45 22 42 22 43 44 1.7339 1.4276 0.9648 1.3351 1.464 1.3245 1.319 1.0245 1.3232 1.3228 1.5599 1.5642 1.5271 1.5338 1.5242 1.5321 1.5453 1.5361 1.0944 1.5245 1.0951 1.0915 1.0922 1.0898 1.087 1.0918 1.5046 1.0921 1.0912 1.0918 1.0926 1.0896 1.0903 1.0917 1.0913 1.3937 1.3911 1.0788 1.3857 1.0841 1.3883 1.0833 1.3868 1.0819 1.3845 1.0819 1.0783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 41 41 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 45 45 22 42 42 22 43 43 5 44 44 19 20 20 110.3861 123.8809 105.9605 129.9665 107.4431 118.69 133.6759 104.6891 109.7293 109.8267 103.9224 105.3138 111.2549 116.7635 100.8688 113.6932 111.7309 112.2327 109.7482 108.4236 105.0758 117.0424 106.6034 111.962 109.4983 106.426 104.596 110.411 111.9219 110.9861 112.7944 106.2251 105.9999 110.1579 111.956 109.7956 112.6136 106.3538 113.9427 105.3787 107.1987 111.8626 110.192 107.9365 111.5745 110.4245 110.5764 109.3664 107.8479 106.9049 109.602 112.2631 112.8071 106.8465 107.0964 107.9257 113.8039 111.9964 109.3937 107.5762 106.94 106.778 120.3732 121.5171 118.1064 111.2715 122.2165 126.5113 121.4252 119.8247 118.7492 121.3793 119.7989 118.8209 119.0925 120.2487 120.6583 119.1333 120.1554 120.7111 110.6273 122.6422 126.7304 119.5084 119.6289 120.8624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 45 45 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -67.6862 47.6265 173.2565 176.3344 -8.0116 0.9293 176.5833 43.8209 166.8252 -78.3728 -141.9469 -18.9426 95.8594 -0.7255 179.5491 -175.7473 4.5273 -0.8343 179.0196 -175.5607 4.2932 0.2257 179.9367 0.381 -179.4654 81.6182 -38.7133 -161.8363 -36.5327 -156.8641 80.0128 -163.94 75.7285 -47.3945 -100.9362 134.1484 15.2336 17.1492 -107.7662 133.319 141.1401 16.2247 -102.69 -57.3255 -176.7197 63.2061 -175.334 65.2718 -54.8025 63.7648 -55.6294 -175.7037 42.6473 -76.8102 165.0827 164.0149 44.5573 -73.5498 -75.3545 165.1879 47.0809 179.6169 -61.8148 60.3888 65.9243 -175.5074 -53.3037 -55.4688 63.0995 -174.6969 -50.401 71.8859 -169.9332 60.6229 -177.0901 -58.9092 -176.4673 -54.1803 64.0006 9.2947 -109.4275 132.4484 137.3428 18.6205 -99.5035 -104.8669 136.4109 18.2868 -179.6307 58.5152 -59.5989 58.989 -62.8652 179.0207 -60.6209 177.525 59.4108 -32.9063 86.055 -155.6441 86.1635 -154.8752 -36.5744 -154.7707 -35.8093 82.4915 73.9297 -105.3999 -163.6071 17.0633 -47.6955 132.975 -179.0604 1.2673 0.2917 -179.3806 179.0622 -1.2829 -0.2821 179.3729 -0.0849 -179.8339 179.5908 -0.1581 0.0663 179.8906 -179.5919 0.2324 -179.9432 -0.1411 -0.1953 179.6067 179.9522 0.1503 0.1289 -179.673 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2000.1023328284 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= 1.17D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.23D-07 NBFU= 628 Berny optimization. local minimum Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00192 0.00230 0.00350 0.00432 0.00559 0.00629 0.00676 0.00788 0.00899 0.01039 0.01594 0.02179 0.02203 0.02225 0.02238 0.02249 0.02267 0.02271 0.02275 0.02283 0.02388 0.02453 0.02658 0.02732 0.02851 0.03515 0.04059 0.04394 0.04503 0.04621 0.04724 0.04842 0.05034 0.05228 0.05288 0.05338 0.05416 0.05527 0.05695 0.05712 0.05728 0.06262 0.06371 0.06990 0.07169 0.07288 0.07710 0.09197 0.09555 0.09920 0.10343 0.10767 0.12656 0.13058 0.13351 0.14634 0.15666 0.15936 0.15992 0.15999 0.16000 0.16000 0.16003 0.16003 0.16006 0.16045 0.16208 0.16268 0.16447 0.18391 0.18901 0.21029 0.21689 0.22006 0.22703 0.23053 0.23286 0.23530 0.24746 0.25001 0.25327 0.25899 0.27372 0.28169 0.28468 0.28848 0.29308 0.29538 0.29945 0.31086 0.32944 0.33571 0.34237 0.34320 0.34517 0.34582 0.34586 0.34602 0.34623 0.34630 0.34693 0.34780 0.34833 0.34930 0.35009 0.35496 0.35534 0.35598 0.35737 0.35762 0.35892 0.36160 0.36213 0.37933 0.39477 0.43185 0.43236 0.43357 0.47042 0.47398 0.48024 0.48517 0.51100 0.52108 0.54306 0.58486 0.58852 0.61304 0.62026 -8.10921214e-07 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 3.34297 2.75219 1.82457 2.55764 2.79185 2.52243 2.51347 1.94352 2.52493 2.52234 2.97146 2.96919 2.89309 2.91876 2.89459 2.91566 2.93825 2.91963 2.06606 2.89689 2.07145 2.06469 2.06470 2.06198 2.05162 2.06073 2.85718 2.06503 2.06342 2.06769 2.06839 2.06171 2.06273 2.06654 2.06615 2.64590 2.64077 2.03844 2.63115 2.05095 2.63600 2.04967 2.63022 2.04661 2.62555 2.04654 2.03859 1.92048 2.15389 1.84947 2.27666 1.87247 2.05466 2.35139 1.82893 1.91408 1.90536 1.80310 1.84412 1.94829 2.04740 1.75575 1.98115 1.94848 1.95953 1.91916 1.89702 1.83448 2.03407 1.84933 1.96689 1.91012 1.86389 1.82827 1.91557 1.94919 1.93402 1.97293 1.86468 1.84695 1.91709 1.95110 1.91843 1.96848 1.86236 1.99078 1.83272 1.86604 1.95063 1.91264 1.90697 1.95063 1.91978 1.91817 1.91219 1.88706 1.87415 1.90822 1.95187 1.95478 1.87484 1.88405 1.88716 1.97496 1.94721 1.90301 1.88678 1.87585 1.87197 2.09936 2.11919 2.06441 1.94167 2.13169 2.20979 2.11820 2.08990 2.07509 2.11767 2.08977 2.07574 2.07340 2.10694 2.10284 2.07395 2.10484 2.10440 1.93204 2.13938 2.21176 2.08131 2.08314 2.11873 -1.10616 0.90664 3.09781 3.08284 -0.14718 0.01873 3.07189 0.76807 2.90943 -1.34904 -2.47145 -0.33010 1.69462 -0.01511 3.13436 -3.07170 0.07777 -0.01630 3.12265 -3.04764 0.09132 0.00534 3.13862 0.00694 -3.13188 1.42727 -0.66931 -2.82077 -0.62417 -2.72076 1.41097 -2.86844 1.31816 -0.83330 -1.77748 2.31425 0.24422 0.27981 -1.91164 2.30152 2.46389 0.27244 -1.79759 -1.01517 -3.09075 1.07590 -3.07059 1.13702 -0.97951 1.08140 -0.99417 -3.11071 0.74351 -1.33358 2.88500 2.85555 0.77846 -1.28614 -1.31328 2.89281 0.82821 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0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00021 0.00021 0.00022 0.00021 0.00033 -0.00004 0.00008 -0.00029 -0.00029 -0.00028 0.00003 0.00004 0.00005 0.00004 0.00002 -0.00024 -0.00026 0.00003 0.00003 -0.00012 -0.00012 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 -0.00007 -0.00008 -0.00009 -0.00004 -0.00006 -0.00007 -0.00008 -0.00010 -0.00010 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00005 -0.00001 -0.00000 -0.00001 0.00003 0.00004 0.00004 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00003 0.00003 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00011 0.00010 0.00005 0.00006 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 0.00004 0.00003 0.00003 0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 -0.00005 -0.00005 -0.00005 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 -0.00006 0.00006 0.00007 0.00006 0.00007 0.00006 0.00007 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00002 -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 0.00001 0.00001 0.00001 0.00000 3.34298 2.75215 1.82458 2.55762 2.79186 2.52243 2.51347 1.94351 2.52493 2.52234 2.97148 2.96921 2.89309 2.91876 2.89459 2.91566 2.93824 2.91962 2.06606 2.89688 2.07145 2.06469 2.06470 2.06198 2.05161 2.06073 2.85718 2.06504 2.06342 2.06769 2.06839 2.06171 2.06274 2.06654 2.06616 2.64589 2.64077 2.03844 2.63116 2.05095 2.63601 2.04967 2.63022 2.04661 2.62556 2.04654 2.03859 1.92050 2.15391 1.84947 2.27666 1.87247 2.05469 2.35137 1.82893 1.91411 1.90537 1.80310 1.84411 1.94827 2.04741 1.75575 1.98114 1.94848 1.95953 1.91916 1.89702 1.83448 2.03407 1.84931 1.96690 1.91010 1.86390 1.82826 1.91556 1.94919 1.93402 1.97294 1.86468 1.84695 1.91710 1.95110 1.91842 1.96849 1.86235 1.99079 1.83271 1.86604 1.95063 1.91263 1.90698 1.95063 1.91978 1.91818 1.91221 1.88704 1.87415 1.90823 1.95187 1.95478 1.87484 1.88405 1.88716 1.97496 1.94721 1.90301 1.88678 1.87585 1.87197 2.09934 2.11920 2.06441 1.94167 2.13169 2.20980 2.11820 2.08990 2.07509 2.11767 2.08977 2.07574 2.07340 2.10694 2.10285 2.07394 2.10484 2.10440 1.93203 2.13938 2.21176 2.08131 2.08314 2.11873 -1.10595 0.90685 3.09804 3.08305 -0.14685 0.01869 3.07196 0.76779 2.90914 -1.34931 -2.47142 -0.33007 1.69467 -0.01507 3.13438 -3.07194 0.07751 -0.01627 3.12269 -3.04776 0.09120 0.00532 3.13863 0.00694 -3.13189 1.42730 -0.66929 -2.82074 -0.62416 -2.72075 1.41098 -2.86840 1.31819 -0.83326 -1.77755 2.31416 0.24413 0.27977 -1.91170 2.30145 2.46382 0.27234 -1.79769 -1.01520 -3.09077 1.07588 -3.07063 1.13698 -0.97956 1.08139 -0.99417 -3.11072 0.74354 -1.33355 2.88504 2.85557 0.77849 -1.28611 -1.31325 2.89285 0.82825 3.09559 -1.11344 1.00814 1.11883 -3.09021 -0.96862 -1.00820 1.06596 -3.09565 -0.88167 1.25066 -2.96814 1.05158 -3.09927 -1.03489 -3.08017 -0.94783 1.11655 0.18226 -1.88770 2.33160 2.41497 0.34502 -1.71887 -1.79709 2.41615 0.35226 3.13064 1.00254 -1.05735 1.00747 -1.12063 3.10266 -1.09045 3.06463 1.00474 -0.58849 1.48058 -2.72679 1.47610 -2.73801 -0.66219 -2.71451 -0.64544 1.43038 1.26182 -1.85626 -2.88891 0.27619 -0.85153 2.31357 -3.11444 0.02786 0.00437 -3.13652 3.11494 -0.02749 -0.00359 3.13715 -0.00042 -3.13919 3.14047 0.00171 -0.00110 3.14066 3.14133 -0.00009 3.14028 -0.00450 -0.00413 3.13427 -3.13954 0.00525 0.00188 -3.13652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000010 0.001197 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.483172e-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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 41 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 45 22 42 22 43 44 1.769 1.4564 0.9655 1.3534 1.4774 1.3348 1.3301 1.0285 1.3361 1.3348 1.5724 1.5712 1.531 1.5445 1.5317 1.5429 1.5549 1.545 1.0933 1.533 1.0962 1.0926 1.0926 1.0912 1.0857 1.0905 1.512 1.0928 1.0919 1.0942 1.0945 1.091 1.0916 1.0936 1.0934 1.4001 1.3974 1.0787 1.3923 1.0853 1.3949 1.0846 1.3919 1.083 1.3894 1.083 1.0788 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 41 41 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 45 45 22 42 42 22 43 43 5 44 44 19 20 20 110.0354 123.4088 105.9667 130.443 107.2846 117.7234 134.725 104.7901 109.6688 109.1694 103.3098 105.6604 111.6288 117.3076 100.5971 113.5113 111.6396 112.2729 109.9596 108.6913 105.1078 116.5434 105.9589 112.6945 109.4416 106.7929 104.7522 109.7542 111.6802 110.8115 113.0407 106.8382 105.8226 109.8411 111.7898 109.9179 112.7855 106.7052 114.0632 105.0069 106.916 111.7628 109.5863 109.2611 111.7631 109.9955 109.9029 109.5606 108.1204 107.3812 109.3332 111.8339 112.0007 107.4205 107.9483 108.1262 113.1568 111.5668 109.0346 108.1047 107.4786 107.2561 120.2843 121.4207 118.2818 111.2496 122.1369 126.6117 121.3638 119.7424 118.8939 121.3338 119.7351 118.9311 118.7971 120.7187 120.484 118.8283 120.5983 120.5733 110.6977 122.5777 126.7244 119.2503 119.3552 121.3943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 45 45 17 17 42 42 18 18 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 7 8 11 21 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 -63.3782 51.9465 177.4917 176.6338 -8.4329 1.073 176.0063 44.0074 166.6979 -77.2942 -141.6039 -18.9134 97.0945 -0.8656 179.5859 -175.9954 4.456 -0.9341 178.9147 -174.6169 5.232 0.306 179.8298 0.3979 -179.4432 81.7768 -38.3489 -161.6182 -35.7624 -155.8881 80.8426 -164.3493 75.5251 -47.7443 -101.8423 132.5966 13.9928 16.0322 -109.5289 131.8673 141.1708 15.6097 -102.9941 -58.1651 -177.0867 61.6447 -175.9318 65.1465 -56.1221 61.9599 -56.9618 -178.2303 42.5999 -76.4087 165.2984 163.6109 44.6023 -73.6906 -75.2455 165.7459 47.453 177.3624 -63.7979 57.7599 64.1023 -177.0579 -55.5001 -57.767 61.0728 -177.3694 -50.5215 71.6519 -170.0675 60.2455 -177.5811 -59.3005 -176.4865 -54.313 63.9675 10.4395 -108.1608 133.5873 138.3636 19.7634 -98.4885 -102.9701 138.4296 20.1777 179.3703 57.4396 -60.5835 57.7227 -64.2081 177.7688 -62.4796 175.5897 57.5666 -33.7152 84.834 -156.2305 84.5782 -156.8726 -37.9371 -155.5269 -36.9776 81.9578 72.2936 -106.36 -165.5259 15.8205 -48.7925 132.5539 -178.4453 1.5955 0.25 -179.7092 178.474 -1.5742 -0.2058 179.746 -0.0239 -179.8618 179.9357 0.0978 -0.0631 179.9469 179.9848 -0.0052 179.9252 -0.2576 -0.2365 179.5807 -179.8827 0.3003 0.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0566864337 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.462,-2.6778,-.1124;2.3796,1.1899,1.7429;1.6953,2.5939,-.5688;1.4107,3.2965,.5303;.5684,4.371,-1.1594;2.1957,.4113,.5605;3.1822,-.7971,.567;.7658,-.2229,.56;2.4257,-1.7832,1.4658;.9754,-1.6875,1.0058;2.5175,1.3826,-.5729;-.0393,-.1292,-.745;4.5626,-.4578,1.117;3.3526,-1.3978,-.832;-1.3944,-.768,-.6061;1.1795,3.2755,-1.5806;-2.4012,-.1341,.1198;-1.6782,-2.0033,-1.1792;-3.6509,-.7115,.2778;-2.9237,-2.599,-1.033;.7225,4.3571,.1543;-3.9015,-1.9461,-.302;.1867,.3109,1.3198;2.5235,-1.4938,2.5174;2.8277,-2.7951,1.3894;.8087,-2.3644,.1651;.2693,-1.9823,1.7818;2.3612,.9314,-1.5494;3.5604,1.7002,-.5124;.5041,-.6068,-1.5631;-.1887,.9136,-1.0294;5.1938,-1.3484,1.0973;5.0704,.3035,.5199;4.5322,-.1095,2.1489;2.4102,-1.6177,-1.3343;3.932,-.7462,-1.489;3.9006,-2.3386,-.7582;2.0972,.6928,2.52;1.2658,2.9413,-2.6026;-2.2135,.8341,.5698;1.6779,2.9131,1.442;-4.4195,-.2013,.8431;-3.1235,-3.5597,-1.4888;.3517,5.0881,.8549;-.919,-2.5155,-1.7578; 0.000000 8.938186 0.000000 8.900921 2.789808 0.000000 9.128951 2.616623 1.335120 0.000000 9.335289 4.671502 2.185630 2.172343 0.000000 8.284597 1.427602 2.507907 2.990242 4.613661 0.000000 8.872452 2.444351 3.872897 4.460555 6.043294 1.559901 0.000000 6.727832 2.449390 3.173694 3.578037 4.909070 1.564187 2.483706 0.000000 8.093632 2.986369 4.881826 5.263908 6.943781 2.384995 1.533821 2.451672 0.000000 6.608456 3.285497 4.618252 5.025504 6.446699 2.468213 2.419734 1.545317 1.524471 0.000000 8.965055 2.327882 1.463963 2.470820 3.615732 1.527062 2.547999 2.632456 3.766643 3.781061 0.000000 6.025068 3.712149 3.233440 3.932368 4.559927 2.644096 3.541896 1.536132 3.701280 2.554070 2.975320 0.000000 10.340802 2.805739 4.513920 4.936912 6.667269 2.582092 1.524177 3.844647 2.538667 3.793716 3.228775 4.975119 0.000000 8.936051 3.777947 4.330015 5.259523 6.413851 2.559340 1.532069 3.163805 2.507560 3.018673 2.914619 3.622350 2.479182 0.000000 4.520639 4.857351 4.566211 5.067479 5.528852 3.954771 4.724645 2.514606 4.462835 3.009994 4.464281 1.504592 6.208958 4.793923 0.000000 9.039213 4.103039 1.324518 2.123540 1.323235 3.717629 5.020814 4.122108 6.035251 5.600257 2.527566 3.711578 5.714808 5.207867 4.891304 0.000000 3.986556 5.219475 4.969700 5.144655 5.545393 4.650012 5.640338 3.198623 5.275424 3.820955 5.193698 2.515272 7.042247 5.967297 1.393661 5.228647 0.000000 3.988716 5.933012 5.734800 6.367959 6.758693 4.885038 5.303552 3.488225 4.887396 3.451929 5.425562 2.527264 6.827057 5.078986 1.391060 6.016156 2.388303 0.000000 2.701578 6.490633 6.342314 6.461184 6.760218 5.960099 6.839732 4.452569 6.283713 4.783901 6.569561 3.798577 8.260149 7.124010 2.424088 6.533255 1.385689 2.771848 0.000000 2.701296 7.084176 6.965394 7.482403 7.796887 6.148845 6.564164 4.668562 5.960323 4.493402 6.758085 3.808223 8.077822 6.393306 2.423516 7.186506 2.770856 1.388261 2.410370 0.000000 9.370580 3.911570 2.139671 1.319035 1.322818 4.231411 5.725878 4.598069 6.505715 6.109528 3.549441 4.638485 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7.355895 8.360386 5.523324 4.795991 9.688005 9.551113 9.029465 7.349989 8.742503 8.773958 6.851759 7.455340 2.470067 6.875931 0.000000 2.872837 8.013475 7.868792 8.463767 8.729049 6.978104 7.234035 5.554870 6.593209 5.198936 7.577797 4.694730 8.748371 6.901933 3.415153 8.063169 3.869515 2.157902 3.405918 1.082982 8.936043 2.152653 5.880488 7.292292 6.728758 4.479124 5.023360 7.111573 8.592197 4.702294 5.394641 9.050589 9.322455 9.203854 5.898829 7.630331 7.225312 7.935393 7.910596 4.954774 8.568550 4.297965 0.000000 9.772731 4.502207 3.193092 2.116129 2.160415 5.064775 6.581688 5.336962 7.233263 6.821550 4.554821 5.430779 7.020534 7.396191 6.251561 3.168152 5.935689 7.617376 7.068531 8.544340 1.078773 8.287708 4.798886 7.138653 8.312457 7.501661 7.143764 5.233587 4.882969 6.134434 4.543517 8.113018 6.812285 6.794826 7.387435 7.288306 8.440932 5.072225 4.192665 4.976673 2.641739 7.146344 9.585458 0.000000 4.874518 6.118709 5.828944 6.642046 7.014474 4.880160 5.069376 3.701102 4.780416 3.518243 5.327557 2.745976 6.584656 4.557891 2.152400 6.111462 3.388757 1.084639 3.871851 2.141507 7.277495 3.376302 4.373295 5.660607 5.001921 2.665198 3.845211 4.756312 6.289044 2.394115 3.587033 6.925685 7.036833 7.176068 3.510164 5.198662 4.998440 6.222288 5.886283 4.291977 6.788677 4.954844 2.470930 8.093989 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:6.2165,.1489,-.3414;-2.695,-.3078,-1.5444;-2.5733,1.6823,.438;-2.7082,2.2115,-.8003;-2.347,3.8701,.5868;-2.0778,-.686,-.2806;-2.3862,-2.1967,.0278;-.5157,-.5921,-.4209;-1.3059,-2.8886,-.8323;-.0364,-2.0597,-.6054;-2.7493,.2452,.7321;.2362,.1426,.7113;-3.8035,-2.6239,-.3662;-2.1659,-2.5296,1.5182;1.7297,.1561,.4757;-2.3666,2.715,1.2581;2.2794,.9672,-.5245;2.5922,-.6518,1.2214;3.6477,.9732,-.7821;3.9662,-.6612,.9813;-2.5559,3.5279,-.6863;4.4764,.1522,-.0229;-.3296,-.0302,-1.3401;-1.6021,-2.8664,-1.8874;-1.1847,-3.9396,-.5595;.4735,-2.3998,.2991;.6802,-2.152,-1.423;-2.346,.1113,1.7312;-3.8228,.0539,.7489;.0217,-.3322,1.6718;-.1069,1.1772,.775;-3.9284,-3.6924,-.1665;-4.5648,-2.0912,.2123;-4.0018,-2.4544,-1.4256;-1.1956,-2.1986,1.8931;-2.9426,-2.087,2.1481;-2.2176,-3.6134,1.6529;-2.3073,-.8171,-2.2673;-2.2301,2.5858,2.3203;1.6318,1.6076,-1.1148;-2.8137,1.5609,-1.5898;4.062,1.6064,-1.5569;4.6239,-1.2914,1.5671;-2.5997,4.1933,-1.5343;2.1921,-1.2863,2.0049; 0.3814053 0.1436761 0.1157038 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= 645 643 643 644 645 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= 1.27D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.83D-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= 646 646 646 646 646 MxSgAt= 45 MxSgA2= 45. 1 -5.28518992e+00 1.17646701e+00 -3.66414524e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 -0.013493407 -0.006388069 0.001636329 0.000909703 0.007571388 0.011655944 0.004997074 -0.009443011 -0.004860181 0.002338362 0.000359044 0.016532328 -0.007543758 0.010611832 -0.008116566 -0.000873653 -0.003680515 -0.009568097 0.003387513 -0.001544181 0.000263304 -0.003222385 0.001420929 0.001289232 0.000772991 -0.004292434 0.004156820 -0.003107232 -0.004784002 0.001631675 0.005132999 -0.003390476 -0.003847714 0.000272338 0.002495992 -0.004267109 0.004620012 0.000931513 0.001921314 0.000882925 -0.002689124 -0.006017075 0.000971874 0.001139510 -0.001306581 0.000854485 -0.004144366 -0.015614865 0.000756637 0.004270893 0.002133973 0.003169572 -0.002387275 -0.002707011 -0.002927664 0.003263691 0.002955651 0.000168786 -0.004571194 -0.002683423 -0.005766589 0.011518387 0.008913185 0.006848263 0.003085918 -0.000589014 0.001127510 0.000549598 0.000207315 0.000193022 0.001268966 0.000564352 0.000680899 -0.000721145 -0.000383681 -0.000086892 0.000232451 -0.000466253 -0.000895511 -0.000185427 0.000658010 -0.001059181 0.000248157 0.000820636 -0.000581679 0.000067799 0.001716640 0.000676715 -0.000283515 0.000009496 0.000313171 0.001142086 0.000449560 0.000491049 -0.001916985 -0.000372000 0.000118129 0.001249588 -0.000957507 -0.001532281 0.001100344 0.000953528 -0.000939724 0.000062144 0.000368837 0.000871295 0.001259751 -0.000370505 0.000835160 -0.001260466 0.000659227 0.000259697 -0.000113274 0.000821149 0.000141629 -0.000330140 0.000097723 0.000516411 0.000880676 0.000429953 0.000882558 -0.001530040 0.001115052 -0.001165361 -0.000000624 0.000334397 -0.000796858 -0.000823827 -0.000178509 -0.000066077 0.000153818 0.000366316 0.000867475 -0.000404388 -0.000355859 0.016532328 0.003977646 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1361.50825827461 -1361.50825950406 -0.000001229455 -1361.50825950128 0.000000002787 -1361.50825952302 -0.000000021741 -1361.50825952356 -0.000000000545 -1361.50825952342 0.000000000147 -1361.50825952342 -0.000000000004 -1361.50825952348 -0.000000000055 -1361.50825952 8 1.356319499800e+03 -7.141976097406e+03 2.435778127442e+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) PT152999.600S 2024-12-24T00:25:13.000 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 0.333728 -0.311213 0.178202 -0.106289 -0.175134 0.739225 0.251701 0.001497 -0.538945 -0.635895 -0.615432 -0.745179 -0.420742 -0.717585 0.763347 0.061561 -0.694830 -0.234094 -0.779590 -0.627622 0.038346 0.738638 0.179419 0.163489 0.177611 0.184134 0.171461 0.218630 0.254616 0.166494 0.175001 0.161359 0.158415 0.167500 0.166215 0.161021 0.169937 0.308200 0.218465 0.158810 0.414961 0.176326 0.175399 0.216179 0.152663 1.00000 -101.56235 -19.15613 -14.47249 -14.45812 -14.36544 -10.29982 -10.29808 -10.26350 -10.25481 -10.24530 -10.19802 -10.19706 -10.19420 -10.19347 -10.19242 -10.18971 -10.18906 -10.18489 -10.17032 -10.16987 -10.16602 -10.16162 -9.47691 -7.24133 -7.23184 -7.23152 -1.16882 -1.05865 -0.97521 -0.93222 -0.90194 -0.86667 -0.85083 -0.79933 -0.79697 -0.76795 -0.75804 -0.71827 -0.71585 -0.69432 -0.69070 -0.68488 -0.64881 -0.63243 -0.62124 -0.59981 -0.58333 -0.57043 -0.55634 -0.54315 -0.52354 -0.51773 -0.50934 -0.49199 -0.48973 -0.48751 -0.47003 -0.46939 -0.45377 -0.44631 -0.44094 -0.43257 -0.42867 -0.42579 -0.42312 -0.40588 -0.40020 -0.39150 -0.38483 -0.37357 -0.37204 -0.36477 -0.36119 -0.36007 -0.35118 -0.34971 -0.34005 -0.33924 -0.32713 -0.32628 -0.32591 -0.32159 -0.29937 -0.27535 -0.25347 -0.07462 -0.03404 -0.03032 -0.01928 -0.01156 0.00004 0.00281 0.00396 0.00505 0.01892 0.02201 0.02290 0.02657 0.03054 0.03635 0.04148 0.04262 0.04407 0.04879 0.05016 0.05476 0.05669 0.06167 0.06658 0.06828 0.07132 0.07399 0.07738 0.08212 0.08592 0.09224 0.09631 0.09803 0.10041 0.10552 0.10651 0.10837 0.11108 0.11520 0.11633 0.12060 0.12550 0.12690 0.12983 0.13007 0.13237 0.13596 0.13956 0.14097 0.14457 0.14702 0.15012 0.15552 0.15800 0.16052 0.16154 0.16710 0.16993 0.17074 0.17387 0.17573 0.17838 0.18189 0.18402 0.18578 0.18706 0.18979 0.19263 0.19485 0.19709 0.20054 0.20376 0.20696 0.21131 0.21347 0.21487 0.21756 0.21916 0.22164 0.22647 0.22721 0.22891 0.23014 0.23157 0.23588 0.23932 0.24120 0.24557 0.24827 0.24975 0.25283 0.25402 0.25676 0.25808 0.26391 0.26671 0.27115 0.27299 0.27994 0.28166 0.28458 0.28700 0.29272 0.29397 0.29439 0.29698 0.30018 0.30387 0.30562 0.31234 0.31801 0.32215 0.32403 0.32726 0.33405 0.33714 0.33964 0.34566 0.34661 0.35012 0.35840 0.36505 0.37315 0.37632 0.38099 0.39174 0.39576 0.40047 0.40467 0.40815 0.41295 0.41975 0.42586 0.43018 0.43824 0.44514 0.45521 0.45707 0.46523 0.47409 0.48170 0.48693 0.48875 0.50385 0.51509 0.51951 0.52302 0.52845 0.53641 0.54169 0.54841 0.55433 0.55621 0.55935 0.56630 0.57602 0.58204 0.58479 0.58942 0.59355 0.59782 0.60026 0.60551 0.60918 0.62056 0.62276 0.62998 0.63640 0.64466 0.64817 0.65315 0.65609 0.65905 0.66166 0.66677 0.67177 0.67673 0.68284 0.68726 0.69086 0.69301 0.70413 0.70649 0.70835 0.71033 0.71535 0.71749 0.72259 0.72798 0.73400 0.74104 0.74705 0.75168 0.75288 0.75668 0.76536 0.77312 0.77667 0.77805 0.78507 0.79214 0.79328 0.81088 0.81685 0.82348 0.82907 0.83340 0.83860 0.84311 0.84752 0.85785 0.86202 0.86684 0.86796 0.87211 0.87947 0.89043 0.89256 0.90375 0.90802 0.91047 0.91846 0.92594 0.93638 0.94008 0.94579 0.95060 0.95773 0.96794 0.98174 0.99459 1.00961 1.02290 1.02489 1.04514 1.05497 1.06171 1.06949 1.07349 1.07985 1.09255 1.09839 1.10555 1.11017 1.12072 1.13356 1.14228 1.15052 1.16532 1.17949 1.18414 1.19073 1.20157 1.20914 1.21946 1.22661 1.24733 1.25847 1.27193 1.28674 1.29063 1.29283 1.30333 1.31449 1.32412 1.33484 1.35476 1.35882 1.38998 1.39482 1.40828 1.41698 1.42867 1.43741 1.45807 1.46637 1.48295 1.49623 1.49879 1.49994 1.50970 1.51719 1.53003 1.53613 1.54298 1.54502 1.55069 1.56057 1.56813 1.57465 1.58619 1.59069 1.59999 1.60422 1.60589 1.61613 1.61732 1.62327 1.63028 1.63694 1.64609 1.65375 1.65741 1.66378 1.67776 1.67878 1.68408 1.69100 1.69759 1.70639 1.71609 1.72173 1.72455 1.72965 1.73860 1.74766 1.75212 1.75830 1.76925 1.77723 1.78182 1.79443 1.79647 1.80967 1.81506 1.82384 1.83708 1.84104 1.85038 1.86385 1.86553 1.88649 1.89448 1.89731 1.90738 1.91621 1.92548 1.92911 1.93980 1.94271 1.95194 1.96052 1.97248 1.97459 1.98638 1.99281 2.00220 2.01858 2.03249 2.05065 2.05296 2.06698 2.07519 2.07780 2.08896 2.09175 2.09952 2.11275 2.12850 2.13834 2.14534 2.17084 2.17180 2.19793 2.20476 2.20582 2.22745 2.23531 2.26068 2.26372 2.26901 2.27118 2.28487 2.29354 2.30145 2.31441 2.32390 2.33277 2.35782 2.36101 2.37234 2.39400 2.39975 2.40603 2.41332 2.42183 2.42828 2.43415 2.45000 2.45862 2.47892 2.48181 2.50549 2.50892 2.51935 2.53245 2.53806 2.55007 2.55905 2.57286 2.58449 2.58730 2.58999 2.60781 2.61195 2.62186 2.62765 2.62868 2.63707 2.64681 2.65479 2.66955 2.68125 2.68284 2.69673 2.70121 2.70358 2.71469 2.73006 2.73525 2.74348 2.75343 2.76342 2.76386 2.77067 2.77327 2.78802 2.80722 2.82109 2.82760 2.83580 2.84028 2.85686 2.86560 2.86891 2.87462 2.89430 2.90365 2.91224 2.91830 2.92257 2.93086 2.93567 2.93912 2.94953 2.97788 2.98306 3.02117 3.02672 3.03387 3.06398 3.07800 3.08816 3.09620 3.11867 3.12444 3.13869 3.14945 3.16389 3.18987 3.20366 3.21519 3.22420 3.26782 3.27799 3.29286 3.31919 3.34597 3.37584 3.38131 3.42889 3.47458 3.49270 3.49422 3.50804 3.60056 3.61694 3.64885 3.65916 3.68449 3.70782 3.75004 3.77114 3.78418 3.79595 3.80024 3.81288 3.82854 3.83402 3.84808 3.86795 3.87675 3.89617 3.91462 3.98099 3.99007 4.04147 4.07470 4.12333 4.14794 4.15077 4.16910 4.22710 4.28456 4.33226 4.34416 4.37175 4.43893 4.45836 4.74508 4.82350 4.83378 5.11710 5.20749 5.43701 5.46746 5.65330 9.77167 23.56645 23.74815 23.78870 23.86024 23.87350 23.88862 23.90473 23.91733 23.94718 23.95583 23.96098 23.98038 24.00293 24.01089 24.06518 24.08933 24.16945 25.82627 26.11013 26.59170 35.45098 35.48754 35.63487 49.97858 215.76334 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 0.340974 -0.325469 0.186850 -0.133854 -0.178946 0.778240 0.238105 0.013861 -0.528479 -0.645550 -0.585839 -0.770203 -0.425688 -0.715881 0.736722 0.061562 -0.690021 -0.217626 -0.782665 -0.673555 0.037149 0.753947 0.180002 0.162836 0.178649 0.184365 0.172533 0.219554 0.255172 0.164776 0.180464 0.162427 0.159146 0.167248 0.167702 0.161513 0.170737 0.306129 0.221989 0.161639 0.417841 0.178791 0.178061 0.220348 0.154441 1.00000 -5.37305998e+00 1.13345689e+00 -3.12225089e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -13.6570 2.8810 -0.7936 13.9801 -129.2640 -121.4002 -117.7892 -12.8336 3.2793 -10.7148 -6.4462 1.4176 5.0286 -12.8336 3.2793 -10.7148 -209.6747 -1.5814 -16.0419 -46.1238 29.7138 6.7565 -40.7464 23.0049 -44.5957 2.3616 -8824.3266 -3092.2751 -712.8086 -188.0175 34.0924 -41.3295 -214.3586 34.4953 9.3282 -1780.8450 -1410.6544 -551.3652 -117.7026 106.8378 -74.4756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1361.5082595 4.011E-9 2.72E-5 -10.5160456,10.0019869,0.5140587,1.4657618,-3.8617987,7.5475119 C01 [X(C17H23Cl1N3O1)] 4.188436 3.5389147 0.4301971 -0.000006756 0.000006182 -0.000003847 -0.000043408 -0.000044459 -0.000090102 0.000095809 0.000104271 0.000004237 -0.000041729 -0.000099177 -0.000073721 0.000018554 -0.000022661 -0.000008195 0.000034967 0.000089813 0.000106103 -0.000015357 -0.000020668 0.000012037 -0.000031890 -0.000050331 -0.000037996 0.000007152 -0.000013476 0.000005547 -0.000007897 0.000033172 0.000017871 -0.000022496 -0.000052617 -0.000022840 0.000022513 0.000003718 0.000021746 0.000000646 0.000007373 0.000005578 -0.000002503 0.000005865 0.000016934 -0.000015407 -0.000005861 -0.000005442 -0.000030144 -0.000020984 -0.000013390 0.000012916 0.000009261 -0.000016909 0.000003137 -0.000008378 0.000004518 -0.000016346 0.000001806 -0.000009450 0.000001814 -0.000009267 -0.000004562 0.000004208 0.000024151 -0.000024997 0.000003961 0.000010781 -0.000002121 0.000001811 0.000008895 0.000015297 -0.000003885 0.000016563 0.000015655 -0.000007388 0.000008675 0.000028463 0.000000394 -0.000005569 0.000013151 -0.000015736 0.000011409 -0.000001434 -0.000005239 0.000002276 0.000017500 0.000000840 -0.000008648 0.000008428 0.000016124 -0.000008603 -0.000006164 -0.000001050 -0.000010457 -0.000011113 -0.000002129 0.000000718 0.000025821 -0.000002193 -0.000002804 0.000014755 -0.000008408 0.000005513 0.000016972 -0.000000827 -0.000005615 0.000007605 0.000008810 -0.000019395 0.000013874 0.000000566 -0.000013952 0.000021847 0.000001394 0.000025054 0.000013850 0.000026816 -0.000011362 -0.000013761 0.000001393 0.000008866 -0.000015309 0.000011558 0.000045625 -0.000014875 -0.000000981 0.000010102 -0.000017369 0.000000769 -0.000003591 0.000006761 0.000001306 0.000005225 -0.000028127 0.000004312 -0.000007438 0.000007173 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.4914,-2.7221,-.1054;2.3929,1.2112,1.7487;1.6987,2.5958,-.5979;1.3944,3.3042,.5145;.5466,4.3765,-1.1993;2.2081,.406,.5493;3.2002,-.8138,.5727;.7667,-.2193,.5646;2.4251,-1.7929,1.4816;.97,-1.6953,1.0093;2.5389,1.3807,-.584;-.0528,-.097,-.7394;4.5814,-.4674,1.1371;3.3796,-1.4283,-.8311;-1.4121,-.7462,-.6101;1.1803,3.2784,-1.6211;-2.41,-.1463,.1676;-1.7003,-1.9636,-1.2328;-3.6589,-.7405,.3281;-2.9448,-2.5765,-1.0867;.6907,4.3645,.1277;-3.9094,-1.9556,-.3028;.2131,.3207,1.3374;2.5169,-1.4789,2.5278;2.8279,-2.8066,1.419;.8085,-2.3639,.1604;.255,-1.9883,1.7798;2.394,.9275,-1.5598;3.5738,1.7116,-.4911;.4935,-.5539,-1.5682;-.2014,.9558,-.9877;5.198,-1.3708,1.1657;5.1033,.2661,.5146;4.5205,-.0698,2.1513;2.4328,-1.6473,-1.3281;3.963,-.7738,-1.4848;3.9286,-2.3695,-.7409;2.1684,.6937,2.5324;1.2781,2.9443,-2.6421;-2.2133,.8017,.658;1.658,2.9032,1.4242;-4.4239,-.2662,.9303;-3.1556,-3.5196,-1.5754;.3044,5.0912,.8251;-.9459,-2.447,-1.8442; Gaussian 16 GINC-HAMILTON08 APULGAR Optimization metconazole_trans CONF26 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.4914,-2.7221,-.1054;2.3929,1.2112,1.7487;1.6987,2.5958,-.5979;1.3944,3.3042,.5145;.5466,4.3765,-1.1993;2.2081,.406,.5493;3.2002,-.8138,.5727;.7667,-.2193,.5646;2.4251,-1.7929,1.4816;.97,-1.6953,1.0093;2.5389,1.3807,-.584;-.0528,-.097,-.7394;4.5814,-.4674,1.1372;3.3796,-1.4283,-.8311;-1.4121,-.7462,-.6101;1.1803,3.2784,-1.6211;-2.41,-.1463,.1676;-1.7003,-1.9636,-1.2328;-3.6589,-.7405,.3281;-2.9448,-2.5765,-1.0867;.6907,4.3645,.1277;-3.9094,-1.9556,-.3028;.2131,.3207,1.3374;2.5169,-1.4789,2.5278;2.8279,-2.8066,1.419;.8085,-2.3639,.1604;.255,-1.9883,1.7798;2.3939,.9275,-1.5598;3.5738,1.7116,-.4911;.4935,-.5539,-1.5682;-.2014,.9558,-.9877;5.198,-1.3708,1.1657;5.1033,.2661,.5146;4.5205,-.0698,2.1513;2.4328,-1.6473,-1.3281;3.963,-.7738,-1.4848;3.9286,-2.3695,-.7409;2.1684,.6937,2.5324;1.2781,2.9443,-2.6421;-2.2133,.8017,.658;1.658,2.9032,1.4242;-4.4239,-.2662,.9303;-3.1556,-3.5196,-1.5754;.3044,5.0912,.8251;-.9459,-2.447,-1.8442; Optimization metconazole_trans CONF26 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 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 6 38 4 11 16 21 41 16 21 7 8 11 9 13 14 10 12 23 10 24 25 26 27 28 29 15 30 31 32 33 34 35 36 37 17 18 39 19 40 20 45 22 42 22 43 44 1.769 1.4564 0.9655 1.3534 1.4774 1.3348 1.3301 1.0285 1.3361 1.3348 1.5724 1.5712 1.531 1.5445 1.5317 1.5429 1.5549 1.545 1.0933 1.533 1.0962 1.0926 1.0926 1.0912 1.0857 1.0905 1.512 1.0928 1.0919 1.0942 1.0945 1.091 1.0916 1.0936 1.0934 1.4001 1.3974 1.0787 1.3923 1.0853 1.3949 1.0846 1.3919 1.083 1.3894 1.083 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 21 16 2 2 2 7 7 8 6 6 6 9 9 13 6 6 6 10 10 12 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 6 6 28 8 8 8 15 15 30 7 7 7 32 32 33 7 7 7 35 35 36 12 12 17 3 3 5 15 15 19 15 15 20 17 17 22 18 18 22 4 4 5 1 1 19 2 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 38 11 16 16 21 41 41 21 7 8 11 8 11 11 9 13 14 13 14 14 10 12 23 12 23 23 10 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 18 18 5 39 39 19 40 40 20 45 45 22 42 42 22 43 43 5 44 44 19 20 20 110.0354 123.4088 105.9667 130.443 107.2846 117.7234 134.725 104.7901 109.6688 109.1694 103.3098 105.6604 111.6288 117.3076 100.5971 113.5113 111.6396 112.2729 109.9596 108.6913 105.1078 116.5434 105.9589 112.6945 109.4416 106.7929 104.7522 109.7542 111.6802 110.8115 113.0407 106.8382 105.8226 109.8411 111.7898 109.9179 112.7855 106.7052 114.0632 105.0069 106.916 111.7628 109.5863 109.2611 111.7631 109.9955 109.9029 109.5606 108.1204 107.3812 109.3332 111.8339 112.0007 107.4205 107.9483 108.1262 113.1568 111.5668 109.0346 108.1047 107.4786 107.2561 120.2843 121.4207 118.2818 111.2496 122.1369 126.6117 121.3638 119.7424 118.8939 121.3338 119.7351 118.9311 118.7971 120.7187 120.484 118.8283 120.5983 120.5733 110.6977 122.5777 126.7244 119.2503 119.3552 121.3943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 16 16 4 4 4 16 16 16 4 4 11 11 3 3 41 41 21 21 16 16 2 2 2 8 8 8 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 8 8 8 6 6 6 13 13 13 14 14 14 6 6 6 9 9 9 14 14 14 6 6 6 9 9 9 13 13 13 6 6 6 12 12 12 23 23 23 6 6 6 10 10 10 23 23 23 7 7 7 24 24 24 25 25 25 8 8 30 30 31 31 12 12 18 18 12 12 17 17 15 15 40 40 15 15 45 45 17 17 42 42 18 18 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 6 6 6 4 4 4 4 11 11 11 11 11 11 16 16 16 16 21 21 21 21 16 16 21 21 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 8 11 21 41 21 41 6 28 29 6 28 29 5 39 5 39 5 44 5 44 3 39 4 44 9 13 14 9 13 14 9 13 14 10 12 23 10 12 23 10 12 23 3 28 29 3 28 29 3 28 29 10 24 25 10 24 25 10 24 25 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 9 26 27 9 26 27 9 26 27 15 30 31 15 30 31 15 30 31 8 26 27 8 26 27 8 26 27 17 18 17 18 17 18 19 40 19 40 20 45 20 45 22 42 22 42 22 43 22 43 1 20 1 20 1 19 1 19 -63.3782 51.9465 177.4917 176.6338 -8.4329 1.073 176.0063 44.0074 166.6979 -77.2942 -141.6039 -18.9134 97.0945 -0.8656 179.5859 -175.9954 4.456 -0.9341 178.9147 -174.6169 5.232 0.306 179.8298 0.3979 -179.4432 81.7768 -38.3489 -161.6182 -35.7624 -155.8881 80.8426 -164.3493 75.5251 -47.7443 -101.8423 132.5966 13.9928 16.0322 -109.5289 131.8673 141.1708 15.6097 -102.9941 -58.1651 -177.0867 61.6447 -175.9318 65.1465 -56.1221 61.9599 -56.9618 -178.2303 42.5999 -76.4087 165.2984 163.6109 44.6023 -73.6906 -75.2455 165.7459 47.453 177.3624 -63.7979 57.7599 64.1023 -177.0579 -55.5001 -57.767 61.0728 -177.3694 -50.5215 71.6519 -170.0675 60.2455 -177.5811 -59.3005 -176.4865 -54.313 63.9675 10.4395 -108.1608 133.5873 138.3636 19.7634 -98.4885 -102.9701 138.4296 20.1777 179.3703 57.4396 -60.5835 57.7227 -64.2081 177.7688 -62.4796 175.5897 57.5666 -33.7152 84.834 -156.2305 84.5782 -156.8726 -37.9371 -155.5269 -36.9776 81.9578 72.2936 -106.36 -165.5259 15.8205 -48.7925 132.5539 -178.4453 1.5955 0.25 -179.7092 178.474 -1.5742 -0.2058 179.746 -0.0239 -179.8618 179.9357 0.0978 -0.0631 179.9469 179.9848 -0.0052 179.9252 -0.2576 -0.2365 179.5807 -179.8827 0.3003 0.1073 -179.7097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00172 0.00208 0.00272 0.00291 0.00342 0.00347 0.00500 0.00591 0.00750 0.00974 0.01224 0.01588 0.01715 0.01750 0.01856 0.02047 0.02226 0.02345 0.02437 0.02561 0.02629 0.02817 0.02867 0.02895 0.03853 0.03909 0.04036 0.04091 0.04257 0.04292 0.04462 0.04470 0.04574 0.04653 0.04730 0.04791 0.04973 0.05003 0.05270 0.05353 0.05512 0.05932 0.06334 0.06410 0.06773 0.07365 0.07620 0.08123 0.08579 0.08945 0.09375 0.10069 0.10349 0.10938 0.11263 0.11536 0.11656 0.11791 0.11924 0.12153 0.12265 0.12476 0.12626 0.14147 0.14871 0.15077 0.15159 0.15178 0.16072 0.16310 0.17612 0.18040 0.19203 0.19394 0.19557 0.20411 0.20622 0.20786 0.21328 0.22471 0.23927 0.24616 0.24943 0.25260 0.25748 0.26124 0.27101 0.27470 0.27593 0.28191 0.29361 0.29494 0.31641 0.31811 0.32333 0.32772 0.33013 0.33028 0.33194 0.33205 0.33416 0.33571 0.33665 0.33913 0.34009 0.34278 0.34365 0.34697 0.35368 0.35648 0.35711 0.35936 0.36127 0.37300 0.37380 0.37770 0.38258 0.40876 0.41279 0.41618 0.41937 0.46201 0.46371 0.46837 0.49766 0.50296 0.51881 0.58614 0.59936 Angle between quadratic step and forces= 71.04 degrees. 1 2 3 0.00237008 0.00000440 0.00000000 0.00000262 0.00000031 0.00000031 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 3.34297 2.75219 1.82457 2.55764 2.79185 2.52243 2.51347 1.94352 2.52493 2.52234 2.97146 2.96919 2.89309 2.91876 2.89459 2.91566 2.93825 2.91963 2.06606 2.89689 2.07145 2.06469 2.06470 2.06198 2.05162 2.06073 2.85718 2.06503 2.06342 2.06769 2.06839 2.06171 2.06273 2.06654 2.06615 2.64590 2.64077 2.03844 2.63115 2.05095 2.63600 2.04967 2.63022 2.04661 2.62555 2.04654 2.03859 1.92048 2.15389 1.84947 2.27666 1.87247 2.05466 2.35139 1.82893 1.91408 1.90536 1.80310 1.84412 1.94829 2.04740 1.75575 1.98115 1.94848 1.95953 1.91916 1.89702 1.83448 2.03407 1.84933 1.96689 1.91012 1.86389 1.82827 1.91557 1.94919 1.93402 1.97293 1.86468 1.84695 1.91709 1.95110 1.91843 1.96848 1.86236 1.99078 1.83272 1.86604 1.95063 1.91264 1.90697 1.95063 1.91978 1.91817 1.91219 1.88706 1.87415 1.90822 1.95187 1.95478 1.87484 1.88405 1.88716 1.97496 1.94721 1.90301 1.88678 1.87585 1.87197 2.09936 2.11919 2.06441 1.94167 2.13169 2.20979 2.11820 2.08990 2.07509 2.11767 2.08977 2.07574 2.07340 2.10694 2.10284 2.07395 2.10484 2.10440 1.93204 2.13938 2.21176 2.08131 2.08314 2.11873 -1.10616 0.90664 3.09781 3.08284 -0.14718 0.01873 3.07189 0.76807 2.90943 -1.34904 -2.47145 -0.33010 1.69462 -0.01511 3.13436 -3.07170 0.07777 -0.01630 3.12265 -3.04764 0.09132 0.00534 3.13862 0.00694 -3.13188 1.42727 -0.66931 -2.82077 -0.62417 -2.72076 1.41097 -2.86844 1.31816 -0.83330 -1.77748 2.31425 0.24422 0.27981 -1.91164 2.30152 2.46389 0.27244 -1.79759 -1.01517 -3.09075 1.07590 -3.07059 1.13702 -0.97951 1.08140 -0.99417 -3.11071 0.74351 -1.33358 2.88500 2.85555 0.77846 -1.28614 -1.31328 2.89281 0.82821 3.09556 -1.11348 1.00810 1.11880 -3.09024 -0.96866 -1.00822 1.06592 -3.09568 -0.88177 1.25056 -2.96824 1.05148 -3.09937 -1.03499 -3.08027 -0.94794 1.11644 0.18220 -1.88776 2.33154 2.41490 0.34494 -1.71895 -1.79717 2.41605 0.35217 3.13060 1.00251 -1.05738 1.00745 -1.12064 3.10265 -1.09047 3.06462 1.00473 -0.58844 1.48063 -2.72674 1.47617 -2.73794 -0.66213 -2.71446 -0.64538 1.43043 1.26176 -1.85633 -2.88897 0.27612 -0.85159 2.31350 -3.11446 0.02785 0.00436 -3.13652 3.11496 -0.02748 -0.00359 3.13716 -0.00042 -3.13918 3.14047 0.00171 -0.00110 3.14067 3.14133 -0.00009 3.14029 -0.00450 -0.00413 3.13428 -3.13955 0.00524 0.00187 -3.13653 0.00000 -0.00009 0.00000 -0.00005 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00002 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-3.13650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000010 0.018855 0.002371 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.976993e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 652 A 630 A 630 993 652 85 85 1988.4324940871 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 -0.0564809467 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.003968 0.000000 8.956588 2.811704 0.000000 9.171494 2.626989 1.353445 0.000000 9.383195 4.703055 2.204491 2.192175 0.000000 8.336482 1.456397 2.524079 3.010515 4.645778 0.000000 8.924445 2.476941 3.905150 4.496912 6.092657 1.572431 0.000000 6.773332 2.468330 3.185057 3.579323 4.927556 1.571228 2.505020 0.000000 8.127325 3.016123 4.910498 5.289470 6.984095 2.398213 1.544543 2.463199 0.000000 6.636778 3.319466 4.639752 5.041810 6.474808 2.481896 2.437505 1.554854 1.532966 0.000000 9.030406 2.343403 1.477385 2.493277 3.650017 1.530956 2.567295 2.649472 3.788343 3.802836 0.000000 6.072247 3.726052 3.215426 3.903238 4.536860 2.650551 3.580080 1.545003 3.734799 2.580362 2.987391 0.000000 10.396587 2.825051 4.550086 4.976861 6.723185 2.596246 1.531749 3.865307 2.554461 3.816565 3.247968 5.013345 0.000000 8.994266 3.820457 4.367270 5.305475 6.469663 2.577288 1.542899 3.199533 2.528461 3.043858 2.942459 3.682646 2.498308 0.000000 4.560676 4.886088 4.565765 5.054460 5.515929 3.972168 4.762049 2.530860 4.493928 3.032780 4.487194 1.511952 6.249214 4.845110 0.000000 9.100260 4.135189 1.334815 2.146498 1.336136 3.744084 5.063505 4.145139 6.074126 5.630330 2.553994 3.700172 5.762505 5.254891 4.892828 0.000000 4.025496 5.235487 4.998625 5.147836 5.573645 4.666644 5.664215 3.202256 5.274048 3.812029 5.233347 2.526170 7.065528 6.013346 1.400148 5.274272 0.000000 4.027341 5.976853 5.722244 6.354548 6.726524 4.905745 5.347542 3.515623 4.941233 3.497031 5.438351 2.538062 6.878522 5.123794 1.397435 5.993878 2.401533 0.000000 2.733662 6.515489 6.379028 6.475399 6.797245 5.982094 6.863837 4.462512 6.281174 4.775154 6.613927 3.815482 8.284389 7.166448 2.434819 6.585460 1.392347 2.787256 0.000000 2.733060 7.132780 6.967992 7.481649 7.781116 6.174448 6.604618 4.696653 6.003792 4.527128 6.781031 3.825166 8.126272 6.432877 2.434331 7.181973 2.786537 1.394914 2.425363 0.000000 9.407023 3.933038 2.161164 1.330070 1.334767 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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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:6.2165,.1489,-.3414;-2.695,-.3078,-1.5444;-2.5733,1.6823,.438;-2.7082,2.2115,-.8003;-2.347,3.8701,.5868;-2.0778,-.686,-.2806;-2.3862,-2.1967,.0278;-.5157,-.5921,-.4209;-1.3059,-2.8886,-.8323;-.0364,-2.0597,-.6054;-2.7493,.2452,.7321;.2362,.1426,.7113;-3.8035,-2.6239,-.3662;-2.1659,-2.5296,1.5182;1.7297,.1561,.4757;-2.3666,2.715,1.2581;2.2794,.9672,-.5245;2.5922,-.6518,1.2214;3.6477,.9732,-.7821;3.9662,-.6612,.9813;-2.5559,3.5279,-.6863;4.4764,.1522,-.0229;-.3296,-.0302,-1.3401;-1.6021,-2.8664,-1.8874;-1.1847,-3.9396,-.5595;.4735,-2.3998,.2991;.6802,-2.152,-1.423;-2.346,.1113,1.7312;-3.8228,.0539,.7489;.0217,-.3322,1.6718;-.1069,1.1772,.775;-3.9284,-3.6924,-.1665;-4.5648,-2.0912,.2123;-4.0018,-2.4544,-1.4256;-1.1956,-2.1986,1.8931;-2.9426,-2.087,2.1481;-2.2176,-3.6134,1.6529;-2.3073,-.8171,-2.2673;-2.2301,2.5858,2.3203;1.6318,1.6076,-1.1148;-2.8137,1.5609,-1.5898;4.062,1.6064,-1.5569;4.6239,-1.2914,1.5671;-2.5997,4.1933,-1.5343;2.1921,-1.2863,2.0049; 0.3814053 0.1436761 0.1157038 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= 1.27D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.83D-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= 646 646 646 646 646 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50825952354 -1361.50825952 1 1.356319500171e+03 -7.141976096577e+03 2.435778126242e+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= 820000000 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= 2.17D+02 6.94D+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= 3.07D+01 1.14D+00. 135 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 2.37D-01 4.33D-02. 135 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 8.95D-04 2.85D-03. 135 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 2.43D-06 2.50D-04. 114 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 5.05D-09 9.57D-06. 33 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 7.10D-12 2.92D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 7.16D-15 7.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 825 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.623 2.005 299.492 -4.713 -25.410 273.362 349.587 -1.692 325.984 -4.436 -33.070 320.197 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT106133.700S 2024-12-24T04:11:11.000 -101.56235 -19.15613 -14.47249 -14.45812 -14.36544 -10.29982 -10.29808 -10.26350 -10.25481 -10.24530 -10.19802 -10.19706 -10.19420 -10.19347 -10.19242 -10.18971 -10.18906 -10.18489 -10.17032 -10.16987 -10.16602 -10.16162 -9.47691 -7.24133 -7.23184 -7.23152 -1.16882 -1.05865 -0.97521 -0.93222 -0.90194 -0.86667 -0.85083 -0.79933 -0.79697 -0.76795 -0.75804 -0.71827 -0.71585 -0.69432 -0.69070 -0.68488 -0.64881 -0.63243 -0.62124 -0.59981 -0.58333 -0.57043 -0.55634 -0.54315 -0.52354 -0.51773 -0.50934 -0.49199 -0.48973 -0.48751 -0.47003 -0.46939 -0.45377 -0.44631 -0.44094 -0.43257 -0.42867 -0.42579 -0.42312 -0.40588 -0.40020 -0.39150 -0.38483 -0.37357 -0.37204 -0.36477 -0.36119 -0.36007 -0.35118 -0.34971 -0.34005 -0.33924 -0.32713 -0.32628 -0.32591 -0.32159 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2.27118 2.28487 2.29354 2.30145 2.31441 2.32390 2.33277 2.35782 2.36101 2.37234 2.39400 2.39975 2.40603 2.41332 2.42183 2.42828 2.43415 2.45000 2.45862 2.47892 2.48181 2.50549 2.50892 2.51935 2.53245 2.53806 2.55007 2.55905 2.57286 2.58449 2.58730 2.58999 2.60781 2.61195 2.62186 2.62765 2.62868 2.63707 2.64681 2.65479 2.66955 2.68125 2.68284 2.69673 2.70121 2.70358 2.71469 2.73006 2.73525 2.74348 2.75343 2.76342 2.76386 2.77067 2.77327 2.78802 2.80722 2.82109 2.82760 2.83580 2.84028 2.85686 2.86560 2.86891 2.87462 2.89430 2.90365 2.91224 2.91830 2.92257 2.93086 2.93567 2.93912 2.94953 2.97788 2.98306 3.02117 3.02672 3.03387 3.06398 3.07800 3.08816 3.09620 3.11867 3.12444 3.13869 3.14945 3.16389 3.18987 3.20366 3.21519 3.22420 3.26782 3.27799 3.29286 3.31919 3.34597 3.37584 3.38131 3.42889 3.47458 3.49270 3.49422 3.50804 3.60056 3.61694 3.64885 3.65916 3.68449 3.70782 3.75004 3.77114 3.78418 3.79595 3.80024 3.81288 3.82854 3.83402 3.84808 3.86795 3.87675 3.89617 3.91462 3.98099 3.99007 4.04147 4.07470 4.12333 4.14794 4.15077 4.16910 4.22710 4.28456 4.33226 4.34416 4.37175 4.43893 4.45836 4.74508 4.82350 4.83378 5.11710 5.20749 5.43701 5.46746 5.65330 9.77167 23.56645 23.74815 23.78870 23.86024 23.87350 23.88862 23.90473 23.91733 23.94718 23.95583 23.96098 23.98038 24.00293 24.01089 24.06518 24.08933 24.16945 25.82627 26.11013 26.59170 35.45098 35.48754 35.63487 49.97858 215.76334 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 0.340974 -0.325469 0.186850 -0.133854 -0.178946 0.778240 0.238105 0.013861 -0.528479 -0.645550 -0.585839 -0.770203 -0.425688 -0.715881 0.736723 0.061562 -0.690021 -0.217626 -0.782665 -0.673555 0.037149 0.753946 0.180002 0.162836 0.178649 0.184365 0.172533 0.219554 0.255172 0.164776 0.180464 0.162427 0.159146 0.167248 0.167702 0.161513 0.170737 0.306129 0.221989 0.161639 0.417841 0.178791 0.178061 0.220348 0.154441 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 0.340974 -0.019340 0.186850 0.283988 -0.178946 0.778240 0.238105 0.193864 -0.186994 -0.288652 -0.111113 -0.424963 0.063133 -0.215928 0.736723 0.283551 -0.528382 -0.063185 -0.603874 -0.495493 0.257497 0.753946 1.00000 -5.37306047e+00 1.13345664e+00 -3.12224789e-01 3.34622569e+02 2.00538158e+00 2.99491940e+02 -4.71295014e+00 -2.54100724e+01 2.73361799e+02 -14.9948 -0.0008 0.0007 0.0019 10.4810 11.0934 23.3145 33.6110 42.7166 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 21.3772 33.1696 42.3843 54.9762 63.3869 77.3053 136.0650 138.7054 164.0461 201.0326 216.6765 233.4366 247.9958 255.7870 273.4002 289.1876 314.5240 320.1727 329.9451 350.6664 363.3238 387.5705 399.8581 409.5777 419.8253 420.8631 439.5461 494.4293 546.1056 551.3491 583.0815 609.2237 623.5078 645.1988 655.6838 666.5272 709.3579 727.4951 743.2600 764.9496 794.8482 822.8360 835.3485 854.2136 869.6300 888.0389 907.3524 913.3124 927.3401 937.7687 963.5902 965.4212 965.8576 974.3267 984.5518 997.3997 1002.4778 1023.7710 1026.8417 1035.4266 1052.8731 1070.9246 1093.6045 1103.3465 1114.0782 1126.9703 1141.8498 1149.9857 1170.8437 1191.6665 1207.4202 1218.4762 1228.5531 1232.4436 1251.4926 1260.8983 1275.1246 1278.5733 1307.1045 1315.1306 1323.0553 1333.9336 1344.3958 1352.6632 1357.4636 1359.4088 1373.3780 1391.0861 1407.8447 1416.4560 1430.4999 1435.3872 1446.2704 1479.5562 1485.5686 1490.1051 1493.5495 1498.3234 1505.2747 1510.6883 1516.4809 1518.3901 1532.8489 1562.6288 1612.9209 1630.4807 3013.6577 3026.2886 3034.0393 3043.6160 3051.3348 3053.3514 3076.6543 3081.6872 3089.5683 3094.6852 3095.6848 3099.8282 3109.8473 3114.8652 3165.5773 3170.8254 3182.2333 3195.3818 3200.3856 3270.2184 3275.3699 3347.7932 3800.1278 6.7986 4.0190 5.2764 3.7986 5.3533 3.8759 5.1161 4.7006 6.1824 2.7431 2.9625 1.4384 3.4276 2.2405 2.4409 1.2827 4.9237 2.0432 1.5244 3.6959 2.6613 3.0020 2.5569 2.6013 2.9236 5.0184 2.8282 3.1383 2.6137 3.0544 3.1163 3.9338 3.4378 6.8614 2.9061 5.0619 3.8699 4.0561 1.1790 3.2500 1.8762 2.7475 1.2539 2.1979 2.8290 1.9526 1.4805 2.2471 1.4466 1.6748 1.4011 1.4476 5.8293 1.8693 1.3635 1.9369 2.4948 1.4762 4.0682 2.1505 3.0074 2.1389 2.9380 2.3954 2.0434 1.5416 1.5359 1.4374 1.8012 2.0361 1.1354 1.7423 2.9162 1.9501 1.7931 1.8920 1.6573 2.4056 1.7547 1.8013 1.8004 1.3824 1.6366 1.6426 1.2616 1.4861 3.1625 1.3551 1.5270 1.3270 1.2779 2.2886 1.8831 1.0902 1.1324 1.0958 1.0677 1.0980 1.1043 1.0798 1.1494 2.1534 2.6830 3.1090 6.4414 5.7202 1.0688 1.0378 1.0387 1.0778 1.0661 1.0662 1.0931 1.1019 1.0998 1.1034 1.0686 1.1014 1.1000 1.0987 1.0896 1.0900 1.1008 1.0945 1.0943 1.1014 1.1056 1.0905 1.0670 0.0018 0.0026 0.0056 0.0068 0.0127 0.0136 0.0558 0.0533 0.0980 0.0653 0.0819 0.0462 0.1242 0.0864 0.1075 0.0632 0.2870 0.1234 0.0978 0.2678 0.2070 0.2657 0.2409 0.2571 0.3036 0.5237 0.3219 0.4520 0.4593 0.5470 0.6242 0.8602 0.7874 1.6829 0.7361 1.3250 1.1473 1.2648 0.3838 1.1205 0.6984 1.0960 0.5155 0.9449 1.2605 0.9072 0.7181 1.1044 0.7329 0.8678 0.7665 0.7949 3.2040 1.0456 0.7787 1.1353 1.4772 0.9116 2.5273 1.3584 1.9642 1.4453 2.0702 1.7181 1.4943 1.1535 1.1798 1.1200 1.4549 1.7036 0.9753 1.5240 2.5933 1.7452 1.6547 1.7723 1.5876 2.3170 1.7664 1.8356 1.8568 1.4493 1.7428 1.7708 1.3697 1.6181 3.5145 1.5450 1.7832 1.5686 1.5407 2.7781 2.3207 1.4060 1.4724 1.4336 1.4033 1.4523 1.4743 1.4520 1.5574 2.9251 3.7143 4.4729 9.8732 8.9596 5.7192 5.5997 5.6335 5.8825 5.8485 5.8564 6.0962 6.1656 6.1850 6.2262 6.0336 6.2356 6.2678 6.2806 6.4334 6.4571 6.5679 6.5843 6.6037 6.9400 6.9882 7.2011 9.0784 1.2472 0.5683 2.1199 0.0822 3.0006 1.4124 6.0463 5.8569 3.0958 0.2033 6.6782 1.4162 0.8486 3.3906 4.4606 133.3445 0.2635 42.4483 24.7780 0.3722 18.7742 13.2598 0.6220 5.2971 0.4898 24.2228 2.6268 22.8859 22.5926 6.1650 2.5404 3.9250 16.0560 0.2103 71.3944 46.9464 16.9342 5.0601 131.4216 29.2022 7.5977 34.1117 0.1036 40.5599 18.7961 16.6495 30.9663 29.9914 0.8957 8.6365 2.2929 1.0968 20.0934 2.2579 0.0762 4.3642 17.5444 13.6670 43.6123 31.8337 5.3211 30.5429 56.9266 61.2255 6.8139 16.3874 235.2845 6.3231 52.6366 8.9778 0.2165 1.3959 10.8211 18.4046 11.4225 4.2202 23.8770 8.9534 24.0434 8.0905 0.1440 37.4359 0.2176 52.0289 3.0698 34.3906 92.8289 5.0490 26.7856 25.2356 11.1321 4.3532 30.0584 10.9514 13.6941 10.6578 14.3397 7.7102 20.0461 3.3061 26.3829 113.5032 58.7024 12.7402 1.5228 3.5803 59.2914 37.3865 30.4698 15.1525 36.9096 27.7693 41.3435 21.7368 77.3606 30.9537 9.0762 53.0637 45.3872 37.0686 13.2896 10.8526 0.2917 2.5620 1.5629 32.0484 26.4664 811.4761 108.2227 -0.05 0.18 -0.01 -0.03 -0.04 -0.00 0.05 -0.02 -0.01 0.19 -0.03 -0.03 0.30 -0.04 -0.04 -0.05 -0.03 0.01 -0.07 -0.03 0.02 -0.05 -0.05 0.02 -0.08 -0.04 0.02 -0.07 -0.06 0.00 -0.05 -0.01 -0.01 -0.04 -0.09 0.04 -0.08 -0.01 0.02 -0.07 -0.03 0.02 -0.04 -0.05 0.02 0.12 -0.03 -0.02 -0.08 0.05 0.08 -0.01 -0.09 -0.06 -0.08 0.12 0.07 -0.02 -0.02 -0.07 0.34 -0.04 -0.04 -0.05 0.08 -0.00 -0.03 -0.04 0.03 -0.09 -0.05 0.02 -0.10 -0.04 0.02 -0.06 -0.07 -0.01 -0.08 -0.06 -0.01 -0.10 -0.03 0.00 -0.06 0.05 -0.07 -0.02 -0.13 0.02 -0.04 -0.10 0.09 -0.09 -0.00 0.02 -0.07 0.00 0.03 -0.08 0.00 0.02 -0.06 -0.05 0.01 -0.06 -0.01 0.02 -0.10 -0.02 0.02 -0.05 -0.07 0.01 0.04 -0.02 -0.01 -0.10 0.08 0.14 0.17 -0.03 -0.02 -0.11 0.20 0.12 0.01 -0.05 -0.13 0.47 -0.05 -0.06 0.01 -0.16 -0.11 -0.01 0.00 0.02 -0.03 0.00 -0.01 -0.00 -0.02 0.03 0.11 0.00 0.03 0.06 -0.03 0.09 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 -0.02 0.01 -0.00 -0.01 -0.00 0.01 0.01 -0.03 -0.02 -0.01 -0.02 0.05 -0.05 -0.00 -0.03 -0.04 -0.02 -0.01 -0.02 -0.02 0.03 -0.05 -0.03 -0.04 0.07 -0.03 -0.13 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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 -1361.5082595 4.729E-9 2.72E-5 0.3822956 0.4026238 -1361.1056357 -1361.1046915 -1361.1759539 -10.5160474,10.0019854,0.514062,1.4657596,-3.8617995,7.547511 C01 [X(C17H23Cl1N3O1)] 4.1884366 3.5389146 0.4301969 -0.9657164 -0.3942378 0.0979933 -0.4062989 -0.3200849 0.0224106 0.1150161 0.0302775 -0.1234279 -0.818734 0.0782875 -0.0906175 0.0436552 -1.0209005 -0.1922286 -0.1746537 -0.3470073 -1.1048046 -0.2334322 0.234197 -0.003693 0.3643354 -0.7896632 0.1863849 0.009388 0.1419448 0.0898588 -0.2010014 0.1031706 -0.3000011 0.0718277 -0.1742734 0.2752436 -0.3456504 0.5883871 -0.7738892 -0.4693597 0.2111488 0.0287796 0.1624913 -0.7517353 -0.1242404 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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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.4914,-2.7221,-.1054;2.3929,1.2112,1.7487;1.6987,2.5958,-.5979;1.3944,3.3042,.5145;.5466,4.3765,-1.1993;2.2081,.406,.5493;3.2002,-.8138,.5727;.7667,-.2193,.5646;2.4251,-1.7929,1.4816;.97,-1.6953,1.0093;2.5389,1.3807,-.584;-.0528,-.097,-.7394;4.5814,-.4674,1.1371;3.3796,-1.4283,-.8311;-1.4121,-.7462,-.6101;1.1803,3.2784,-1.6211;-2.41,-.1463,.1676;-1.7003,-1.9636,-1.2328;-3.6589,-.7405,.3281;-2.9448,-2.5765,-1.0867;.6907,4.3645,.1277;-3.9094,-1.9556,-.3028;.2131,.3207,1.3374;2.5169,-1.4789,2.5278;2.8279,-2.8066,1.419;.8085,-2.3639,.1604;.255,-1.9883,1.7798;2.394,.9275,-1.5598;3.5738,1.7116,-.4911;.4935,-.5539,-1.5682;-.2014,.9558,-.9877;5.198,-1.3708,1.1657;5.1033,.2661,.5146;4.5205,-.0698,2.1513;2.4328,-1.6473,-1.3281;3.963,-.7738,-1.4848;3.9286,-2.3695,-.7409;2.1684,.6937,2.5324;1.2781,2.9443,-2.6421;-2.2133,.8017,.658;1.658,2.9032,1.4242;-4.4239,-.2662,.9303;-3.1556,-3.5196,-1.5754;.3044,5.0912,.8251;-.9459,-2.447,-1.8442; Gaussian 16 24-Dec-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.4914,-2.7221,-.1054;2.3929,1.2112,1.7487;1.6987,2.5958,-.5979;1.3944,3.3042,.5145;.5466,4.3765,-1.1993;2.2081,.406,.5493;3.2002,-.8138,.5727;.7667,-.2193,.5646;2.4251,-1.7929,1.4816;.97,-1.6953,1.0093;2.5389,1.3807,-.584;-.0528,-.097,-.7394;4.5814,-.4674,1.1372;3.3796,-1.4283,-.8311;-1.4121,-.7462,-.6101;1.1803,3.2784,-1.6211;-2.41,-.1463,.1676;-1.7003,-1.9636,-1.2328;-3.6589,-.7405,.3281;-2.9448,-2.5765,-1.0867;.6907,4.3645,.1277;-3.9094,-1.9556,-.3028;.2131,.3207,1.3374;2.5169,-1.4789,2.5278;2.8279,-2.8066,1.419;.8085,-2.3639,.1604;.255,-1.9883,1.7798;2.3939,.9275,-1.5598;3.5738,1.7116,-.4911;.4935,-.5539,-1.5682;-.2014,.9558,-.9877;5.198,-1.3708,1.1657;5.1033,.2661,.5146;4.5205,-.0698,2.1513;2.4328,-1.6473,-1.3281;3.963,-.7738,-1.4848;3.9286,-2.3695,-.7409;2.1684,.6937,2.5324;1.2781,2.9443,-2.6421;-2.2133,.8017,.658;1.658,2.9032,1.4242;-4.4239,-.2662,.9303;-3.1556,-3.5196,-1.5754;.3044,5.0912,.8251;-.9459,-2.447,-1.8442; 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 CONF26 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 1988.4324940871 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 -0.0564809467 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.003968 0.000000 8.956588 2.811704 0.000000 9.171494 2.626989 1.353445 0.000000 9.383195 4.703055 2.204491 2.192175 0.000000 8.336482 1.456397 2.524079 3.010515 4.645778 0.000000 8.924445 2.476941 3.905150 4.496912 6.092657 1.572431 0.000000 6.773332 2.468330 3.185057 3.579323 4.927556 1.571228 2.505020 0.000000 8.127325 3.016123 4.910498 5.289470 6.984095 2.398213 1.544543 2.463199 0.000000 6.636778 3.319466 4.639752 5.041810 6.474808 2.481896 2.437505 1.554854 1.532966 0.000000 9.030406 2.343403 1.477385 2.493277 3.650017 1.530956 2.567295 2.649472 3.788343 3.802836 0.000000 6.072247 3.726052 3.215426 3.903238 4.536860 2.650551 3.580080 1.545003 3.734799 2.580362 2.987391 0.000000 10.396587 2.825051 4.550086 4.976861 6.723185 2.596246 1.531749 3.865307 2.554461 3.816565 3.247968 5.013345 0.000000 8.994266 3.820457 4.367270 5.305475 6.469663 2.577288 1.542899 3.199533 2.528461 3.043858 2.942459 3.682646 2.498308 0.000000 4.560676 4.886088 4.565765 5.054460 5.515929 3.972168 4.762049 2.530860 4.493928 3.032780 4.487194 1.511952 6.249214 4.845110 0.000000 9.100260 4.135189 1.334815 2.146498 1.336136 3.744084 5.063505 4.145139 6.074126 5.630330 2.553994 3.700172 5.762505 5.254891 4.892828 0.000000 4.025496 5.235487 4.998625 5.147836 5.573645 4.666644 5.664215 3.202256 5.274048 3.812029 5.233347 2.526170 7.065528 6.013346 1.400148 5.274272 0.000000 4.027341 5.976853 5.722244 6.354548 6.726524 4.905745 5.347542 3.515623 4.941233 3.497031 5.438351 2.538062 6.878522 5.123794 1.397435 5.993878 2.401533 0.000000 2.733662 6.515489 6.379028 6.475399 6.797245 5.982094 6.863837 4.462512 6.281174 4.775154 6.613927 3.815482 8.284389 7.166448 2.434819 6.585460 1.392347 2.787256 0.000000 2.733060 7.132780 6.967992 7.481649 7.781116 6.174448 6.604618 4.696653 6.003792 4.527128 6.781031 3.825166 8.126272 6.432877 2.434331 7.181973 2.786537 1.394914 2.425363 0.000000 9.407023 3.933038 2.161164 1.330070 1.334767 4.260310 5.771501 4.605150 6.538729 6.129895 3.581242 4.605370 6.285174 6.457971 5.575379 2.115988 5.473826 6.900125 6.709653 7.928896 0.000000 1.769023 7.345471 7.228589 7.514262 7.794515 6.612637 7.253686 5.062940 6.583010 5.059388 7.265673 4.303291 8.739610 7.327138 2.791653 7.418676 2.396441 2.396913 1.391853 1.389383 7.828708 0.000000 6.624324 2.390370 3.335977 3.312775 4.795394 2.146794 3.285527 1.093312 3.062855 2.178196 3.197652 2.135045 4.443325 4.217659 2.751826 4.293794 2.909790 3.935087 4.139684 4.923583 4.247823 4.986610 0.000000 8.521306 2.803310 5.200207 5.309518 7.215124 2.749967 2.175237 2.916084 1.096164 2.178444 4.226189 4.380308 2.686845 3.468365 5.081402 6.452252 5.623153 5.671114 6.597281 6.640703 6.575722 7.038208 3.156382 0.000000 8.458247 4.054705 5.876157 6.341558 7.978517 3.385444 2.196865 3.416519 1.092589 2.203360 4.650712 4.505403 2.937047 2.695851 5.132299 6.998901 6.006503 5.314775 6.894727 6.297214 7.593411 7.005669 4.077232 1.757605 0.000000 6.315720 4.220682 5.095687 5.709314 6.881136 3.127671 2.879734 2.182780 2.164471 1.092592 4.191691 2.586519 4.334186 2.910215 2.853411 5.928531 3.908475 2.897450 4.756188 3.960751 6.729470 4.758118 2.991121 3.050642 2.420313 0.000000 6.092143 3.848109 5.361999 5.559640 7.033470 3.325814 3.392691 2.206297 2.199142 1.091155 4.706724 3.165072 4.630690 4.110202 3.167620 6.337174 3.618545 3.591572 4.356954 4.336032 6.578484 4.656216 2.351291 2.436201 2.723864 1.752072 0.000000 8.809900 3.320693 2.047433 3.309182 3.929140 2.180598 2.868778 2.911398 4.080717 3.937906 1.085669 2.776538 3.742215 2.655589 4.264903 2.646414 5.216779 5.022741 6.556184 6.403406 4.190637 7.044446 3.676777 4.744946 4.796415 4.038093 4.922366 0.000000 10.098778 2.581094 2.075906 2.880546 4.094773 2.156922 2.765684 3.566871 4.182479 4.542911 1.090491 4.060147 2.900764 3.164149 5.560081 3.075856 6.300120 6.470926 7.680896 7.825217 3.966521 8.335575 4.071007 4.517766 4.961803 4.968001 5.464472 1.774522 0.000000 6.531529 4.210159 3.509225 4.476009 4.944455 2.888819 3.460809 2.176192 3.816789 2.858934 2.982441 1.092768 4.902754 3.104423 2.141606 3.893695 3.407289 2.629155 4.568773 4.018033 5.206267 4.790786 3.047388 4.661245 4.409954 2.522613 3.650141 2.409611 3.972496 0.000000 6.503060 3.779381 2.540056 3.212220 3.507875 2.910447 4.139730 2.174378 4.533404 3.519720 2.802298 1.091915 5.423607 4.304926 2.122546 2.775713 2.725271 3.290841 4.069758 4.473567 3.695750 4.763849 2.445699 5.067104 5.396754 3.654951 4.066303 2.657845 3.882036 1.760485 0.000000 10.849252 3.856830 5.575776 6.061922 7.762713 3.532159 2.157124 4.617726 2.822630 4.243366 4.207465 5.729078 1.094173 2.701299 6.872967 6.747111 7.770251 7.327367 8.918738 8.534153 7.367962 9.243539 5.266905 3.009274 2.782707 4.611356 5.019134 4.535774 3.857990 5.502161 6.261315 0.000000 11.025507 3.124484 4.272736 4.794326 6.371475 2.898725 2.188920 4.363896 3.513915 4.601737 3.004182 5.318738 1.094544 2.766348 6.688814 5.387499 7.532547 7.369733 8.821781 8.684198 6.034682 9.318364 4.959260 3.713162 3.929027 5.048504 5.494414 3.475773 2.332404 5.124478 5.556289 1.764181 0.000000 10.600268 2.515806 4.756627 4.882079 6.840087 2.852973 2.188297 4.078006 2.794342 4.068456 3.675868 5.410274 1.091009 3.470134 6.578649 6.049638 7.209127 7.330486 8.406890 8.514554 6.198769 8.980031 4.400950 2.478236 3.300234 4.796373 4.691765 4.391917 3.324426 5.503222 5.762042 1.767270 1.769564 0.000000 8.089695 4.199914 4.367646 5.384343 6.313530 2.791243 2.212827 2.897809 2.813475 2.757786 3.119915 2.987944 3.476485 1.091551 4.013819 5.090928 5.286035 4.146204 6.377601 5.462559 6.426180 6.431873 3.988112 3.860475 3.007739 2.316735 3.810179 2.585546 3.644825 2.239188 3.719054 3.733857 3.766711 4.353507 0.000000 9.751168 4.106222 4.155493 5.217768 6.186992 2.934122 2.194734 3.837161 3.493366 4.003497 2.735221 4.140053 2.711246 1.093568 5.445911 4.917590 6.613550 5.792383 7.834626 7.150216 6.301593 8.047869 4.819235 4.323141 3.721977 3.896928 5.087396 2.315610 2.704802 3.477446 4.536666 2.984387 2.525683 3.745339 1.768972 0.000000 9.448076 4.623607 5.444918 6.339480 7.560169 3.511102 2.162483 4.040463 2.744593 3.503078 4.002461 4.584262 2.751554 1.093362 5.583542 6.342460 6.778321 5.664904 7.833721 6.885217 7.522283 7.861150 5.036055 3.670272 2.463351 3.247715 4.471539 3.727728 4.104055 3.972500 5.308104 2.498737 3.146784 3.742154 1.761770 1.760882 0.000000 8.791976 0.965523 3.692814 3.389013 5.487986 2.004208 2.679073 2.582658 2.711703 3.076225 3.212585 4.032769 3.019465 4.157280 4.976832 4.990822 5.221026 6.017008 6.393213 7.066546 4.630408 7.210849 2.321705 2.200341 3.731875 4.101759 3.379419 4.105059 3.486100 4.601816 4.251524 3.912630 3.587179 2.502054 4.522529 4.638085 4.816207 0.000000 9.185268 4.850336 2.115929 3.179184 2.160549 4.182476 5.305904 4.533504 6.384506 5.912110 2.875817 3.826358 6.069083 5.178333 4.998566 1.078694 5.572079 5.911336 6.839114 7.122532 3.167552 7.509376 4.884087 6.915680 7.208847 6.020908 6.702952 2.546339 3.378824 3.742455 2.979930 6.963095 5.636414 6.524864 4.913554 4.729943 6.235057 5.712492 0.000000 4.872986 4.751280 4.483287 4.393091 4.883220 4.440460 5.650051 3.151490 5.378210 4.060971 4.945843 2.725533 6.928766 6.202534 2.155477 4.779627 1.085317 3.389001 2.139362 3.871807 4.626853 3.376740 2.565219 5.574198 6.246012 4.404538 3.890352 5.114843 5.969884 3.757783 2.603805 7.739852 7.337575 6.952192 5.615018 6.724653 7.052440 4.766997 5.260356 0.000000 9.224848 1.873035 2.045642 1.028464 3.207520 2.702583 4.113279 3.358977 4.758674 4.668084 2.669533 4.075396 4.470899 5.177974 5.184774 3.105260 5.237054 6.482498 6.538128 7.583940 2.179923 7.588520 2.960520 4.599754 5.828408 5.482751 5.101072 3.653613 2.959483 4.718230 3.614764 5.555639 4.432970 4.190532 5.374190 5.224467 6.135457 2.523939 4.084144 4.471058 0.000000 2.871240 7.022927 6.929109 6.839150 7.127094 6.676913 7.652112 5.203752 7.038740 5.580562 7.313423 4.682280 9.009908 8.083867 3.416788 7.104965 2.156883 3.870265 1.083020 3.404959 6.945932 2.153972 4.691674 7.224764 7.699437 5.689607 5.057636 7.355895 8.360386 5.523324 4.795991 9.688005 9.551113 9.029465 7.349989 8.742503 8.773958 6.851759 7.455340 2.470067 6.875931 0.000000 2.872837 8.013475 7.868792 8.463767 8.729049 6.978104 7.234035 5.554870 6.593209 5.198936 7.577797 4.694730 8.748371 6.901933 3.415153 8.063169 3.869515 2.157902 3.405918 1.082982 8.936043 2.152653 5.880488 7.292292 6.728758 4.479124 5.023360 7.111573 8.592197 4.702294 5.394641 9.050589 9.322455 9.203854 5.898829 7.630331 7.225312 7.935393 7.910596 4.954774 8.568550 4.297965 0.000000 9.772731 4.502207 3.193092 2.116129 2.160415 5.064775 6.581688 5.336962 7.233263 6.821550 4.554821 5.430779 7.020534 7.396191 6.251561 3.168152 5.935689 7.617376 7.068531 8.544340 1.078773 8.287708 4.798886 7.138653 8.312457 7.501661 7.143764 5.233587 4.882969 6.134434 4.543517 8.113018 6.812285 6.794826 7.387435 7.288306 8.440932 5.072225 4.192665 4.976673 2.641739 7.146344 9.585458 0.000000 4.874518 6.118709 5.828944 6.642046 7.014474 4.880160 5.069376 3.701102 4.780416 3.518243 5.327557 2.745976 6.584656 4.557891 2.152400 6.111462 3.388757 1.084639 3.871851 2.141507 7.277495 3.376302 4.373295 5.660607 5.001921 2.665198 3.845211 4.756312 6.289044 2.394115 3.587033 6.925685 7.036833 7.176068 3.510164 5.198662 4.998440 6.222288 5.886283 4.291977 6.788677 4.954844 2.470930 8.093989 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:6.2165,.1489,-.3414;-2.695,-.3078,-1.5444;-2.5733,1.6823,.438;-2.7082,2.2115,-.8003;-2.347,3.8701,.5868;-2.0778,-.686,-.2806;-2.3862,-2.1967,.0278;-.5157,-.5921,-.4209;-1.3059,-2.8886,-.8323;-.0364,-2.0597,-.6054;-2.7493,.2452,.7321;.2362,.1426,.7113;-3.8035,-2.6239,-.3662;-2.1659,-2.5296,1.5182;1.7297,.1561,.4757;-2.3666,2.715,1.2581;2.2794,.9672,-.5245;2.5922,-.6518,1.2214;3.6477,.9732,-.7821;3.9662,-.6612,.9813;-2.5559,3.5279,-.6863;4.4764,.1522,-.0229;-.3296,-.0302,-1.3401;-1.6021,-2.8664,-1.8874;-1.1847,-3.9396,-.5595;.4735,-2.3998,.2991;.6802,-2.152,-1.423;-2.346,.1113,1.7312;-3.8228,.0539,.7489;.0217,-.3322,1.6718;-.1069,1.1772,.775;-3.9284,-3.6924,-.1665;-4.5648,-2.0912,.2123;-4.0018,-2.4544,-1.4256;-1.1956,-2.1986,1.8931;-2.9426,-2.087,2.1481;-2.2176,-3.6134,1.6529;-2.3073,-.8171,-2.2673;-2.2301,2.5858,2.3203;1.6318,1.6076,-1.1148;-2.8137,1.5609,-1.5898;4.062,1.6064,-1.5569;4.6239,-1.2914,1.5671;-2.5997,4.1933,-1.5343;2.1921,-1.2863,2.0049; 0.3814053 0.1436761 0.1157038 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= 1.27D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.83D-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= 646 646 646 646 646 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50825952345 -1361.50825952 1 1.356319500065e+03 -7.141976097248e+03 2.435778127019e+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. PT814.800S 2024-12-24T04:12:55.000 -101.56235 -19.15613 -14.47249 -14.45812 -14.36544 -10.29982 -10.29808 -10.26350 -10.25481 -10.24530 -10.19802 -10.19706 -10.19420 -10.19347 -10.19242 -10.18971 -10.18906 -10.18489 -10.17032 -10.16987 -10.16602 -10.16162 -9.47691 -7.24133 -7.23184 -7.23152 -1.16882 -1.05865 -0.97521 -0.93222 -0.90194 -0.86667 -0.85083 -0.79933 -0.79697 -0.76795 -0.75804 -0.71827 -0.71585 -0.69432 -0.69070 -0.68488 -0.64881 -0.63243 -0.62124 -0.59981 -0.58333 -0.57043 -0.55634 -0.54315 -0.52354 -0.51773 -0.50934 -0.49199 -0.48973 -0.48751 -0.47003 -0.46939 -0.45377 -0.44631 -0.44094 -0.43257 -0.42867 -0.42579 -0.42312 -0.40588 -0.40020 -0.39150 -0.38483 -0.37357 -0.37204 -0.36477 -0.36119 -0.36007 -0.35118 -0.34971 -0.34005 -0.33924 -0.32713 -0.32628 -0.32591 -0.32159 -0.29937 -0.27535 -0.25347 -0.07462 -0.03404 -0.03032 -0.01928 -0.01156 0.00004 0.00281 0.00396 0.00505 0.01892 0.02201 0.02290 0.02657 0.03054 0.03635 0.04148 0.04262 0.04407 0.04879 0.05016 0.05476 0.05669 0.06167 0.06658 0.06828 0.07132 0.07399 0.07738 0.08212 0.08592 0.09224 0.09631 0.09803 0.10041 0.10552 0.10651 0.10837 0.11108 0.11520 0.11633 0.12060 0.12550 0.12690 0.12983 0.13007 0.13237 0.13596 0.13956 0.14097 0.14457 0.14702 0.15012 0.15552 0.15800 0.16052 0.16154 0.16710 0.16993 0.17074 0.17387 0.17573 0.17838 0.18189 0.18402 0.18578 0.18706 0.18979 0.19263 0.19485 0.19709 0.20054 0.20376 0.20696 0.21131 0.21347 0.21487 0.21756 0.21916 0.22164 0.22647 0.22721 0.22891 0.23014 0.23157 0.23588 0.23932 0.24120 0.24557 0.24827 0.24975 0.25283 0.25402 0.25676 0.25808 0.26391 0.26671 0.27115 0.27299 0.27994 0.28166 0.28458 0.28700 0.29272 0.29397 0.29439 0.29698 0.30018 0.30387 0.30562 0.31234 0.31801 0.32215 0.32403 0.32726 0.33405 0.33714 0.33964 0.34566 0.34661 0.35012 0.35840 0.36505 0.37315 0.37632 0.38099 0.39174 0.39576 0.40047 0.40467 0.40815 0.41295 0.41975 0.42586 0.43018 0.43824 0.44514 0.45521 0.45707 0.46523 0.47409 0.48170 0.48693 0.48875 0.50385 0.51509 0.51951 0.52302 0.52845 0.53641 0.54169 0.54841 0.55433 0.55621 0.55935 0.56630 0.57602 0.58204 0.58479 0.58942 0.59355 0.59782 0.60026 0.60551 0.60918 0.62056 0.62276 0.62998 0.63640 0.64466 0.64817 0.65315 0.65609 0.65905 0.66166 0.66677 0.67177 0.67673 0.68284 0.68726 0.69086 0.69301 0.70413 0.70649 0.70835 0.71033 0.71535 0.71749 0.72259 0.72798 0.73400 0.74104 0.74705 0.75168 0.75288 0.75668 0.76536 0.77312 0.77667 0.77805 0.78507 0.79214 0.79328 0.81088 0.81685 0.82348 0.82907 0.83340 0.83860 0.84311 0.84752 0.85785 0.86202 0.86684 0.86796 0.87211 0.87947 0.89043 0.89256 0.90375 0.90802 0.91047 0.91846 0.92594 0.93638 0.94008 0.94579 0.95060 0.95773 0.96794 0.98174 0.99459 1.00961 1.02290 1.02489 1.04514 1.05497 1.06171 1.06949 1.07349 1.07985 1.09255 1.09839 1.10555 1.11017 1.12072 1.13356 1.14228 1.15052 1.16532 1.17949 1.18414 1.19073 1.20157 1.20914 1.21946 1.22661 1.24733 1.25847 1.27193 1.28674 1.29063 1.29283 1.30333 1.31449 1.32412 1.33484 1.35476 1.35882 1.38998 1.39482 1.40828 1.41698 1.42867 1.43741 1.45807 1.46637 1.48295 1.49623 1.49879 1.49994 1.50970 1.51719 1.53003 1.53613 1.54298 1.54502 1.55069 1.56057 1.56813 1.57465 1.58619 1.59069 1.59999 1.60422 1.60589 1.61613 1.61732 1.62327 1.63028 1.63694 1.64609 1.65375 1.65741 1.66378 1.67776 1.67878 1.68408 1.69100 1.69759 1.70639 1.71609 1.72173 1.72455 1.72965 1.73860 1.74766 1.75212 1.75830 1.76925 1.77723 1.78182 1.79443 1.79647 1.80967 1.81506 1.82384 1.83708 1.84104 1.85038 1.86385 1.86553 1.88649 1.89448 1.89731 1.90738 1.91621 1.92548 1.92911 1.93980 1.94271 1.95194 1.96052 1.97248 1.97459 1.98638 1.99281 2.00220 2.01858 2.03249 2.05065 2.05296 2.06698 2.07519 2.07780 2.08896 2.09175 2.09952 2.11275 2.12850 2.13834 2.14534 2.17084 2.17180 2.19793 2.20476 2.20582 2.22745 2.23531 2.26068 2.26372 2.26901 2.27118 2.28487 2.29354 2.30145 2.31441 2.32390 2.33277 2.35782 2.36101 2.37234 2.39400 2.39975 2.40603 2.41332 2.42183 2.42828 2.43415 2.45000 2.45862 2.47892 2.48181 2.50549 2.50892 2.51935 2.53245 2.53806 2.55007 2.55905 2.57286 2.58449 2.58730 2.58999 2.60781 2.61195 2.62186 2.62765 2.62868 2.63707 2.64681 2.65479 2.66955 2.68125 2.68284 2.69673 2.70121 2.70358 2.71469 2.73006 2.73525 2.74348 2.75343 2.76342 2.76386 2.77067 2.77327 2.78802 2.80722 2.82109 2.82760 2.83580 2.84028 2.85686 2.86560 2.86891 2.87462 2.89430 2.90365 2.91224 2.91830 2.92257 2.93086 2.93567 2.93912 2.94953 2.97788 2.98306 3.02117 3.02672 3.03387 3.06398 3.07800 3.08816 3.09620 3.11867 3.12444 3.13869 3.14945 3.16389 3.18987 3.20366 3.21519 3.22420 3.26782 3.27799 3.29286 3.31919 3.34597 3.37584 3.38131 3.42889 3.47458 3.49270 3.49422 3.50804 3.60056 3.61694 3.64885 3.65916 3.68449 3.70782 3.75004 3.77114 3.78418 3.79595 3.80024 3.81288 3.82854 3.83402 3.84808 3.86795 3.87675 3.89617 3.91462 3.98099 3.99007 4.04147 4.07470 4.12333 4.14794 4.15077 4.16910 4.22710 4.28456 4.33226 4.34416 4.37175 4.43893 4.45836 4.74508 4.82350 4.83378 5.11710 5.20749 5.43701 5.46746 5.65330 9.77167 23.56645 23.74815 23.78870 23.86024 23.87350 23.88862 23.90473 23.91733 23.94718 23.95583 23.96098 23.98038 24.00293 24.01089 24.06518 24.08933 24.16945 25.82627 26.11013 26.59170 35.45098 35.48754 35.63487 49.97858 215.76334 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 0.340974 -0.325469 0.186850 -0.133854 -0.178946 0.778240 0.238105 0.013861 -0.528479 -0.645550 -0.585839 -0.770203 -0.425688 -0.715881 0.736722 0.061562 -0.690021 -0.217627 -0.782665 -0.673555 0.037149 0.753947 0.180002 0.162836 0.178649 0.184365 0.172533 0.219554 0.255172 0.164776 0.180464 0.162427 0.159146 0.167248 0.167702 0.161513 0.170737 0.306129 0.221989 0.161639 0.417841 0.178791 0.178061 0.220348 0.154441 1.00000 -13.6570 2.8810 -0.7936 13.9801 -129.2640 -121.4002 -117.7892 -12.8336 3.2793 -10.7148 -6.4462 1.4176 5.0286 -12.8336 3.2793 -10.7148 -209.6747 -1.5814 -16.0419 -46.1238 29.7138 6.7565 -40.7464 23.0049 -44.5957 2.3616 -8824.3269 -3092.2751 -712.8086 -188.0175 34.0924 -41.3295 -214.3586 34.4953 9.3282 -1780.8450 -1410.6545 -551.3652 -117.7026 106.8378 -74.4756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction metconazole_trans CONF26 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5082595 RMSD=5.300e-09 Dipole=4.1884354,3.5389145,0.4301972 Quadrupole=-10.5160433,10.0019872,0.5140561,1.4657636,-3.861798,7.5475124 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.4914443606 -2.7221005074 -0.1054242342 0 2.3929085692 1.2111579375 1.7487337713 0 1.6986814159 2.5957998405 -0.59785838 0 1.3944470412 3.304213899 0.5145277929 0 0.5466035684 4.3764811604 -1.1992506621 0 2.2081348906 0.4059553582 0.5493168929 0 3.2001786277 -0.8138151466 0.5727082636 0 0.7667465007 -0.2192834292 0.5646361792 0 2.4250780507 -1.792942159 1.4816326827 0 0.9699656963 -1.6952721995 1.0093049265 0 2.5388985598 1.3806826204 -0.5839652597 0 -0.0527565173 -0.0970414875 -0.7393984242 0 4.5813587654 -0.4674014678 1.1371495607 0 3.3796390761 -1.4282533264 -0.8311426105 0 -1.4121299396 -0.7461929922 -0.6101472291 0 1.1802504707 3.2783943041 -1.6211004476 0 -2.4099648631 -0.1463387005 0.1676149246 0 -1.7002548989 -1.9635996451 -1.2328256681 0 -3.6589061045 -0.7404934375 0.3281008201 0 -2.9447758659 -2.5764585193 -1.0866908795 0 0.6906642502 4.3644564261 0.127665173 0 -3.909375619 -1.9555903617 -0.3028181875 0 0.2130657419 0.3206550166 1.3374462682 0 2.5168672098 -1.4788618038 2.527818061 0 2.8278643293 -2.8066441398 1.4190120461 0 0.8085035475 -2.3639017284 0.1604108669 0 0.255012298 -1.9882765538 1.7797657755 0 2.3939504829 0.9275045293 -1.559822242 0 3.5738210287 1.7115772323 -0.4911479472 0 0.4935306365 -0.553900274 -1.5682488126 0 -0.2014280509 0.9558270603 -0.9876765637 0 5.1980180198 -1.3708022011 1.1656575747 0 5.1032758745 0.2660969981 0.5145676028 0 4.5204523965 -0.0697740556 2.1512912011 0 2.4327726201 -1.6473410605 -1.3280615215 0 3.9630129753 -0.7738080553 -1.4848002564 0 3.9286374424 -2.3694755109 -0.7409134231 0 2.1683980305 0.6937054989 2.532362261 0 1.2780875711 2.9442910804 -2.6420727083 0 -2.2133203873 0.8016817359 0.6580240682 0 1.6580147103 2.9031509988 1.4241533876 0 -4.4239275412 -0.2661631887 0.9303352364 0 -3.1555638159 -3.5196430869 -1.5753839341 0 0.3044370899 5.091234948 0.8250700126 0 -0.945906894 -2.4469572832 -1.8441901499 Gaussian 16 24-Dec-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.4914,-2.7221,-.1054;2.3929,1.2112,1.7487;1.6987,2.5958,-.5979;1.3944,3.3042,.5145;.5466,4.3765,-1.1993;2.2081,.406,.5493;3.2002,-.8138,.5727;.7667,-.2193,.5646;2.4251,-1.7929,1.4816;.97,-1.6953,1.0093;2.5389,1.3807,-.584;-.0528,-.097,-.7394;4.5814,-.4674,1.1372;3.3796,-1.4283,-.8311;-1.4121,-.7462,-.6101;1.1803,3.2784,-1.6211;-2.41,-.1463,.1676;-1.7003,-1.9636,-1.2328;-3.6589,-.7405,.3281;-2.9448,-2.5765,-1.0867;.6907,4.3645,.1277;-3.9094,-1.9556,-.3028;.2131,.3207,1.3374;2.5169,-1.4789,2.5278;2.8279,-2.8066,1.419;.8085,-2.3639,.1604;.255,-1.9883,1.7798;2.3939,.9275,-1.5598;3.5738,1.7116,-.4911;.4935,-.5539,-1.5682;-.2014,.9558,-.9877;5.198,-1.3708,1.1657;5.1033,.2661,.5146;4.5205,-.0698,2.1513;2.4328,-1.6473,-1.3281;3.963,-.7738,-1.4848;3.9286,-2.3695,-.7409;2.1684,.6937,2.5324;1.2781,2.9443,-2.6421;-2.2133,.8017,.658;1.658,2.9032,1.4242;-4.4239,-.2662,.9303;-3.1556,-3.5196,-1.5754;.3044,5.0912,.8251;-.9459,-2.447,-1.8442; 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 CONF26 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 1988.4324940871 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 -0.0564809467 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.003968 0.000000 8.956588 2.811704 0.000000 9.171494 2.626989 1.353445 0.000000 9.383195 4.703055 2.204491 2.192175 0.000000 8.336482 1.456397 2.524079 3.010515 4.645778 0.000000 8.924445 2.476941 3.905150 4.496912 6.092657 1.572431 0.000000 6.773332 2.468330 3.185057 3.579323 4.927556 1.571228 2.505020 0.000000 8.127325 3.016123 4.910498 5.289470 6.984095 2.398213 1.544543 2.463199 0.000000 6.636778 3.319466 4.639752 5.041810 6.474808 2.481896 2.437505 1.554854 1.532966 0.000000 9.030406 2.343403 1.477385 2.493277 3.650017 1.530956 2.567295 2.649472 3.788343 3.802836 0.000000 6.072247 3.726052 3.215426 3.903238 4.536860 2.650551 3.580080 1.545003 3.734799 2.580362 2.987391 0.000000 10.396587 2.825051 4.550086 4.976861 6.723185 2.596246 1.531749 3.865307 2.554461 3.816565 3.247968 5.013345 0.000000 8.994266 3.820457 4.367270 5.305475 6.469663 2.577288 1.542899 3.199533 2.528461 3.043858 2.942459 3.682646 2.498308 0.000000 4.560676 4.886088 4.565765 5.054460 5.515929 3.972168 4.762049 2.530860 4.493928 3.032780 4.487194 1.511952 6.249214 4.845110 0.000000 9.100260 4.135189 1.334815 2.146498 1.336136 3.744084 5.063505 4.145139 6.074126 5.630330 2.553994 3.700172 5.762505 5.254891 4.892828 0.000000 4.025496 5.235487 4.998625 5.147836 5.573645 4.666644 5.664215 3.202256 5.274048 3.812029 5.233347 2.526170 7.065528 6.013346 1.400148 5.274272 0.000000 4.027341 5.976853 5.722244 6.354548 6.726524 4.905745 5.347542 3.515623 4.941233 3.497031 5.438351 2.538062 6.878522 5.123794 1.397435 5.993878 2.401533 0.000000 2.733662 6.515489 6.379028 6.475399 6.797245 5.982094 6.863837 4.462512 6.281174 4.775154 6.613927 3.815482 8.284389 7.166448 2.434819 6.585460 1.392347 2.787256 0.000000 2.733060 7.132780 6.967992 7.481649 7.781116 6.174448 6.604618 4.696653 6.003792 4.527128 6.781031 3.825166 8.126272 6.432877 2.434331 7.181973 2.786537 1.394914 2.425363 0.000000 9.407023 3.933038 2.161164 1.330070 1.334767 4.260310 5.771501 4.605150 6.538729 6.129895 3.581242 4.605370 6.285174 6.457971 5.575379 2.115988 5.473826 6.900125 6.709653 7.928896 0.000000 1.769023 7.345471 7.228589 7.514262 7.794515 6.612637 7.253686 5.062940 6.583010 5.059388 7.265673 4.303291 8.739610 7.327138 2.791653 7.418676 2.396441 2.396913 1.391853 1.389383 7.828708 0.000000 6.624324 2.390370 3.335977 3.312775 4.795394 2.146794 3.285527 1.093312 3.062855 2.178196 3.197652 2.135045 4.443325 4.217659 2.751826 4.293794 2.909790 3.935087 4.139684 4.923583 4.247823 4.986610 0.000000 8.521306 2.803310 5.200207 5.309518 7.215124 2.749967 2.175237 2.916084 1.096164 2.178444 4.226189 4.380308 2.686845 3.468365 5.081402 6.452252 5.623153 5.671114 6.597281 6.640703 6.575722 7.038208 3.156382 0.000000 8.458247 4.054705 5.876157 6.341558 7.978517 3.385444 2.196865 3.416519 1.092589 2.203360 4.650712 4.505403 2.937047 2.695851 5.132299 6.998901 6.006503 5.314775 6.894727 6.297214 7.593411 7.005669 4.077232 1.757605 0.000000 6.315720 4.220682 5.095687 5.709314 6.881136 3.127671 2.879734 2.182780 2.164471 1.092592 4.191691 2.586519 4.334186 2.910215 2.853411 5.928531 3.908475 2.897450 4.756188 3.960751 6.729470 4.758118 2.991121 3.050642 2.420313 0.000000 6.092143 3.848109 5.361999 5.559640 7.033470 3.325814 3.392691 2.206297 2.199142 1.091155 4.706724 3.165072 4.630690 4.110202 3.167620 6.337174 3.618545 3.591572 4.356954 4.336032 6.578484 4.656216 2.351291 2.436201 2.723864 1.752072 0.000000 8.809900 3.320693 2.047433 3.309182 3.929140 2.180598 2.868778 2.911398 4.080717 3.937906 1.085669 2.776538 3.742215 2.655589 4.264903 2.646414 5.216779 5.022741 6.556184 6.403406 4.190637 7.044446 3.676777 4.744946 4.796415 4.038093 4.922366 0.000000 10.098778 2.581094 2.075906 2.880546 4.094773 2.156922 2.765684 3.566871 4.182479 4.542911 1.090491 4.060147 2.900764 3.164149 5.560081 3.075856 6.300120 6.470926 7.680896 7.825217 3.966521 8.335575 4.071007 4.517766 4.961803 4.968001 5.464472 1.774522 0.000000 6.531529 4.210159 3.509225 4.476009 4.944455 2.888819 3.460809 2.176192 3.816789 2.858934 2.982441 1.092768 4.902754 3.104423 2.141606 3.893695 3.407289 2.629155 4.568773 4.018033 5.206267 4.790786 3.047388 4.661245 4.409954 2.522613 3.650141 2.409611 3.972496 0.000000 6.503060 3.779381 2.540056 3.212220 3.507875 2.910447 4.139730 2.174378 4.533404 3.519720 2.802298 1.091915 5.423607 4.304926 2.122546 2.775713 2.725271 3.290841 4.069758 4.473567 3.695750 4.763849 2.445699 5.067104 5.396754 3.654951 4.066303 2.657845 3.882036 1.760485 0.000000 10.849252 3.856830 5.575776 6.061922 7.762713 3.532159 2.157124 4.617726 2.822630 4.243366 4.207465 5.729078 1.094173 2.701299 6.872967 6.747111 7.770251 7.327367 8.918738 8.534153 7.367962 9.243539 5.266905 3.009274 2.782707 4.611356 5.019134 4.535774 3.857990 5.502161 6.261315 0.000000 11.025507 3.124484 4.272736 4.794326 6.371475 2.898725 2.188920 4.363896 3.513915 4.601737 3.004182 5.318738 1.094544 2.766348 6.688814 5.387499 7.532547 7.369733 8.821781 8.684198 6.034682 9.318364 4.959260 3.713162 3.929027 5.048504 5.494414 3.475773 2.332404 5.124478 5.556289 1.764181 0.000000 10.600268 2.515806 4.756627 4.882079 6.840087 2.852973 2.188297 4.078006 2.794342 4.068456 3.675868 5.410274 1.091009 3.470134 6.578649 6.049638 7.209127 7.330486 8.406890 8.514554 6.198769 8.980031 4.400950 2.478236 3.300234 4.796373 4.691765 4.391917 3.324426 5.503222 5.762042 1.767270 1.769564 0.000000 8.089695 4.199914 4.367646 5.384343 6.313530 2.791243 2.212827 2.897809 2.813475 2.757786 3.119915 2.987944 3.476485 1.091551 4.013819 5.090928 5.286035 4.146204 6.377601 5.462559 6.426180 6.431873 3.988112 3.860475 3.007739 2.316735 3.810179 2.585546 3.644825 2.239188 3.719054 3.733857 3.766711 4.353507 0.000000 9.751168 4.106222 4.155493 5.217768 6.186992 2.934122 2.194734 3.837161 3.493366 4.003497 2.735221 4.140053 2.711246 1.093568 5.445911 4.917590 6.613550 5.792383 7.834626 7.150216 6.301593 8.047869 4.819235 4.323141 3.721977 3.896928 5.087396 2.315610 2.704802 3.477446 4.536666 2.984387 2.525683 3.745339 1.768972 0.000000 9.448076 4.623607 5.444918 6.339480 7.560169 3.511102 2.162483 4.040463 2.744593 3.503078 4.002461 4.584262 2.751554 1.093362 5.583542 6.342460 6.778321 5.664904 7.833721 6.885217 7.522283 7.861150 5.036055 3.670272 2.463351 3.247715 4.471539 3.727728 4.104055 3.972500 5.308104 2.498737 3.146784 3.742154 1.761770 1.760882 0.000000 8.791976 0.965523 3.692814 3.389013 5.487986 2.004208 2.679073 2.582658 2.711703 3.076225 3.212585 4.032769 3.019465 4.157280 4.976832 4.990822 5.221026 6.017008 6.393213 7.066546 4.630408 7.210849 2.321705 2.200341 3.731875 4.101759 3.379419 4.105059 3.486100 4.601816 4.251524 3.912630 3.587179 2.502054 4.522529 4.638085 4.816207 0.000000 9.185268 4.850336 2.115929 3.179184 2.160549 4.182476 5.305904 4.533504 6.384506 5.912110 2.875817 3.826358 6.069083 5.178333 4.998566 1.078694 5.572079 5.911336 6.839114 7.122532 3.167552 7.509376 4.884087 6.915680 7.208847 6.020908 6.702952 2.546339 3.378824 3.742455 2.979930 6.963095 5.636414 6.524864 4.913554 4.729943 6.235057 5.712492 0.000000 4.872986 4.751280 4.483287 4.393091 4.883220 4.440460 5.650051 3.151490 5.378210 4.060971 4.945843 2.725533 6.928766 6.202534 2.155477 4.779627 1.085317 3.389001 2.139362 3.871807 4.626853 3.376740 2.565219 5.574198 6.246012 4.404538 3.890352 5.114843 5.969884 3.757783 2.603805 7.739852 7.337575 6.952192 5.615018 6.724653 7.052440 4.766997 5.260356 0.000000 9.224848 1.873035 2.045642 1.028464 3.207520 2.702583 4.113279 3.358977 4.758674 4.668084 2.669533 4.075396 4.470899 5.177974 5.184774 3.105260 5.237054 6.482498 6.538128 7.583940 2.179923 7.588520 2.960520 4.599754 5.828408 5.482751 5.101072 3.653613 2.959483 4.718230 3.614764 5.555639 4.432970 4.190532 5.374190 5.224467 6.135457 2.523939 4.084144 4.471058 0.000000 2.871240 7.022927 6.929109 6.839150 7.127094 6.676913 7.652112 5.203752 7.038740 5.580562 7.313423 4.682280 9.009908 8.083867 3.416788 7.104965 2.156883 3.870265 1.083020 3.404959 6.945932 2.153972 4.691674 7.224764 7.699437 5.689607 5.057636 7.355895 8.360386 5.523324 4.795991 9.688005 9.551113 9.029465 7.349989 8.742503 8.773958 6.851759 7.455340 2.470067 6.875931 0.000000 2.872837 8.013475 7.868792 8.463767 8.729049 6.978104 7.234035 5.554870 6.593209 5.198936 7.577797 4.694730 8.748371 6.901933 3.415153 8.063169 3.869515 2.157902 3.405918 1.082982 8.936043 2.152653 5.880488 7.292292 6.728758 4.479124 5.023360 7.111573 8.592197 4.702294 5.394641 9.050589 9.322455 9.203854 5.898829 7.630331 7.225312 7.935393 7.910596 4.954774 8.568550 4.297965 0.000000 9.772731 4.502207 3.193092 2.116129 2.160415 5.064775 6.581688 5.336962 7.233263 6.821550 4.554821 5.430779 7.020534 7.396191 6.251561 3.168152 5.935689 7.617376 7.068531 8.544340 1.078773 8.287708 4.798886 7.138653 8.312457 7.501661 7.143764 5.233587 4.882969 6.134434 4.543517 8.113018 6.812285 6.794826 7.387435 7.288306 8.440932 5.072225 4.192665 4.976673 2.641739 7.146344 9.585458 0.000000 4.874518 6.118709 5.828944 6.642046 7.014474 4.880160 5.069376 3.701102 4.780416 3.518243 5.327557 2.745976 6.584656 4.557891 2.152400 6.111462 3.388757 1.084639 3.871851 2.141507 7.277495 3.376302 4.373295 5.660607 5.001921 2.665198 3.845211 4.756312 6.289044 2.394115 3.587033 6.925685 7.036833 7.176068 3.510164 5.198662 4.998440 6.222288 5.886283 4.291977 6.788677 4.954844 2.470930 8.093989 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:6.2165,.1489,-.3414;-2.695,-.3078,-1.5444;-2.5733,1.6823,.438;-2.7082,2.2115,-.8003;-2.347,3.8701,.5868;-2.0778,-.686,-.2806;-2.3862,-2.1967,.0278;-.5157,-.5921,-.4209;-1.3059,-2.8886,-.8323;-.0364,-2.0597,-.6054;-2.7493,.2452,.7321;.2362,.1426,.7113;-3.8035,-2.6239,-.3662;-2.1659,-2.5296,1.5182;1.7297,.1561,.4757;-2.3666,2.715,1.2581;2.2794,.9672,-.5245;2.5922,-.6518,1.2214;3.6477,.9732,-.7821;3.9662,-.6612,.9813;-2.5559,3.5279,-.6863;4.4764,.1522,-.0229;-.3296,-.0302,-1.3401;-1.6021,-2.8664,-1.8874;-1.1847,-3.9396,-.5595;.4735,-2.3998,.2991;.6802,-2.152,-1.423;-2.346,.1113,1.7312;-3.8228,.0539,.7489;.0217,-.3322,1.6718;-.1069,1.1772,.775;-3.9284,-3.6924,-.1665;-4.5648,-2.0912,.2123;-4.0018,-2.4544,-1.4256;-1.1956,-2.1986,1.8931;-2.9426,-2.087,2.1481;-2.2176,-3.6134,1.6529;-2.3073,-.8171,-2.2673;-2.2301,2.5858,2.3203;1.6318,1.6076,-1.1148;-2.8137,1.5609,-1.5898;4.062,1.6064,-1.5569;4.6239,-1.2914,1.5671;-2.5997,4.1933,-1.5343;2.1921,-1.2863,2.0049; 0.3814053 0.1436761 0.1157038 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= 1.27D-06 NBF= 630 NBsUse= 628 1.00D-06 EigRej= 8.83D-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= 646 646 646 646 646 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.50825952345 -1361.50825952347 -0.000000000017 -1361.50825952 2 1.356319499944e+03 -7.141976097023e+03 2.435778126916e+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 4.3921 282.29 0.0013 0.000 85 86 0.70568 -1361.34685184 2 Singlet-A 5.0045 247.75 0.0001 0.000 84 86 0.70180 3 Singlet-A 5.0853 243.81 0.0089 0.000 84 87 0.19332 84 88 -0.29916 85 87 0.53025 85 88 0.28291 4 Singlet-A 5.3665 231.03 0.0076 0.000 83 86 0.70432 5 Singlet-A 5.5734 222.46 0.2282 0.000 84 87 0.24511 85 87 -0.33595 85 88 0.55697 6 Singlet-A 5.8299 212.67 0.0014 0.000 85 89 -0.32908 85 90 -0.40832 85 91 0.41412 85 92 -0.12058 85 94 0.10843 7 Singlet-A 5.9304 209.07 0.0002 0.000 85 89 0.61049 85 90 -0.14834 85 91 0.25171 85 93 -0.11864 85 94 0.10729 8 Singlet-A 6.0549 204.77 0.0231 0.000 75 86 -0.24319 76 86 -0.41110 82 86 0.50630 9 Singlet-A 6.1008 203.23 0.0039 0.000 85 89 0.10563 85 90 -0.45422 85 91 -0.21006 85 93 0.45563 85 94 -0.11673 10 Singlet-A 6.1596 201.29 0.0143 0.000 75 86 0.27555 76 86 0.36853 77 86 -0.12103 79 86 -0.14711 80 86 -0.14813 82 86 0.45989 PT33343.300S 2024-12-24T05:23:20.000 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1.48295 1.49623 1.49879 1.49994 1.50970 1.51719 1.53003 1.53613 1.54298 1.54502 1.55069 1.56057 1.56813 1.57465 1.58619 1.59069 1.59999 1.60422 1.60589 1.61613 1.61732 1.62327 1.63028 1.63694 1.64609 1.65375 1.65741 1.66378 1.67776 1.67878 1.68408 1.69100 1.69759 1.70639 1.71609 1.72173 1.72455 1.72965 1.73860 1.74766 1.75212 1.75830 1.76925 1.77723 1.78182 1.79443 1.79647 1.80967 1.81506 1.82384 1.83708 1.84104 1.85038 1.86385 1.86553 1.88649 1.89448 1.89731 1.90738 1.91621 1.92548 1.92911 1.93980 1.94271 1.95194 1.96052 1.97248 1.97459 1.98638 1.99281 2.00220 2.01858 2.03249 2.05065 2.05296 2.06698 2.07519 2.07780 2.08896 2.09175 2.09952 2.11275 2.12850 2.13834 2.14534 2.17084 2.17180 2.19793 2.20476 2.20582 2.22745 2.23531 2.26068 2.26372 2.26901 2.27118 2.28487 2.29354 2.30145 2.31441 2.32390 2.33277 2.35782 2.36101 2.37234 2.39400 2.39975 2.40603 2.41332 2.42183 2.42828 2.43415 2.45000 2.45862 2.47892 2.48181 2.50549 2.50892 2.51935 2.53245 2.53806 2.55007 2.55905 2.57286 2.58449 2.58730 2.58999 2.60781 2.61195 2.62186 2.62765 2.62868 2.63707 2.64681 2.65479 2.66955 2.68125 2.68284 2.69673 2.70121 2.70358 2.71469 2.73006 2.73525 2.74348 2.75343 2.76342 2.76386 2.77067 2.77327 2.78802 2.80722 2.82109 2.82760 2.83580 2.84028 2.85686 2.86560 2.86891 2.87462 2.89430 2.90365 2.91224 2.91830 2.92257 2.93086 2.93567 2.93912 2.94953 2.97788 2.98306 3.02117 3.02672 3.03387 3.06398 3.07800 3.08816 3.09620 3.11867 3.12444 3.13869 3.14945 3.16389 3.18987 3.20366 3.21519 3.22420 3.26782 3.27799 3.29286 3.31919 3.34597 3.37584 3.38131 3.42889 3.47458 3.49270 3.49422 3.50804 3.60056 3.61694 3.64885 3.65916 3.68449 3.70782 3.75004 3.77114 3.78418 3.79595 3.80024 3.81288 3.82854 3.83402 3.84808 3.86795 3.87675 3.89617 3.91462 3.98099 3.99007 4.04147 4.07470 4.12333 4.14794 4.15077 4.16910 4.22710 4.28456 4.33226 4.34416 4.37175 4.43893 4.45836 4.74508 4.82350 4.83378 5.11710 5.20749 5.43701 5.46746 5.65330 9.77167 23.56645 23.74815 23.78870 23.86024 23.87350 23.88862 23.90473 23.91733 23.94718 23.95583 23.96098 23.98038 24.00293 24.01089 24.06518 24.08933 24.16945 25.82627 26.11013 26.59170 35.45098 35.48754 35.63487 49.97858 215.76334 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 0.340974 -0.325469 0.186850 -0.133854 -0.178946 0.778240 0.238105 0.013861 -0.528479 -0.645550 -0.585839 -0.770203 -0.425688 -0.715881 0.736722 0.061562 -0.690021 -0.217626 -0.782665 -0.673555 0.037149 0.753947 0.180002 0.162836 0.178649 0.184365 0.172533 0.219554 0.255172 0.164776 0.180464 0.162427 0.159146 0.167248 0.167702 0.161513 0.170737 0.306129 0.221989 0.161639 0.417841 0.178791 0.178061 0.220348 0.154441 1.00000 -13.6570 2.8810 -0.7936 13.9801 -129.2640 -121.4002 -117.7892 -12.8336 3.2793 -10.7148 -6.4462 1.4176 5.0286 -12.8336 3.2793 -10.7148 -209.6747 -1.5814 -16.0419 -46.1238 29.7138 6.7565 -40.7464 23.0049 -44.5957 2.3616 -8824.3265 -3092.2751 -712.8086 -188.0175 34.0923 -41.3295 -214.3586 34.4953 9.3282 -1780.8450 -1410.6544 -551.3652 -117.7026 106.8378 -74.4756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum metconazole_trans CONF26 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5082595 RMSD=3.560e-09 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.4914443606 -2.7221005074 -0.1054242342 0 2.3929085692 1.2111579375 1.7487337713 0 1.6986814159 2.5957998405 -0.59785838 0 1.3944470412 3.304213899 0.5145277929 0 0.5466035684 4.3764811604 -1.1992506621 0 2.2081348906 0.4059553582 0.5493168929 0 3.2001786277 -0.8138151466 0.5727082636 0 0.7667465007 -0.2192834292 0.5646361792 0 2.4250780507 -1.792942159 1.4816326827 0 0.9699656963 -1.6952721995 1.0093049265 0 2.5388985598 1.3806826204 -0.5839652597 0 -0.0527565173 -0.0970414875 -0.7393984242 0 4.5813587654 -0.4674014678 1.1371495607 0 3.3796390761 -1.4282533264 -0.8311426105 0 -1.4121299396 -0.7461929922 -0.6101472291 0 1.1802504707 3.2783943041 -1.6211004476 0 -2.4099648631 -0.1463387005 0.1676149246 0 -1.7002548989 -1.9635996451 -1.2328256681 0 -3.6589061045 -0.7404934375 0.3281008201 0 -2.9447758659 -2.5764585193 -1.0866908795 0 0.6906642502 4.3644564261 0.127665173 0 -3.909375619 -1.9555903617 -0.3028181875 0 0.2130657419 0.3206550166 1.3374462682 0 2.5168672098 -1.4788618038 2.527818061 0 2.8278643293 -2.8066441398 1.4190120461 0 0.8085035475 -2.3639017284 0.1604108669 0 0.255012298 -1.9882765538 1.7797657755 0 2.3939504829 0.9275045293 -1.559822242 0 3.5738210287 1.7115772323 -0.4911479472 0 0.4935306365 -0.553900274 -1.5682488126 0 -0.2014280509 0.9558270603 -0.9876765637 0 5.1980180198 -1.3708022011 1.1656575747 0 5.1032758745 0.2660969981 0.5145676028 0 4.5204523965 -0.0697740556 2.1512912011 0 2.4327726201 -1.6473410605 -1.3280615215 0 3.9630129753 -0.7738080553 -1.4848002564 0 3.9286374424 -2.3694755109 -0.7409134231 0 2.1683980305 0.6937054989 2.532362261 0 1.2780875711 2.9442910804 -2.6420727083 0 -2.2133203873 0.8016817359 0.6580240682 0 1.6580147103 2.9031509988 1.4241533876 0 -4.4239275412 -0.2661631887 0.9303352364 0 -3.1555638159 -3.5196430869 -1.5753839341 0 0.3044370899 5.091234948 0.8250700126 0 -0.945906894 -2.4469572832 -1.8441901499 Gaussian 16 24-Dec-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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:-5.4914,-2.7221,-.1054;2.3929,1.2112,1.7487;1.6987,2.5958,-.5979;1.3944,3.3042,.5145;.5466,4.3765,-1.1993;2.2081,.406,.5493;3.2002,-.8138,.5727;.7667,-.2193,.5646;2.4251,-1.7929,1.4816;.97,-1.6953,1.0093;2.5389,1.3807,-.584;-.0528,-.097,-.7394;4.5814,-.4674,1.1372;3.3796,-1.4283,-.8311;-1.4121,-.7462,-.6101;1.1803,3.2784,-1.6211;-2.41,-.1463,.1676;-1.7003,-1.9636,-1.2328;-3.6589,-.7405,.3281;-2.9448,-2.5765,-1.0867;.6907,4.3645,.1277;-3.9094,-1.9556,-.3028;.2131,.3207,1.3374;2.5169,-1.4789,2.5278;2.8279,-2.8066,1.419;.8085,-2.3639,.1604;.255,-1.9883,1.7798;2.3939,.9275,-1.5598;3.5738,1.7116,-.4911;.4935,-.5539,-1.5682;-.2014,.9558,-.9877;5.198,-1.3708,1.1657;5.1033,.2661,.5146;4.5205,-.0698,2.1513;2.4328,-1.6473,-1.3281;3.963,-.7738,-1.4848;3.9286,-2.3695,-.7409;2.1684,.6937,2.5324;1.2781,2.9443,-2.6421;-2.2133,.8017,.658;1.658,2.9032,1.4242;-4.4239,-.2662,.9303;-3.1556,-3.5196,-1.5754;.3044,5.0912,.8251;-.9459,-2.447,-1.8442; 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 CONF26 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 1988.4324940871 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 -0.0564809467 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.003968 0.000000 8.956588 2.811704 0.000000 9.171494 2.626989 1.353445 0.000000 9.383195 4.703055 2.204491 2.192175 0.000000 8.336482 1.456397 2.524079 3.010515 4.645778 0.000000 8.924445 2.476941 3.905150 4.496912 6.092657 1.572431 0.000000 6.773332 2.468330 3.185057 3.579323 4.927556 1.571228 2.505020 0.000000 8.127325 3.016123 4.910498 5.289470 6.984095 2.398213 1.544543 2.463199 0.000000 6.636778 3.319466 4.639752 5.041810 6.474808 2.481896 2.437505 1.554854 1.532966 0.000000 9.030406 2.343403 1.477385 2.493277 3.650017 1.530956 2.567295 2.649472 3.788343 3.802836 0.000000 6.072247 3.726052 3.215426 3.903238 4.536860 2.650551 3.580080 1.545003 3.734799 2.580362 2.987391 0.000000 10.396587 2.825051 4.550086 4.976861 6.723185 2.596246 1.531749 3.865307 2.554461 3.816565 3.247968 5.013345 0.000000 8.994266 3.820457 4.367270 5.305475 6.469663 2.577288 1.542899 3.199533 2.528461 3.043858 2.942459 3.682646 2.498308 0.000000 4.560676 4.886088 4.565765 5.054460 5.515929 3.972168 4.762049 2.530860 4.493928 3.032780 4.487194 1.511952 6.249214 4.845110 0.000000 9.100260 4.135189 1.334815 2.146498 1.336136 3.744084 5.063505 4.145139 6.074126 5.630330 2.553994 3.700172 5.762505 5.254891 4.892828 0.000000 4.025496 5.235487 4.998625 5.147836 5.573645 4.666644 5.664215 3.202256 5.274048 3.812029 5.233347 2.526170 7.065528 6.013346 1.400148 5.274272 0.000000 4.027341 5.976853 5.722244 6.354548 6.726524 4.905745 5.347542 3.515623 4.941233 3.497031 5.438351 2.538062 6.878522 5.123794 1.397435 5.993878 2.401533 0.000000 2.733662 6.515489 6.379028 6.475399 6.797245 5.982094 6.863837 4.462512 6.281174 4.775154 6.613927 3.815482 8.284389 7.166448 2.434819 6.585460 1.392347 2.787256 0.000000 2.733060 7.132780 6.967992 7.481649 7.781116 6.174448 6.604618 4.696653 6.003792 4.527128 6.781031 3.825166 8.126272 6.432877 2.434331 7.181973 2.786537 1.394914 2.425363 0.000000 9.407023 3.933038 2.161164 1.330070 1.334767 4.260310 5.771501 4.605150 6.538729 6.129895 3.581242 4.605370 6.285174 6.457971 5.575379 2.115988 5.473826 6.900125 6.709653 7.928896 0.000000 1.769023 7.345471 7.228589 7.514262 7.794515 6.612637 7.253686 5.062940 6.583010 5.059388 7.265673 4.303291 8.739610 7.327138 2.791653 7.418676 2.396441 2.396913 1.391853 1.389383 7.828708 0.000000 6.624324 2.390370 3.335977 3.312775 4.795394 2.146794 3.285527 1.093312 3.062855 2.178196 3.197652 2.135045 4.443325 4.217659 2.751826 4.293794 2.909790 3.935087 4.139684 4.923583 4.247823 4.986610 0.000000 8.521306 2.803310 5.200207 5.309518 7.215124 2.749967 2.175237 2.916084 1.096164 2.178444 4.226189 4.380308 2.686845 3.468365 5.081402 6.452252 5.623153 5.671114 6.597281 6.640703 6.575722 7.038208 3.156382 0.000000 8.458247 4.054705 5.876157 6.341558 7.978517 3.385444 2.196865 3.416519 1.092589 2.203360 4.650712 4.505403 2.937047 2.695851 5.132299 6.998901 6.006503 5.314775 6.894727 6.297214 7.593411 7.005669 4.077232 1.757605 0.000000 6.315720 4.220682 5.095687 5.709314 6.881136 3.127671 2.879734 2.182780 2.164471 1.092592 4.191691 2.586519 4.334186 2.910215 2.853411 5.928531 3.908475 2.897450 4.756188 3.960751 6.729470 4.758118 2.991121 3.050642 2.420313 0.000000 6.092143 3.848109 5.361999 5.559640 7.033470 3.325814 3.392691 2.206297 2.199142 1.091155 4.706724 3.165072 4.630690 4.110202 3.167620 6.337174 3.618545 3.591572 4.356954 4.336032 6.578484 4.656216 2.351291 2.436201 2.723864 1.752072 0.000000 8.809900 3.320693 2.047433 3.309182 3.929140 2.180598 2.868778 2.911398 4.080717 3.937906 1.085669 2.776538 3.742215 2.655589 4.264903 2.646414 5.216779 5.022741 6.556184 6.403406 4.190637 7.044446 3.676777 4.744946 4.796415 4.038093 4.922366 0.000000 10.098778 2.581094 2.075906 2.880546 4.094773 2.156922 2.765684 3.566871 4.182479 4.542911 1.090491 4.060147 2.900764 3.164149 5.560081 3.075856 6.300120 6.470926 7.680896 7.825217 3.966521 8.335575 4.071007 4.517766 4.961803 4.968001 5.464472 1.774522 0.000000 6.531529 4.210159 3.509225 4.476009 4.944455 2.888819 3.460809 2.176192 3.816789 2.858934 2.982441 1.092768 4.902754 3.104423 2.141606 3.893695 3.407289 2.629155 4.568773 4.018033 5.206267 4.790786 3.047388 4.661245 4.409954 2.522613 3.650141 2.409611 3.972496 0.000000 6.503060 3.779381 2.540056 3.212220 3.507875 2.910447 4.139730 2.174378 4.533404 3.519720 2.802298 1.091915 5.423607 4.304926 2.122546 2.775713 2.725271 3.290841 4.069758 4.473567 3.695750 4.763849 2.445699 5.067104 5.396754 3.654951 4.066303 2.657845 3.882036 1.760485 0.000000 10.849252 3.856830 5.575776 6.061922 7.762713 3.532159 2.157124 4.617726 2.822630 4.243366 4.207465 5.729078 1.094173 2.701299 6.872967 6.747111 7.770251 7.327367 8.918738 8.534153 7.367962 9.243539 5.266905 3.009274 2.782707 4.611356 5.019134 4.535774 3.857990 5.502161 6.261315 0.000000 11.025507 3.124484 4.272736 4.794326 6.371475 2.898725 2.188920 4.363896 3.513915 4.601737 3.004182 5.318738 1.094544 2.766348 6.688814 5.387499 7.532547 7.369733 8.821781 8.684198 6.034682 9.318364 4.959260 3.713162 3.929027 5.048504 5.494414 3.475773 2.332404 5.124478 5.556289 1.764181 0.000000 10.600268 2.515806 4.756627 4.882079 6.840087 2.852973 2.188297 4.078006 2.794342 4.068456 3.675868 5.410274 1.091009 3.470134 6.578649 6.049638 7.209127 7.330486 8.406890 8.514554 6.198769 8.980031 4.400950 2.478236 3.300234 4.796373 4.691765 4.391917 3.324426 5.503222 5.762042 1.767270 1.769564 0.000000 8.089695 4.199914 4.367646 5.384343 6.313530 2.791243 2.212827 2.897809 2.813475 2.757786 3.119915 2.987944 3.476485 1.091551 4.013819 5.090928 5.286035 4.146204 6.377601 5.462559 6.426180 6.431873 3.988112 3.860475 3.007739 2.316735 3.810179 2.585546 3.644825 2.239188 3.719054 3.733857 3.766711 4.353507 0.000000 9.751168 4.106222 4.155493 5.217768 6.186992 2.934122 2.194734 3.837161 3.493366 4.003497 2.735221 4.140053 2.711246 1.093568 5.445911 4.917590 6.613550 5.792383 7.834626 7.150216 6.301593 8.047869 4.819235 4.323141 3.721977 3.896928 5.087396 2.315610 2.704802 3.477446 4.536666 2.984387 2.525683 3.745339 1.768972 0.000000 9.448076 4.623607 5.444918 6.339480 7.560169 3.511102 2.162483 4.040463 2.744593 3.503078 4.002461 4.584262 2.751554 1.093362 5.583542 6.342460 6.778321 5.664904 7.833721 6.885217 7.522283 7.861150 5.036055 3.670272 2.463351 3.247715 4.471539 3.727728 4.104055 3.972500 5.308104 2.498737 3.146784 3.742154 1.761770 1.760882 0.000000 8.791976 0.965523 3.692814 3.389013 5.487986 2.004208 2.679073 2.582658 2.711703 3.076225 3.212585 4.032769 3.019465 4.157280 4.976832 4.990822 5.221026 6.017008 6.393213 7.066546 4.630408 7.210849 2.321705 2.200341 3.731875 4.101759 3.379419 4.105059 3.486100 4.601816 4.251524 3.912630 3.587179 2.502054 4.522529 4.638085 4.816207 0.000000 9.185268 4.850336 2.115929 3.179184 2.160549 4.182476 5.305904 4.533504 6.384506 5.912110 2.875817 3.826358 6.069083 5.178333 4.998566 1.078694 5.572079 5.911336 6.839114 7.122532 3.167552 7.509376 4.884087 6.915680 7.208847 6.020908 6.702952 2.546339 3.378824 3.742455 2.979930 6.963095 5.636414 6.524864 4.913554 4.729943 6.235057 5.712492 0.000000 4.872986 4.751280 4.483287 4.393091 4.883220 4.440460 5.650051 3.151490 5.378210 4.060971 4.945843 2.725533 6.928766 6.202534 2.155477 4.779627 1.085317 3.389001 2.139362 3.871807 4.626853 3.376740 2.565219 5.574198 6.246012 4.404538 3.890352 5.114843 5.969884 3.757783 2.603805 7.739852 7.337575 6.952192 5.615018 6.724653 7.052440 4.766997 5.260356 0.000000 9.224848 1.873035 2.045642 1.028464 3.207520 2.702583 4.113279 3.358977 4.758674 4.668084 2.669533 4.075396 4.470899 5.177974 5.184774 3.105260 5.237054 6.482498 6.538128 7.583940 2.179923 7.588520 2.960520 4.599754 5.828408 5.482751 5.101072 3.653613 2.959483 4.718230 3.614764 5.555639 4.432970 4.190532 5.374190 5.224467 6.135457 2.523939 4.084144 4.471058 0.000000 2.871240 7.022927 6.929109 6.839150 7.127094 6.676913 7.652112 5.203752 7.038740 5.580562 7.313423 4.682280 9.009908 8.083867 3.416788 7.104965 2.156883 3.870265 1.083020 3.404959 6.945932 2.153972 4.691674 7.224764 7.699437 5.689607 5.057636 7.355895 8.360386 5.523324 4.795991 9.688005 9.551113 9.029465 7.349989 8.742503 8.773958 6.851759 7.455340 2.470067 6.875931 0.000000 2.872837 8.013475 7.868792 8.463767 8.729049 6.978104 7.234035 5.554870 6.593209 5.198936 7.577797 4.694730 8.748371 6.901933 3.415153 8.063169 3.869515 2.157902 3.405918 1.082982 8.936043 2.152653 5.880488 7.292292 6.728758 4.479124 5.023360 7.111573 8.592197 4.702294 5.394641 9.050589 9.322455 9.203854 5.898829 7.630331 7.225312 7.935393 7.910596 4.954774 8.568550 4.297965 0.000000 9.772731 4.502207 3.193092 2.116129 2.160415 5.064775 6.581688 5.336962 7.233263 6.821550 4.554821 5.430779 7.020534 7.396191 6.251561 3.168152 5.935689 7.617376 7.068531 8.544340 1.078773 8.287708 4.798886 7.138653 8.312457 7.501661 7.143764 5.233587 4.882969 6.134434 4.543517 8.113018 6.812285 6.794826 7.387435 7.288306 8.440932 5.072225 4.192665 4.976673 2.641739 7.146344 9.585458 0.000000 4.874518 6.118709 5.828944 6.642046 7.014474 4.880160 5.069376 3.701102 4.780416 3.518243 5.327557 2.745976 6.584656 4.557891 2.152400 6.111462 3.388757 1.084639 3.871851 2.141507 7.277495 3.376302 4.373295 5.660607 5.001921 2.665198 3.845211 4.756312 6.289044 2.394115 3.587033 6.925685 7.036833 7.176068 3.510164 5.198662 4.998440 6.222288 5.886283 4.291977 6.788677 4.954844 2.470930 8.093989 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:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2/rA:45nClONNN2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/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;s4;s19;s20;s21;s18;/rC:6.2165,.1489,-.3414;-2.695,-.3078,-1.5444;-2.5733,1.6823,.438;-2.7082,2.2115,-.8003;-2.347,3.8701,.5868;-2.0778,-.686,-.2806;-2.3862,-2.1967,.0278;-.5157,-.5921,-.4209;-1.3059,-2.8886,-.8323;-.0364,-2.0597,-.6054;-2.7493,.2452,.7321;.2362,.1426,.7113;-3.8035,-2.6239,-.3662;-2.1659,-2.5296,1.5182;1.7297,.1561,.4757;-2.3666,2.715,1.2581;2.2794,.9672,-.5245;2.5922,-.6518,1.2214;3.6477,.9732,-.7821;3.9662,-.6612,.9813;-2.5559,3.5279,-.6863;4.4764,.1522,-.0229;-.3296,-.0302,-1.3401;-1.6021,-2.8664,-1.8874;-1.1847,-3.9396,-.5595;.4735,-2.3998,.2991;.6802,-2.152,-1.423;-2.346,.1113,1.7312;-3.8228,.0539,.7489;.0217,-.3322,1.6718;-.1069,1.1772,.775;-3.9284,-3.6924,-.1665;-4.5648,-2.0912,.2123;-4.0018,-2.4544,-1.4256;-1.1956,-2.1986,1.8931;-2.9426,-2.087,2.1481;-2.2176,-3.6134,1.6529;-2.3073,-.8171,-2.2673;-2.2301,2.5858,2.3203;1.6318,1.6076,-1.1148;-2.8137,1.5609,-1.5898;4.062,1.6064,-1.5569;4.6239,-1.2914,1.5671;-2.5997,4.1933,-1.5343;2.1921,-1.2863,2.0049; 0.3814053 0.1436761 0.1157038 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= 1.23D-06 NBF= 1073 NBsUse= 1069 1.00D-06 EigRej= 9.93D-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= 1186 1186 1186 1186 1186 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1361.51469051609 -1361.57155545528 -0.056864939190 -1361.57151941604 0.000036039244 -1361.57182787250 -0.000308456457 -1361.57185709053 -0.000029218036 -1361.57186084321 -0.000003752671 -1361.57186117728 -0.000000334077 -1361.57186119310 -0.000000015820 -1361.57186119655 -0.000000003448 -1361.57186119709 -0.000000000536 -1361.57186119707 0.000000000019 -1361.57186119700 0.000000000069 -1361.57186120 12 1.356047554856e+03 -7.142082514564e+03 2.436092887871e+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. PT34373.200S 2024-12-24T06:35:21.000 -101.56046 -19.15570 -14.47066 -14.45613 -14.36407 -10.29750 -10.29561 -10.26190 -10.25264 -10.24341 -10.19685 -10.19583 -10.19257 -10.19185 -10.19115 -10.18830 -10.18765 -10.18354 -10.16918 -10.16878 -10.16466 -10.16049 -9.47514 -7.23885 -7.23045 -7.23012 -1.16430 -1.05623 -0.97166 -0.92926 -0.89929 -0.86511 -0.84881 -0.79800 -0.79471 -0.76628 -0.75676 -0.71683 -0.71303 -0.69362 -0.68870 -0.68292 -0.64786 -0.63084 -0.61955 -0.59824 -0.58163 -0.56912 -0.55505 -0.54107 -0.52191 -0.51606 -0.50820 -0.49074 -0.48769 -0.48609 -0.46917 -0.46824 -0.45297 -0.44504 -0.43957 -0.43170 -0.42717 -0.42510 -0.42236 -0.40553 -0.39968 -0.39105 -0.38406 -0.37249 -0.37154 -0.36369 -0.36032 -0.35918 -0.35048 -0.34900 -0.33956 -0.33851 -0.32650 -0.32555 -0.32512 -0.32095 -0.29877 -0.27509 -0.25296 -0.07354 -0.03467 -0.03104 -0.01948 -0.01259 -0.00151 0.00162 0.00336 0.00391 0.01777 0.02076 0.02146 0.02546 0.02922 0.03478 0.04015 0.04143 0.04284 0.04718 0.04890 0.05347 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0.96941 0.97200 0.97595 0.97928 0.98697 0.98972 0.99266 1.00931 1.01400 1.01688 1.02072 1.02789 1.02964 1.03886 1.04042 1.04689 1.05584 1.06331 1.06710 1.07349 1.07650 1.07830 1.08711 1.08962 1.09602 1.09844 1.10074 1.10835 1.11102 1.11378 1.11805 1.12136 1.12597 1.13526 1.13814 1.14377 1.14598 1.14968 1.15303 1.15818 1.16299 1.16923 1.17213 1.17642 1.18121 1.18458 1.19010 1.19093 1.19585 1.19960 1.20471 1.20924 1.21002 1.21305 1.21653 1.22438 1.22911 1.23200 1.23872 1.24908 1.25104 1.25861 1.26439 1.26755 1.26979 1.27302 1.27874 1.28514 1.28837 1.29052 1.29435 1.29984 1.30338 1.31046 1.31375 1.31583 1.32086 1.32790 1.33776 1.34067 1.34489 1.35469 1.35645 1.35856 1.36555 1.36717 1.37576 1.38208 1.38574 1.39116 1.39560 1.40086 1.40571 1.40947 1.41569 1.41896 1.42693 1.43042 1.44136 1.44484 1.44959 1.45435 1.45969 1.46250 1.46824 1.47300 1.47750 1.48546 1.48745 1.49297 1.49505 1.49860 1.50785 1.50846 1.51550 1.52244 1.52607 1.52890 1.53523 1.54428 1.54787 1.55286 1.56267 1.57093 1.57439 1.57767 1.58197 1.59563 1.59829 1.60187 1.60992 1.61613 1.62033 1.62250 1.63161 1.64002 1.64915 1.65438 1.65538 1.66042 1.66957 1.68008 1.68177 1.68924 1.69773 1.70214 1.70728 1.71317 1.72533 1.73121 1.73580 1.74248 1.75244 1.75962 1.76911 1.77182 1.78724 1.79171 1.80579 1.80779 1.81860 1.82039 1.83065 1.83356 1.84980 1.86261 1.86633 1.87387 1.89023 1.89384 1.89707 1.90583 1.91024 1.91861 1.92215 1.92349 1.93941 1.94739 1.95354 1.95716 1.97043 1.97754 1.98187 1.98593 2.00407 2.01296 2.01409 2.01937 2.02936 2.03251 2.03917 2.04516 2.05814 2.06880 2.07384 2.08755 2.09622 2.10485 2.11003 2.11333 2.12393 2.13197 2.13790 2.15023 2.15346 2.15784 2.16727 2.17909 2.18167 2.19461 2.19801 2.20328 2.21126 2.21686 2.23347 2.23619 2.23873 2.24212 2.26208 2.26230 2.27565 2.27927 2.28652 2.30073 2.31447 2.32561 2.33145 2.34111 2.34904 2.36179 2.36691 2.37847 2.38140 2.38555 2.40664 2.41266 2.41506 2.42514 2.43048 2.44181 2.45744 2.46887 2.47785 2.48489 2.49972 2.50399 2.51078 2.52241 2.54020 2.54965 2.55698 2.56295 2.57005 2.59717 2.61308 2.62076 2.63259 2.64730 2.66342 2.67451 2.67803 2.68772 2.69575 2.73074 2.75791 2.77694 2.78604 2.78804 2.80216 2.80901 2.81138 2.81361 2.82206 2.83010 2.83191 2.85437 2.85936 2.86558 2.86939 2.87318 2.87668 2.88757 2.89258 2.90294 2.90846 2.91434 2.91669 2.93067 2.93569 2.94856 2.94918 2.95828 2.96455 2.98198 2.98489 2.99698 2.99918 3.00606 3.01403 3.01620 3.02908 3.03894 3.04500 3.05940 3.06092 3.07121 3.07887 3.08500 3.09127 3.09931 3.10465 3.11036 3.13060 3.13195 3.14069 3.15342 3.15810 3.16142 3.16920 3.17796 3.18470 3.18623 3.19768 3.20494 3.20771 3.22269 3.23311 3.23561 3.24171 3.24956 3.25382 3.25959 3.26992 3.27103 3.28056 3.29193 3.29379 3.29923 3.30812 3.31783 3.31938 3.32406 3.32759 3.33009 3.34274 3.35042 3.36258 3.37055 3.37393 3.38298 3.38748 3.39272 3.39666 3.41230 3.41886 3.42321 3.43508 3.44242 3.45044 3.45569 3.46891 3.47596 3.47799 3.48661 3.50006 3.50383 3.51819 3.53146 3.53640 3.54926 3.55205 3.56084 3.57384 3.57723 3.58197 3.59411 3.60344 3.60851 3.62241 3.63332 3.63730 3.65455 3.65720 3.66555 3.67448 3.68424 3.69295 3.71011 3.71649 3.72946 3.73287 3.74071 3.75221 3.75863 3.77145 3.78758 3.78912 3.80116 3.80933 3.81510 3.83027 3.83814 3.85592 3.86156 3.86890 3.87832 3.88924 3.89704 3.90801 3.90887 3.92909 3.93495 3.94379 3.95233 3.96404 3.98272 3.98957 3.99464 3.99933 4.01127 4.01664 4.03137 4.03482 4.04118 4.05801 4.06021 4.06816 4.07431 4.08406 4.09770 4.10262 4.13057 4.14441 4.14732 4.16139 4.16984 4.18158 4.18977 4.19810 4.20903 4.21552 4.23424 4.24205 4.24805 4.26258 4.26513 4.27634 4.27816 4.30201 4.30935 4.32355 4.33413 4.33638 4.34239 4.35640 4.36142 4.36616 4.37542 4.38243 4.39433 4.39772 4.40567 4.41732 4.42737 4.42964 4.43273 4.44142 4.45524 4.45830 4.47106 4.47408 4.48141 4.49546 4.51373 4.51655 4.52377 4.52800 4.53517 4.55167 4.55711 4.56241 4.58249 4.58727 4.60110 4.60700 4.61421 4.61843 4.62644 4.63495 4.64899 4.65626 4.67587 4.68714 4.69548 4.69811 4.71393 4.73637 4.74311 4.75274 4.76083 4.77775 4.79439 4.80635 4.81471 4.82131 4.82380 4.83456 4.83856 4.85127 4.85357 4.87522 4.88397 4.89779 4.90659 4.92152 4.92909 4.93502 4.94347 4.95582 4.96923 4.98954 5.01171 5.03704 5.04650 5.07675 5.10657 5.13124 5.15268 5.16911 5.18306 5.19053 5.19592 5.21612 5.24958 5.26214 5.26738 5.34602 5.36145 5.36515 5.39705 5.41086 5.42897 5.43708 5.45276 5.49481 5.53090 5.54684 5.57644 5.58455 5.61601 5.65114 5.67323 5.69340 5.69904 5.74229 5.77407 5.79801 5.81802 5.83361 5.84663 5.85412 5.87216 5.87302 5.88018 5.88588 5.90626 5.93572 5.94561 5.94763 5.95368 5.97333 6.02227 6.04019 6.18293 6.21135 6.25964 6.34784 6.46810 6.58513 6.58789 6.73122 7.08362 7.11702 7.13783 7.14531 7.18261 7.18980 7.19726 7.21244 7.21774 7.23967 7.25064 7.26644 7.27881 7.29762 7.30720 7.31130 7.33152 7.34698 7.35741 7.36398 7.37181 7.38571 7.39089 7.40191 7.40425 7.41579 7.43422 7.45516 7.46057 7.48125 7.49855 7.54146 7.55198 7.56633 7.57771 7.61171 7.62274 7.62685 7.63343 7.66399 7.71290 7.72710 7.74034 7.75984 7.77783 7.80379 7.81400 7.85626 7.86365 7.87600 7.87929 7.90444 7.90919 7.91171 7.91644 7.94448 7.96378 7.96820 7.98874 8.01559 8.02512 8.04218 8.05574 8.12070 8.14980 8.17288 8.22783 8.25091 8.27796 8.28704 8.31462 8.34347 8.36012 8.39488 8.43496 8.45193 8.46361 8.54491 8.62327 8.65863 8.76515 8.78785 8.80675 8.88598 9.27016 9.36668 10.01987 10.09909 10.40036 10.42711 10.50250 10.52419 10.57447 10.62181 10.72509 10.82666 10.85682 10.95376 11.09185 11.28733 11.49821 12.27470 14.52869 14.56025 14.61186 14.89245 15.11195 24.00187 24.31558 24.39576 24.43596 24.44875 24.46156 24.49504 24.51701 24.56906 24.61212 24.93188 24.95299 24.95630 25.13948 25.35840 25.39636 25.77599 26.02978 27.05295 28.08373 36.11582 36.17534 36.31595 50.34453 216.03093 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 -0.342092 -0.819056 -0.284730 -0.472846 -0.906419 0.959841 -0.543571 0.149032 -0.226152 -0.363492 0.467999 -0.720191 -0.295156 -0.564068 0.726922 0.536710 -0.329992 -0.280419 -0.738996 -0.741993 0.638408 0.946472 0.102035 0.158992 0.144516 0.180925 0.147104 0.197207 0.171776 0.147961 0.236023 0.156083 0.152843 0.155528 0.173538 0.171641 0.160889 0.295621 0.253776 0.160306 0.319642 0.160812 0.163394 0.237627 0.155552 1.00000 -13.7016 2.9885 -0.8042 14.0468 -128.7970 -120.7787 -117.6099 -13.0359 3.4492 -10.3983 -6.4018 1.6165 4.7853 -13.0359 3.4492 -10.3983 -211.7460 1.7765 -16.1051 -46.7591 30.8307 6.4603 -40.7412 23.3306 -43.9003 2.6267 -8812.7916 -3075.7767 -712.8089 -190.5552 39.1422 -48.8685 -210.0649 34.5018 10.4656 -1774.8518 -1407.1384 -550.7002 -115.2446 105.4258 -74.7008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON08 APULGAR 2024-12-24T00:00:00.000 0 Single Point metconazole_trans CONF26 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1361.5718612 RMSD=2.937e-09 Dipole=4.184452,3.5846316,0.4268905 Quadrupole=-10.6488873,10.1964292,0.4524581,1.5647536,-3.6480437,7.3559797 PG=C01 [X(C17H23Cl1N3O1)] 0 -5.4914443606 -2.7221005074 -0.1054242342 0 2.3929085692 1.2111579375 1.7487337713 0 1.6986814159 2.5957998405 -0.59785838 0 1.3944470412 3.304213899 0.5145277929 0 0.5466035684 4.3764811604 -1.1992506621 0 2.2081348906 0.4059553582 0.5493168929 0 3.2001786277 -0.8138151466 0.5727082636 0 0.7667465007 -0.2192834292 0.5646361792 0 2.4250780507 -1.792942159 1.4816326827 0 0.9699656963 -1.6952721995 1.0093049265 0 2.5388985598 1.3806826204 -0.5839652597 0 -0.0527565173 -0.0970414875 -0.7393984242 0 4.5813587654 -0.4674014678 1.1371495607 0 3.3796390761 -1.4282533264 -0.8311426105 0 -1.4121299396 -0.7461929922 -0.6101472291 0 1.1802504707 3.2783943041 -1.6211004476 0 -2.4099648631 -0.1463387005 0.1676149246 0 -1.7002548989 -1.9635996451 -1.2328256681 0 -3.6589061045 -0.7404934375 0.3281008201 0 -2.9447758659 -2.5764585193 -1.0866908795 0 0.6906642502 4.3644564261 0.127665173 0 -3.909375619 -1.9555903617 -0.3028181875 0 0.2130657419 0.3206550166 1.3374462682 0 2.5168672098 -1.4788618038 2.527818061 0 2.8278643293 -2.8066441398 1.4190120461 0 0.8085035475 -2.3639017284 0.1604108669 0 0.255012298 -1.9882765538 1.7797657755 0 2.3939504829 0.9275045293 -1.559822242 0 3.5738210287 1.7115772323 -0.4911479472 0 0.4935306365 -0.553900274 -1.5682488126 0 -0.2014280509 0.9558270603 -0.9876765637 0 5.1980180198 -1.3708022011 1.1656575747 0 5.1032758745 0.2660969981 0.5145676028 0 4.5204523965 -0.0697740556 2.1512912011 0 2.4327726201 -1.6473410605 -1.3280615215 0 3.9630129753 -0.7738080553 -1.4848002564 0 3.9286374424 -2.3694755109 -0.7409134231 0 2.1683980305 0.6937054989 2.532362261 0 1.2780875711 2.9442910804 -2.6420727083 0 -2.2133203873 0.8016817359 0.6580240682 0 1.6580147103 2.9031509988 1.4241533876 0 -4.4239275412 -0.2661631887 0.9303352364 0 -3.1555638159 -3.5196430869 -1.5753839341 0 0.3044370899 5.091234948 0.8250700126 0 -0.945906894 -2.4469572832 -1.8441901499