Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization triticonazole_Z CONF8 octanol EM64L-G16RevC.01 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 84 84 612 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C17H20ClN3O)] C1[X(C17H20ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.6543999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9599,.1882,-.1285;-2.6546,.0369,1.66;-2.1899,-1.7844,-.5012;-1.2448,-2.0583,-1.4021;-1.3164,-3.6564,.1619;-3.1425,1.8873,.0676;-2.4342,.5328,.3667;-2.3813,2.3668,-1.1741;-.9769,.8327,.0511;-.9191,1.9737,-.9272;-2.9647,-.5697,-.5691;-2.8989,2.8528,1.2307;-4.6429,1.7741,-.166;.0168,.1325,.6056;1.4598,.2168,.3915;-2.2186,-2.7416,.4284;2.2478,-.8205,.9042;2.1186,1.2495,-.2844;-.7478,-3.1865,-.9657;3.6222,-.8438,.7481;3.4947,1.2451,-.4422;4.2396,.1965,.0723;-2.5001,3.4391,-1.3361;-2.7643,1.8747,-2.0717;-.3679,2.8159,-.501;-.4003,1.7019,-1.85;-2.9619,-.2509,-1.6088;-3.994,-.8104,-.3012;-3.2579,3.8492,.967;-3.4371,2.5502,2.1309;-1.8431,2.9537,1.4942;-4.8927,1.1974,-1.058;-5.1492,1.3136,.6853;-5.0791,2.7658,-.3016;-2.1513,.5643,2.2902;-.2667,-.6546,1.2989;-2.9083,-2.7391,1.2568;1.7724,-1.6363,1.4351;1.5724,2.0859,-.6921;.0498,-3.6954,-1.4843;4.2007,-1.6639,1.1513;3.9783,2.0598,-.9642; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615284/Gau-9968.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615284/" chk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/octanol/CONF8/op #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 triticonazole_Z CONF8 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 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 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 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.732 1.4026 0.9637 1.3341 1.4423 1.3347 1.3078 1.3122 1.3474 1.5575 1.5333 1.5311 1.5228 1.5209 1.5403 1.5341 1.091 1.093 1.504 1.3362 1.093 1.093 1.0875 1.0904 1.0914 1.0916 1.0928 1.0912 1.0923 1.0918 1.4612 1.0866 1.3999 1.3991 1.0779 1.3834 1.0833 1.3852 1.0789 1.0789 1.3857 1.0815 1.3853 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 109.1168 121.442 109.7762 128.7009 102.7644 102.5332 101.6367 109.2821 114.3845 109.8155 112.841 108.6742 114.3964 114.3069 104.6585 102.9636 110.4397 110.1886 105.2311 111.9361 110.5072 112.3048 110.5367 106.4028 108.7489 121.5435 129.7073 105.2121 110.2426 112.3505 110.5062 112.2553 106.3446 112.9005 106.8855 108.0368 111.7242 109.5041 107.5757 109.8668 111.9165 113.2741 106.8654 106.962 107.6357 112.9712 111.6238 110.1888 107.9512 106.6855 107.1298 130.0476 116.7695 113.1362 117.3548 125.3364 117.3088 110.1059 123.186 126.7013 122.0341 119.3672 118.5975 121.3652 121.0911 117.5398 114.8186 121.8304 123.3486 119.0145 120.143 120.8424 119.6231 119.7828 120.594 119.7029 119.6453 120.6517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -73.2387 45.1295 165.7641 177.2238 0.2259 -98.0656 25.1738 140.6874 78.3137 -158.4468 -42.9333 -0.4223 -179.5295 -177.1401 3.7527 0.0381 179.4908 0.4099 179.478 -0.2816 -179.7249 162.7752 38.1499 -79.4778 46.7529 -77.8724 164.4999 -75.3214 160.0532 42.4256 -38.447 -160.7032 80.8947 77.184 -45.0722 -163.4743 -161.4122 76.3317 -42.0705 171.3822 -70.07 51.8376 60.699 179.2469 -58.8456 -63.1715 55.3763 177.2839 -64.5973 57.2816 176.1852 50.9485 172.8274 -68.269 172.9968 -65.1243 53.7793 -149.2526 30.9074 -24.5686 155.5914 93.236 -86.6041 -66.5135 172.9737 53.8979 169.9056 49.3929 -69.683 56.8195 -63.6932 177.2309 23.7908 -95.3661 146.2142 145.8084 26.6515 -91.7682 -95.5312 145.3119 26.8922 0.8851 119.8659 -121.5997 -179.2922 -60.3113 58.2231 176.7784 -0.5391 -3.0246 179.6578 -167.3107 12.6811 10.0849 -169.9232 179.4755 -0.1183 -0.517 179.8891 -179.8781 0.8584 0.1137 -179.1498 0.5068 -179.5958 -179.8963 0.0011 0.2879 -179.6332 179.5766 -0.3445 179.7806 -0.084 -0.1161 -179.9808 179.8301 -0.3051 -0.2494 179.6153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 634 A 612 A 969 634 1950.0853973317 42 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= 612 RedAO= T EigKep= 1.05D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 7.09D-07 NBFU= 608 Berny optimization. local minimum Step number 82 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00002 0.00068 0.00258 0.00350 0.00446 0.00481 0.00782 0.00976 0.01114 0.01309 0.01575 0.01752 0.01932 0.02008 0.02149 0.02220 0.02263 0.02288 0.02302 0.02427 0.02578 0.02627 0.02883 0.02946 0.03295 0.04069 0.04293 0.04622 0.04762 0.05103 0.05250 0.05333 0.05402 0.05606 0.05686 0.05776 0.05894 0.06463 0.07084 0.07186 0.07381 0.08355 0.08795 0.09507 0.10233 0.10591 0.11255 0.12385 0.13424 0.13996 0.15116 0.15456 0.15742 0.15807 0.15876 0.15941 0.15964 0.15988 0.15997 0.16038 0.16128 0.16164 0.16747 0.17499 0.18989 0.21491 0.21932 0.22248 0.23263 0.23388 0.23468 0.24466 0.24834 0.25358 0.25504 0.26650 0.27542 0.27977 0.29271 0.29636 0.30186 0.30446 0.31481 0.33092 0.34014 0.34233 0.34444 0.34469 0.34559 0.34597 0.34618 0.34664 0.34698 0.34707 0.34745 0.34940 0.35155 0.35519 0.35688 0.35800 0.36096 0.36221 0.37107 0.38624 0.39335 0.41239 0.43100 0.44586 0.46405 0.46915 0.47835 0.48394 0.49245 0.52426 0.54424 0.57665 0.58880 0.61243 0.77173 -7.38260829e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.34045 2.70051 1.82420 2.57029 2.75248 2.54017 2.49751 2.50810 2.57252 2.97017 2.91817 2.91120 2.89293 2.88913 2.92783 2.92093 2.06409 2.06638 2.85639 2.53559 2.06849 2.06759 2.05380 2.05937 2.06638 2.06627 2.06790 2.06497 2.06849 2.06814 2.76951 2.05449 2.66242 2.66097 2.03680 2.62660 2.05000 2.63012 2.03940 2.03981 2.62840 2.04657 2.62794 2.04677 1.90467 2.11737 1.91070 2.25189 1.79543 1.79605 1.77307 1.90585 1.99240 1.91811 1.97114 1.89963 1.98791 1.99399 1.81064 1.80046 1.93925 1.93567 1.84499 1.94606 1.92040 1.96146 1.92407 1.86765 1.89378 2.12036 2.26885 1.84292 1.94066 1.95057 1.91877 1.95037 1.86192 1.96822 1.86221 1.88530 1.94511 1.89964 1.90144 1.91241 1.94164 1.96185 1.87984 1.87936 1.88587 1.96270 1.93824 1.91774 1.89089 1.87250 1.87867 2.28018 2.02419 1.97875 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0.01663 0.00477 0.01445 -0.02742 -0.04574 -0.03251 -0.02296 -0.04128 -0.02805 -0.03267 -0.05099 -0.03776 0.02242 0.03491 0.02523 0.02252 0.03501 0.02533 -0.01160 0.00768 -0.01180 0.00748 0.08897 0.08967 0.06997 0.07067 -0.02060 -0.02838 -0.02132 -0.02910 0.02681 0.01045 0.02753 0.01117 -0.00088 -0.00138 0.00684 0.00634 -0.01165 -0.01028 0.00419 0.00557 0.01544 0.01794 0.01593 0.01843 -0.00932 -0.01182 -0.01068 -0.01318 3.33120 2.69004 1.82092 2.55953 2.75099 2.54136 2.49340 2.50508 2.56938 2.96429 2.92150 2.91562 2.88522 2.88945 2.92247 2.92749 2.06492 2.06661 2.85432 2.53334 2.06309 2.06996 2.05455 2.06370 2.06812 2.07038 2.07002 2.06829 2.06987 2.06956 2.77613 2.05927 2.66466 2.66595 2.03768 2.62754 2.04780 2.63266 2.03612 2.04064 2.63202 2.04616 2.63368 2.04721 1.91248 2.12692 1.91253 2.24270 1.79622 1.79605 1.77624 1.90773 1.97874 1.92331 1.96820 1.90608 1.99687 2.00290 1.80101 1.80502 1.93539 1.92593 1.84623 1.94766 1.92111 1.96430 1.93102 1.85478 1.89052 2.12495 2.26753 1.84649 1.94393 1.94886 1.93069 1.94512 1.85062 1.95460 1.87420 1.88991 1.95351 1.90057 1.88896 1.91299 1.94871 1.96966 1.86764 1.87158 1.88891 1.95548 1.94386 1.92143 1.88683 1.87393 1.87928 2.27983 2.02021 1.98275 2.04920 2.19145 2.04248 1.92070 2.14815 2.21402 2.13287 2.08438 2.06593 2.11892 2.10977 2.05426 1.99886 2.12808 2.15618 2.07751 2.09589 2.10978 2.08846 2.09071 2.10401 2.08839 2.08891 2.10588 -1.21860 0.86428 2.96027 3.11518 0.01850 -1.73783 0.41347 2.44953 1.34969 -2.78220 -0.74614 -0.02854 3.13850 -3.12139 0.04565 -0.00287 3.12748 0.02479 3.13974 -0.01360 3.13944 2.84962 0.65873 -1.40555 0.81577 -1.37512 2.84379 -1.31504 2.77725 0.71297 -0.61441 -2.75609 1.47220 1.40807 -0.73361 -2.78851 -2.74024 1.40128 -0.65363 2.98545 -1.23142 0.90093 1.04726 3.11358 -1.03725 -1.12384 0.94249 3.07484 -1.08475 1.03118 3.11442 0.92217 3.03810 -1.16185 3.06671 -1.10056 0.98268 -2.65859 0.46398 -0.47158 2.65099 1.59927 -1.56135 -1.19553 2.98178 0.89406 2.94188 0.83601 -1.25172 0.95247 -1.15341 3.04205 0.33656 -1.76222 2.45564 2.46760 0.36882 -1.69651 -1.74352 2.44089 0.37556 0.08962 2.19702 -2.03188 -3.03088 -0.92347 1.13081 3.11241 0.00356 -0.05274 3.12159 -3.08072 0.04881 0.02869 -3.12496 3.11482 -0.03059 -0.01576 3.12202 -3.10831 0.00920 0.02127 3.13878 -0.00200 3.14135 -3.13981 0.00353 -0.00910 3.12950 -3.12734 0.01126 -3.12565 0.01507 0.01418 -3.12829 3.13106 -0.00965 -0.00752 3.13496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.243270 0.052608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.377354e-06 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7677 1.429 0.9653 1.3601 1.4566 1.3442 1.3216 1.3272 1.3613 1.5717 1.5442 1.5405 1.5309 1.5289 1.5493 1.5457 1.0923 1.0935 1.5115 1.3418 1.0946 1.0941 1.0868 1.0898 1.0935 1.0934 1.0943 1.0927 1.0946 1.0944 1.4656 1.0872 1.4089 1.4081 1.0778 1.3899 1.0848 1.3918 1.0792 1.0794 1.3909 1.083 1.3906 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 109.1298 121.3166 109.4748 129.0238 102.8706 102.906 101.5894 109.1974 114.1562 109.8997 112.938 108.8408 113.8991 114.247 103.7421 103.1589 111.1108 110.9057 105.7103 111.5011 110.0308 112.3835 110.2411 107.0087 108.5057 121.4878 129.9957 105.5918 111.1914 111.7591 109.9373 111.7477 106.6803 112.771 106.6968 108.0196 111.4467 108.8416 108.9442 109.5732 111.248 112.4055 107.707 107.6796 108.0523 112.4547 111.0528 109.8786 108.3401 107.2864 107.6401 130.6445 115.9775 113.3741 117.5018 125.1933 117.3011 110.2253 122.7557 127.019 122.0323 119.2319 118.7354 121.3645 120.826 117.8082 114.521 121.9134 123.5655 118.776 120.597 120.6269 119.3753 120.2223 120.4019 119.4345 119.4155 121.1497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 -72.6587 45.5495 166.4157 175.9467 0.4646 -99.0922 23.5851 140.5853 75.4224 -161.9003 -44.9001 -0.4925 179.5234 -175.5232 4.4926 -0.2982 179.5881 0.2872 180.2705 0.0164 180.1321 162.425 38.0301 -80.8567 46.3643 -78.0307 163.0826 -75.7043 159.9007 41.014 -36.4178 -158.8279 82.6004 79.1271 -43.2829 -161.8546 -159.1285 78.4614 -40.1103 172.7134 -68.3002 53.0286 62.0869 181.0733 -57.5979 -62.0704 56.916 178.2448 -63.986 57.6086 176.5858 51.4108 173.0054 -68.0174 173.7499 -64.6554 54.3218 -150.5498 28.3694 -26.3828 152.5363 92.6462 -88.4346 -69.4723 170.5495 50.3774 167.7427 47.7644 -72.4076 53.6194 -66.3589 173.469 20.8543 -98.3472 142.5607 142.6982 23.4967 -95.5953 -98.0245 142.774 23.682 3.8503 123.8795 -117.8636 -174.9466 -54.9174 63.3396 178.9925 -0.2363 -2.3455 178.4257 -181.6099 -2.341 -2.3652 -183.0963 179.6463 -0.1266 0.3186 180.5458 -179.6291 -0.0719 -0.3589 179.1984 -0.064 180.065 -180.29 -0.1611 0.1465 179.8963 -179.4237 0.3262 -179.971 -0.1647 -0.1 -180.2937 179.9307 0.1243 0.1813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0519092266 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.9599,.1881,-.1285;-2.6546,.0369,1.66;-2.1899,-1.7843,-.5012;-1.2448,-2.0583,-1.4021;-1.3164,-3.6564,.1619;-3.1425,1.8873,.0676;-2.4342,.5328,.3667;-2.3813,2.3668,-1.1741;-.9769,.8327,.0511;-.9191,1.9737,-.9272;-2.9647,-.5697,-.5691;-2.8989,2.8528,1.2306;-4.643,1.7741,-.166;.0168,.1325,.6056;1.4598,.2168,.3915;-2.2186,-2.7416,.4284;2.2478,-.8205,.9042;2.1186,1.2495,-.2844;-.7478,-3.1865,-.9657;3.6222,-.8438,.7481;3.4947,1.2451,-.4422;4.2396,.1965,.0723;-2.5001,3.4391,-1.3361;-2.7643,1.8747,-2.0717;-.3678,2.8159,-.501;-.4003,1.7019,-1.85;-2.9619,-.2509,-1.6088;-3.994,-.8104,-.3012;-3.2579,3.8492,.967;-3.437,2.5502,2.1309;-1.8431,2.9537,1.4942;-4.8927,1.1974,-1.058;-5.1492,1.3136,.6853;-5.0791,2.7658,-.3016;-2.1513,.5643,2.2902;-.2667,-.6547,1.2989;-2.9083,-2.7392,1.2568;1.7723,-1.6363,1.4351;1.5724,2.0858,-.6921;.0498,-3.6954,-1.4843;4.2007,-1.6639,1.1513;3.9783,2.0598,-.9642; 0.000000 8.799542 0.000000 8.393365 2.864235 0.000000 7.653557 3.969165 1.334124 0.000000 8.234662 4.204293 2.169589 2.237258 0.000000 9.261687 2.489525 3.835639 4.618306 5.837487 0.000000 8.415781 1.402573 2.486331 3.355101 4.340568 1.557526 0.000000 8.684196 3.678984 4.209676 4.574337 6.260786 1.533289 2.395884 0.000000 6.969045 2.456953 2.936876 3.246751 4.503300 2.408726 1.520933 2.413819 0.000000 7.151688 3.668335 3.989899 4.072883 5.748203 2.437297 2.458842 1.534116 1.504040 0.000000 8.967579 2.330894 1.442349 2.422353 3.574759 2.544392 1.540280 3.054402 2.510510 3.283554 0.000000 9.350193 2.858858 5.000498 5.812566 6.783521 1.531054 2.518915 2.507329 3.027540 3.057548 3.867402 0.000000 10.720890 3.210242 4.335032 5.268979 6.376814 1.522791 2.589054 2.546086 3.791179 3.806100 2.910727 2.481134 0.000000 5.988529 2.873596 3.125467 3.228317 4.041039 3.653741 2.494956 3.729610 1.336151 2.572003 3.280600 4.036347 5.000362 0.000000 4.530174 4.309269 4.256899 3.963303 4.770886 4.906747 3.906866 4.671956 2.536296 3.237984 4.595357 5.162438 6.322922 1.461193 0.000000 8.705290 3.070444 1.334659 2.183144 1.312162 4.734036 3.282086 5.356345 3.802663 5.075509 2.503791 5.692471 5.159726 3.645430 4.720607 0.000000 3.982888 5.033931 4.753681 4.364671 4.614916 6.089944 4.903249 5.992221 3.722912 4.603348 5.422571 6.331527 7.440449 2.444347 1.399947 4.885337 0.000000 3.988310 5.294783 5.273915 4.848029 6.005533 5.311244 4.654639 4.721081 3.141422 3.188260 5.406534 5.480966 6.782895 2.541123 1.399084 5.937073 2.390498 0.000000 7.555337 4.573956 2.064305 1.307844 1.347409 5.704898 4.295599 5.792302 4.152184 5.163198 3.452481 6.776751 6.357609 3.750920 4.277602 2.074758 4.250762 5.325316 0.000000 2.701586 6.403538 6.018711 5.457661 5.713454 7.326825 6.222553 7.074190 4.944525 5.600706 6.722873 7.511458 8.717872 3.737923 2.434747 6.149670 1.383356 2.776507 5.246155 0.000000 2.700478 6.610123 6.441730 5.856390 6.894688 6.687665 6.026133 6.026739 4.517667 4.499774 6.710758 6.801599 8.159555 3.798916 2.427670 7.021004 2.763013 1.385183 6.157331 2.407635 0.000000 1.732008 7.076490 6.752090 6.110399 6.761801 7.573234 6.688770 7.078126 5.255240 5.547028 7.273285 7.704281 9.024721 4.256818 2.798172 7.104080 2.386097 2.394759 6.115283 1.385722 1.385323 0.000000 9.143221 4.536008 5.298856 5.639241 7.347872 2.188844 3.369060 1.090983 3.322270 2.194129 4.107893 2.662884 2.955206 4.586773 5.389652 6.433850 6.760608 5.218466 6.863416 7.756887 6.445983 7.610623 0.000000 9.095717 4.161137 4.023086 4.269104 6.138264 2.172484 2.802728 1.092956 2.964199 2.173587 2.876311 3.446752 2.677880 4.235263 5.163192 5.278155 6.421954 5.237139 5.559252 7.491887 6.498240 7.514495 1.748780 0.000000 6.861796 4.197837 4.947909 5.033717 6.574910 2.980599 3.199266 2.169935 2.146781 1.093040 4.267374 3.066945 4.412942 2.927966 3.300305 5.930863 4.694623 2.946644 6.032331 5.556427 4.170185 5.330903 2.373228 3.015912 0.000000 6.760677 4.491566 4.144360 3.879748 5.796370 3.351275 3.227569 2.196219 2.168398 1.092984 3.657478 4.130119 4.565221 2.943904 3.269459 5.314339 4.578252 3.000039 4.979868 5.423154 4.166731 5.243073 2.773307 2.380670 1.749784 0.000000 9.054442 3.295862 2.043110 2.501482 4.176142 2.723085 2.189795 2.716365 2.805299 3.096252 1.087522 4.207105 3.001399 3.731387 4.875567 3.302478 5.812165 5.460479 3.732733 7.018296 6.729596 7.408650 3.728826 2.184420 4.166741 3.230107 0.000000 10.005347 2.521600 2.059946 3.213555 3.934926 2.852864 2.164035 3.668387 3.453482 4.194989 1.090435 4.118842 2.668154 4.218740 5.592707 2.722880 6.357171 6.450353 4.077373 7.688162 7.766980 8.303332 4.621789 3.443309 5.132110 4.650246 1.757254 0.000000 9.978527 3.921379 5.918822 6.675524 7.794286 2.161242 3.469475 2.747700 3.891080 3.546143 4.687395 1.091390 2.740063 4.966675 5.981783 6.693944 7.219582 6.101686 7.715980 8.331094 7.373265 8.387786 2.458970 3.657250 3.402203 4.551038 4.851096 4.884833 0.000000 9.949234 2.674035 5.222229 6.206952 6.848088 2.187103 2.861525 3.474338 3.650702 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2.169649 1.094120 3.628913 4.179369 4.555388 2.979364 3.357720 5.214942 4.741055 3.020294 4.871342 5.604104 4.234689 5.380339 2.802953 2.367009 1.755778 0.000000 9.260163 3.308657 2.052402 2.519146 4.210771 2.737422 2.193859 2.768895 2.848822 3.126750 1.086826 4.230647 2.986427 3.807716 4.987487 3.328661 6.048190 5.468492 3.766917 7.264127 6.784758 7.567922 3.791819 2.257855 4.205206 3.216259 0.000000 10.110279 2.487091 2.071517 3.246209 3.982389 2.896118 2.163014 3.744565 3.466621 4.226258 1.089770 4.143675 2.723257 4.230473 5.624525 2.757011 6.458853 6.435151 4.126253 7.798460 7.778184 8.365525 4.708452 3.546304 5.180831 4.638111 1.771386 0.000000 10.001198 3.935034 5.957446 6.730404 7.828685 2.167407 3.488981 2.772398 3.927812 3.618523 4.718635 1.093483 2.743774 4.976243 5.990344 6.723665 7.118076 6.239917 7.767865 8.238238 7.485794 8.384030 2.471368 3.663870 3.537430 4.625657 4.877839 4.917497 0.000000 9.911912 2.649275 5.233011 6.244312 6.863107 2.188550 2.853682 3.488465 3.650020 4.039995 4.149281 1.093424 2.726974 4.446046 5.651343 5.693372 6.548145 6.287564 7.089093 7.790448 7.570048 8.225928 3.706608 4.315580 4.147662 5.104931 4.688119 4.170352 1.765953 0.000000 8.410962 3.052818 5.177534 5.870716 6.765407 2.203596 2.746537 2.779222 2.720977 2.811364 4.256931 1.094288 3.473498 3.475528 4.398515 5.802597 5.434746 4.786672 6.740641 6.545065 6.011953 6.777167 2.910768 3.833371 2.579018 3.899823 4.621666 4.705747 1.766341 1.770483 0.000000 11.042755 3.724666 4.089027 4.907341 6.224011 2.194430 2.919195 2.784534 4.095795 4.052174 2.668457 3.471975 1.092735 5.312215 6.625960 5.063691 7.758685 7.060918 6.073856 9.034263 8.437892 9.318664 3.327059 2.447491 4.875115 4.547140 2.439175 2.397020 3.724137 3.770904 4.351412 0.000000 11.251908 2.975856 4.484106 5.604463 6.389201 2.178444 2.849830 3.511423 4.262763 4.595388 3.149008 2.785362 1.094598 5.309767 6.721007 5.093553 7.697725 7.378698 6.578241 9.037361 8.764873 9.496435 3.974369 3.689931 5.217592 5.382310 3.504351 2.633011 3.165696 2.565050 3.784849 1.773399 0.000000 11.408382 4.170222 5.434499 6.289009 7.533053 2.163487 3.542006 2.874047 4.573198 4.309090 3.982680 2.682734 1.094413 5.827383 7.080228 6.325150 8.254211 7.418045 7.444988 9.495721 8.772873 9.709978 2.885350 3.029169 4.792258 5.043391 3.903086 3.799038 2.471451 2.976341 3.715465 1.761401 1.766897 0.000000 8.479833 0.965324 3.687986 4.711064 4.833871 2.791070 1.969307 3.944530 2.574235 3.770572 3.198716 2.638508 3.722564 2.780969 4.086103 3.797864 4.700527 5.125477 5.245489 6.041117 6.378118 6.753247 4.652733 4.637299 4.082446 4.671973 4.085669 3.434388 3.718090 2.336984 2.558460 4.387193 3.486401 4.508009 0.000000 6.496182 2.489067 2.926264 3.354710 3.384335 4.023894 2.636818 4.454140 2.064044 3.512839 3.319769 4.348299 5.218200 1.087190 2.143388 2.949348 2.560296 3.456765 3.553315 3.949852 4.583527 4.764502 5.343805 4.953179 3.891999 3.958304 4.051839 4.047468 5.389325 4.504611 3.895491 5.519977 5.286606 6.114882 2.411225 0.000000 9.343421 2.786637 2.129879 3.234031 2.155417 4.815820 3.408708 5.704161 4.158567 5.506330 2.854478 5.596604 5.134938 4.032917 5.212447 1.077828 5.440560 6.423180 3.159834 6.742063 7.561942 7.686896 6.736578 5.758032 6.295544 5.870058 3.821204 2.743185 6.619005 5.369749 5.764037 5.086371 4.772330 6.216673 3.486293 3.234813 0.000000 4.869218 4.660461 4.737602 4.713182 4.233670 6.179432 4.882643 6.389866 3.976687 5.136343 5.468497 6.295102 7.460493 2.639167 2.157439 4.452238 1.084812 3.392715 4.381708 2.135077 3.864232 3.372252 7.176216 6.911063 5.217590 5.341441 6.098630 6.220946 7.276737 6.450573 5.594086 7.763339 7.534873 8.311581 4.375566 2.271237 4.805588 0.000000 4.855771 5.345047 5.191398 4.768622 6.154725 4.863950 4.435850 4.006768 2.934748 2.499255 5.155453 5.166123 6.298649 2.818851 2.169087 5.991815 3.397762 1.079205 5.412651 3.871610 2.122082 3.366945 4.403012 4.480128 2.195154 2.186826 5.053864 6.206058 5.684565 5.999350 4.439675 6.494749 6.972555 6.787841 5.186896 3.869421 6.651889 4.305146 0.000000 7.371529 5.671703 3.137917 2.102413 2.154808 6.657722 5.284231 6.551196 4.900203 5.732195 4.482418 7.729964 7.376386 4.431898 4.645940 3.145288 4.762550 5.310021 1.079419 5.500788 5.982696 6.059190 7.584425 6.301119 6.521886 5.317637 4.612898 5.155836 8.645396 8.053949 7.566480 6.996308 7.602905 8.376903 6.198142 4.286327 4.173957 4.663250 5.631096 0.000000 2.876217 7.039886 6.878798 6.505082 6.176807 8.231779 7.079344 8.136520 5.895919 6.682099 7.660457 8.263243 9.622075 4.610979 3.427852 6.683443 2.153413 3.875923 6.056136 1.082998 3.404290 2.154586 8.786725 8.654864 6.523336 6.651462 8.113311 8.517082 9.127720 8.551289 7.401949 9.906548 9.820892 10.392944 6.684246 4.606789 7.161178 2.462792 4.954541 5.935522 0.000000 2.871542 7.490336 7.181553 6.530724 7.608038 7.276753 6.759277 6.419010 5.231259 4.934429 7.421561 7.419592 8.732321 4.698407 3.420589 7.776793 3.862574 2.151237 6.825945 3.402910 1.083106 2.152092 6.698962 6.854928 4.472832 4.512668 7.342840 8.486871 7.898167 8.195933 6.554099 8.928125 9.375829 9.200541 7.221145 5.553220 8.492504 4.947309 2.440530 6.712347 4.297453 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.116,-.5133,-.1176;2.5099,.113,1.7042;2.0055,2.0139,-.4336;1.1141,2.2788,-1.4261;.8841,3.7658,.2559;3.1367,-1.6584,.0303;2.3517,-.3364,.357;2.4343,-2.1246,-1.2635;.9123,-.6831,-.0243;.943,-1.7597,-1.0849;2.8779,.849,-.4906;2.8955,-2.682,1.156;4.6449,-1.464,-.1464;-.1329,-.0849,.5673;-1.5733,-.2446,.349;1.848,2.9056,.5599;-2.442,.51,1.1619;-2.1594,-1.0822,-.6193;.4694,3.3377,-.968;-3.8238,.437,1.0307;-3.5412,-1.1673,-.7627;-4.361,-.4075,.0648;2.5833,-3.1926,-1.4373;2.8518,-1.5988,-2.1266;.3605,-2.6256,-.7548;.494,-1.4181,-2.0224;2.969,.5781,-1.5392;3.8577,1.1428,-.1147;3.3302,-3.6452,.8746;3.3683,-2.3637,2.0891;1.8311,-2.8426,1.3527;4.8865,-.8312,-1.0038;5.0912,-1.0175,.7478;5.1282,-2.4321,-.3102;2.014,-.47,2.2925;.1088,.6514,1.3298;2.4423,2.888,1.4589;-2.0237,1.1725,1.9122;-1.5471,-1.6755,-1.2809;-.3183,3.8142,-1.5315;-4.4701,1.0284,1.6674;-3.9723,-1.8164,-1.5149; 0.4245869 0.1480263 0.1224317 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= 628 628 628 628 628 MxSgAt= 42 MxSgA2= 42. 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= 612 RedAO= T EigKep= 1.11D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.14D-07 NBFU= 608 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= 629 629 629 629 629 MxSgAt= 42 MxSgA2= 42. 1 1.94680529e+00 -2.06143958e+00 9.64756952e-02 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 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 0.015446059 -0.000111033 -0.001827010 -0.003539667 -0.005835633 0.013059175 -0.010269342 0.006174048 0.004568455 0.007665499 0.007079248 -0.016124870 0.005826850 -0.013039978 0.006539432 -0.003659667 0.002570678 -0.000197276 0.001923744 0.002936451 -0.010205883 -0.001040314 0.003612686 -0.005527654 0.002323477 0.000806371 0.000186095 0.002964556 0.001916095 -0.002917789 -0.008271854 0.001829787 -0.004076523 0.000468707 0.004860806 0.004686237 -0.004963522 -0.000271187 -0.001208309 0.002005338 -0.001751478 0.002210199 -0.004376514 -0.000178077 0.001135098 -0.011553673 0.000670461 0.011944535 -0.000637470 -0.004614118 0.003043423 -0.001871217 0.005266444 -0.003067259 0.013115441 -0.010973351 -0.007469341 0.001655400 -0.004258843 0.002234988 0.001068689 0.004260256 -0.002520444 -0.007312553 -0.000115551 0.000847713 -0.000398974 0.001203234 0.000471431 -0.000414028 -0.000954214 0.000050939 0.000543924 0.000195869 0.001055742 0.000832706 -0.000712754 -0.000598656 0.001067342 0.000685295 0.000493780 0.000516628 0.000002136 0.001824735 -0.000786400 0.001351057 -0.001154623 -0.000694240 -0.001770781 0.000761823 0.001233848 -0.000963353 -0.000326674 0.000568100 -0.000824280 -0.001041165 -0.000010650 -0.000990927 0.001702930 -0.000122996 0.002079857 -0.000068876 0.000517559 0.000199970 0.001807283 -0.001382170 -0.000564789 -0.000314233 -0.000143625 0.001183149 0.000020656 -0.000806848 -0.000775615 0.000559256 -0.000561050 -0.000001526 -0.000025572 0.000578027 -0.000117092 -0.000270558 0.001301856 -0.000618156 0.000233155 0.001193021 0.000558835 -0.000494364 0.016124870 0.004443960 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1359.84813494506 -1359.85243590952 -0.004300964453 -1359.85243877511 -0.000002865592 -1359.85247969652 -0.000040921407 -1359.85248641459 -0.000006718071 -1359.85248708159 -0.000000667007 -1359.85248709716 -0.000000015563 -1359.85248710097 -0.000000003816 -1359.85248710113 -0.000000000161 -1359.85248710130 -0.000000000170 -1359.85248710142 -0.000000000121 -1359.85248710140 0.000000000020 -1359.85248710 12 1.354780981659e+03 -7.056315403107e+03 2.406197881141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830334075 LenY= 2829931485 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) PT808128.900S 2021-08-28T01:35:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0.339044 -0.272783 0.099923 -0.103334 -0.243526 0.584934 0.067426 -0.986168 0.396728 -0.328277 -0.590468 -0.625200 -0.601739 -0.190597 0.378135 0.059695 -0.381622 -0.673301 -0.194623 -0.813932 -0.468749 0.931140 0.175850 0.174986 0.195717 0.203991 0.213476 0.230161 0.159484 0.164607 0.163317 0.159757 0.167023 0.158755 0.288695 0.144570 0.179139 0.152371 0.171070 0.167406 0.175490 0.171432 -0.00000 -101.55734 -19.13278 -14.40205 -14.34215 -14.31114 -10.24072 -10.23926 -10.23790 -10.22007 -10.21804 -10.19378 -10.18701 -10.18671 -10.18430 -10.18288 -10.18286 -10.18205 -10.17107 -10.16935 -10.16187 -10.15419 -10.15337 -9.47189 -7.23629 -7.22686 -7.22650 -1.08545 -1.03814 -0.91020 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0.77333 0.78010 0.78648 0.79041 0.79348 0.79804 0.80775 0.82646 0.82855 0.83293 0.84359 0.84665 0.84958 0.85308 0.85851 0.86356 0.86804 0.87415 0.87909 0.89046 0.89700 0.90149 0.90714 0.91439 0.92744 0.93501 0.94419 0.94901 0.95232 0.95778 0.96235 0.96840 0.97733 0.98243 0.98923 1.00489 1.00650 1.00918 1.01665 1.02621 1.03636 1.05462 1.07088 1.07899 1.08944 1.09424 1.09854 1.11689 1.12401 1.13653 1.14062 1.14573 1.15447 1.17376 1.17588 1.18858 1.19272 1.21031 1.22596 1.22725 1.24637 1.25928 1.27153 1.27803 1.28394 1.29519 1.30447 1.33120 1.33719 1.33945 1.34566 1.35660 1.36916 1.38976 1.40861 1.41784 1.43290 1.44919 1.46079 1.46904 1.47874 1.48912 1.49154 1.50069 1.51978 1.52457 1.52922 1.53742 1.54605 1.55724 1.55966 1.56390 1.57134 1.58392 1.58654 1.60785 1.61148 1.62061 1.62693 1.63631 1.64466 1.64749 1.66125 1.66419 1.67196 1.67712 1.68102 1.69089 1.69908 1.70290 1.70824 1.71612 1.72615 1.72909 1.73944 1.74831 1.75412 1.76603 1.77467 1.77685 1.78095 1.78204 1.78874 1.79628 1.80989 1.82494 1.83065 1.83910 1.84356 1.84675 1.86615 1.87813 1.88259 1.88859 1.89812 1.90380 1.91193 1.92119 1.93525 1.94519 1.96071 1.96205 1.96474 1.97810 1.98918 1.99108 2.00983 2.01861 2.02365 2.03910 2.06266 2.06726 2.07392 2.08572 2.09175 2.10068 2.12101 2.13564 2.14788 2.15831 2.17706 2.18069 2.19593 2.21011 2.22536 2.23294 2.24953 2.25249 2.25498 2.27932 2.28069 2.28230 2.29220 2.31025 2.31801 2.33446 2.34359 2.35654 2.37329 2.38729 2.40012 2.41446 2.42225 2.43223 2.44426 2.45386 2.46026 2.46973 2.48223 2.48636 2.50617 2.52842 2.53909 2.54344 2.55400 2.55511 2.56349 2.57559 2.58499 2.59218 2.60562 2.61686 2.61896 2.63611 2.64052 2.65154 2.65726 2.66767 2.67923 2.68381 2.68910 2.69948 2.71041 2.72174 2.72545 2.73383 2.73918 2.75361 2.76114 2.77409 2.78141 2.79372 2.80246 2.80676 2.82160 2.83282 2.84075 2.84428 2.84930 2.87551 2.88098 2.88476 2.90047 2.90697 2.91398 2.91671 2.93978 2.95070 2.95833 2.97564 2.98780 3.00700 3.04223 3.04910 3.06178 3.07021 3.08511 3.08872 3.09431 3.11780 3.12177 3.13701 3.14072 3.16473 3.17702 3.19779 3.20282 3.22209 3.23844 3.27084 3.28531 3.31423 3.33433 3.36102 3.38367 3.44532 3.46532 3.50842 3.51170 3.54027 3.57320 3.59887 3.65413 3.66838 3.68264 3.68531 3.70807 3.77046 3.80210 3.80937 3.81376 3.82625 3.84252 3.84774 3.86999 3.90458 3.91810 3.94782 3.95205 3.99967 4.02162 4.09937 4.14734 4.15562 4.16532 4.19232 4.22129 4.28926 4.31207 4.36321 4.41142 4.47117 4.60822 4.65572 4.81727 4.83913 5.10537 5.20763 5.44900 5.48526 5.70432 9.77517 23.56382 23.76414 23.78968 23.83672 23.90037 23.92110 23.93527 23.95305 23.95351 23.96462 23.99686 24.00443 24.00992 24.02871 24.09953 24.17166 24.26773 25.82916 26.12780 26.59001 35.48843 35.54635 35.68301 49.99583 215.76610 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 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 0.351194 -0.284468 0.106341 -0.133475 -0.247855 0.619209 0.144717 -1.015800 0.305055 -0.124395 -0.565049 -0.610695 -0.607612 -0.260748 0.394087 0.019481 -0.158376 -1.148068 -0.134763 -0.707026 -0.495582 0.895988 0.177395 0.175270 0.198314 0.206121 0.210672 0.231345 0.160647 0.163962 0.162151 0.160455 0.167280 0.159961 0.288149 0.151600 0.184399 0.156688 0.178068 0.172530 0.178743 0.174089 -0.00000 1.97828790e+00 -2.05232984e+00 1.24749833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0283 -5.2165 0.3171 7.2523 -144.7668 -149.6868 -135.8012 -7.4203 -1.3129 3.4749 -1.3485 -6.2685 7.6171 -7.4203 -1.3129 3.4749 148.7787 -87.2213 19.7842 -2.9012 16.4344 -3.8543 -6.0901 -5.7666 -17.6293 -7.3394 -8787.9686 -3098.8797 -802.4488 -40.8359 -51.1271 -87.2423 -66.4908 33.7194 24.1140 -1775.7656 -1487.7313 -584.1444 66.3042 44.8566 -14.3230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1359.8524871 2.076E-9 2.755E-6 -1.6914908,-3.5660084,5.2574992,-5.6720158,0.2741951,-3.4064464 C01 [X(C17H20Cl1N3O1)] -1.8566561 2.153264 0.2398443 -0.000002298 0.000002684 0.000005962 -0.000002147 -0.000003338 -0.000002998 0.000003789 -0.000000263 -0.000006532 -0.000000677 0.000000177 -0.000003974 -0.000002234 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0.000000740 -0.000000270 -0.000002184 -0.000000994 -0.000002719 -0.000002591 -0.000000693 -0.000001591 0.000000067 -0.000001708 -0.000004499 -0.000001198 -0.000000305 -0.000001986 -0.000002203 -0.000000042 -0.000002690 -0.000006547 -0.000001031 -0.000000626 0.000001360 -0.000000219 0.000002172 0.000002271 0.000002939 0.000003197 -0.000005517 -0.000001013 -0.000000468 0.000002387 0.000000148 0.000003861 0.000006476 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0196,.2224,.0249;-2.6633,-.0129,1.6588;-2.228,-1.785,-.6014;-1.3338,-2.0321,-1.596;-1.2255,-3.6452,-.0214;-3.1511,1.9066,.1064;-2.4518,.5202,.3499;-2.3966,2.4201,-1.1393;-.9871,.8061,.0176;-.9331,1.9547,-.9635;-3.0293,-.5687,-.5887;-2.8732,2.8319,1.3063;-4.6642,1.8159,-.1079;.009,.106,.5814;1.4604,.1941,.3983;-2.1433,-2.7524,.3281;2.2668,-.6668,1.1688;2.1142,1.0613,-.4979;-.7617,-3.1574,-1.2046;3.6529,-.6676,1.0653;3.5012,1.0733,-.6127;4.2581,.2093,.1712;-2.4791,3.5047,-1.2384;-2.8266,1.9825,-2.0444;-.3077,2.7587,-.5628;-.486,1.6539,-1.9157;-3.0832,-.2196,-1.6165;-4.032,-.8291,-.2506;-3.2448,3.8368,1.0877;-3.3826,2.4774,2.2065;-1.8054,2.9141,1.531;-4.9251,1.2608,-1.0123;-5.154,1.335,.7447;-5.0865,2.8204,-.2097;-2.146,.4963,2.2952;-.2908,-.6665,1.2853;-2.7536,-2.7627,1.2164;1.7953,-1.3543,1.8629;1.5512,1.7355,-1.1251;.008,-3.6392,-1.7882;4.2503,-1.3402,1.6683;3.9848,1.747,-1.3095; Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization triticonazole_Z CONF8 octanol EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0196,.2224,.0249;-2.6633,-.0129,1.6588;-2.228,-1.785,-.6014;-1.3338,-2.0321,-1.596;-1.2255,-3.6452,-.0214;-3.1511,1.9066,.1064;-2.4518,.5202,.3499;-2.3966,2.4201,-1.1393;-.9871,.8061,.0176;-.9331,1.9547,-.9635;-3.0293,-.5687,-.5887;-2.8731,2.8319,1.3063;-4.6642,1.8159,-.1079;.009,.106,.5814;1.4604,.1941,.3983;-2.1433,-2.7524,.3281;2.2668,-.6668,1.1688;2.1142,1.0613,-.4979;-.7617,-3.1574,-1.2046;3.6529,-.6676,1.0653;3.5012,1.0733,-.6127;4.2581,.2093,.1712;-2.4791,3.5047,-1.2384;-2.8266,1.9825,-2.0444;-.3077,2.7587,-.5628;-.486,1.6539,-1.9157;-3.0832,-.2196,-1.6165;-4.032,-.8291,-.2506;-3.2448,3.8368,1.0877;-3.3826,2.4774,2.2065;-1.8054,2.9141,1.531;-4.9251,1.2608,-1.0123;-5.154,1.335,.7447;-5.0865,2.8204,-.2097;-2.146,.4963,2.2952;-.2908,-.6665,1.2853;-2.7536,-2.7627,1.2164;1.7953,-1.3543,1.8629;1.5512,1.7355,-1.1251;.008,-3.6392,-1.7882;4.2503,-1.3402,1.6683;3.9848,1.747,-1.3095; Optimization triticonazole_Z CONF8 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/octanol/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7677 1.429 0.9653 1.3601 1.4566 1.3442 1.3216 1.3272 1.3613 1.5717 1.5442 1.5405 1.5309 1.5289 1.5493 1.5457 1.0923 1.0935 1.5115 1.3418 1.0946 1.0941 1.0868 1.0898 1.0935 1.0934 1.0943 1.0927 1.0946 1.0944 1.4656 1.0872 1.4089 1.4081 1.0778 1.3899 1.0848 1.3918 1.0792 1.0794 1.3909 1.083 1.3906 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 109.1298 121.3166 109.4748 129.0238 102.8706 102.906 101.5894 109.1974 114.1562 109.8997 112.938 108.8408 113.8991 114.247 103.7421 103.1589 111.1108 110.9057 105.7103 111.5011 110.0308 112.3835 110.2411 107.0087 108.5057 121.4878 129.9957 105.5918 111.1914 111.7591 109.9373 111.7477 106.6803 112.771 106.6968 108.0196 111.4467 108.8416 108.9442 109.5732 111.248 112.4055 107.707 107.6796 108.0523 112.4547 111.0528 109.8786 108.3401 107.2864 107.6401 130.6445 115.9775 113.3741 117.5018 125.1933 117.3011 110.2253 122.7557 127.019 122.0323 119.2319 118.7354 121.3645 120.826 117.8082 114.521 121.9134 123.5655 118.776 120.597 120.6269 119.3753 120.2223 120.4019 119.4345 119.4155 121.1497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 20 -72.6587 45.5495 166.4157 175.9467 0.4646 -99.0922 23.5851 140.5853 75.4224 -161.9003 -44.9001 -0.4925 179.5234 -175.5232 4.4926 -0.2982 179.5881 0.2872 -179.7295 0.0164 -179.8679 162.425 38.0301 -80.8567 46.3643 -78.0307 163.0826 -75.7043 159.9007 41.014 -36.4178 -158.8279 82.6004 79.1271 -43.2829 -161.8546 -159.1285 78.4614 -40.1103 172.7134 -68.3002 53.0286 62.0869 -178.9267 -57.5979 -62.0704 56.916 178.2448 -63.986 57.6086 176.5858 51.4108 173.0054 -68.0174 173.7499 -64.6554 54.3218 -150.5498 28.3694 -26.3828 152.5363 92.6462 -88.4346 -69.4723 170.5495 50.3774 167.7427 47.7644 -72.4076 53.6194 -66.3589 173.469 20.8543 -98.3472 142.5607 142.6982 23.4967 -95.5953 -98.0245 142.774 23.682 3.8503 123.8795 -117.8636 -174.9466 -54.9174 63.3396 178.9925 -0.2363 -2.3455 178.4257 178.3901 -2.341 -2.3652 176.9037 179.6463 -0.1266 0.3186 -179.4542 -179.6291 -0.0719 -0.3589 179.1984 -0.064 -179.935 179.71 -0.1611 0.1465 179.8963 -179.4237 0.3262 -179.971 -0.1647 -0.1 179.7063 179.9307 0.1243 0.1813 -179.6251 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00266 0.00336 0.00381 0.00403 0.00470 0.00509 0.00918 0.00957 0.01223 0.01426 0.01709 0.01784 0.02149 0.02203 0.02291 0.02348 0.02373 0.02605 0.02629 0.02803 0.02884 0.03142 0.03415 0.03646 0.04036 0.04128 0.04252 0.04384 0.04467 0.04552 0.04610 0.04670 0.04839 0.05007 0.05786 0.05836 0.06164 0.06445 0.07013 0.07232 0.07319 0.07790 0.08072 0.08422 0.09376 0.10080 0.10886 0.11319 0.11618 0.11680 0.11838 0.11911 0.12195 0.12429 0.12649 0.13397 0.13863 0.14775 0.14884 0.15116 0.15217 0.15951 0.16616 0.17087 0.17418 0.17771 0.18403 0.19687 0.19730 0.20265 0.21869 0.22328 0.23366 0.23462 0.24484 0.24640 0.24915 0.25503 0.26964 0.27519 0.27766 0.29165 0.30444 0.31142 0.32188 0.32382 0.32826 0.32944 0.33056 0.33137 0.33289 0.33369 0.33643 0.33918 0.34002 0.34136 0.34414 0.34869 0.35054 0.35377 0.35659 0.35919 0.36078 0.36097 0.36913 0.37373 0.38281 0.39536 0.40554 0.41234 0.44620 0.45443 0.45941 0.48199 0.49839 0.50194 0.51846 0.55699 0.61838 Angle between quadratic step and forces= 81.41 degrees. 1 2 3 0.00485181 0.00001462 0.00000000 0.00000875 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 3.34045 2.70051 1.82420 2.57029 2.75248 2.54017 2.49751 2.50810 2.57252 2.97017 2.91817 2.91120 2.89293 2.88913 2.92783 2.92093 2.06409 2.06638 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2.50809 2.57250 2.97018 2.91818 2.91120 2.89293 2.88909 2.92776 2.92104 2.06409 2.06637 2.85639 2.53558 2.06850 2.06758 2.05380 2.05936 2.06638 2.06628 2.06791 2.06498 2.06849 2.06814 2.76953 2.05450 2.66241 2.66094 2.03680 2.62660 2.05000 2.63012 2.03941 2.03981 2.62841 2.04657 2.62793 2.04677 1.90467 2.11736 1.91070 2.25191 1.79542 1.79604 1.77310 1.90588 1.99235 1.91808 1.97116 1.89964 1.98790 1.99406 1.81066 1.80037 1.93929 1.93565 1.84511 1.94603 1.92038 1.96143 1.92405 1.86763 1.89369 2.12047 2.26883 1.84298 1.94090 1.95028 1.91881 1.95032 1.86192 1.96818 1.86218 1.88534 1.94513 1.89967 1.90143 1.91239 1.94172 1.96182 1.87981 1.87935 1.88588 1.96271 1.93822 1.91775 1.89089 1.87250 1.87868 2.28002 2.02424 1.97887 2.05093 2.18490 2.04729 1.92380 2.14249 2.21690 2.12985 2.08103 2.07229 2.11823 2.10879 2.05613 1.99878 2.12779 2.15662 2.07304 2.10483 2.10531 2.08348 2.09828 2.10142 2.08453 2.08420 2.11445 -1.26730 0.79575 2.90529 3.07097 0.00811 -1.72959 0.41151 2.45354 1.31642 -2.82567 -0.78364 -0.00862 3.13328 -3.06361 0.07828 -0.00518 3.13438 0.00505 -3.13687 0.00025 -3.13928 2.83518 0.66406 -1.41085 0.80954 -1.36157 2.84670 -1.32095 2.79111 0.71620 -0.63501 -2.77148 1.44229 1.38167 -0.75481 -2.82422 -2.77668 1.37003 -0.69938 3.01467 -1.19181 0.92583 1.08385 -3.12264 -1.00500 -1.08312 0.99358 3.11122 -1.11669 1.00553 3.08207 0.89738 3.01960 -1.18705 3.03258 -1.12839 0.94815 -2.62867 0.49320 -0.46159 2.66028 1.61585 -1.54547 -1.21287 2.97636 0.87894 2.92730 0.83334 -1.26407 0.93557 -1.15839 3.02738 0.36270 -1.71798 2.48668 2.48930 0.40862 -1.66990 -1.71217 2.49034 0.41182 0.06869 2.16394 -2.05527 -3.05095 -0.95570 1.10827 3.12554 -0.00382 -0.04047 3.11335 3.10677 -0.04758 -0.04680 3.08203 3.13586 -0.00201 0.00600 -3.13187 -3.13540 -0.00214 -0.00654 3.12672 -0.00134 -3.14064 3.13655 -0.00275 0.00247 3.13955 -3.13104 0.00604 -3.14117 -0.00304 -0.00187 3.13626 3.14062 0.00249 0.00355 -3.13458 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.024093 0.004852 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.674747e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 17 18 18 19 20 20 21 21 22 7 35 4 11 16 19 16 19 7 8 12 13 9 11 10 23 24 10 14 25 26 27 28 29 30 31 32 33 34 15 36 17 18 37 20 38 21 39 40 22 41 22 42 1.7677 1.429 0.9653 1.3601 1.4566 1.3442 1.3216 1.3272 1.3613 1.5717 1.5442 1.5405 1.5309 1.5289 1.5493 1.5457 1.0923 1.0935 1.5115 1.3418 1.0946 1.0941 1.0868 1.0898 1.0935 1.0934 1.0943 1.0927 1.0946 1.0944 1.4656 1.0872 1.4089 1.4081 1.0778 1.3899 1.0848 1.3918 1.0792 1.0794 1.3909 1.083 1.3906 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 7 4 4 11 3 16 7 7 7 8 8 12 2 2 2 6 6 9 6 6 6 10 10 23 7 7 10 8 8 8 9 9 25 3 3 3 7 7 27 6 6 6 29 29 30 6 6 6 32 32 33 9 9 15 14 14 17 3 3 5 15 15 20 15 15 21 4 4 5 17 17 22 18 18 22 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 35 11 16 16 19 19 8 12 13 12 13 13 6 9 11 9 11 11 10 23 24 23 24 24 10 14 14 9 25 26 25 26 26 7 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 15 36 36 17 18 18 5 37 37 20 38 38 21 39 39 5 40 40 22 41 41 22 42 42 20 21 21 109.1298 121.3166 109.4748 129.0238 102.8706 102.906 101.5894 109.1974 114.1562 109.8997 112.938 108.8408 113.8991 114.247 103.7421 103.1589 111.1108 110.9057 105.7103 111.5011 110.0308 112.3835 110.2411 107.0087 108.5057 121.4878 129.9957 105.5918 111.1914 111.7591 109.9373 111.7477 106.6803 112.771 106.6968 108.0196 111.4467 108.8416 108.9442 109.5732 111.248 112.4055 107.707 107.6796 108.0523 112.4547 111.0528 109.8786 108.3401 107.2864 107.6401 130.6445 115.9775 113.3741 117.5018 125.1933 117.3011 110.2253 122.7557 127.019 122.0323 119.2319 118.7354 121.3645 120.826 117.8082 114.521 121.9134 123.5655 118.776 120.597 120.6269 119.3753 120.2223 120.4019 119.4345 119.4155 121.1497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 35 11 16 4 4 4 16 16 16 4 4 11 11 3 3 19 19 16 16 8 8 8 12 12 12 13 13 13 7 7 7 12 12 12 13 13 13 7 7 7 8 8 8 13 13 13 7 7 7 8 8 8 12 12 12 2 2 6 6 11 11 2 2 2 6 6 6 9 9 9 6 6 6 23 23 23 24 24 24 7 7 7 14 14 14 7 7 10 10 9 9 36 36 14 14 18 18 14 14 17 17 15 15 38 38 15 15 39 39 17 17 41 41 18 18 42 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 7 7 7 4 4 11 11 11 11 11 11 16 16 16 16 19 19 16 16 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 19 19 7 27 28 7 27 28 5 37 5 37 5 40 3 37 4 40 2 9 11 2 9 11 2 9 11 10 23 24 10 23 24 10 23 24 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 10 14 10 14 10 14 3 27 28 3 27 28 3 27 28 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 15 36 15 36 17 18 17 18 20 38 20 38 21 39 21 39 22 41 22 41 22 42 22 42 1 21 1 21 1 20 1 -72.6587 45.5495 166.4157 175.9467 0.4646 -99.0922 23.5851 140.5853 75.4224 -161.9003 -44.9001 -0.4925 179.5234 -175.5232 4.4926 -0.2982 179.5881 0.2872 -179.7295 0.0164 -179.8679 162.425 38.0301 -80.8567 46.3643 -78.0307 163.0826 -75.7043 159.9007 41.014 -36.4178 -158.8279 82.6004 79.1271 -43.2829 -161.8546 -159.1285 78.4614 -40.1103 172.7134 -68.3002 53.0286 62.0869 -178.9267 -57.5979 -62.0704 56.916 178.2448 -63.986 57.6086 176.5858 51.4108 173.0054 -68.0174 173.7499 -64.6554 54.3218 -150.5498 28.3694 -26.3828 152.5363 92.6462 -88.4346 -69.4723 170.5495 50.3774 167.7427 47.7644 -72.4076 53.6194 -66.3589 173.469 20.8543 -98.3472 142.5607 142.6982 23.4967 -95.5953 -98.0245 142.774 23.682 3.8503 123.8795 -117.8636 -174.9466 -54.9174 63.3396 178.9925 -0.2363 -2.3455 178.4257 178.3901 -2.341 -2.3652 176.9037 179.6463 -0.1266 0.3186 -179.4542 -179.6291 -0.0719 -0.3589 179.1984 -0.064 -179.935 179.71 -0.1611 0.1465 179.8963 -179.4237 0.3262 -179.971 -0.1647 -0.1 179.7063 179.9307 0.1243 0.1813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1935.5404939226 42 42 42 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 -0.0514625202 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.838471 0.000000 8.511473 2.904872 0.000000 7.860173 4.054468 1.360141 0.000000 8.212951 4.252544 2.191336 2.256829 0.000000 9.324483 2.516438 3.870451 4.659808 5.877632 0.000000 8.482874 1.429047 2.503778 3.398652 4.358029 1.571744 0.000000 8.775985 3.717508 4.242633 4.599982 6.277635 1.544227 2.414584 0.000000 7.031023 2.484769 2.938781 3.283140 4.457852 2.429380 1.528862 2.435129 0.000000 7.233174 3.706962 3.974029 4.056488 5.686139 2.463010 2.467618 1.545692 1.511537 0.000000 9.104183 2.344048 1.456550 2.455800 3.611171 2.573908 1.549343 3.104222 2.535420 3.301835 0.000000 9.355922 2.874240 5.036937 5.869515 6.813990 1.540538 2.536931 2.525343 3.053161 3.112062 3.896105 0.000000 10.802845 3.235653 4.375460 5.302183 6.454124 1.530871 2.604466 2.563371 3.815296 3.830439 2.930925 2.498008 0.000000 6.037438 2.883805 3.158947 3.333988 3.994856 3.668020 2.506139 3.755365 1.341776 2.586929 3.325072 4.032753 5.023755 0.000000 4.574556 4.317058 4.303547 4.091519 4.704317 4.927911 3.926076 4.711238 2.551467 3.268553 4.659837 5.153884 6.355923 1.465560 0.000000 8.693320 3.089688 1.344203 2.208155 1.327227 4.771850 3.287164 5.382489 3.754415 5.028814 2.528631 5.716096 5.235850 3.587009 4.655431 0.000000 4.022763 4.997390 4.958570 4.740505 4.741746 6.091386 4.934032 6.050050 3.752693 4.653865 5.581029 6.219246 7.472135 2.457600 1.408890 4.950302 0.000000 4.028620 5.350714 5.192949 4.760602 5.790714 5.366851 4.675438 4.754416 3.154199 3.209509 5.396392 5.591390 6.831406 2.551361 1.408125 5.775157 2.405760 0.000000 7.676050 4.658705 2.097024 1.321627 1.361317 5.750808 4.335657 5.812504 4.153789 5.120670 3.496096 6.828959 6.416057 3.799184 4.328969 2.102811 4.583537 5.154436 0.000000 2.734191 6.377728 6.213807 5.814728 5.817744 7.337607 6.260164 7.140717 4.979867 5.658967 6.884608 7.409040 8.758898 3.756371 2.448308 6.203660 1.389936 2.792931 5.553462 0.000000 2.733732 6.658906 6.402631 5.829856 6.704940 6.742753 6.055619 6.072452 4.540222 4.534647 6.733841 6.885307 8.214623 3.815368 2.441318 6.883380 2.779479 1.391801 6.035077 2.422713 0.000000 1.767688 7.082923 6.829568 6.278154 6.705527 7.601370 6.719410 7.133647 5.281243 5.593052 7.368096 7.682485 9.070049 4.270040 2.806872 7.055002 2.393277 2.402051 6.198881 1.390889 1.390647 0.000000 9.197718 4.560869 5.333783 5.665294 7.360287 2.194110 3.380939 1.092271 3.329572 2.206367 4.161421 2.661459 2.984106 4.588451 5.399903 6.458897 6.761623 5.255139 6.879973 7.766352 6.485890 7.631229 0.000000 9.253951 4.209814 4.078521 4.306553 6.190896 2.176490 2.830510 1.093483 3.003249 2.180455 2.944274 3.457010 2.674855 4.296173 5.248226 5.339887 6.579225 5.258447 5.602437 7.660079 6.551102 7.631847 1.757133 0.000000 6.842028 4.262224 4.932958 5.007201 6.491986 3.042885 3.231275 2.193287 2.147382 1.094599 4.298812 3.174976 4.480539 2.906305 3.259962 5.876645 4.621739 2.958160 5.968134 5.484190 4.165391 5.280540 2.393319 3.023671 0.000000 6.938206 4.505099 4.072765 3.795674 5.675873 3.354898 3.206621 2.200027 2.169649 1.094120 3.628913 4.179369 4.555388 2.979364 3.357720 5.214942 4.741055 3.020294 4.871342 5.604104 4.234689 5.380339 2.802953 2.367009 1.755778 0.000000 9.260163 3.308657 2.052402 2.519146 4.210771 2.737422 2.193859 2.768895 2.848822 3.126750 1.086826 4.230647 2.986427 3.807716 4.987487 3.328661 6.048190 5.468492 3.766917 7.264127 6.784758 7.567922 3.791819 2.257855 4.205206 3.216259 0.000000 10.110279 2.487091 2.071517 3.246209 3.982389 2.896118 2.163014 3.744565 3.466621 4.226258 1.089770 4.143675 2.723257 4.230473 5.624525 2.757011 6.458853 6.435151 4.126253 7.798460 7.778184 8.365525 4.708452 3.546304 5.180831 4.638111 1.771386 0.000000 10.001198 3.935034 5.957446 6.730404 7.828685 2.167407 3.488981 2.772398 3.927812 3.618523 4.718635 1.093483 2.743774 4.976243 5.990344 6.723665 7.118076 6.239917 7.767865 8.238238 7.485794 8.384030 2.471368 3.663870 3.537430 4.625657 4.877839 4.917497 0.000000 9.911912 2.649275 5.233011 6.244312 6.863107 2.188550 2.853682 3.488465 3.650020 4.039995 4.149281 1.093424 2.726974 4.446046 5.651343 5.693372 6.548145 6.287564 7.089093 7.790448 7.570048 8.225928 3.706608 4.315580 4.147662 5.104931 4.688119 4.170352 1.765953 0.000000 8.410962 3.052818 5.177534 5.870716 6.765407 2.203596 2.746537 2.779222 2.720977 2.811364 4.256931 1.094288 3.473498 3.475528 4.398515 5.802597 5.434746 4.786672 6.740641 6.545065 6.011953 6.777167 2.910768 3.833371 2.579018 3.899823 4.621666 4.705747 1.766341 1.770483 0.000000 11.042755 3.724666 4.089027 4.907341 6.224011 2.194430 2.919195 2.784534 4.095795 4.052174 2.668457 3.471975 1.092735 5.312215 6.625960 5.063691 7.758685 7.060918 6.073856 9.034263 8.437892 9.318664 3.327059 2.447491 4.875115 4.547140 2.439175 2.397020 3.724137 3.770904 4.351412 0.000000 11.251908 2.975856 4.484106 5.604463 6.389201 2.178444 2.849830 3.511423 4.262763 4.595388 3.149008 2.785362 1.094598 5.309767 6.721007 5.093553 7.697725 7.378698 6.578241 9.037361 8.764873 9.496435 3.974369 3.689931 5.217592 5.382310 3.504351 2.633011 3.165696 2.565050 3.784849 1.773399 0.000000 11.408382 4.170222 5.434499 6.289009 7.533053 2.163487 3.542006 2.874047 4.573198 4.309090 3.982680 2.682734 1.094413 5.827383 7.080228 6.325150 8.254211 7.418045 7.444988 9.495721 8.772873 9.709978 2.885350 3.029169 4.792258 5.043391 3.903086 3.799038 2.471451 2.976341 3.715465 1.761401 1.766897 0.000000 8.479833 0.965324 3.687986 4.711064 4.833871 2.791070 1.969307 3.944530 2.574235 3.770572 3.198716 2.638508 3.722564 2.780969 4.086103 3.797864 4.700527 5.125477 5.245489 6.041117 6.378118 6.753247 4.652733 4.637299 4.082446 4.671973 4.085669 3.434388 3.718090 2.336984 2.558460 4.387193 3.486401 4.508009 0.000000 6.496182 2.489067 2.926264 3.354710 3.384335 4.023894 2.636818 4.454140 2.064044 3.512839 3.319769 4.348299 5.218200 1.087190 2.143388 2.949348 2.560296 3.456765 3.553315 3.949852 4.583527 4.764502 5.343805 4.953179 3.891999 3.958304 4.051839 4.047468 5.389325 4.504611 3.895491 5.519977 5.286606 6.114882 2.411225 0.000000 9.343421 2.786637 2.129879 3.234031 2.155417 4.815820 3.408708 5.704161 4.158567 5.506330 2.854478 5.596604 5.134938 4.032917 5.212447 1.077828 5.440560 6.423180 3.159834 6.742063 7.561942 7.686896 6.736578 5.758032 6.295544 5.870058 3.821204 2.743185 6.619005 5.369749 5.764037 5.086371 4.772330 6.216673 3.486293 3.234813 0.000000 4.869218 4.660461 4.737602 4.713182 4.233670 6.179432 4.882643 6.389866 3.976687 5.136343 5.468497 6.295102 7.460493 2.639167 2.157439 4.452238 1.084812 3.392715 4.381708 2.135077 3.864232 3.372252 7.176216 6.911063 5.217590 5.341441 6.098630 6.220946 7.276737 6.450573 5.594086 7.763339 7.534873 8.311581 4.375566 2.271237 4.805588 0.000000 4.855771 5.345047 5.191398 4.768622 6.154725 4.863950 4.435850 4.006768 2.934748 2.499255 5.155453 5.166123 6.298649 2.818851 2.169087 5.991815 3.397762 1.079205 5.412651 3.871610 2.122082 3.366945 4.403012 4.480128 2.195154 2.186826 5.053864 6.206058 5.684565 5.999350 4.439675 6.494749 6.972555 6.787841 5.186896 3.869421 6.651889 4.305146 0.000000 7.371529 5.671703 3.137917 2.102413 2.154808 6.657722 5.284231 6.551196 4.900203 5.732195 4.482418 7.729964 7.376386 4.431898 4.645940 3.145288 4.762550 5.310021 1.079419 5.500788 5.982696 6.059190 7.584425 6.301119 6.521886 5.317637 4.612898 5.155836 8.645396 8.053949 7.566480 6.996308 7.602905 8.376903 6.198142 4.286327 4.173957 4.663250 5.631096 0.000000 2.876217 7.039886 6.878798 6.505082 6.176807 8.231779 7.079344 8.136520 5.895919 6.682099 7.660457 8.263243 9.622075 4.610979 3.427852 6.683443 2.153413 3.875923 6.056136 1.082998 3.404290 2.154586 8.786725 8.654864 6.523336 6.651462 8.113311 8.517082 9.127720 8.551289 7.401949 9.906548 9.820892 10.392944 6.684246 4.606789 7.161178 2.462792 4.954541 5.935522 0.000000 2.871542 7.490336 7.181553 6.530724 7.608038 7.276753 6.759277 6.419010 5.231259 4.934429 7.421561 7.419592 8.732321 4.698407 3.420589 7.776793 3.862574 2.151237 6.825945 3.402910 1.083106 2.152092 6.698962 6.854928 4.472832 4.512668 7.342840 8.486871 7.898167 8.195933 6.554099 8.928125 9.375829 9.200541 7.221145 5.553220 8.492504 4.947309 2.440530 6.712347 4.297453 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.116,-.5133,-.1176;2.5099,.113,1.7042;2.0055,2.0139,-.4336;1.1141,2.2788,-1.4261;.8841,3.7658,.2559;3.1367,-1.6584,.0303;2.3517,-.3364,.357;2.4343,-2.1246,-1.2635;.9123,-.6831,-.0243;.943,-1.7597,-1.0849;2.8779,.849,-.4906;2.8955,-2.682,1.156;4.6449,-1.464,-.1464;-.1329,-.0849,.5673;-1.5733,-.2446,.349;1.848,2.9056,.5599;-2.442,.51,1.1619;-2.1594,-1.0822,-.6193;.4694,3.3377,-.968;-3.8238,.437,1.0307;-3.5412,-1.1673,-.7627;-4.361,-.4075,.0648;2.5833,-3.1926,-1.4373;2.8518,-1.5988,-2.1266;.3605,-2.6256,-.7548;.494,-1.4181,-2.0224;2.969,.5781,-1.5392;3.8577,1.1428,-.1147;3.3302,-3.6452,.8746;3.3683,-2.3637,2.0891;1.8311,-2.8426,1.3527;4.8865,-.8312,-1.0038;5.0912,-1.0175,.7478;5.1282,-2.4321,-.3102;2.014,-.47,2.2925;.1088,.6514,1.3298;2.4423,2.888,1.4589;-2.0237,1.1725,1.9122;-1.5471,-1.6755,-1.2809;-.3183,3.8142,-1.5315;-4.4701,1.0284,1.6674;-3.9723,-1.8164,-1.5149; 0.4245869 0.1480263 0.1224317 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= 612 RedAO= T EigKep= 1.11D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.14D-07 NBFU= 608 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= 629 628 629 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.85248710135 -1359.85248710 1 1.354780981429e+03 -7.056315404359e+03 2.406197882622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830334075 LenY= 2829931485 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12986 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.40D-14 1.00D-09 XBig12= 3.66D+02 1.37D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.40D-14 1.00D-09 XBig12= 5.06D+01 8.01D-01. 126 vectors produced by pass 2 Test12= 4.40D-14 1.00D-09 XBig12= 4.66D-01 8.42D-02. 126 vectors produced by pass 3 Test12= 4.40D-14 1.00D-09 XBig12= 2.44D-03 4.55D-03. 126 vectors produced by pass 4 Test12= 4.40D-14 1.00D-09 XBig12= 6.35D-06 2.22D-04. 116 vectors produced by pass 5 Test12= 4.40D-14 1.00D-09 XBig12= 1.12D-08 9.71D-06. 41 vectors produced by pass 6 Test12= 4.40D-14 1.00D-09 XBig12= 1.67D-11 3.42D-07. 3 vectors produced by pass 7 Test12= 4.40D-14 1.00D-09 XBig12= 1.93D-14 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 790 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 430.313 -29.877 284.364 2.922 38.244 272.083 448.625 -31.446 311.779 2.483 51.681 318.589 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108432.400S 2021-08-28T03:58:58.000 -101.55734 -19.13278 -14.40205 -14.34215 -14.31114 -10.24072 -10.23926 -10.23790 -10.22007 -10.21804 -10.19378 -10.18701 -10.18671 -10.18430 -10.18288 -10.18286 -10.18205 -10.17107 -10.16935 -10.16187 -10.15419 -10.15337 -9.47189 -7.23629 -7.22686 -7.22650 -1.08545 -1.03814 -0.91020 -0.89573 -0.86005 -0.84734 -0.84129 -0.79081 -0.76202 -0.75220 -0.74845 -0.71148 -0.68349 -0.66310 -0.64141 -0.63173 -0.61973 -0.60425 -0.59342 -0.56637 -0.55131 -0.53243 -0.51291 -0.49588 -0.48760 -0.47912 -0.47039 -0.46191 -0.45439 -0.44317 -0.44090 -0.43532 -0.42978 -0.42199 -0.41625 -0.41424 -0.40386 -0.40127 -0.38905 -0.38028 -0.37653 -0.36589 -0.36150 -0.35616 -0.34790 -0.34498 -0.33987 -0.33347 -0.32378 -0.32146 -0.31866 -0.29792 -0.29153 -0.28931 -0.27819 -0.27055 -0.26892 -0.22312 -0.04776 -0.02502 -0.00798 0.00173 0.00835 0.01032 0.01649 0.01851 0.02292 0.02717 0.03353 0.03385 0.03818 0.04125 0.04877 0.05195 0.05536 0.05604 0.06112 0.06358 0.06561 0.07147 0.07217 0.07617 0.07702 0.08245 0.08458 0.09069 0.09429 0.09755 0.10232 0.10590 0.11014 0.11621 0.11829 0.11929 0.12171 0.12899 0.12948 0.12977 0.13597 0.13756 0.14179 0.14538 0.14797 0.15056 0.15391 0.15852 0.15998 0.16192 0.16838 0.16913 0.17475 0.17658 0.17894 0.18130 0.18428 0.18888 0.18973 0.19239 0.19308 0.19811 0.20150 0.20187 0.20685 0.20769 0.21019 0.21237 0.21516 0.21787 0.22022 0.22249 0.22529 0.22860 0.23163 0.23359 0.23559 0.23726 0.24011 0.24685 0.24769 0.24943 0.25250 0.25607 0.25922 0.26013 0.26337 0.26515 0.26744 0.27243 0.27289 0.27549 0.27894 0.28134 0.28646 0.28934 0.29020 0.29410 0.29688 0.30381 0.30927 0.31152 0.31767 0.31943 0.32274 0.32721 0.33008 0.33613 0.33806 0.34317 0.34729 0.35278 0.35612 0.35783 0.36004 0.36360 0.36821 0.37715 0.38188 0.38882 0.39546 0.40042 0.41036 0.41672 0.42174 0.43653 0.43849 0.44311 0.44869 0.45379 0.45887 0.46257 0.46908 0.47395 0.48602 0.49389 0.49764 0.50629 0.50981 0.52040 0.52600 0.53155 0.53982 0.55051 0.55160 0.55945 0.57182 0.57583 0.57957 0.58502 0.58598 0.60097 0.60762 0.60906 0.61415 0.61608 0.62247 0.62503 0.62600 0.63499 0.64520 0.65087 0.65366 0.65716 0.66755 0.67011 0.67649 0.68279 0.68513 0.68699 0.69171 0.69688 0.69712 0.70246 0.70643 0.71455 0.72066 0.72324 0.72688 0.72875 0.73533 0.73750 0.74393 0.75078 0.75334 0.75971 0.76619 0.77333 0.78010 0.78648 0.79041 0.79348 0.79804 0.80775 0.82646 0.82855 0.83293 0.84359 0.84665 0.84958 0.85308 0.85851 0.86356 0.86804 0.87415 0.87909 0.89046 0.89700 0.90149 0.90714 0.91439 0.92744 0.93501 0.94419 0.94901 0.95232 0.95778 0.96235 0.96840 0.97733 0.98243 0.98923 1.00489 1.00650 1.00918 1.01665 1.02621 1.03636 1.05462 1.07088 1.07899 1.08944 1.09424 1.09854 1.11689 1.12401 1.13653 1.14062 1.14573 1.15447 1.17376 1.17588 1.18858 1.19272 1.21031 1.22596 1.22725 1.24637 1.25928 1.27153 1.27803 1.28394 1.29519 1.30447 1.33120 1.33719 1.33945 1.34566 1.35660 1.36916 1.38976 1.40861 1.41784 1.43290 1.44919 1.46079 1.46904 1.47874 1.48912 1.49154 1.50069 1.51978 1.52457 1.52922 1.53742 1.54605 1.55724 1.55966 1.56390 1.57134 1.58392 1.58654 1.60785 1.61148 1.62061 1.62693 1.63631 1.64466 1.64749 1.66125 1.66419 1.67196 1.67712 1.68102 1.69089 1.69908 1.70290 1.70824 1.71612 1.72615 1.72909 1.73944 1.74831 1.75412 1.76603 1.77467 1.77685 1.78095 1.78204 1.78874 1.79628 1.80989 1.82494 1.83065 1.83910 1.84356 1.84675 1.86615 1.87813 1.88259 1.88859 1.89812 1.90380 1.91193 1.92119 1.93525 1.94519 1.96071 1.96205 1.96474 1.97810 1.98918 1.99108 2.00983 2.01861 2.02365 2.03910 2.06266 2.06726 2.07392 2.08572 2.09175 2.10068 2.12101 2.13564 2.14788 2.15831 2.17706 2.18069 2.19593 2.21011 2.22536 2.23294 2.24953 2.25249 2.25498 2.27932 2.28069 2.28230 2.29220 2.31025 2.31801 2.33446 2.34359 2.35654 2.37329 2.38729 2.40012 2.41446 2.42225 2.43223 2.44426 2.45386 2.46026 2.46973 2.48223 2.48636 2.50617 2.52842 2.53909 2.54344 2.55400 2.55511 2.56349 2.57559 2.58499 2.59218 2.60562 2.61686 2.61896 2.63611 2.64052 2.65154 2.65726 2.66767 2.67923 2.68381 2.68910 2.69948 2.71041 2.72174 2.72545 2.73383 2.73918 2.75361 2.76114 2.77409 2.78141 2.79372 2.80246 2.80676 2.82160 2.83282 2.84075 2.84428 2.84930 2.87551 2.88098 2.88476 2.90047 2.90697 2.91398 2.91671 2.93978 2.95070 2.95833 2.97564 2.98780 3.00700 3.04223 3.04910 3.06178 3.07021 3.08511 3.08872 3.09431 3.11780 3.12177 3.13701 3.14072 3.16473 3.17702 3.19779 3.20282 3.22209 3.23844 3.27084 3.28531 3.31423 3.33433 3.36102 3.38367 3.44532 3.46532 3.50842 3.51170 3.54027 3.57320 3.59887 3.65413 3.66838 3.68264 3.68531 3.70807 3.77046 3.80210 3.80937 3.81376 3.82625 3.84252 3.84774 3.86999 3.90458 3.91810 3.94782 3.95205 3.99967 4.02162 4.09937 4.14734 4.15562 4.16532 4.19232 4.22129 4.28926 4.31207 4.36321 4.41142 4.47117 4.60822 4.65572 4.81727 4.83913 5.10537 5.20763 5.44900 5.48526 5.70432 9.77517 23.56382 23.76414 23.78968 23.83672 23.90037 23.92110 23.93527 23.95305 23.95351 23.96462 23.99686 24.00443 24.00992 24.02871 24.09953 24.17166 24.26773 25.82916 26.12780 26.59001 35.48843 35.54635 35.68301 49.99583 215.76610 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 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 0.351194 -0.284468 0.106341 -0.133475 -0.247855 0.619209 0.144717 -1.015800 0.305055 -0.124395 -0.565049 -0.610695 -0.607612 -0.260748 0.394087 0.019481 -0.158376 -1.148068 -0.134763 -0.707026 -0.495582 0.895988 0.177395 0.175270 0.198314 0.206121 0.210672 0.231345 0.160647 0.163962 0.162151 0.160455 0.167280 0.159961 0.288149 0.151600 0.184399 0.156688 0.178068 0.172530 0.178743 0.174089 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl O N N N C C C C C C C C C C C C C C C C C 0.351194 0.003681 0.106341 -0.133475 -0.247855 0.619209 0.144717 -0.663135 0.305055 0.280039 -0.123033 -0.123934 -0.119916 -0.109148 0.394087 0.203880 -0.001688 -0.970000 0.037767 -0.528283 -0.321492 0.895988 -0.00000 1.97828820e+00 -2.05232999e+00 1.24749964e-01 4.30313042e+02 -2.98767291e+01 2.84363643e+02 2.92177223e+00 3.82439219e+01 2.72083297e+02 -15.4257 -7.2277 -6.3883 0.0017 0.0019 0.0021 12.6809 27.2848 40.2770 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.4088 27.1125 40.0977 68.8339 78.6779 90.4927 97.9608 138.3959 166.6003 185.8979 201.6875 229.8138 241.6875 246.4156 265.3609 299.8071 322.1582 329.7549 343.5455 356.1419 378.3311 390.9623 403.2635 419.2977 423.7203 431.9299 476.2918 524.1922 536.6212 568.4720 605.0745 624.0753 647.2917 663.1385 685.5007 692.3444 727.1388 732.3055 767.9469 798.0945 826.2185 831.1715 835.6630 879.4239 882.0950 900.1129 908.0893 923.1669 939.9127 950.4412 962.6797 965.4855 982.6135 985.5074 993.7486 1015.7701 1020.4109 1023.3119 1029.6907 1048.6780 1081.4338 1097.4399 1131.3703 1137.6183 1144.1922 1153.6815 1193.3444 1215.2717 1217.8296 1227.0777 1238.2983 1241.9080 1246.6375 1272.4962 1290.3214 1309.9375 1317.1708 1325.5656 1333.5963 1339.7772 1345.7599 1380.1100 1395.2565 1403.7106 1404.6833 1419.4254 1439.0730 1461.9410 1464.2877 1481.8578 1483.8529 1487.5822 1499.9521 1504.6240 1506.7711 1519.2962 1532.4238 1596.9834 1624.6584 1701.9265 3018.7935 3023.1038 3025.9922 3040.3049 3057.4119 3078.4316 3083.0874 3085.4873 3089.6598 3091.4994 3099.3068 3132.6872 3165.1277 3171.9716 3191.8576 3199.1966 3236.8217 3247.9099 3271.2269 3795.8704 4.2343 6.7437 4.6861 6.7294 4.0461 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Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 297.6543999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/octanol/CONF8 #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 triticonazole_Z CONF8 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1935.5404939226 42 42 42 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 -0.0514625202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.838471 0.000000 8.511473 2.904872 0.000000 7.860173 4.054468 1.360141 0.000000 8.212951 4.252544 2.191336 2.256829 0.000000 9.324483 2.516438 3.870451 4.659808 5.877632 0.000000 8.482874 1.429047 2.503778 3.398652 4.358029 1.571744 0.000000 8.775985 3.717508 4.242633 4.599982 6.277635 1.544227 2.414584 0.000000 7.031023 2.484769 2.938781 3.283140 4.457852 2.429380 1.528862 2.435129 0.000000 7.233174 3.706962 3.974029 4.056488 5.686139 2.463010 2.467618 1.545692 1.511537 0.000000 9.104183 2.344048 1.456550 2.455800 3.611171 2.573908 1.549343 3.104222 2.535420 3.301835 0.000000 9.355922 2.874240 5.036937 5.869515 6.813990 1.540538 2.536931 2.525343 3.053161 3.112062 3.896105 0.000000 10.802845 3.235653 4.375460 5.302183 6.454124 1.530871 2.604466 2.563371 3.815296 3.830439 2.930925 2.498008 0.000000 6.037438 2.883805 3.158947 3.333988 3.994856 3.668020 2.506139 3.755365 1.341776 2.586929 3.325072 4.032753 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6.704940 6.742753 6.055619 6.072452 4.540222 4.534647 6.733841 6.885307 8.214623 3.815368 2.441318 6.883380 2.779479 1.391801 6.035077 2.422713 0.000000 1.767688 7.082923 6.829568 6.278154 6.705527 7.601370 6.719410 7.133647 5.281243 5.593052 7.368096 7.682485 9.070049 4.270040 2.806872 7.055002 2.393277 2.402051 6.198881 1.390889 1.390647 0.000000 9.197718 4.560869 5.333783 5.665294 7.360287 2.194110 3.380939 1.092271 3.329572 2.206367 4.161421 2.661459 2.984106 4.588451 5.399903 6.458897 6.761623 5.255139 6.879973 7.766352 6.485890 7.631229 0.000000 9.253951 4.209814 4.078521 4.306553 6.190896 2.176490 2.830510 1.093483 3.003249 2.180455 2.944274 3.457010 2.674855 4.296173 5.248226 5.339887 6.579225 5.258447 5.602437 7.660079 6.551102 7.631847 1.757133 0.000000 6.842028 4.262224 4.932958 5.007201 6.491986 3.042885 3.231275 2.193287 2.147382 1.094599 4.298812 3.174976 4.480539 2.906305 3.259962 5.876645 4.621739 2.958160 5.968134 5.484190 4.165391 5.280540 2.393319 3.023671 0.000000 6.938206 4.505099 4.072765 3.795674 5.675873 3.354898 3.206621 2.200027 2.169649 1.094120 3.628913 4.179369 4.555388 2.979364 3.357720 5.214942 4.741055 3.020294 4.871342 5.604104 4.234689 5.380339 2.802953 2.367009 1.755778 0.000000 9.260163 3.308657 2.052402 2.519146 4.210771 2.737422 2.193859 2.768895 2.848822 3.126750 1.086826 4.230647 2.986427 3.807716 4.987487 3.328661 6.048190 5.468492 3.766917 7.264127 6.784758 7.567922 3.791819 2.257855 4.205206 3.216259 0.000000 10.110279 2.487091 2.071517 3.246209 3.982389 2.896118 2.163014 3.744565 3.466621 4.226258 1.089770 4.143675 2.723257 4.230473 5.624525 2.757011 6.458853 6.435151 4.126253 7.798460 7.778184 8.365525 4.708452 3.546304 5.180831 4.638111 1.771386 0.000000 10.001198 3.935034 5.957446 6.730404 7.828685 2.167407 3.488981 2.772398 3.927812 3.618523 4.718635 1.093483 2.743774 4.976243 5.990344 6.723665 7.118076 6.239917 7.767865 8.238238 7.485794 8.384030 2.471368 3.663870 3.537430 4.625657 4.877839 4.917497 0.000000 9.911912 2.649275 5.233011 6.244312 6.863107 2.188550 2.853682 3.488465 3.650020 4.039995 4.149281 1.093424 2.726974 4.446046 5.651343 5.693372 6.548145 6.287564 7.089093 7.790448 7.570048 8.225928 3.706608 4.315580 4.147662 5.104931 4.688119 4.170352 1.765953 0.000000 8.410962 3.052818 5.177534 5.870716 6.765407 2.203596 2.746537 2.779222 2.720977 2.811364 4.256931 1.094288 3.473498 3.475528 4.398515 5.802597 5.434746 4.786672 6.740641 6.545065 6.011953 6.777167 2.910768 3.833371 2.579018 3.899823 4.621666 4.705747 1.766341 1.770483 0.000000 11.042755 3.724666 4.089027 4.907341 6.224011 2.194430 2.919195 2.784534 4.095795 4.052174 2.668457 3.471975 1.092735 5.312215 6.625960 5.063691 7.758685 7.060918 6.073856 9.034263 8.437892 9.318664 3.327059 2.447491 4.875115 4.547140 2.439175 2.397020 3.724137 3.770904 4.351412 0.000000 11.251908 2.975856 4.484106 5.604463 6.389201 2.178444 2.849830 3.511423 4.262763 4.595388 3.149008 2.785362 1.094598 5.309767 6.721007 5.093553 7.697725 7.378698 6.578241 9.037361 8.764873 9.496435 3.974369 3.689931 5.217592 5.382310 3.504351 2.633011 3.165696 2.565050 3.784849 1.773399 0.000000 11.408382 4.170222 5.434499 6.289009 7.533053 2.163487 3.542006 2.874047 4.573198 4.309090 3.982680 2.682734 1.094413 5.827383 7.080228 6.325150 8.254211 7.418045 7.444988 9.495721 8.772873 9.709978 2.885350 3.029169 4.792258 5.043391 3.903086 3.799038 2.471451 2.976341 3.715465 1.761401 1.766897 0.000000 8.479833 0.965324 3.687986 4.711064 4.833871 2.791070 1.969307 3.944530 2.574235 3.770572 3.198716 2.638508 3.722564 2.780969 4.086103 3.797864 4.700527 5.125477 5.245489 6.041117 6.378118 6.753247 4.652733 4.637299 4.082446 4.671973 4.085669 3.434388 3.718090 2.336984 2.558460 4.387193 3.486401 4.508009 0.000000 6.496182 2.489067 2.926264 3.354710 3.384335 4.023894 2.636818 4.454140 2.064044 3.512839 3.319769 4.348299 5.218200 1.087190 2.143388 2.949348 2.560296 3.456765 3.553315 3.949852 4.583527 4.764502 5.343805 4.953179 3.891999 3.958304 4.051839 4.047468 5.389325 4.504611 3.895491 5.519977 5.286606 6.114882 2.411225 0.000000 9.343421 2.786637 2.129879 3.234031 2.155417 4.815820 3.408708 5.704161 4.158567 5.506330 2.854478 5.596604 5.134938 4.032917 5.212447 1.077828 5.440560 6.423180 3.159834 6.742063 7.561942 7.686896 6.736578 5.758032 6.295544 5.870058 3.821204 2.743185 6.619005 5.369749 5.764037 5.086371 4.772330 6.216673 3.486293 3.234813 0.000000 4.869218 4.660461 4.737602 4.713182 4.233670 6.179432 4.882643 6.389866 3.976687 5.136343 5.468497 6.295102 7.460493 2.639167 2.157439 4.452238 1.084812 3.392715 4.381708 2.135077 3.864232 3.372252 7.176216 6.911063 5.217590 5.341441 6.098630 6.220946 7.276737 6.450573 5.594086 7.763339 7.534873 8.311581 4.375566 2.271237 4.805588 0.000000 4.855771 5.345047 5.191398 4.768622 6.154725 4.863950 4.435850 4.006768 2.934748 2.499255 5.155453 5.166123 6.298649 2.818851 2.169087 5.991815 3.397762 1.079205 5.412651 3.871610 2.122082 3.366945 4.403012 4.480128 2.195154 2.186826 5.053864 6.206058 5.684565 5.999350 4.439675 6.494749 6.972555 6.787841 5.186896 3.869421 6.651889 4.305146 0.000000 7.371529 5.671703 3.137917 2.102413 2.154808 6.657722 5.284231 6.551196 4.900203 5.732195 4.482418 7.729964 7.376386 4.431898 4.645940 3.145288 4.762550 5.310021 1.079419 5.500788 5.982696 6.059190 7.584425 6.301119 6.521886 5.317637 4.612898 5.155836 8.645396 8.053949 7.566480 6.996308 7.602905 8.376903 6.198142 4.286327 4.173957 4.663250 5.631096 0.000000 2.876217 7.039886 6.878798 6.505082 6.176807 8.231779 7.079344 8.136520 5.895919 6.682099 7.660457 8.263243 9.622075 4.610979 3.427852 6.683443 2.153413 3.875923 6.056136 1.082998 3.404290 2.154586 8.786725 8.654864 6.523336 6.651462 8.113311 8.517082 9.127720 8.551289 7.401949 9.906548 9.820892 10.392944 6.684246 4.606789 7.161178 2.462792 4.954541 5.935522 0.000000 2.871542 7.490336 7.181553 6.530724 7.608038 7.276753 6.759277 6.419010 5.231259 4.934429 7.421561 7.419592 8.732321 4.698407 3.420589 7.776793 3.862574 2.151237 6.825945 3.402910 1.083106 2.152092 6.698962 6.854928 4.472832 4.512668 7.342840 8.486871 7.898167 8.195933 6.554099 8.928125 9.375829 9.200541 7.221145 5.553220 8.492504 4.947309 2.440530 6.712347 4.297453 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.116,-.5133,-.1176;2.5099,.113,1.7042;2.0055,2.0139,-.4336;1.1141,2.2788,-1.4261;.8841,3.7658,.2559;3.1367,-1.6584,.0303;2.3517,-.3364,.357;2.4343,-2.1246,-1.2635;.9123,-.6831,-.0243;.943,-1.7597,-1.0849;2.8779,.849,-.4906;2.8955,-2.682,1.156;4.6449,-1.464,-.1464;-.1329,-.0849,.5673;-1.5733,-.2446,.349;1.848,2.9056,.5599;-2.442,.51,1.1619;-2.1594,-1.0822,-.6193;.4694,3.3377,-.968;-3.8238,.437,1.0307;-3.5412,-1.1673,-.7627;-4.361,-.4075,.0648;2.5833,-3.1926,-1.4373;2.8518,-1.5988,-2.1266;.3605,-2.6256,-.7548;.494,-1.4181,-2.0224;2.969,.5781,-1.5392;3.8577,1.1428,-.1147;3.3302,-3.6452,.8746;3.3683,-2.3637,2.0891;1.8311,-2.8426,1.3527;4.8865,-.8312,-1.0038;5.0912,-1.0175,.7478;5.1282,-2.4321,-.3102;2.014,-.47,2.2925;.1088,.6514,1.3298;2.4423,2.888,1.4589;-2.0237,1.1725,1.9122;-1.5471,-1.6755,-1.2809;-.3183,3.8142,-1.5315;-4.4701,1.0284,1.6674;-3.9723,-1.8164,-1.5149; 0.4245869 0.1480263 0.1224317 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= 612 RedAO= T EigKep= 1.11D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.14D-07 NBFU= 608 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= 629 629 629 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.85248710129 -1359.85248710 1 1.354780981834e+03 -7.056315404516e+03 2.406197882375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830334075 LenY= 2829931485 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. PT1150.200S 2021-08-28T04:00:19.000 -101.55734 -19.13278 -14.40205 -14.34215 -14.31114 -10.24072 -10.23926 -10.23790 -10.22007 -10.21804 -10.19378 -10.18701 -10.18671 -10.18430 -10.18288 -10.18286 -10.18205 -10.17107 -10.16935 -10.16187 -10.15419 -10.15337 -9.47189 -7.23629 -7.22686 -7.22650 -1.08545 -1.03814 -0.91020 -0.89573 -0.86005 -0.84734 -0.84129 -0.79081 -0.76202 -0.75220 -0.74845 -0.71148 -0.68349 -0.66310 -0.64141 -0.63173 -0.61973 -0.60425 -0.59342 -0.56637 -0.55131 -0.53243 -0.51291 -0.49588 -0.48760 -0.47912 -0.47039 -0.46191 -0.45439 -0.44317 -0.44090 -0.43532 -0.42978 -0.42199 -0.41625 -0.41424 -0.40386 -0.40127 -0.38905 -0.38028 -0.37653 -0.36589 -0.36150 -0.35617 -0.34790 -0.34498 -0.33987 -0.33347 -0.32378 -0.32146 -0.31866 -0.29792 -0.29153 -0.28931 -0.27819 -0.27055 -0.26892 -0.22312 -0.04776 -0.02502 -0.00798 0.00173 0.00835 0.01032 0.01649 0.01851 0.02292 0.02717 0.03353 0.03385 0.03818 0.04125 0.04877 0.05195 0.05536 0.05604 0.06112 0.06358 0.06561 0.07147 0.07217 0.07617 0.07702 0.08245 0.08458 0.09069 0.09429 0.09755 0.10232 0.10590 0.11014 0.11621 0.11829 0.11929 0.12171 0.12899 0.12948 0.12977 0.13597 0.13756 0.14179 0.14538 0.14797 0.15056 0.15391 0.15852 0.15998 0.16192 0.16838 0.16913 0.17475 0.17658 0.17894 0.18130 0.18428 0.18888 0.18973 0.19239 0.19308 0.19811 0.20150 0.20187 0.20685 0.20769 0.21019 0.21237 0.21516 0.21787 0.22022 0.22249 0.22529 0.22860 0.23163 0.23359 0.23559 0.23726 0.24011 0.24685 0.24769 0.24943 0.25250 0.25607 0.25922 0.26013 0.26337 0.26515 0.26744 0.27243 0.27289 0.27549 0.27894 0.28134 0.28646 0.28934 0.29020 0.29410 0.29688 0.30381 0.30927 0.31152 0.31767 0.31943 0.32274 0.32721 0.33008 0.33613 0.33806 0.34317 0.34729 0.35278 0.35612 0.35783 0.36004 0.36360 0.36821 0.37715 0.38188 0.38882 0.39546 0.40042 0.41036 0.41672 0.42174 0.43653 0.43849 0.44311 0.44869 0.45379 0.45887 0.46257 0.46908 0.47395 0.48602 0.49389 0.49764 0.50629 0.50981 0.52040 0.52600 0.53155 0.53982 0.55051 0.55160 0.55945 0.57182 0.57583 0.57957 0.58502 0.58598 0.60097 0.60762 0.60906 0.61415 0.61608 0.62247 0.62503 0.62600 0.63499 0.64520 0.65087 0.65366 0.65716 0.66755 0.67011 0.67649 0.68279 0.68513 0.68699 0.69171 0.69688 0.69712 0.70246 0.70643 0.71455 0.72066 0.72324 0.72688 0.72875 0.73533 0.73750 0.74393 0.75078 0.75334 0.75971 0.76619 0.77333 0.78010 0.78648 0.79041 0.79348 0.79804 0.80775 0.82646 0.82855 0.83293 0.84359 0.84665 0.84958 0.85308 0.85851 0.86356 0.86804 0.87415 0.87909 0.89046 0.89700 0.90149 0.90714 0.91439 0.92744 0.93501 0.94419 0.94901 0.95232 0.95778 0.96235 0.96840 0.97733 0.98243 0.98923 1.00489 1.00650 1.00918 1.01665 1.02621 1.03636 1.05462 1.07088 1.07899 1.08944 1.09424 1.09854 1.11689 1.12401 1.13653 1.14062 1.14573 1.15447 1.17376 1.17588 1.18858 1.19272 1.21031 1.22596 1.22725 1.24637 1.25928 1.27153 1.27803 1.28394 1.29519 1.30447 1.33120 1.33719 1.33945 1.34566 1.35660 1.36916 1.38976 1.40861 1.41784 1.43290 1.44919 1.46079 1.46904 1.47874 1.48912 1.49154 1.50069 1.51978 1.52457 1.52922 1.53742 1.54605 1.55724 1.55966 1.56390 1.57134 1.58392 1.58654 1.60785 1.61148 1.62061 1.62693 1.63631 1.64466 1.64749 1.66125 1.66419 1.67196 1.67712 1.68102 1.69089 1.69908 1.70290 1.70824 1.71612 1.72615 1.72909 1.73944 1.74831 1.75412 1.76603 1.77467 1.77685 1.78095 1.78204 1.78874 1.79628 1.80989 1.82494 1.83065 1.83910 1.84356 1.84675 1.86615 1.87813 1.88259 1.88859 1.89812 1.90380 1.91193 1.92119 1.93525 1.94519 1.96071 1.96205 1.96474 1.97810 1.98918 1.99108 2.00983 2.01861 2.02365 2.03910 2.06266 2.06726 2.07392 2.08572 2.09175 2.10068 2.12101 2.13564 2.14788 2.15831 2.17706 2.18069 2.19593 2.21011 2.22536 2.23294 2.24953 2.25249 2.25498 2.27932 2.28069 2.28230 2.29220 2.31025 2.31801 2.33446 2.34359 2.35654 2.37329 2.38729 2.40012 2.41446 2.42225 2.43223 2.44426 2.45386 2.46026 2.46973 2.48223 2.48636 2.50617 2.52842 2.53909 2.54344 2.55400 2.55511 2.56349 2.57559 2.58499 2.59218 2.60562 2.61686 2.61896 2.63611 2.64052 2.65154 2.65726 2.66767 2.67923 2.68381 2.68910 2.69948 2.71041 2.72174 2.72545 2.73383 2.73918 2.75361 2.76114 2.77409 2.78141 2.79372 2.80246 2.80676 2.82160 2.83282 2.84075 2.84428 2.84930 2.87551 2.88098 2.88476 2.90047 2.90697 2.91398 2.91671 2.93978 2.95070 2.95833 2.97564 2.98780 3.00700 3.04223 3.04910 3.06178 3.07021 3.08511 3.08872 3.09431 3.11780 3.12177 3.13701 3.14072 3.16473 3.17702 3.19779 3.20282 3.22209 3.23844 3.27084 3.28531 3.31423 3.33433 3.36102 3.38367 3.44532 3.46532 3.50842 3.51170 3.54027 3.57320 3.59887 3.65413 3.66838 3.68264 3.68531 3.70807 3.77046 3.80210 3.80937 3.81376 3.82625 3.84252 3.84774 3.86999 3.90458 3.91810 3.94782 3.95205 3.99967 4.02162 4.09937 4.14734 4.15562 4.16532 4.19232 4.22129 4.28926 4.31207 4.36321 4.41142 4.47117 4.60822 4.65572 4.81727 4.83913 5.10537 5.20763 5.44900 5.48526 5.70432 9.77517 23.56382 23.76414 23.78968 23.83672 23.90037 23.92110 23.93527 23.95305 23.95351 23.96462 23.99686 24.00443 24.00992 24.02871 24.09953 24.17166 24.26773 25.82916 26.12780 26.59001 35.48843 35.54635 35.68301 49.99583 215.76610 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 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 0.351194 -0.284468 0.106341 -0.133475 -0.247855 0.619209 0.144717 -1.015800 0.305054 -0.124395 -0.565049 -0.610695 -0.607612 -0.260748 0.394087 0.019481 -0.158376 -1.148068 -0.134763 -0.707026 -0.495582 0.895988 0.177395 0.175270 0.198314 0.206121 0.210672 0.231345 0.160647 0.163962 0.162151 0.160455 0.167280 0.159961 0.288149 0.151600 0.184399 0.156688 0.178068 0.172530 0.178743 0.174089 -0.00000 5.0283 -5.2165 0.3171 7.2523 -144.7668 -149.6868 -135.8012 -7.4203 -1.3129 3.4749 -1.3485 -6.2685 7.6171 -7.4203 -1.3129 3.4749 148.7787 -87.2213 19.7842 -2.9012 16.4344 -3.8543 -6.0901 -5.7666 -17.6293 -7.3394 -8787.9687 -3098.8797 -802.4488 -40.8359 -51.1271 -87.2424 -66.4908 33.7194 24.1140 -1775.7656 -1487.7313 -584.1444 66.3042 44.8566 -14.3230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 PAULAPLA 2021-08-28T00:00:00.000 0 Wavefunction triticonazole_Z CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8524871 RMSD=1.743e-09 Dipole=-1.8566559,2.153264,0.2398443 Quadrupole=-1.6914906,-3.566009,5.2574996,-5.6720166,0.2741961,-3.4064459 PG=C01 [X(C17H20Cl1N3O1)] 0 6.019639436 0.2223725775 0.024900936 0 -2.6633002583 -0.0128889289 1.6588467138 0 -2.2280021682 -1.7849571665 -0.6013685426 0 -1.333759685 -2.0320930015 -1.595972619 0 -1.2255105065 -3.6452145998 -0.0213616214 0 -3.1511201709 1.9065665185 0.1063697968 0 -2.4517705492 0.5202188548 0.3499440608 0 -2.396581054 2.4200602591 -1.139275057 0 -0.9871078657 0.8060872854 0.0175875162 0 -0.9331241968 1.9547041444 -0.9634874558 0 -3.0293262433 -0.568709167 -0.5887410234 0 -2.8731501885 2.8319128213 1.3062553451 0 -4.6642057025 1.815884414 -0.1079055766 0 0.0090324374 0.1059755324 0.5814224305 0 1.4604367273 0.1940766839 0.3983108432 0 -2.1432557081 -2.7523624873 0.3280535125 0 2.2668332597 -0.6667588744 1.1688031174 0 2.114189127 1.0613387161 -0.4979486449 0 -0.7617346059 -3.1574125998 -1.2046390704 0 3.6529085342 -0.6675671434 1.0652814391 0 3.5011961337 1.0733366121 -0.6127460524 0 4.2580622151 0.2093220036 0.1711749232 0 -2.479089821 3.5046874132 -1.2384364195 0 -2.8265707177 1.9824784212 -2.0444472607 0 -0.3076752619 2.7587119476 -0.5628227427 0 -0.4860224822 1.6538615351 -1.915691489 0 -3.0831598633 -0.2195604175 -1.6165484841 0 -4.0320358946 -0.8291364214 -0.2505831705 0 -3.2448220766 3.8368049822 1.0877213228 0 -3.3825833538 2.4773753986 2.2064538433 0 -1.8053518012 2.9141033593 1.5310140546 0 -4.9251469821 1.2608128347 -1.0122705291 0 -5.1539631322 1.3349704522 0.7447404609 0 -5.0865043107 2.820399019 -0.2096579807 0 -2.1460289298 0.4963285784 2.2952259957 0 -0.2908135209 -0.6664864413 1.2852534348 0 -2.753575192 -2.7626913144 1.2163759952 0 1.7952788497 -1.3542823386 1.8628958759 0 1.5512493113 1.7354970778 -1.1250786418 0 0.0079778485 -3.6392446442 -1.7881860452 0 4.2503281788 -1.3401585232 1.6682694007 0 3.9847745149 1.7469916472 -1.309495943 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0196,.2224,.0249;-2.6633,-.0129,1.6588;-2.228,-1.785,-.6014;-1.3338,-2.0321,-1.596;-1.2255,-3.6452,-.0214;-3.1511,1.9066,.1064;-2.4518,.5202,.3499;-2.3966,2.4201,-1.1393;-.9871,.8061,.0176;-.9331,1.9547,-.9635;-3.0293,-.5687,-.5887;-2.8731,2.8319,1.3063;-4.6642,1.8159,-.1079;.009,.106,.5814;1.4604,.1941,.3983;-2.1433,-2.7524,.3281;2.2668,-.6668,1.1688;2.1142,1.0613,-.4979;-.7617,-3.1574,-1.2046;3.6529,-.6676,1.0653;3.5012,1.0733,-.6127;4.2581,.2093,.1712;-2.4791,3.5047,-1.2384;-2.8266,1.9825,-2.0444;-.3077,2.7587,-.5628;-.486,1.6539,-1.9157;-3.0832,-.2196,-1.6165;-4.032,-.8291,-.2506;-3.2448,3.8368,1.0877;-3.3826,2.4774,2.2065;-1.8054,2.9141,1.531;-4.9251,1.2608,-1.0123;-5.154,1.335,.7447;-5.0865,2.8204,-.2097;-2.146,.4963,2.2952;-.2908,-.6665,1.2853;-2.7536,-2.7627,1.2164;1.7953,-1.3543,1.8629;1.5512,1.7355,-1.1251;.008,-3.6392,-1.7882;4.2503,-1.3402,1.6683;3.9848,1.747,-1.3095; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/octanol/CONF8 #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 triticonazole_Z CONF8 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 634 A 612 A 612 969 634 84 84 1935.5404939226 42 42 42 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 -0.0514625202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.838471 0.000000 8.511473 2.904872 0.000000 7.860173 4.054468 1.360141 0.000000 8.212951 4.252544 2.191336 2.256829 0.000000 9.324483 2.516438 3.870451 4.659808 5.877632 0.000000 8.482874 1.429047 2.503778 3.398652 4.358029 1.571744 0.000000 8.775985 3.717508 4.242633 4.599982 6.277635 1.544227 2.414584 0.000000 7.031023 2.484769 2.938781 3.283140 4.457852 2.429380 1.528862 2.435129 0.000000 7.233174 3.706962 3.974029 4.056488 5.686139 2.463010 2.467618 1.545692 1.511537 0.000000 9.104183 2.344048 1.456550 2.455800 3.611171 2.573908 1.549343 3.104222 2.535420 3.301835 0.000000 9.355922 2.874240 5.036937 5.869515 6.813990 1.540538 2.536931 2.525343 3.053161 3.112062 3.896105 0.000000 10.802845 3.235653 4.375460 5.302183 6.454124 1.530871 2.604466 2.563371 3.815296 3.830439 2.930925 2.498008 0.000000 6.037438 2.883805 3.158947 3.333988 3.994856 3.668020 2.506139 3.755365 1.341776 2.586929 3.325072 4.032753 5.023755 0.000000 4.574556 4.317058 4.303547 4.091519 4.704317 4.927911 3.926076 4.711238 2.551467 3.268553 4.659837 5.153884 6.355923 1.465560 0.000000 8.693320 3.089688 1.344203 2.208155 1.327227 4.771850 3.287164 5.382489 3.754415 5.028814 2.528631 5.716096 5.235850 3.587009 4.655431 0.000000 4.022763 4.997390 4.958570 4.740505 4.741746 6.091386 4.934032 6.050050 3.752693 4.653865 5.581029 6.219246 7.472135 2.457600 1.408890 4.950302 0.000000 4.028620 5.350714 5.192949 4.760602 5.790714 5.366851 4.675438 4.754416 3.154199 3.209509 5.396392 5.591390 6.831406 2.551361 1.408125 5.775157 2.405760 0.000000 7.676050 4.658705 2.097024 1.321627 1.361317 5.750808 4.335657 5.812504 4.153789 5.120670 3.496096 6.828959 6.416057 3.799184 4.328969 2.102811 4.583537 5.154436 0.000000 2.734191 6.377728 6.213807 5.814728 5.817744 7.337607 6.260164 7.140717 4.979867 5.658967 6.884608 7.409040 8.758898 3.756371 2.448308 6.203660 1.389936 2.792931 5.553462 0.000000 2.733732 6.658906 6.402631 5.829856 6.704940 6.742753 6.055619 6.072452 4.540222 4.534647 6.733841 6.885307 8.214623 3.815368 2.441318 6.883380 2.779479 1.391801 6.035077 2.422713 0.000000 1.767688 7.082923 6.829568 6.278154 6.705527 7.601370 6.719410 7.133647 5.281243 5.593052 7.368096 7.682485 9.070049 4.270040 2.806872 7.055002 2.393277 2.402051 6.198881 1.390889 1.390647 0.000000 9.197718 4.560869 5.333783 5.665294 7.360287 2.194110 3.380939 1.092271 3.329572 2.206367 4.161421 2.661459 2.984106 4.588451 5.399903 6.458897 6.761623 5.255139 6.879973 7.766352 6.485890 7.631229 0.000000 9.253951 4.209814 4.078521 4.306553 6.190896 2.176490 2.830510 1.093483 3.003249 2.180455 2.944274 3.457010 2.674855 4.296173 5.248226 5.339887 6.579225 5.258447 5.602437 7.660079 6.551102 7.631847 1.757133 0.000000 6.842028 4.262224 4.932958 5.007201 6.491986 3.042885 3.231275 2.193287 2.147382 1.094599 4.298812 3.174976 4.480539 2.906305 3.259962 5.876645 4.621739 2.958160 5.968134 5.484190 4.165391 5.280540 2.393319 3.023671 0.000000 6.938206 4.505099 4.072765 3.795674 5.675873 3.354898 3.206621 2.200027 2.169649 1.094120 3.628913 4.179369 4.555388 2.979364 3.357720 5.214942 4.741055 3.020294 4.871342 5.604104 4.234689 5.380339 2.802953 2.367009 1.755778 0.000000 9.260163 3.308657 2.052402 2.519146 4.210771 2.737422 2.193859 2.768895 2.848822 3.126750 1.086826 4.230647 2.986427 3.807716 4.987487 3.328661 6.048190 5.468492 3.766917 7.264127 6.784758 7.567922 3.791819 2.257855 4.205206 3.216259 0.000000 10.110279 2.487091 2.071517 3.246209 3.982389 2.896118 2.163014 3.744565 3.466621 4.226258 1.089770 4.143675 2.723257 4.230473 5.624525 2.757011 6.458853 6.435151 4.126253 7.798460 7.778184 8.365525 4.708452 3.546304 5.180831 4.638111 1.771386 0.000000 10.001198 3.935034 5.957446 6.730404 7.828685 2.167407 3.488981 2.772398 3.927812 3.618523 4.718635 1.093483 2.743774 4.976243 5.990344 6.723665 7.118076 6.239917 7.767865 8.238238 7.485794 8.384030 2.471368 3.663870 3.537430 4.625657 4.877839 4.917497 0.000000 9.911912 2.649275 5.233011 6.244312 6.863107 2.188550 2.853682 3.488465 3.650020 4.039995 4.149281 1.093424 2.726974 4.446046 5.651343 5.693372 6.548145 6.287564 7.089093 7.790448 7.570048 8.225928 3.706608 4.315580 4.147662 5.104931 4.688119 4.170352 1.765953 0.000000 8.410962 3.052818 5.177534 5.870716 6.765407 2.203596 2.746537 2.779222 2.720977 2.811364 4.256931 1.094288 3.473498 3.475528 4.398515 5.802597 5.434746 4.786672 6.740641 6.545065 6.011953 6.777167 2.910768 3.833371 2.579018 3.899823 4.621666 4.705747 1.766341 1.770483 0.000000 11.042755 3.724666 4.089027 4.907341 6.224011 2.194430 2.919195 2.784534 4.095795 4.052174 2.668457 3.471975 1.092735 5.312215 6.625960 5.063691 7.758685 7.060918 6.073856 9.034263 8.437892 9.318664 3.327059 2.447491 4.875115 4.547140 2.439175 2.397020 3.724137 3.770904 4.351412 0.000000 11.251908 2.975856 4.484106 5.604463 6.389201 2.178444 2.849830 3.511423 4.262763 4.595388 3.149008 2.785362 1.094598 5.309767 6.721007 5.093553 7.697725 7.378698 6.578241 9.037361 8.764873 9.496435 3.974369 3.689931 5.217592 5.382310 3.504351 2.633011 3.165696 2.565050 3.784849 1.773399 0.000000 11.408382 4.170222 5.434499 6.289009 7.533053 2.163487 3.542006 2.874047 4.573198 4.309090 3.982680 2.682734 1.094413 5.827383 7.080228 6.325150 8.254211 7.418045 7.444988 9.495721 8.772873 9.709978 2.885350 3.029169 4.792258 5.043391 3.903086 3.799038 2.471451 2.976341 3.715465 1.761401 1.766897 0.000000 8.479833 0.965324 3.687986 4.711064 4.833871 2.791070 1.969307 3.944530 2.574235 3.770572 3.198716 2.638508 3.722564 2.780969 4.086103 3.797864 4.700527 5.125477 5.245489 6.041117 6.378118 6.753247 4.652733 4.637299 4.082446 4.671973 4.085669 3.434388 3.718090 2.336984 2.558460 4.387193 3.486401 4.508009 0.000000 6.496182 2.489067 2.926264 3.354710 3.384335 4.023894 2.636818 4.454140 2.064044 3.512839 3.319769 4.348299 5.218200 1.087190 2.143388 2.949348 2.560296 3.456765 3.553315 3.949852 4.583527 4.764502 5.343805 4.953179 3.891999 3.958304 4.051839 4.047468 5.389325 4.504611 3.895491 5.519977 5.286606 6.114882 2.411225 0.000000 9.343421 2.786637 2.129879 3.234031 2.155417 4.815820 3.408708 5.704161 4.158567 5.506330 2.854478 5.596604 5.134938 4.032917 5.212447 1.077828 5.440560 6.423180 3.159834 6.742063 7.561942 7.686896 6.736578 5.758032 6.295544 5.870058 3.821204 2.743185 6.619005 5.369749 5.764037 5.086371 4.772330 6.216673 3.486293 3.234813 0.000000 4.869218 4.660461 4.737602 4.713182 4.233670 6.179432 4.882643 6.389866 3.976687 5.136343 5.468497 6.295102 7.460493 2.639167 2.157439 4.452238 1.084812 3.392715 4.381708 2.135077 3.864232 3.372252 7.176216 6.911063 5.217590 5.341441 6.098630 6.220946 7.276737 6.450573 5.594086 7.763339 7.534873 8.311581 4.375566 2.271237 4.805588 0.000000 4.855771 5.345047 5.191398 4.768622 6.154725 4.863950 4.435850 4.006768 2.934748 2.499255 5.155453 5.166123 6.298649 2.818851 2.169087 5.991815 3.397762 1.079205 5.412651 3.871610 2.122082 3.366945 4.403012 4.480128 2.195154 2.186826 5.053864 6.206058 5.684565 5.999350 4.439675 6.494749 6.972555 6.787841 5.186896 3.869421 6.651889 4.305146 0.000000 7.371529 5.671703 3.137917 2.102413 2.154808 6.657722 5.284231 6.551196 4.900203 5.732195 4.482418 7.729964 7.376386 4.431898 4.645940 3.145288 4.762550 5.310021 1.079419 5.500788 5.982696 6.059190 7.584425 6.301119 6.521886 5.317637 4.612898 5.155836 8.645396 8.053949 7.566480 6.996308 7.602905 8.376903 6.198142 4.286327 4.173957 4.663250 5.631096 0.000000 2.876217 7.039886 6.878798 6.505082 6.176807 8.231779 7.079344 8.136520 5.895919 6.682099 7.660457 8.263243 9.622075 4.610979 3.427852 6.683443 2.153413 3.875923 6.056136 1.082998 3.404290 2.154586 8.786725 8.654864 6.523336 6.651462 8.113311 8.517082 9.127720 8.551289 7.401949 9.906548 9.820892 10.392944 6.684246 4.606789 7.161178 2.462792 4.954541 5.935522 0.000000 2.871542 7.490336 7.181553 6.530724 7.608038 7.276753 6.759277 6.419010 5.231259 4.934429 7.421561 7.419592 8.732321 4.698407 3.420589 7.776793 3.862574 2.151237 6.825945 3.402910 1.083106 2.152092 6.698962 6.854928 4.472832 4.512668 7.342840 8.486871 7.898167 8.195933 6.554099 8.928125 9.375829 9.200541 7.221145 5.553220 8.492504 4.947309 2.440530 6.712347 4.297453 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.116,-.5133,-.1176;2.5099,.113,1.7042;2.0055,2.0139,-.4336;1.1141,2.2788,-1.4261;.8841,3.7658,.2559;3.1367,-1.6584,.0303;2.3517,-.3364,.357;2.4343,-2.1246,-1.2635;.9123,-.6831,-.0243;.943,-1.7597,-1.0849;2.8779,.849,-.4906;2.8955,-2.682,1.156;4.6449,-1.464,-.1464;-.1329,-.0849,.5673;-1.5733,-.2446,.349;1.848,2.9056,.5599;-2.442,.51,1.1619;-2.1594,-1.0822,-.6193;.4694,3.3377,-.968;-3.8238,.437,1.0307;-3.5412,-1.1673,-.7627;-4.361,-.4075,.0648;2.5833,-3.1926,-1.4373;2.8518,-1.5988,-2.1266;.3605,-2.6256,-.7548;.494,-1.4181,-2.0224;2.969,.5781,-1.5392;3.8577,1.1428,-.1147;3.3302,-3.6452,.8746;3.3683,-2.3637,2.0891;1.8311,-2.8426,1.3527;4.8865,-.8312,-1.0038;5.0912,-1.0175,.7478;5.1282,-2.4321,-.3102;2.014,-.47,2.2925;.1088,.6514,1.3298;2.4423,2.888,1.4589;-2.0237,1.1725,1.9122;-1.5471,-1.6755,-1.2809;-.3183,3.8142,-1.5315;-4.4701,1.0284,1.6674;-3.9723,-1.8164,-1.5149; 0.4245869 0.1480263 0.1224317 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= 612 RedAO= T EigKep= 1.11D-06 NBF= 612 NBsUse= 608 1.00D-06 EigRej= 6.14D-07 NBFU= 608 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= 629 629 629 629 629 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.85248710129 -1359.85248710 1 1.354780981834e+03 -7.056315404516e+03 2.406197882375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830334075 LenY= 2829931485 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 4.4016 281.68 0.7780 0.000 84 85 0.68533 84 86 -0.13181 -1359.69073035 2 Singlet-A 4.5914 270.04 0.0756 0.000 83 85 -0.29850 84 85 0.14352 84 86 0.62106 3 Singlet-A 5.1934 238.74 0.0137 0.000 84 87 0.69303 4 Singlet-A 5.3968 229.73 0.0002 0.000 84 88 0.62648 84 89 0.26780 5 Singlet-A 5.4113 229.12 0.0159 0.000 81 85 -0.13422 82 85 0.67525 83 85 0.10786 6 Singlet-A 5.5112 224.97 0.0387 0.000 81 85 0.55602 83 85 0.32976 84 86 0.16699 84 89 0.10495 7 Singlet-A 5.5336 224.06 0.0744 0.000 80 86 0.10653 81 85 -0.37940 82 85 -0.16081 83 85 0.45612 84 86 0.22559 84 89 0.12964 8 Singlet-A 5.5697 222.60 0.0122 0.000 83 85 -0.13249 84 88 -0.25485 84 89 0.60249 84 90 0.12607 9 Singlet-A 5.7523 215.54 0.0170 0.000 80 85 -0.14074 84 88 0.10321 84 90 0.64992 84 92 0.15248 10 Singlet-A 5.8445 212.14 0.0117 0.000 80 85 0.43327 84 90 0.17072 84 91 0.30934 84 92 -0.34462 84 93 0.19630 PT40834.800S 2021-08-28T04:43:05.000 -101.55734 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0.09429 0.09755 0.10232 0.10590 0.11014 0.11621 0.11829 0.11929 0.12171 0.12899 0.12948 0.12977 0.13597 0.13756 0.14179 0.14538 0.14797 0.15056 0.15391 0.15852 0.15998 0.16192 0.16838 0.16913 0.17475 0.17658 0.17894 0.18130 0.18428 0.18888 0.18973 0.19239 0.19308 0.19811 0.20150 0.20187 0.20685 0.20769 0.21019 0.21237 0.21516 0.21787 0.22022 0.22249 0.22529 0.22860 0.23163 0.23359 0.23559 0.23726 0.24011 0.24685 0.24769 0.24943 0.25250 0.25607 0.25922 0.26013 0.26337 0.26515 0.26744 0.27243 0.27289 0.27549 0.27894 0.28134 0.28646 0.28934 0.29020 0.29410 0.29688 0.30381 0.30927 0.31152 0.31767 0.31943 0.32274 0.32721 0.33008 0.33613 0.33806 0.34317 0.34729 0.35278 0.35612 0.35783 0.36004 0.36360 0.36821 0.37715 0.38188 0.38882 0.39546 0.40042 0.41036 0.41672 0.42174 0.43653 0.43849 0.44311 0.44869 0.45379 0.45887 0.46257 0.46908 0.47395 0.48602 0.49389 0.49764 0.50629 0.50981 0.52040 0.52600 0.53155 0.53982 0.55051 0.55160 0.55945 0.57182 0.57583 0.57957 0.58502 0.58598 0.60097 0.60762 0.60906 0.61415 0.61608 0.62247 0.62503 0.62600 0.63499 0.64520 0.65087 0.65366 0.65716 0.66755 0.67011 0.67649 0.68279 0.68513 0.68699 0.69171 0.69688 0.69712 0.70246 0.70643 0.71455 0.72066 0.72324 0.72688 0.72875 0.73533 0.73750 0.74393 0.75078 0.75334 0.75971 0.76619 0.77333 0.78010 0.78648 0.79041 0.79348 0.79804 0.80775 0.82646 0.82855 0.83293 0.84359 0.84665 0.84958 0.85308 0.85851 0.86356 0.86804 0.87415 0.87909 0.89046 0.89700 0.90149 0.90714 0.91439 0.92744 0.93501 0.94419 0.94901 0.95232 0.95778 0.96235 0.96840 0.97733 0.98243 0.98923 1.00489 1.00650 1.00918 1.01665 1.02621 1.03636 1.05462 1.07088 1.07899 1.08944 1.09424 1.09854 1.11689 1.12401 1.13653 1.14062 1.14573 1.15447 1.17376 1.17588 1.18858 1.19272 1.21031 1.22596 1.22725 1.24637 1.25928 1.27153 1.27803 1.28394 1.29519 1.30447 1.33120 1.33719 1.33945 1.34566 1.35660 1.36916 1.38976 1.40861 1.41784 1.43290 1.44919 1.46079 1.46904 1.47874 1.48912 1.49154 1.50069 1.51978 1.52457 1.52922 1.53742 1.54605 1.55724 1.55966 1.56390 1.57134 1.58392 1.58654 1.60785 1.61148 1.62061 1.62693 1.63631 1.64466 1.64749 1.66125 1.66419 1.67196 1.67712 1.68102 1.69089 1.69908 1.70290 1.70824 1.71612 1.72615 1.72909 1.73944 1.74831 1.75412 1.76603 1.77467 1.77685 1.78095 1.78204 1.78874 1.79628 1.80989 1.82494 1.83065 1.83910 1.84356 1.84675 1.86615 1.87813 1.88259 1.88859 1.89812 1.90380 1.91193 1.92119 1.93525 1.94519 1.96071 1.96205 1.96474 1.97810 1.98918 1.99108 2.00983 2.01861 2.02365 2.03910 2.06266 2.06726 2.07392 2.08572 2.09175 2.10068 2.12101 2.13564 2.14788 2.15831 2.17706 2.18069 2.19593 2.21011 2.22536 2.23294 2.24953 2.25249 2.25498 2.27932 2.28069 2.28230 2.29220 2.31025 2.31801 2.33446 2.34359 2.35654 2.37329 2.38729 2.40012 2.41446 2.42225 2.43223 2.44426 2.45386 2.46026 2.46973 2.48223 2.48636 2.50617 2.52842 2.53909 2.54344 2.55400 2.55511 2.56349 2.57559 2.58499 2.59218 2.60562 2.61686 2.61896 2.63611 2.64052 2.65154 2.65726 2.66767 2.67923 2.68381 2.68910 2.69948 2.71041 2.72174 2.72545 2.73383 2.73918 2.75361 2.76114 2.77409 2.78141 2.79372 2.80246 2.80676 2.82160 2.83282 2.84075 2.84428 2.84930 2.87551 2.88098 2.88476 2.90047 2.90697 2.91398 2.91671 2.93978 2.95070 2.95833 2.97564 2.98780 3.00700 3.04223 3.04910 3.06178 3.07021 3.08511 3.08872 3.09431 3.11780 3.12177 3.13701 3.14072 3.16473 3.17702 3.19779 3.20282 3.22209 3.23844 3.27084 3.28531 3.31423 3.33433 3.36102 3.38367 3.44532 3.46532 3.50842 3.51170 3.54027 3.57320 3.59887 3.65413 3.66838 3.68264 3.68531 3.70807 3.77046 3.80210 3.80937 3.81376 3.82625 3.84252 3.84774 3.86999 3.90458 3.91810 3.94782 3.95205 3.99967 4.02162 4.09937 4.14734 4.15562 4.16532 4.19232 4.22129 4.28926 4.31207 4.36321 4.41142 4.47117 4.60822 4.65572 4.81727 4.83913 5.10537 5.20763 5.44900 5.48526 5.70432 9.77517 23.56382 23.76414 23.78968 23.83672 23.90037 23.92110 23.93527 23.95305 23.95351 23.96462 23.99686 24.00443 24.00992 24.02871 24.09953 24.17166 24.26773 25.82916 26.12780 26.59001 35.48843 35.54635 35.68301 49.99583 215.76610 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 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 0.351194 -0.284468 0.106341 -0.133475 -0.247855 0.619209 0.144717 -1.015800 0.305054 -0.124395 -0.565049 -0.610695 -0.607612 -0.260748 0.394087 0.019481 -0.158376 -1.148068 -0.134763 -0.707026 -0.495582 0.895988 0.177395 0.175270 0.198314 0.206121 0.210672 0.231345 0.160647 0.163962 0.162151 0.160455 0.167280 0.159961 0.288149 0.151600 0.184399 0.156688 0.178068 0.172530 0.178743 0.174089 -0.00000 5.0283 -5.2165 0.3171 7.2523 -144.7668 -149.6868 -135.8012 -7.4203 -1.3129 3.4749 -1.3485 -6.2685 7.6171 -7.4203 -1.3129 3.4749 148.7787 -87.2213 19.7842 -2.9012 16.4344 -3.8543 -6.0901 -5.7666 -17.6293 -7.3394 -8787.9687 -3098.8797 -802.4488 -40.8359 -51.1271 -87.2424 -66.4908 33.7194 24.1140 -1775.7656 -1487.7313 -584.1444 66.3042 44.8566 -14.3230 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 PAULAPLA 2021-08-28T00:00:00.000 0 Electronic spectrum triticonazole_Z CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.8524871 RMSD=1.923e-09 PG=C01 [X(C17H20Cl1N3O1)] 0 6.019639436 0.2223725775 0.024900936 0 -2.6633002583 -0.0128889289 1.6588467138 0 -2.2280021682 -1.7849571665 -0.6013685426 0 -1.333759685 -2.0320930015 -1.595972619 0 -1.2255105065 -3.6452145998 -0.0213616214 0 -3.1511201709 1.9065665185 0.1063697968 0 -2.4517705492 0.5202188548 0.3499440608 0 -2.396581054 2.4200602591 -1.139275057 0 -0.9871078657 0.8060872854 0.0175875162 0 -0.9331241968 1.9547041444 -0.9634874558 0 -3.0293262433 -0.568709167 -0.5887410234 0 -2.8731501885 2.8319128213 1.3062553451 0 -4.6642057025 1.815884414 -0.1079055766 0 0.0090324374 0.1059755324 0.5814224305 0 1.4604367273 0.1940766839 0.3983108432 0 -2.1432557081 -2.7523624873 0.3280535125 0 2.2668332597 -0.6667588744 1.1688031174 0 2.114189127 1.0613387161 -0.4979486449 0 -0.7617346059 -3.1574125998 -1.2046390704 0 3.6529085342 -0.6675671434 1.0652814391 0 3.5011961337 1.0733366121 -0.6127460524 0 4.2580622151 0.2093220036 0.1711749232 0 -2.479089821 3.5046874132 -1.2384364195 0 -2.8265707177 1.9824784212 -2.0444472607 0 -0.3076752619 2.7587119476 -0.5628227427 0 -0.4860224822 1.6538615351 -1.915691489 0 -3.0831598633 -0.2195604175 -1.6165484841 0 -4.0320358946 -0.8291364214 -0.2505831705 0 -3.2448220766 3.8368049822 1.0877213228 0 -3.3825833538 2.4773753986 2.2064538433 0 -1.8053518012 2.9141033593 1.5310140546 0 -4.9251469821 1.2608128347 -1.0122705291 0 -5.1539631322 1.3349704522 0.7447404609 0 -5.0865043107 2.820399019 -0.2096579807 0 -2.1460289298 0.4963285784 2.2952259957 0 -0.2908135209 -0.6664864413 1.2852534348 0 -2.753575192 -2.7626913144 1.2163759952 0 1.7952788497 -1.3542823386 1.8628958759 0 1.5512493113 1.7354970778 -1.1250786418 0 0.0079778485 -3.6392446442 -1.7881860452 0 4.2503281788 -1.3401585232 1.6682694007 0 3.9847745149 1.7469916472 -1.309495943 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C17H20ClN3O)] 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:6.0196,.2224,.0249;-2.6633,-.0129,1.6588;-2.228,-1.785,-.6014;-1.3338,-2.0321,-1.596;-1.2255,-3.6452,-.0214;-3.1511,1.9066,.1064;-2.4518,.5202,.3499;-2.3966,2.4201,-1.1393;-.9871,.8061,.0176;-.9331,1.9547,-.9635;-3.0293,-.5687,-.5887;-2.8731,2.8319,1.3063;-4.6642,1.8159,-.1079;.009,.106,.5814;1.4604,.1941,.3983;-2.1433,-2.7524,.3281;2.2668,-.6668,1.1688;2.1142,1.0613,-.4979;-.7617,-3.1574,-1.2046;3.6529,-.6676,1.0653;3.5012,1.0733,-.6127;4.2581,.2093,.1712;-2.4791,3.5047,-1.2384;-2.8266,1.9825,-2.0444;-.3077,2.7587,-.5628;-.486,1.6539,-1.9157;-3.0832,-.2196,-1.6165;-4.032,-.8291,-.2506;-3.2448,3.8368,1.0877;-3.3826,2.4774,2.2065;-1.8054,2.9141,1.531;-4.9251,1.2608,-1.0123;-5.154,1.335,.7447;-5.0865,2.8204,-.2097;-2.146,.4963,2.2952;-.2908,-.6665,1.2853;-2.7536,-2.7627,1.2164;1.7953,-1.3543,1.8629;1.5512,1.7355,-1.1251;.008,-3.6392,-1.7882;4.2503,-1.3402,1.6683;3.9848,1.747,-1.3095; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triticonazole_Z/octanol/CONF8 #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 triticonazole_Z CONF8 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 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 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 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1046 A 1046 1513 1178 84 84 1935.5404939226 42 42 42 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 -0.0514625202 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.838471 0.000000 8.511473 2.904872 0.000000 7.860173 4.054468 1.360141 0.000000 8.212951 4.252544 2.191336 2.256829 0.000000 9.324483 2.516438 3.870451 4.659808 5.877632 0.000000 8.482874 1.429047 2.503778 3.398652 4.358029 1.571744 0.000000 8.775985 3.717508 4.242633 4.599982 6.277635 1.544227 2.414584 0.000000 7.031023 2.484769 2.938781 3.283140 4.457852 2.429380 1.528862 2.435129 0.000000 7.233174 3.706962 3.974029 4.056488 5.686139 2.463010 2.467618 1.545692 1.511537 0.000000 9.104183 2.344048 1.456550 2.455800 3.611171 2.573908 1.549343 3.104222 2.535420 3.301835 0.000000 9.355922 2.874240 5.036937 5.869515 6.813990 1.540538 2.536931 2.525343 3.053161 3.112062 3.896105 0.000000 10.802845 3.235653 4.375460 5.302183 6.454124 1.530871 2.604466 2.563371 3.815296 3.830439 2.930925 2.498008 0.000000 6.037438 2.883805 3.158947 3.333988 3.994856 3.668020 2.506139 3.755365 1.341776 2.586929 3.325072 4.032753 5.023755 0.000000 4.574556 4.317058 4.303547 4.091519 4.704317 4.927911 3.926076 4.711238 2.551467 3.268553 4.659837 5.153884 6.355923 1.465560 0.000000 8.693320 3.089688 1.344203 2.208155 1.327227 4.771850 3.287164 5.382489 3.754415 5.028814 2.528631 5.716096 5.235850 3.587009 4.655431 0.000000 4.022763 4.997390 4.958570 4.740505 4.741746 6.091386 4.934032 6.050050 3.752693 4.653865 5.581029 6.219246 7.472135 2.457600 1.408890 4.950302 0.000000 4.028620 5.350714 5.192949 4.760602 5.790714 5.366851 4.675438 4.754416 3.154199 3.209509 5.396392 5.591390 6.831406 2.551361 1.408125 5.775157 2.405760 0.000000 7.676050 4.658705 2.097024 1.321627 1.361317 5.750808 4.335657 5.812504 4.153789 5.120670 3.496096 6.828959 6.416057 3.799184 4.328969 2.102811 4.583537 5.154436 0.000000 2.734191 6.377728 6.213807 5.814728 5.817744 7.337607 6.260164 7.140717 4.979867 5.658967 6.884608 7.409040 8.758898 3.756371 2.448308 6.203660 1.389936 2.792931 5.553462 0.000000 2.733732 6.658906 6.402631 5.829856 6.704940 6.742753 6.055619 6.072452 4.540222 4.534647 6.733841 6.885307 8.214623 3.815368 2.441318 6.883380 2.779479 1.391801 6.035077 2.422713 0.000000 1.767688 7.082923 6.829568 6.278154 6.705527 7.601370 6.719410 7.133647 5.281243 5.593052 7.368096 7.682485 9.070049 4.270040 2.806872 7.055002 2.393277 2.402051 6.198881 1.390889 1.390647 0.000000 9.197718 4.560869 5.333783 5.665294 7.360287 2.194110 3.380939 1.092271 3.329572 2.206367 4.161421 2.661459 2.984106 4.588451 5.399903 6.458897 6.761623 5.255139 6.879973 7.766352 6.485890 7.631229 0.000000 9.253951 4.209814 4.078521 4.306553 6.190896 2.176490 2.830510 1.093483 3.003249 2.180455 2.944274 3.457010 2.674855 4.296173 5.248226 5.339887 6.579225 5.258447 5.602437 7.660079 6.551102 7.631847 1.757133 0.000000 6.842028 4.262224 4.932958 5.007201 6.491986 3.042885 3.231275 2.193287 2.147382 1.094599 4.298812 3.174976 4.480539 2.906305 3.259962 5.876645 4.621739 2.958160 5.968134 5.484190 4.165391 5.280540 2.393319 3.023671 0.000000 6.938206 4.505099 4.072765 3.795674 5.675873 3.354898 3.206621 2.200027 2.169649 1.094120 3.628913 4.179369 4.555388 2.979364 3.357720 5.214942 4.741055 3.020294 4.871342 5.604104 4.234689 5.380339 2.802953 2.367009 1.755778 0.000000 9.260163 3.308657 2.052402 2.519146 4.210771 2.737422 2.193859 2.768895 2.848822 3.126750 1.086826 4.230647 2.986427 3.807716 4.987487 3.328661 6.048190 5.468492 3.766917 7.264127 6.784758 7.567922 3.791819 2.257855 4.205206 3.216259 0.000000 10.110279 2.487091 2.071517 3.246209 3.982389 2.896118 2.163014 3.744565 3.466621 4.226258 1.089770 4.143675 2.723257 4.230473 5.624525 2.757011 6.458853 6.435151 4.126253 7.798460 7.778184 8.365525 4.708452 3.546304 5.180831 4.638111 1.771386 0.000000 10.001198 3.935034 5.957446 6.730404 7.828685 2.167407 3.488981 2.772398 3.927812 3.618523 4.718635 1.093483 2.743774 4.976243 5.990344 6.723665 7.118076 6.239917 7.767865 8.238238 7.485794 8.384030 2.471368 3.663870 3.537430 4.625657 4.877839 4.917497 0.000000 9.911912 2.649275 5.233011 6.244312 6.863107 2.188550 2.853682 3.488465 3.650020 4.039995 4.149281 1.093424 2.726974 4.446046 5.651343 5.693372 6.548145 6.287564 7.089093 7.790448 7.570048 8.225928 3.706608 4.315580 4.147662 5.104931 4.688119 4.170352 1.765953 0.000000 8.410962 3.052818 5.177534 5.870716 6.765407 2.203596 2.746537 2.779222 2.720977 2.811364 4.256931 1.094288 3.473498 3.475528 4.398515 5.802597 5.434746 4.786672 6.740641 6.545065 6.011953 6.777167 2.910768 3.833371 2.579018 3.899823 4.621666 4.705747 1.766341 1.770483 0.000000 11.042755 3.724666 4.089027 4.907341 6.224011 2.194430 2.919195 2.784534 4.095795 4.052174 2.668457 3.471975 1.092735 5.312215 6.625960 5.063691 7.758685 7.060918 6.073856 9.034263 8.437892 9.318664 3.327059 2.447491 4.875115 4.547140 2.439175 2.397020 3.724137 3.770904 4.351412 0.000000 11.251908 2.975856 4.484106 5.604463 6.389201 2.178444 2.849830 3.511423 4.262763 4.595388 3.149008 2.785362 1.094598 5.309767 6.721007 5.093553 7.697725 7.378698 6.578241 9.037361 8.764873 9.496435 3.974369 3.689931 5.217592 5.382310 3.504351 2.633011 3.165696 2.565050 3.784849 1.773399 0.000000 11.408382 4.170222 5.434499 6.289009 7.533053 2.163487 3.542006 2.874047 4.573198 4.309090 3.982680 2.682734 1.094413 5.827383 7.080228 6.325150 8.254211 7.418045 7.444988 9.495721 8.772873 9.709978 2.885350 3.029169 4.792258 5.043391 3.903086 3.799038 2.471451 2.976341 3.715465 1.761401 1.766897 0.000000 8.479833 0.965324 3.687986 4.711064 4.833871 2.791070 1.969307 3.944530 2.574235 3.770572 3.198716 2.638508 3.722564 2.780969 4.086103 3.797864 4.700527 5.125477 5.245489 6.041117 6.378118 6.753247 4.652733 4.637299 4.082446 4.671973 4.085669 3.434388 3.718090 2.336984 2.558460 4.387193 3.486401 4.508009 0.000000 6.496182 2.489067 2.926264 3.354710 3.384335 4.023894 2.636818 4.454140 2.064044 3.512839 3.319769 4.348299 5.218200 1.087190 2.143388 2.949348 2.560296 3.456765 3.553315 3.949852 4.583527 4.764502 5.343805 4.953179 3.891999 3.958304 4.051839 4.047468 5.389325 4.504611 3.895491 5.519977 5.286606 6.114882 2.411225 0.000000 9.343421 2.786637 2.129879 3.234031 2.155417 4.815820 3.408708 5.704161 4.158567 5.506330 2.854478 5.596604 5.134938 4.032917 5.212447 1.077828 5.440560 6.423180 3.159834 6.742063 7.561942 7.686896 6.736578 5.758032 6.295544 5.870058 3.821204 2.743185 6.619005 5.369749 5.764037 5.086371 4.772330 6.216673 3.486293 3.234813 0.000000 4.869218 4.660461 4.737602 4.713182 4.233670 6.179432 4.882643 6.389866 3.976687 5.136343 5.468497 6.295102 7.460493 2.639167 2.157439 4.452238 1.084812 3.392715 4.381708 2.135077 3.864232 3.372252 7.176216 6.911063 5.217590 5.341441 6.098630 6.220946 7.276737 6.450573 5.594086 7.763339 7.534873 8.311581 4.375566 2.271237 4.805588 0.000000 4.855771 5.345047 5.191398 4.768622 6.154725 4.863950 4.435850 4.006768 2.934748 2.499255 5.155453 5.166123 6.298649 2.818851 2.169087 5.991815 3.397762 1.079205 5.412651 3.871610 2.122082 3.366945 4.403012 4.480128 2.195154 2.186826 5.053864 6.206058 5.684565 5.999350 4.439675 6.494749 6.972555 6.787841 5.186896 3.869421 6.651889 4.305146 0.000000 7.371529 5.671703 3.137917 2.102413 2.154808 6.657722 5.284231 6.551196 4.900203 5.732195 4.482418 7.729964 7.376386 4.431898 4.645940 3.145288 4.762550 5.310021 1.079419 5.500788 5.982696 6.059190 7.584425 6.301119 6.521886 5.317637 4.612898 5.155836 8.645396 8.053949 7.566480 6.996308 7.602905 8.376903 6.198142 4.286327 4.173957 4.663250 5.631096 0.000000 2.876217 7.039886 6.878798 6.505082 6.176807 8.231779 7.079344 8.136520 5.895919 6.682099 7.660457 8.263243 9.622075 4.610979 3.427852 6.683443 2.153413 3.875923 6.056136 1.082998 3.404290 2.154586 8.786725 8.654864 6.523336 6.651462 8.113311 8.517082 9.127720 8.551289 7.401949 9.906548 9.820892 10.392944 6.684246 4.606789 7.161178 2.462792 4.954541 5.935522 0.000000 2.871542 7.490336 7.181553 6.530724 7.608038 7.276753 6.759277 6.419010 5.231259 4.934429 7.421561 7.419592 8.732321 4.698407 3.420589 7.776793 3.862574 2.151237 6.825945 3.402910 1.083106 2.152092 6.698962 6.854928 4.472832 4.512668 7.342840 8.486871 7.898167 8.195933 6.554099 8.928125 9.375829 9.200541 7.221145 5.553220 8.492504 4.947309 2.440530 6.712347 4.297453 0.000000 C17H20ClN3O 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 0 297.6543999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;3;4;5;2;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-6.116,-.5133,-.1176;2.5099,.113,1.7042;2.0055,2.0139,-.4336;1.1141,2.2788,-1.4261;.8841,3.7658,.2559;3.1367,-1.6584,.0303;2.3517,-.3364,.357;2.4343,-2.1246,-1.2635;.9123,-.6831,-.0243;.943,-1.7597,-1.0849;2.8779,.849,-.4906;2.8955,-2.682,1.156;4.6449,-1.464,-.1464;-.1329,-.0849,.5673;-1.5733,-.2446,.349;1.848,2.9056,.5599;-2.442,.51,1.1619;-2.1594,-1.0822,-.6193;.4694,3.3377,-.968;-3.8238,.437,1.0307;-3.5412,-1.1673,-.7627;-4.361,-.4075,.0648;2.5833,-3.1926,-1.4373;2.8518,-1.5988,-2.1266;.3605,-2.6256,-.7548;.494,-1.4181,-2.0224;2.969,.5781,-1.5392;3.8577,1.1428,-.1147;3.3302,-3.6452,.8746;3.3683,-2.3637,2.0891;1.8311,-2.8426,1.3527;4.8865,-.8312,-1.0038;5.0912,-1.0175,.7478;5.1282,-2.4321,-.3102;2.014,-.47,2.2925;.1088,.6514,1.3298;2.4423,2.888,1.4589;-2.0237,1.1725,1.9122;-1.5471,-1.6755,-1.2809;-.3183,3.8142,-1.5315;-4.4701,1.0284,1.6674;-3.9723,-1.8164,-1.5149; 0.4245869 0.1480263 0.1224317 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= 1046 RedAO= T EigKep= 1.17D-06 NBF= 1046 NBsUse= 1041 1.00D-06 EigRej= 6.57D-07 NBFU= 1041 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= 1162 1162 1162 1162 1162 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1359.85809521685 -1359.91574227769 -0.057647060835 -1359.91569826807 0.000044009619 -1359.91602091760 -0.000322649536 -1359.91605242363 -0.000031506022 -1359.91605675188 -0.000004328258 -1359.91605709144 -0.000000339560 -1359.91605711932 -0.000000027873 -1359.91605712369 -0.000000004372 -1359.91605712433 -0.000000000636 -1359.91605712416 0.000000000163 -1359.91605712428 -0.000000000117 -1359.91605712 12 1.354491109118e+03 -7.056382291337e+03 2.406491071890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828350131 LenY= 2826961269 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. PT43232.800S 2021-08-28T05:28:45.000 -101.55535 -19.13236 -14.40056 -14.34069 -14.30980 -10.23888 -10.23730 -10.23553 -10.21801 -10.21601 -10.19243 -10.18532 -10.18500 -10.18306 -10.18142 -10.18135 -10.18073 -10.16954 -10.16815 -10.16068 -10.15291 -10.15216 -9.47004 -7.23372 -7.22538 -7.22502 -1.08122 -1.03548 -0.90710 -0.89294 -0.85811 -0.84476 -0.83896 -0.78921 -0.76023 -0.75046 -0.74672 -0.70990 -0.68275 -0.66116 -0.64022 -0.62934 -0.61813 -0.60256 -0.59171 -0.56446 -0.54988 -0.53073 -0.51134 -0.49419 -0.48643 -0.47769 -0.46902 -0.46060 -0.45329 -0.44215 -0.43948 -0.43379 -0.42803 -0.42102 -0.41507 -0.41315 -0.40344 -0.40012 -0.38849 -0.37929 -0.37561 -0.36469 -0.36115 -0.35531 -0.34751 -0.34393 -0.33896 -0.33259 -0.32312 -0.32074 -0.31787 -0.29715 -0.29067 -0.28870 -0.27756 -0.26946 -0.26853 -0.22262 -0.04810 -0.02564 -0.00749 0.00030 0.00650 0.00942 0.01526 0.01754 0.02221 0.02580 0.03223 0.03312 0.03674 0.03995 0.04726 0.05048 0.05377 0.05412 0.05984 0.06228 0.06424 0.06967 0.07059 0.07500 0.07528 0.08056 0.08269 0.08835 0.09263 0.09622 0.10086 0.10388 0.10779 0.11424 0.11569 0.11698 0.11997 0.12667 0.12715 0.12750 0.13336 0.13583 0.13941 0.14565 0.14585 0.14753 0.15119 0.15469 0.15710 0.15924 0.16377 0.16594 0.16896 0.17210 0.17613 0.17714 0.17882 0.18464 0.18535 0.18744 0.18843 0.19196 0.19515 0.19720 0.20148 0.20205 0.20290 0.20494 0.20968 0.21060 0.21405 0.21694 0.21853 0.22080 0.22459 0.22620 0.22851 0.23012 0.23183 0.23659 0.23752 0.24120 0.24444 0.24652 0.25157 0.25321 0.25601 0.25626 0.25894 0.26079 0.26451 0.26725 0.26987 0.27390 0.27536 0.27922 0.28272 0.28464 0.28752 0.29095 0.29545 0.30001 0.30167 0.30498 0.30543 0.30949 0.31273 0.31851 0.32257 0.32535 0.32639 0.33057 0.33353 0.33999 0.34019 0.34445 0.34844 0.34937 0.35656 0.35941 0.36104 0.36895 0.37488 0.37659 0.38052 0.38755 0.38918 0.39323 0.39913 0.40051 0.40468 0.40740 0.41182 0.41466 0.41933 0.42440 0.42540 0.42918 0.43152 0.43442 0.43745 0.44346 0.44521 0.44745 0.45171 0.45279 0.45937 0.46869 0.47216 0.47524 0.47729 0.47882 0.48336 0.48996 0.49411 0.50323 0.50609 0.50953 0.51431 0.51780 0.52170 0.53062 0.53292 0.53578 0.53737 0.54023 0.54546 0.54742 0.55033 0.55451 0.55740 0.56308 0.56412 0.56532 0.57159 0.57297 0.57769 0.58093 0.58225 0.58749 0.59081 0.59353 0.59716 0.59912 0.60205 0.60588 0.60659 0.61712 0.61941 0.62077 0.62332 0.62838 0.63168 0.63696 0.64103 0.64434 0.64556 0.64684 0.65153 0.65341 0.66380 0.66830 0.67222 0.67503 0.67703 0.68292 0.68775 0.69169 0.69296 0.69893 0.70235 0.70278 0.71178 0.71320 0.72043 0.72386 0.72785 0.73176 0.73752 0.73923 0.74260 0.74910 0.75650 0.75822 0.76744 0.76949 0.77215 0.77949 0.78253 0.79087 0.79459 0.80013 0.80311 0.80733 0.81251 0.81597 0.82322 0.82533 0.83247 0.83744 0.84269 0.84693 0.84957 0.85419 0.85650 0.86443 0.87053 0.87324 0.88075 0.88500 0.88939 0.89509 0.90359 0.90853 0.91175 0.92468 0.93095 0.93917 0.94782 0.94958 0.95541 0.96307 0.96946 0.97152 0.98089 0.98624 0.99018 0.99712 1.00321 1.00856 1.01479 1.01945 1.02486 1.02925 1.03865 1.04448 1.05309 1.05522 1.05900 1.06015 1.06782 1.07175 1.08034 1.08431 1.08841 1.09327 1.09527 1.09845 1.10052 1.11196 1.11556 1.12218 1.13007 1.13339 1.13781 1.13819 1.14108 1.15387 1.15651 1.15966 1.16226 1.16846 1.16975 1.17318 1.17626 1.18224 1.18516 1.19179 1.19534 1.20085 1.20484 1.21182 1.21619 1.22096 1.22519 1.23124 1.23244 1.23524 1.23823 1.24312 1.24785 1.25821 1.26399 1.26838 1.27034 1.27527 1.28233 1.28822 1.28875 1.29765 1.30267 1.30587 1.30933 1.31057 1.31679 1.32312 1.32703 1.33065 1.33482 1.33659 1.34596 1.35013 1.35358 1.36518 1.36797 1.37615 1.38188 1.38554 1.39502 1.40091 1.40245 1.41024 1.41433 1.41993 1.42122 1.42623 1.43043 1.43623 1.44100 1.44548 1.45522 1.45688 1.45864 1.46692 1.47094 1.47888 1.48564 1.49093 1.49405 1.49888 1.51039 1.51839 1.51997 1.52596 1.53347 1.53826 1.54288 1.54680 1.55328 1.55474 1.56011 1.56489 1.57218 1.57727 1.58291 1.59571 1.59958 1.60307 1.60803 1.61304 1.61949 1.62137 1.62979 1.64210 1.64434 1.65300 1.65882 1.66577 1.66977 1.67714 1.68744 1.70037 1.70157 1.70830 1.71044 1.72640 1.73336 1.73712 1.74629 1.75592 1.76124 1.77176 1.77436 1.78466 1.78701 1.79108 1.80479 1.81214 1.82771 1.83747 1.84724 1.85177 1.85797 1.87401 1.88124 1.89155 1.90212 1.90970 1.91509 1.91845 1.92979 1.93506 1.94162 1.94401 1.94773 1.96857 1.97369 1.98092 1.98963 1.99324 2.00481 2.01503 2.02041 2.02428 2.02828 2.04270 2.04511 2.06371 2.07076 2.07707 2.08385 2.08561 2.09997 2.10561 2.10782 2.11625 2.11877 2.13239 2.14111 2.14870 2.15810 2.16978 2.17317 2.18261 2.18415 2.19660 2.19817 2.21020 2.21215 2.22229 2.22924 2.24060 2.25162 2.25993 2.26988 2.27829 2.28581 2.31192 2.31919 2.32565 2.32802 2.33194 2.34148 2.36752 2.37197 2.37304 2.38868 2.39567 2.39965 2.40795 2.42474 2.42757 2.43585 2.44162 2.45393 2.47176 2.47817 2.49134 2.50444 2.51903 2.52087 2.52674 2.53972 2.55517 2.55693 2.58209 2.59173 2.60948 2.61978 2.62401 2.64498 2.64801 2.66592 2.67457 2.68410 2.70119 2.72148 2.72654 2.75018 2.75852 2.77040 2.78585 2.79725 2.79950 2.80375 2.82369 2.82512 2.83123 2.85050 2.85714 2.85929 2.86952 2.87390 2.87943 2.88479 2.89466 2.90016 2.90592 2.90915 2.91230 2.91666 2.92192 2.93308 2.94933 2.95227 2.96168 2.96521 2.96866 2.98298 2.99706 3.00085 3.00598 3.00992 3.01230 3.02376 3.02769 3.03588 3.04859 3.05137 3.06450 3.07081 3.09252 3.09664 3.10201 3.10686 3.12005 3.12584 3.13886 3.14383 3.15255 3.16143 3.16468 3.17646 3.18005 3.18902 3.19534 3.20050 3.20465 3.21232 3.22069 3.23067 3.23686 3.24467 3.25012 3.26079 3.26367 3.27155 3.27528 3.28887 3.29113 3.30172 3.30454 3.30775 3.31414 3.32192 3.32590 3.33502 3.34407 3.35279 3.37257 3.37629 3.38111 3.38916 3.39174 3.39929 3.40426 3.40722 3.41567 3.42052 3.43570 3.44747 3.45396 3.46510 3.47352 3.48297 3.49439 3.49910 3.50217 3.51384 3.52013 3.52739 3.53379 3.54151 3.56533 3.57000 3.57695 3.58350 3.59379 3.60398 3.60549 3.62451 3.63213 3.63654 3.65327 3.65986 3.67060 3.67610 3.68141 3.69388 3.70310 3.71004 3.71599 3.72759 3.74045 3.74981 3.75179 3.77065 3.78445 3.78839 3.80085 3.81805 3.82818 3.84633 3.85111 3.85376 3.87386 3.88040 3.88264 3.89638 3.90746 3.91540 3.92899 3.93853 3.95272 3.96883 3.97789 3.98444 3.99296 4.00089 4.01206 4.01611 4.03810 4.04337 4.05271 4.06552 4.06729 4.07982 4.08239 4.10059 4.10966 4.11274 4.13615 4.15737 4.16970 4.17963 4.18452 4.18600 4.20123 4.21235 4.21784 4.22799 4.23160 4.23827 4.25099 4.26318 4.27533 4.29166 4.29571 4.30163 4.31680 4.32340 4.33411 4.34710 4.35502 4.36542 4.37414 4.37673 4.38421 4.39584 4.40224 4.41648 4.42307 4.43332 4.43819 4.44274 4.45118 4.46653 4.47496 4.47944 4.48564 4.49933 4.51007 4.51474 4.51712 4.53201 4.53866 4.54467 4.55315 4.55333 4.56601 4.57546 4.58462 4.59096 4.60527 4.61091 4.61498 4.62305 4.64082 4.65082 4.66554 4.67387 4.67918 4.69531 4.70202 4.71112 4.71732 4.73595 4.74719 4.77719 4.79201 4.80789 4.83549 4.84084 4.84759 4.85945 4.87311 4.88183 4.89743 4.90382 4.91858 4.92709 4.93192 4.94451 4.96768 4.98407 4.98741 5.00336 5.01059 5.02413 5.06014 5.07934 5.11703 5.14161 5.15495 5.15811 5.16269 5.18374 5.21202 5.23414 5.25322 5.26650 5.26769 5.32438 5.37490 5.37850 5.41754 5.45616 5.46693 5.47303 5.48477 5.50189 5.52792 5.55073 5.55958 5.59989 5.64942 5.69238 5.71529 5.73790 5.74780 5.79699 5.81643 5.83826 5.84408 5.85974 5.87201 5.88013 5.89322 5.90425 5.91822 5.93601 5.93800 5.96969 5.97941 6.03154 6.07237 6.09078 6.17260 6.18549 6.24241 6.40018 6.45633 6.55672 6.59657 6.68877 7.08514 7.12016 7.14068 7.16344 7.18677 7.18863 7.19939 7.21507 7.23397 7.26273 7.27371 7.28228 7.29771 7.30322 7.30569 7.32369 7.35445 7.36167 7.37283 7.37940 7.38414 7.39126 7.39943 7.42119 7.42475 7.43591 7.43966 7.45157 7.45996 7.47624 7.52944 7.54016 7.55868 7.56285 7.56796 7.58635 7.60920 7.62569 7.63678 7.66612 7.70762 7.72373 7.74107 7.78126 7.80658 7.81499 7.82070 7.84491 7.85621 7.85833 7.86887 7.87952 7.90282 7.91210 7.95120 7.96171 7.97068 7.97754 8.00004 8.02249 8.03907 8.05900 8.08009 8.12282 8.12680 8.16178 8.20875 8.24313 8.24796 8.27969 8.30606 8.33658 8.35752 8.38526 8.42433 8.43184 8.47876 8.51588 8.62612 8.71922 8.76183 8.78426 8.85109 8.86385 9.28057 9.36913 10.02580 10.21054 10.45285 10.50811 10.54401 10.56467 10.58365 10.67725 10.71867 10.80067 10.91850 10.99981 11.09827 11.29064 11.49625 12.30360 14.51662 14.57495 14.58843 14.90335 15.15159 24.01738 24.36041 24.42060 24.44704 24.47573 24.49246 24.55828 24.57650 24.60042 24.93397 24.98994 25.00342 25.15513 25.32968 25.41098 25.72545 25.81528 26.03444 27.10384 28.09969 36.19540 36.23045 36.33292 50.35274 216.03575 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 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 -0.317458 -0.834350 -0.160369 -0.693957 -0.946735 -0.426820 0.548441 -0.387547 0.620617 -0.285605 0.134019 -0.549163 -0.321270 -0.249339 0.597995 0.473358 -0.419669 -0.467125 0.423886 -0.766386 -0.574796 1.102828 0.147699 0.156938 0.182518 0.180242 0.160951 0.197585 0.157410 0.157123 0.164345 0.169857 0.148839 0.153841 0.291328 0.148135 0.220518 0.158172 0.181837 0.198683 0.163918 0.159506 -0.00000 5.0559 -5.1202 0.3472 7.2041 -144.8243 -149.2798 -135.5233 -7.2335 -1.2356 3.3797 -1.6152 -6.0707 7.6858 -7.2335 -1.2356 3.3797 149.8707 -85.2007 19.7990 -3.1669 17.2290 -3.2557 -5.9341 -5.4591 -17.0950 -6.6794 -8793.0833 -3089.1963 -802.2402 -39.0771 -50.1168 -84.0227 -65.4451 33.8641 23.5847 -1773.2543 -1484.5900 -583.6897 64.8316 44.3317 -12.9605 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 PAULAPLA 2021-08-28T00:00:00.000 0 Single Point triticonazole_ZCONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1359.9160571 RMSD=3.833e-09 Dipole=-1.8699385,2.1153588,0.2487635 Quadrupole=-1.8700301,-3.4476297,5.3176598,-5.511732,0.2274872,-3.3243399 PG=C01 [X(C17H20Cl1N3O1)] 0 6.019639436 0.2223725775 0.024900936 0 -2.6633002583 -0.0128889289 1.6588467138 0 -2.2280021682 -1.7849571665 -0.6013685426 0 -1.333759685 -2.0320930015 -1.595972619 0 -1.2255105065 -3.6452145998 -0.0213616214 0 -3.1511201709 1.9065665185 0.1063697968 0 -2.4517705492 0.5202188548 0.3499440608 0 -2.396581054 2.4200602591 -1.139275057 0 -0.9871078657 0.8060872854 0.0175875162 0 -0.9331241968 1.9547041444 -0.9634874558 0 -3.0293262433 -0.568709167 -0.5887410234 0 -2.8731501885 2.8319128213 1.3062553451 0 -4.6642057025 1.815884414 -0.1079055766 0 0.0090324374 0.1059755324 0.5814224305 0 1.4604367273 0.1940766839 0.3983108432 0 -2.1432557081 -2.7523624873 0.3280535125 0 2.2668332597 -0.6667588744 1.1688031174 0 2.114189127 1.0613387161 -0.4979486449 0 -0.7617346059 -3.1574125998 -1.2046390704 0 3.6529085342 -0.6675671434 1.0652814391 0 3.5011961337 1.0733366121 -0.6127460524 0 4.2580622151 0.2093220036 0.1711749232 0 -2.479089821 3.5046874132 -1.2384364195 0 -2.8265707177 1.9824784212 -2.0444472607 0 -0.3076752619 2.7587119476 -0.5628227427 0 -0.4860224822 1.6538615351 -1.915691489 0 -3.0831598633 -0.2195604175 -1.6165484841 0 -4.0320358946 -0.8291364214 -0.2505831705 0 -3.2448220766 3.8368049822 1.0877213228 0 -3.3825833538 2.4773753986 2.2064538433 0 -1.8053518012 2.9141033593 1.5310140546 0 -4.9251469821 1.2608128347 -1.0122705291 0 -5.1539631322 1.3349704522 0.7447404609 0 -5.0865043107 2.820399019 -0.2096579807 0 -2.1460289298 0.4963285784 2.2952259957 0 -0.2908135209 -0.6664864413 1.2852534348 0 -2.753575192 -2.7626913144 1.2163759952 0 1.7952788497 -1.3542823386 1.8628958759 0 1.5512493113 1.7354970778 -1.1250786418 0 0.0079778485 -3.6392446442 -1.7881860452 0 4.2503281788 -1.3401585232 1.6682694007 0 3.9847745149 1.7469916472 -1.309495943