Gaussian 16 GINC-BELVIS28 APULGAR Optimization enoxystrobin CONF35 octanol EM64L-G16RevC.01 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 377.6926999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2829,2.1889,2.1792;-2.0523,.392,-2.017;-4.2773,-1.9714,-1.6209;-.7488,-1.366,1.3438;-2.4543,-3.2283,-1.8926;-.9951,.8481,-1.2935;-3.6232,.6767,-.1416;-3.3224,-.5326,.5;-3.2418,.9998,-1.5639;-4.3578,1.6419,.5433;-3.7654,-.7244,1.81;-2.5404,-1.6217,-.1324;-4.802,1.4336,1.8388;-4.5004,.2411,2.4787;-3.0488,-2.3564,-1.2927;-1.3315,-1.9871,.3298;3.6428,.84,-.1384;.1129,.2687,-1.5671;2.5024,.3745,-.9237;1.2297,.7633,-.772;3.5166,1.6476,.9965;4.9281,.4562,-.5272;.3236,-.8052,-2.5851;4.6273,2.0625,1.7077;6.0513,.8659,.173;5.8912,1.6697,1.2892;-4.8804,-2.5919,-2.7523;.5051,-1.8873,1.7682;-4.0139,.6521,-2.2539;-3.1766,2.0866,-1.6821;-4.5804,2.5819,.0507;-3.5406,-1.6599,2.3077;-5.3717,2.2015,2.3461;-4.8344,.0614,3.4925;-.7867,-2.8102,-.127;2.7489,-.345,-1.6979;.9591,1.5033,-.0265;2.5409,1.9579,1.3468;5.0563,-.1744,-1.3988;.8607,-.4049,-3.4477;.934,-1.6095,-2.1758;-.6034,-1.2391,-2.947;4.5062,2.6844,2.5845;7.0363,.5579,-.1509;-4.2968,-2.4319,-3.6596;-5.8529,-2.1204,-2.8683;-5.02,-3.6625,-2.598;.3921,-2.8845,2.1963;.8847,-1.2151,2.5331;1.2222,-1.9275,.9474; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605261/Gau-24845.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605261/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octanol/C #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 enoxystrobin CONF35 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7316 1.3599 1.4105 1.3285 1.4243 1.3242 1.4227 1.2139 1.2799 1.4016 1.5076 1.3929 1.3961 1.4824 1.0923 1.0951 1.3854 1.0843 1.3855 1.0832 1.4645 1.3449 1.3865 1.0824 1.0824 1.0876 1.4608 1.3986 1.3967 1.4573 1.4947 1.3394 1.0852 1.0847 1.3826 1.0821 1.3856 1.0834 1.0921 1.0895 1.0856 1.3881 1.0818 1.3848 1.0817 1.0906 1.087 1.0906 1.091 1.0867 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.8853 117.484 116.3841 114.045 124.2276 119.0763 116.6638 118.6834 123.4893 117.823 115.0899 104.8317 110.0508 110.4154 109.2396 106.8494 121.6448 119.0517 119.302 121.6989 118.9423 119.3513 121.569 121.8144 116.6165 119.4208 120.0194 120.5576 119.4716 120.0046 120.5239 122.6112 111.7965 125.5853 122.0901 117.1377 120.7707 123.3555 118.7614 117.8815 113.1481 126.3589 120.4923 126.0418 114.6738 119.2817 124.5979 114.5431 120.8559 121.2116 120.6368 118.1493 121.6037 119.5262 118.8697 110.1165 110.7028 113.1961 106.966 107.6406 107.9736 119.4371 119.9663 120.5961 119.0319 120.1759 120.7921 119.4715 119.6964 120.8318 111.7364 105.9414 111.6862 109.0415 109.2817 109.048 111.1393 106.9278 111.6204 108.9882 109.2458 108.8386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 174.732 -63.68 174.8247 60.2524 -2.0886 178.8232 -59.5491 -178.1791 63.2102 177.5275 -2.9163 -66.431 174.7315 55.8042 -179.4501 0.8549 -178.1884 2.5745 -0.3286 -179.5657 -30.6365 87.7793 -154.9959 151.4565 -90.1276 27.0971 -0.2697 179.2929 177.7502 -2.6872 0.6242 179.619 179.9048 -1.1004 -65.63 114.4964 115.1267 -64.7468 0.5861 -179.9501 -178.9754 0.4884 -0.3138 179.6869 -179.3046 0.6961 -3.4705 177.4738 176.4093 -2.6463 -2.4744 177.9852 177.6461 -1.8943 -0.2916 179.7076 -179.7524 0.2468 8.0303 -172.5636 -172.4459 6.9602 179.9686 0.5198 0.4408 -179.0079 179.8649 0.0705 -0.5851 179.6205 -175.9378 3.422 3.7772 -176.863 107.2873 -134.6369 -13.2482 -72.3872 45.6886 167.0772 -179.4401 1.2383 1.1785 -178.1431 -0.0552 -179.8043 179.4069 -0.3422 0.3374 -179.7655 -179.8668 0.0302 179.9932 -0.2076 -0.2593 179.5399 179.8678 0.0691 -0.0286 -179.8273 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2682.3074802277 50 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= 756 RedAO= T EigKep= 1.31D-06 NBF= 756 NBsUse= 750 1.00D-06 EigRej= 9.85D-07 NBFU= 750 Berny optimization. local minimum Step number 28 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00195 0.00441 0.00809 0.01054 0.01248 0.01342 0.01466 0.01532 0.01588 0.01723 0.01787 0.01875 0.02096 0.02135 0.02139 0.02200 0.02215 0.02216 0.02223 0.02232 0.02254 0.02266 0.02269 0.02274 0.02277 0.02279 0.02286 0.02291 0.02447 0.02631 0.02809 0.03021 0.03429 0.03633 0.04210 0.05387 0.06351 0.06755 0.07185 0.07503 0.08014 0.09670 0.10211 0.10260 0.10715 0.10733 0.12276 0.14969 0.15458 0.15754 0.15928 0.15953 0.15993 0.15996 0.15999 0.16000 0.16000 0.16001 0.16003 0.16003 0.16008 0.16014 0.16029 0.16061 0.16079 0.16131 0.16183 0.16331 0.21486 0.21992 0.22000 0.22064 0.22352 0.22616 0.22946 0.23448 0.24439 0.24526 0.24716 0.24923 0.24980 0.25000 0.25025 0.25280 0.25341 0.25756 0.26883 0.27409 0.28660 0.30701 0.32411 0.32814 0.33123 0.34357 0.34590 0.34673 0.34725 0.34739 0.34776 0.34829 0.35012 0.35082 0.35152 0.35188 0.35278 0.35425 0.35476 0.35509 0.35580 0.35607 0.35645 0.35706 0.35732 0.35771 0.35789 0.36021 0.36946 0.37230 0.37902 0.40654 0.41651 0.42658 0.42787 0.43055 0.43256 0.43857 0.46119 0.46621 0.47156 0.47476 0.47919 0.48034 0.48241 0.49540 0.52162 0.56072 0.57911 0.59252 0.60130 0.62265 0.79455 0.92084 0.99547 -3.27342874e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.33745 2.64108 2.70789 2.54734 2.72596 2.52585 2.72745 2.31284 2.44235 2.66391 2.86384 2.64412 2.65047 2.81610 2.06476 2.06792 2.63089 2.05171 2.62932 2.04915 2.77702 2.55328 2.63286 2.04956 2.04949 2.05289 2.76778 2.65932 2.65560 2.75692 2.83924 2.54391 2.05251 2.05133 2.62424 2.04724 2.63004 2.05037 2.06858 2.06431 2.05275 2.63385 2.04659 2.62659 2.04633 2.06295 2.05700 2.06254 2.06605 2.05700 2.06381 1.91561 2.03598 2.02560 1.97542 2.16683 2.07688 2.03899 2.07227 2.15646 2.05418 2.01191 1.80556 1.90646 1.92628 1.91487 1.89339 2.12325 2.07570 2.08420 2.12391 2.06963 2.08961 2.12687 2.12967 2.02657 2.08488 2.09468 2.10355 2.08503 2.09424 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-0.00010 -0.00010 -0.00010 0.00056 0.00055 0.00055 0.00056 0.00055 0.00055 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 3.33746 2.64107 2.70791 2.54735 2.72597 2.52587 2.72743 2.31282 2.44235 2.66392 2.86383 2.64412 2.65047 2.81610 2.06476 2.06792 2.63089 2.05170 2.62932 2.04915 2.77701 2.55328 2.63286 2.04956 2.04949 2.05289 2.76778 2.65931 2.65560 2.75691 2.83925 2.54390 2.05252 2.05133 2.62424 2.04724 2.63004 2.05036 2.06858 2.06431 2.05274 2.63385 2.04658 2.62659 2.04633 2.06295 2.05700 2.06253 2.06605 2.05700 2.06381 1.91560 2.03597 2.02560 1.97543 2.16684 2.07688 2.03899 2.07227 2.15648 2.05416 2.01195 1.80554 1.90644 1.92627 1.91488 1.89339 2.12325 2.07570 2.08420 2.12391 2.06964 2.08960 2.12688 2.12965 2.02658 2.08488 2.09468 2.10356 2.08502 2.09424 2.10392 2.13037 1.95290 2.19992 2.13842 2.03932 2.10532 2.15271 2.07297 2.05745 1.98146 2.18918 2.11235 2.20407 1.99989 2.07922 2.17498 2.00046 2.10727 2.11576 2.09964 2.06777 2.12249 2.08407 2.07663 1.91419 1.92527 1.95233 1.87435 1.89967 1.89615 2.07992 2.10234 2.10091 2.07310 2.10504 2.10505 2.08146 2.08408 2.11763 1.92682 1.83876 1.93040 1.92608 1.91628 1.92443 1.92187 1.85062 1.92999 1.91941 1.92756 1.91297 2.97134 -1.07156 3.10720 1.09340 -0.05605 3.08886 -1.03992 -3.11933 1.08454 -3.13827 -0.01401 -1.17249 3.03496 0.96258 -3.10094 0.01940 -3.11624 0.05135 -0.00922 -3.12482 -0.56550 1.47169 -2.72602 2.60997 -1.63602 0.44945 -0.00594 3.12646 3.10359 -0.04719 0.01670 -3.13377 3.13382 -0.01664 -1.08057 2.04787 2.08677 -1.06798 0.01403 -3.14021 -3.11833 0.01062 -0.00877 3.13537 -3.14139 0.00275 -0.08726 3.05780 3.06675 -0.07137 -0.04459 3.11498 3.08455 -0.03906 -0.00662 3.13241 -3.13550 0.00353 0.10866 -3.02891 -3.04445 0.10117 3.13801 0.00441 0.00783 -3.12577 -3.13916 0.00541 -0.00845 3.13613 3.12080 0.01206 -0.00059 -3.10932 2.00772 -2.21444 -0.10179 -1.15661 0.90441 3.01706 -3.08639 0.02045 0.05101 -3.12533 -0.00282 -3.13967 3.13091 -0.00593 0.00399 -3.13855 -3.14057 0.00008 -3.13888 -0.00190 -0.00204 3.13495 3.13831 0.00133 -0.00234 -3.13932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001551 0.000253 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.471298e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7661 1.3976 1.433 1.348 1.4425 1.3366 1.4433 1.2239 1.2924 1.4097 1.5155 1.3992 1.4026 1.4902 1.0926 1.0943 1.3922 1.0857 1.3914 1.0844 1.4695 1.3511 1.3933 1.0846 1.0845 1.0863 1.4646 1.4072 1.4053 1.4589 1.5025 1.3462 1.0861 1.0855 1.3887 1.0834 1.3918 1.085 1.0946 1.0924 1.0863 1.3938 1.083 1.3899 1.0829 1.0917 1.0885 1.0914 1.0933 1.0885 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.7564 116.6531 116.0584 113.1834 124.1499 118.9967 116.8257 118.7322 123.5562 117.6956 115.274 103.451 109.2319 110.3679 109.7139 108.4831 121.6531 118.9287 119.4161 121.6911 118.5812 119.7258 121.8608 122.0214 116.1139 119.4549 120.0164 120.5247 119.4632 119.9911 120.5455 122.0605 111.8939 126.0453 122.5236 116.8447 120.6243 123.3414 118.7724 117.883 113.5297 125.4286 121.0305 126.2837 114.5851 119.1309 124.6182 114.6176 120.7373 121.224 120.3003 118.4742 121.6095 119.4085 118.9819 109.6754 110.3104 111.8597 107.3923 108.8429 108.6415 119.1709 120.4554 120.3732 118.7799 120.6096 120.6104 119.2591 119.4094 121.331 110.3994 105.3532 110.6033 110.3564 109.7941 110.2618 110.1134 106.0331 110.5804 109.9751 110.4412 109.6053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 170.2435 -61.3978 178.027 62.6437 -3.2086 176.9789 -59.5791 -178.7211 62.1426 -179.7992 -0.7865 -67.2177 173.851 55.112 -177.6715 1.1109 -178.5557 2.9334 -0.532 -179.0429 -32.3951 84.3281 -156.1831 149.5419 -93.7349 25.7539 -0.3387 179.1339 177.8286 -2.6988 0.9597 -179.5494 179.5581 -0.951 -61.9099 117.3396 119.5649 -61.1856 0.805 -179.921 -178.6651 0.609 -0.5022 179.6434 -179.9874 0.1583 -5.0033 175.1932 175.7054 -4.0981 -2.5519 178.4718 176.7382 -2.2381 -0.3815 179.472 -179.6518 0.2017 6.2284 -173.5401 -174.4309 5.8006 179.7957 0.2539 0.4495 -179.0923 -179.8617 0.3092 -0.4848 179.6861 178.8145 0.6966 -0.0277 -178.1456 115.0017 -126.9098 -5.8636 -66.3011 51.7874 172.8335 -176.8374 1.1719 2.9216 -179.0691 -0.1621 -179.8898 179.3879 -0.3398 0.2291 -179.8251 -179.941 0.0047 -179.845 -0.109 -0.1171 179.6189 179.8119 0.0763 -0.1339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0573165746 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2829,2.1889,2.1792;-2.0523,.392,-2.017;-4.2773,-1.9714,-1.6209;-.7488,-1.366,1.3438;-2.4543,-3.2283,-1.8926;-.9951,.8481,-1.2935;-3.6232,.6767,-.1416;-3.3224,-.5326,.5;-3.2418,.9998,-1.564;-4.3578,1.6419,.5432;-3.7654,-.7244,1.81;-2.5404,-1.6217,-.1324;-4.802,1.4336,1.8388;-4.5004,.2411,2.4787;-3.0488,-2.3564,-1.2927;-1.3315,-1.9871,.3298;3.6428,.84,-.1383;.113,.2687,-1.5671;2.5024,.3745,-.9237;1.2297,.7633,-.772;3.5166,1.6476,.9965;4.9281,.4562,-.5273;.3236,-.8052,-2.5851;4.6273,2.0625,1.7077;6.0513,.8659,.173;5.8912,1.6697,1.2892;-4.8804,-2.5919,-2.7523;.5051,-1.8873,1.7682;-4.0139,.6521,-2.2539;-3.1766,2.0866,-1.6821;-4.5804,2.5818,.0507;-3.5406,-1.6599,2.3077;-5.3717,2.2015,2.3461;-4.8344,.0614,3.4925;-.7867,-2.8102,-.127;2.7489,-.345,-1.6979;.9591,1.5033,-.0265;2.5409,1.9579,1.3468;5.0563,-.1744,-1.3988;.8607,-.4049,-3.4477;.934,-1.6095,-2.1758;-.6034,-1.2391,-2.9471;4.5062,2.6844,2.5845;7.0364,.5579,-.1509;-4.2968,-2.4319,-3.6596;-5.8529,-2.1204,-2.8683;-5.02,-3.6625,-2.598;.3921,-2.8844,2.1963;.8847,-1.2151,2.5331;1.2222,-1.9275,.9474; 0.000000 10.391554 0.000000 12.860274 3.269991 0.000000 8.822943 4.010622 4.648212 0.000000 11.863378 3.644656 2.230833 4.105039 0.000000 9.076461 1.359942 4.339331 3.452300 4.370998 0.000000 11.252392 2.462911 3.103018 3.826388 4.436373 2.874595 0.000000 11.076906 2.967040 2.735043 2.833664 3.707444 3.246416 1.401627 0.000000 11.233611 1.410494 3.147035 4.501901 4.313370 2.268002 1.507640 2.571915 0.000000 11.767797 3.665028 4.212649 4.765830 5.768510 3.912985 1.392935 2.408825 2.469424 0.000000 11.431934 4.339024 3.686206 3.119082 4.658079 4.447378 2.406683 1.396113 3.825019 2.748669 0.000000 10.787130 2.800861 2.313977 2.335478 2.384745 3.136250 2.540669 1.482396 3.068129 3.796092 2.465474 0.000000 12.113241 4.849016 4.882518 4.950810 6.416228 4.964521 2.425776 2.801304 3.768451 1.385369 2.394192 4.281902 0.000000 11.946993 5.121271 4.663872 4.236167 5.944027 5.185094 2.797359 2.429302 4.301496 2.393463 1.385495 3.758889 1.386488 0.000000 11.809292 3.011886 1.328522 3.636246 1.213853 3.806201 3.294691 2.572014 3.372737 4.590331 3.578247 1.464474 5.219596 4.803939 0.000000 9.750274 3.418697 3.533121 1.324205 2.782156 3.284343 3.545443 2.471477 4.019624 4.730113 3.115969 1.344886 5.101209 4.429974 2.391273 0.000000 4.521200 6.013704 8.533987 5.133186 7.536782 4.779544 7.267828 7.127737 7.032422 8.069490 7.818231 6.655217 8.693411 8.574349 7.505155 5.740674 0.000000 8.314443 2.214987 4.929006 3.447952 4.350418 1.279944 4.019612 4.088558 3.433462 5.130935 5.237612 3.559817 6.092071 6.136135 4.118697 3.282307 3.850618 0.000000 5.981093 4.684176 7.207860 4.329171 6.203873 3.548729 6.182747 6.064471 5.813489 7.128864 6.925780 5.480976 7.880822 7.786784 6.197612 4.674133 1.460798 2.476818 0.000000 6.883590 3.529809 6.206906 3.595199 5.546230 2.286602 4.894422 4.900861 4.547178 5.807014 5.816447 4.506773 6.606541 6.608623 5.320682 3.916471 2.496106 1.457316 1.339446 0.000000 3.984576 6.455319 8.982902 5.234190 8.232472 5.122334 7.294857 7.195224 7.256109 7.887421 7.701703 6.974987 8.363858 8.273343 8.023589 6.095916 1.398588 4.478614 2.517271 3.023191 0.000000 3.984001 7.137966 9.582718 6.248949 8.363038 5.985394 8.562868 8.372784 8.253331 9.422309 9.079328 7.762272 10.061228 9.898464 8.492864 6.774032 1.396651 4.929733 2.459254 3.719253 2.394498 0.000000 8.949582 2.720498 4.843328 4.111106 3.750737 2.478039 4.872797 4.783878 4.124659 6.139252 6.003632 3.858129 7.131251 7.071640 3.930658 3.554320 4.439593 1.494683 2.983110 2.562890 5.388800 5.198781 0.000000 2.700112 7.828265 10.326801 6.386676 9.544830 6.487882 8.568023 8.449239 8.588075 9.069963 8.843901 8.266506 9.451118 9.339542 9.351583 7.335198 2.423150 5.858400 3.780052 4.402347 1.382588 2.768686 6.721100 0.000000 2.700367 8.407745 10.860377 7.252183 9.663083 7.197387 9.681481 9.483052 9.454963 10.444534 10.078525 8.949821 10.995030 10.818758 9.764445 7.916461 2.428707 6.216802 3.746863 4.914455 2.777381 1.385564 6.573145 2.411393 0.000000 1.731626 8.698491 11.185892 7.301291 10.186385 7.400402 9.672504 9.505927 9.591685 10.276128 9.962597 9.162246 10.709892 10.556604 10.139058 8.152338 2.789582 6.596151 4.249534 5.176882 2.392670 2.387392 7.220343 1.388119 1.384770 0.000000 13.968565 4.176343 1.424323 5.945605 2.651345 5.390490 4.368043 4.152778 4.122819 5.390628 5.054188 3.644205 6.106436 5.960958 2.353765 4.739120 9.552715 5.875469 8.163848 7.246477 10.125997 10.509429 5.504704 11.486946 11.832800 12.268721 0.000000 7.919778 5.105267 5.862100 1.422739 4.894725 4.371143 5.221533 4.253588 5.786002 6.132166 4.426199 3.599759 6.260822 5.485433 4.713803 2.334985 4.573620 3.990780 4.043680 3.742140 4.707473 5.506749 4.489471 5.709337 6.394137 6.472387 7.066436 0.000000 12.232374 1.992805 2.711598 5.260840 4.197610 3.173938 2.148222 3.076598 1.092262 2.986961 4.297841 3.441138 4.240511 4.775220 3.302461 4.564623 7.945746 4.201095 6.656441 5.450027 8.262191 9.109262 4.587704 9.610031 10.355826 10.568782 3.394501 6.560983 0.000000 11.149987 2.061026 4.205044 5.193335 5.367853 2.538504 2.135470 3.412148 1.095077 2.558305 4.521392 4.069059 3.932553 4.740288 4.461868 4.903802 7.102226 3.760204 5.979804 4.689849 7.222669 8.347390 4.629193 8.508384 9.491390 9.551338 5.092745 6.422718 1.756597 0.000000 12.059107 3.932150 4.859874 5.651408 6.484922 4.203193 2.140716 3.388818 2.627097 1.084252 3.832850 4.675930 2.136618 3.373542 5.342006 5.613244 8.407729 5.476746 7.482491 6.143309 8.205376 9.760310 6.516772 9.369967 10.769947 10.583927 5.891877 6.984619 3.058738 2.284347 0.000000 11.488201 5.012835 4.009185 2.968077 4.613294 5.073307 3.386098 2.141541 4.706715 3.831864 1.083224 2.637413 3.373482 2.136409 3.700001 2.983165 7.989613 5.664099 7.148362 6.173530 7.903394 9.177941 6.293043 8.996158 10.146014 10.054012 5.316637 4.087861 5.135857 5.485158 4.916062 0.000000 12.655684 5.773154 5.860759 5.924748 7.480691 5.850879 3.401598 3.883690 4.611836 2.142753 3.380642 5.364308 1.082443 2.149432 6.277882 6.159003 9.449166 7.009253 8.719583 7.441021 9.007211 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8749,.9309,.24;-2.2705,-.8888,-1.7011;-4.7422,-1.122,.3556;-.6247,.6318,1.7588;-3.2744,-2.5075,1.3518;-.9855,-.342,-1.647;-3.3086,1.2614,-.9918;-3.0981,1.0958,.3922;-3.2217,.1386,-2.0059;-3.6597,2.5256,-1.478;-3.2373,2.2095,1.2334;-2.7016,-.1982,1.016;-3.8122,3.6184,-.629;-3.5951,3.4595,.738;-3.5582,-1.3899,.9417;-1.5286,-.3488,1.6695;3.649,-.6655,-.4081;-.1022,-1.1631,-1.1824;2.3108,-1.2308,-.5952;1.2317,-.5826,-1.0721;3.9459,.6973,-.5948;4.6932,-1.517,-.0089;-.3687,-2.5784,-.7543;5.2308,1.1872,-.401;5.9864,-1.0422,.1889;6.2409,.3096,-.0111;-5.6384,-2.2367,.1683;.5819,.3175,2.4858;-4.1705,-.4008,-2.0582;-3.0022,.5511,-2.9954;-3.8077,2.6552,-2.5457;-3.0675,2.0809,2.2966;-4.0862,4.5863,-1.0344;-3.7006,4.3007,1.4144;-1.2733,-1.2954,2.1372;2.2167,-2.274,-.3077;1.2999,.4557,-1.3813;3.1673,1.3912,-.888;4.4907,-2.5714,.1473;.167,-3.2697,-1.4127;-.0008,-2.7432,.261;-1.4281,-2.8168,-.7827;5.445,2.2388,-.5465;6.7796,-1.7133,.4939;-5.17,-3.001,-.4548;-6.5121,-1.8232,-.3323;-5.9224,-2.6671,1.1303;.3548,.1688,3.5449;1.239,1.1767,2.3635;1.0602,-.5717,2.0697; 0.3223442 0.0702219 0.0655770 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= 757 756 756 756 757 MxSgAt= 50 MxSgA2= 50. 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= 756 RedAO= T EigKep= 1.05D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.78D-07 NBFU= 751 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= 760 757 759 759 760 MxSgAt= 50 MxSgA2= 50. 1 -5.21383012e-02 -1.78673516e-01 2.41631224e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012239158 0.004436768 0.007711421 -0.006555065 -0.010191582 -0.015966903 -0.011012247 0.007984994 0.001122613 -0.001148268 0.007237626 0.006257332 0.008178711 -0.012486644 -0.010261477 0.003156289 0.011740478 0.011462217 -0.000503617 0.001324575 -0.001187547 -0.000131543 -0.000907689 -0.000288463 -0.011642250 0.006423253 0.000117022 -0.001254609 0.004193288 -0.001716153 0.000291484 -0.003840595 0.003194936 -0.001219732 -0.000134236 -0.000952457 -0.002695575 0.003586822 0.002097476 -0.001320594 -0.001227946 0.004475528 0.005331303 0.004851409 0.010739525 -0.001036632 -0.006909234 -0.005996541 -0.003979087 -0.001920613 -0.002586611 0.013295649 -0.002911839 0.000555246 0.004054306 -0.001878785 -0.000880699 -0.003852994 0.001850213 -0.000025751 -0.003967475 0.002471671 0.003087122 0.002534184 -0.002956510 -0.003632920 -0.001432945 -0.004259890 -0.003813411 -0.002203105 0.002918514 0.003832823 0.004009629 -0.002257400 -0.002638743 -0.005593921 -0.002094725 -0.003758686 -0.006890940 -0.003812619 -0.009314507 0.010586214 -0.003126843 0.003973921 0.000215225 -0.002568656 -0.000511116 0.001857162 0.000189492 -0.000223095 -0.000020527 0.000989211 -0.000649440 0.001054528 -0.000936564 -0.000027514 -0.000807147 0.001109341 0.000792867 -0.000457163 -0.000313084 0.001442423 -0.000037688 0.000512311 0.000107484 0.000197088 -0.000340133 -0.000304312 -0.000183327 0.000158904 0.000477590 -0.001095168 -0.000023952 -0.000126328 -0.000074301 -0.000633109 -0.000929586 0.001368139 0.001624133 -0.001205859 0.000959867 -0.000958528 0.001259055 -0.002768528 0.000875721 0.001114986 0.000642967 0.000639732 0.000951509 0.001212726 0.000058226 0.000226279 0.002638356 0.000612112 0.000337942 -0.001241325 0.001375802 0.000905317 0.001527942 -0.001151224 0.001687744 -0.001987064 -0.002011384 0.000650542 -0.000362676 0.001879752 0.000962888 0.000124587 0.000809436 -0.002545688 0.015966903 0.004372768 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.78775542401 -1667.78782614686 -0.000070722855 -1667.78782569293 0.000000453930 -1667.78782718409 -0.000001491161 -1667.78782720280 -0.000000018701 -1667.78782721702 -0.000000014227 -1667.78782721797 -0.000000000947 -1667.78782721789 0.000000000077 -1667.78782721812 -0.000000000231 -1667.78782721816 -0.000000000041 -1667.78782722 10 1.661620323848e+03 -9.270241366456e+03 3.260654326265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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) PT413018.800S Sun May 1 09:15:17 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.355879 0.201301 -0.068734 0.006897 -0.367095 -0.392217 0.318232 -0.026042 -0.426184 -0.051970 0.019875 0.098261 -0.135586 -0.444575 -0.117668 -0.498192 0.948495 0.035220 0.107145 -0.586624 -0.961049 -0.132915 -0.822950 -0.630058 -0.516793 0.767716 -0.228134 -0.249390 0.214038 0.173227 0.148635 0.145367 0.155069 0.155816 0.182059 0.162365 0.158132 0.166019 0.159238 0.193604 0.181724 0.192182 0.175243 0.176089 0.179545 0.176577 0.176219 0.174130 0.179396 0.172481 -0.00000 -101.55951 -19.17256 -19.16969 -19.16878 -19.10931 -14.36103 -10.30537 -10.24554 -10.24296 -10.22254 -10.22128 -10.22049 -10.21663 -10.19673 -10.19089 -10.19028 -10.18991 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3.01919 3.03038 3.03438 3.05158 3.05720 3.06496 3.07910 3.08838 3.09354 3.11269 3.11666 3.13110 3.13536 3.14031 3.16104 3.19332 3.19407 3.20628 3.22317 3.22817 3.23474 3.24577 3.25513 3.25941 3.29504 3.32958 3.34603 3.36035 3.37435 3.37631 3.40918 3.42946 3.44009 3.44685 3.46519 3.50098 3.55368 3.56037 3.58419 3.59393 3.60490 3.60723 3.62043 3.66232 3.67430 3.77034 3.79622 3.79842 3.80279 3.81821 3.82742 3.85161 3.85690 3.86477 3.88654 3.94678 3.99948 4.01694 4.03058 4.04499 4.04938 4.07345 4.08613 4.10333 4.13040 4.14676 4.14971 4.17184 4.20641 4.30856 4.33682 4.36811 4.40523 4.43261 4.58634 4.80204 4.83243 4.85978 5.07948 5.10273 5.11408 5.19421 5.24937 5.41202 5.43509 5.51382 5.65179 5.78596 5.80329 5.90051 9.77326 23.55557 23.63958 23.77307 23.82001 23.86628 23.88864 23.91942 23.92608 23.93464 23.94194 23.94443 23.97422 23.99345 24.02326 24.02593 24.06050 24.09661 24.09962 24.16821 24.18689 24.21524 24.22692 25.82304 26.12249 26.58629 35.59438 49.92071 49.95188 49.98278 50.05484 215.76417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.364483 0.167970 -0.079612 -0.002691 -0.358429 -0.384974 0.373019 -0.061960 -0.446552 -0.081821 0.037487 0.319413 -0.149879 -0.444159 -0.238621 -0.569611 1.386095 -0.077786 0.099295 -0.538595 -0.907759 -0.397183 -0.822662 -0.845654 -0.544877 0.815725 -0.218145 -0.249417 0.218218 0.174949 0.150698 0.147529 0.157101 0.157761 0.185126 0.164209 0.161467 0.171410 0.162918 0.191621 0.189088 0.192411 0.178649 0.179682 0.180715 0.178073 0.177472 0.178125 0.181223 0.178455 -0.00000 6.51843689e-02 -1.96639336e-01 3.48952750e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1657 -0.4998 0.8869 1.0315 -180.1016 -163.3744 -166.3274 -10.6018 11.6483 1.5461 -10.1671 6.5600 3.6071 -10.6018 11.6483 1.5461 -293.1429 19.9886 29.4841 12.7053 -76.0475 -35.8733 -31.4744 16.8921 -17.6987 -22.0834 -17858.2836 -2852.5964 -1502.0576 72.8851 227.2806 -113.7788 57.0536 76.2312 -4.1163 -3041.7569 -3107.8482 -759.8351 -35.2944 69.5460 -28.1644 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1667.7878272 4.361E-9 2.867E-6 -0.8026701,-3.3881781,4.1908482,-12.2274205,-3.4839411,-2.4530908 C01 [X(C22H22Cl1N1O4)] 0.1500535 -0.3747712 0.0414074 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Gaussian 16 GINC-BELVIS28 APULGAR Optimization enoxystrobin CONF35 octanol EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2337,2.0377,2.3216;-2.1398,.4138,-2.0951;-4.2428,-1.9831,-1.6203;-.6631,-1.3255,1.338;-2.3599,-3.1744,-1.9399;-1.0588,.9386,-1.3814;-3.6637,.6679,-.1412;-3.2855,-.5201,.5166;-3.3639,.9672,-1.5963;-4.3973,1.6291,.563;-3.6491,-.692,1.8602;-2.4872,-1.6006,-.1285;-4.767,1.4372,1.8914;-4.3861,.2681,2.5466;-2.9812,-2.335,-1.3017;-1.2624,-1.952,.3207;3.578,.8054,-.1163;.058,.3404,-1.6369;2.4387,.37,-.9273;1.1817,.8465,-.8561;3.4646,1.7153,.9512;4.8509,.2834,-.4026;.2379,-.7899,-2.6102;4.5746,2.095,1.6944;5.9734,.6541,.332;5.8213,1.5596,1.3754;-4.8067,-2.5938,-2.7993;.6464,-1.8129,1.6997;-4.1255,.5218,-2.2409;-3.3625,2.0495,-1.7578;-4.6757,2.5499,.0596;-3.3506,-1.6035,2.366;-5.3368,2.1995,2.4115;-4.6572,.1042,3.5838;-.7105,-2.7598,-.1515;2.6664,-.4163,-1.6411;.9286,1.6426,-.1629;2.4995,2.1306,1.2153;4.9657,-.424,-1.2172;.8801,-.4669,-3.4357;.7314,-1.6343,-2.1237;-.711,-1.1291,-3.016;4.4728,2.7948,2.5146;6.9472,.2438,.0955;-4.2052,-2.3523,-3.6777;-5.8042,-2.1688,-2.895;-4.8673,-3.6769,-2.6792;.5709,-2.8221,2.1134;1.0236,-1.1279,2.4569;1.3119,-1.8045,.8338; Optimization enoxystrobin CONF35 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octanol/CONF35/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7661 1.3976 1.433 1.348 1.4425 1.3366 1.4433 1.2239 1.2924 1.4097 1.5155 1.3992 1.4026 1.4902 1.0926 1.0943 1.3922 1.0857 1.3914 1.0844 1.4695 1.3511 1.3933 1.0846 1.0845 1.0863 1.4646 1.4072 1.4053 1.4589 1.5025 1.3462 1.0861 1.0855 1.3887 1.0834 1.3918 1.085 1.0946 1.0924 1.0863 1.3938 1.083 1.3899 1.0829 1.0917 1.0885 1.0914 1.0933 1.0885 1.0921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.7564 116.6531 116.0584 113.1834 124.1499 118.9967 116.8257 118.7322 123.5562 117.6956 115.274 103.451 109.2319 110.3679 109.7139 108.4831 121.6531 118.9287 119.4161 121.6911 118.5812 119.7258 121.8608 122.0214 116.1139 119.4549 120.0164 120.5247 119.4632 119.9911 120.5455 122.0605 111.8939 126.0453 122.5236 116.8447 120.6243 123.3414 118.7724 117.883 113.5297 125.4286 121.0305 126.2837 114.5851 119.1309 124.6182 114.6176 120.7373 121.224 120.3003 118.4742 121.6095 119.4085 118.9819 109.6754 110.3104 111.8597 107.3923 108.8429 108.6415 119.1709 120.4554 120.3732 118.7799 120.6096 120.6104 119.2591 119.4094 121.331 110.3994 105.3532 110.6033 110.3564 109.7941 110.2618 110.1134 106.0331 110.5804 109.9751 110.4412 109.6053 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 170.2435 -61.3978 178.027 62.6437 -3.2086 176.9789 -59.5791 -178.7211 62.1426 -179.7992 -0.7865 -67.2177 173.851 55.112 -177.6715 1.1109 -178.5557 2.9334 -0.532 -179.0429 -32.3951 84.3281 -156.1831 149.5419 -93.7349 25.7539 -0.3387 179.1339 177.8286 -2.6988 0.9597 -179.5494 179.5581 -0.951 -61.9099 117.3396 119.5649 -61.1856 0.805 -179.921 -178.6651 0.609 -0.5022 179.6434 -179.9874 0.1583 -5.0033 175.1932 175.7054 -4.0981 -2.5519 178.4718 176.7382 -2.2381 -0.3815 179.472 -179.6518 0.2017 6.2284 -173.5401 -174.4309 5.8006 179.7957 0.2539 0.4495 -179.0923 -179.8617 0.3092 -0.4848 179.6861 178.8145 0.6966 -0.0277 -178.1456 115.0017 -126.9098 -5.8636 -66.3011 51.7874 172.8335 -176.8374 1.1719 2.9216 -179.0691 -0.1621 -179.8898 179.3879 -0.3398 0.2291 -179.8251 -179.941 0.0047 -179.845 -0.109 -0.1171 179.6189 179.8119 0.0763 -0.1339 -179.8695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00195 0.00342 0.00378 0.00408 0.00655 0.00748 0.00971 0.01355 0.01493 0.01530 0.01716 0.01726 0.01748 0.01780 0.01789 0.01942 0.02060 0.02136 0.02164 0.02180 0.02216 0.02245 0.02399 0.02469 0.02498 0.02585 0.02668 0.02677 0.02779 0.02866 0.02878 0.02920 0.03043 0.04069 0.04596 0.05428 0.05603 0.05662 0.05740 0.07272 0.08114 0.08225 0.08379 0.08385 0.08449 0.09080 0.10402 0.10886 0.11299 0.11437 0.11781 0.11835 0.11988 0.12063 0.12202 0.12361 0.12589 0.12641 0.12747 0.13502 0.13654 0.13928 0.14486 0.14783 0.15246 0.17135 0.17943 0.18354 0.18418 0.18476 0.18664 0.18783 0.18863 0.18892 0.19226 0.19258 0.19345 0.19476 0.19617 0.20000 0.20054 0.21796 0.22617 0.23050 0.23207 0.24236 0.24266 0.24730 0.24997 0.25333 0.27371 0.27996 0.29184 0.30237 0.31289 0.32747 0.33008 0.33157 0.33218 0.33270 0.33506 0.33602 0.33705 0.33749 0.34137 0.34371 0.34450 0.34696 0.34984 0.35166 0.35354 0.35474 0.35526 0.35575 0.35605 0.35650 0.35754 0.35974 0.36070 0.36118 0.36326 0.36450 0.37376 0.39997 0.40631 0.41200 0.41291 0.42122 0.43363 0.45355 0.45677 0.45729 0.46082 0.46109 0.46257 0.48661 0.49894 0.50269 0.58267 0.59170 0.71393 0.76846 0.88154 Angle between quadratic step and forces= 77.69 degrees. 1 2 0.00024100 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.33745 2.64108 2.70789 2.54734 2.72596 2.52585 2.72745 2.31284 2.44235 2.66391 2.86384 2.64412 2.65047 2.81610 2.06476 2.06792 2.63089 2.05171 2.62932 2.04915 2.77702 2.55328 2.63286 2.04956 2.04949 2.05289 2.76778 2.65932 2.65560 2.75692 2.83924 2.54391 2.05251 2.05133 2.62424 2.04724 2.63004 2.05037 2.06858 2.06431 2.05275 2.63385 2.04659 2.62659 2.04633 2.06295 2.05700 2.06254 2.06605 2.05700 2.06381 1.91561 2.03598 2.02560 1.97542 2.16683 2.07688 2.03899 2.07227 2.15646 2.05418 2.01191 1.80556 1.90646 1.92628 1.91487 1.89339 2.12325 2.07570 2.08420 2.12391 2.06963 2.08961 2.12687 2.12967 2.02657 2.08488 2.09468 2.10355 2.08503 2.09424 2.10392 2.13036 1.95292 2.19991 2.13844 2.03932 2.10529 2.15271 2.07297 2.05745 1.98147 2.18914 2.11238 2.20407 1.99989 2.07923 2.17500 2.00045 2.10726 2.11576 2.09964 2.06776 2.12249 2.08407 2.07663 1.91420 1.92528 1.95232 1.87435 1.89967 1.89615 2.07992 2.10234 2.10091 2.07310 2.10503 2.10505 2.08146 2.08409 2.11763 1.92683 1.83876 1.93039 1.92608 1.91627 1.92443 1.92184 1.85063 1.92999 1.91943 1.92756 1.91297 2.97131 -1.07159 3.10716 1.09334 -0.05600 3.08886 -1.03985 -3.11927 1.08459 -3.13809 -0.01373 -1.17317 3.03427 0.96189 -3.10095 0.01939 -3.11639 0.05120 -0.00929 -3.12489 -0.56540 1.47180 -2.72591 2.61000 -1.63598 0.44949 -0.00591 3.12648 3.10369 -0.04710 0.01675 -3.13373 3.13388 -0.01660 -1.08053 2.04796 2.08680 -1.06789 0.01405 -3.14021 -3.11829 0.01063 -0.00877 3.13537 -3.14137 0.00276 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0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 0.00006 0.00009 0.00010 0.00005 0.00008 -0.00009 -0.00008 -0.00008 -0.00028 -0.00037 0.00071 0.00072 0.00073 0.00000 0.00001 0.00019 0.00023 0.00008 0.00012 -0.00018 -0.00018 -0.00021 -0.00007 -0.00008 -0.00010 -0.00004 -0.00003 -0.00014 -0.00013 -0.00006 -0.00005 -0.00009 -0.00009 -0.00015 -0.00020 -0.00011 -0.00016 -0.00003 -0.00002 -0.00004 -0.00004 -0.00000 -0.00001 -0.00001 -0.00002 0.00007 0.00011 0.00012 0.00015 -0.00003 0.00006 -0.00008 0.00001 0.00005 0.00005 0.00004 0.00005 -0.00011 -0.00011 -0.00012 -0.00012 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00014 -0.00014 -0.00015 -0.00015 0.00041 0.00040 0.00040 0.00042 0.00040 0.00040 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 3.33747 2.64108 2.70790 2.54735 2.72597 2.52585 2.72744 2.31284 2.44236 2.66391 2.86382 2.64413 2.65047 2.81611 2.06476 2.06793 2.63089 2.05171 2.62932 2.04915 2.77700 2.55328 2.63287 2.04956 2.04949 2.05289 2.76778 2.65932 2.65560 2.75691 2.83923 2.54390 2.05252 2.05133 2.62424 2.04724 2.63004 2.05037 2.06858 2.06431 2.05274 2.63385 2.04659 2.62659 2.04633 2.06295 2.05700 2.06254 2.06605 2.05700 2.06381 1.91559 2.03597 2.02558 1.97543 2.16682 2.07688 2.03900 2.07228 2.15647 2.05416 2.01195 1.80556 1.90644 1.92624 1.91489 1.89339 2.12324 2.07569 2.08421 2.12390 2.06963 2.08962 2.12689 2.12964 2.02659 2.08489 2.09468 2.10355 2.08502 2.09424 2.10392 2.13036 1.95290 2.19992 2.13844 2.03932 2.10529 2.15272 2.07297 2.05745 1.98146 2.18917 2.11236 2.20406 1.99990 2.07922 2.17499 2.00045 2.10728 2.11576 2.09964 2.06776 2.12249 2.08407 2.07662 1.91419 1.92528 1.95233 1.87434 1.89968 1.89614 2.07992 2.10234 2.10091 2.07310 2.10503 2.10505 2.08146 2.08409 2.11763 1.92683 1.83875 1.93040 1.92608 1.91628 1.92443 1.92186 1.85062 1.92998 1.91942 1.92757 1.91297 2.97133 -1.07154 3.10725 1.09344 -0.05595 3.08894 -1.03994 -3.11935 1.08452 -3.13837 -0.01410 -1.17246 3.03499 0.96262 -3.10095 0.01940 -3.11619 0.05142 -0.00920 -3.12477 -0.56558 1.47162 -2.72611 2.60993 -1.63606 0.44939 -0.00595 3.12645 3.10355 -0.04723 0.01669 -3.13378 3.13379 -0.01668 -1.08068 2.04777 2.08669 -1.06805 0.01402 -3.14024 -3.11833 0.01059 -0.00877 3.13536 -3.14138 0.00274 -0.08725 3.05781 3.06676 -0.07137 -0.04457 3.11498 3.08458 -0.03905 -0.00661 3.13243 -3.13547 0.00357 0.10859 -3.02896 -3.04451 0.10112 3.13800 0.00439 0.00782 -3.12578 -3.13915 0.00543 -0.00844 3.13614 3.12076 0.01201 -0.00063 -3.10938 2.00757 -2.21459 -0.10194 -1.15675 0.90427 3.01692 -3.08639 0.02046 0.05100 -3.12534 -0.00282 -3.13967 3.13092 -0.00592 0.00399 -3.13855 -3.14057 0.00007 -3.13888 -0.00189 -0.00203 3.13496 3.13830 0.00132 -0.00234 -3.13932 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.001282 0.000241 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.113684e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7661 1.3976 1.433 1.348 1.4425 1.3366 1.4433 1.2239 1.2924 1.4097 1.5155 1.3992 1.4026 1.4902 1.0926 1.0943 1.3922 1.0857 1.3914 1.0844 1.4695 1.3511 1.3933 1.0846 1.0845 1.0863 1.4646 1.4072 1.4053 1.4589 1.5025 1.3462 1.0861 1.0855 1.3887 1.0834 1.3918 1.085 1.0946 1.0924 1.0863 1.3938 1.083 1.3899 1.0829 1.0917 1.0885 1.0914 1.0933 1.0885 1.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.7564 116.6531 116.0584 113.1834 124.1499 118.9967 116.8257 118.7322 123.5562 117.6956 115.274 103.451 109.2319 110.3679 109.7139 108.4831 121.6531 118.9287 119.4161 121.6911 118.5812 119.7258 121.8608 122.0214 116.1139 119.4549 120.0164 120.5247 119.4632 119.9911 120.5455 122.0605 111.8939 126.0453 122.5236 116.8447 120.6243 123.3414 118.7724 117.883 113.5297 125.4286 121.0305 126.2837 114.5851 119.1309 124.6182 114.6176 120.7373 121.224 120.3003 118.4742 121.6095 119.4085 118.9819 109.6754 110.3104 111.8597 107.3923 108.8429 108.6415 119.1709 120.4554 120.3732 118.7799 120.6096 120.6104 119.2591 119.4094 121.331 110.3994 105.3532 110.6033 110.3564 109.7941 110.2618 110.1134 106.0331 110.5804 109.9751 110.4412 109.6053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 170.2435 -61.3978 178.027 62.6437 -3.2086 176.9789 -59.5791 -178.7211 62.1426 -179.7992 -0.7865 -67.2177 173.851 55.112 -177.6715 1.1109 -178.5557 2.9334 -0.532 -179.0429 -32.3951 84.3281 -156.1831 149.5419 -93.7349 25.7539 -0.3387 179.1339 177.8286 -2.6988 0.9597 -179.5494 179.5581 -0.951 -61.9099 117.3396 119.5649 -61.1856 0.805 -179.921 -178.6651 0.609 -0.5022 179.6434 -179.9874 0.1583 -5.0033 175.1932 175.7054 -4.0981 -2.5519 178.4718 176.7382 -2.2381 -0.3815 179.472 -179.6518 0.2017 6.2284 -173.5401 -174.4309 5.8006 179.7957 0.2539 0.4495 -179.0923 -179.8617 0.3092 -0.4848 179.6861 178.8145 0.6966 -0.0277 -178.1456 115.0017 -126.9098 -5.8636 -66.3011 51.7874 172.8335 -176.8374 1.1719 2.9216 -179.0691 -0.1621 -179.8898 179.3879 -0.3398 0.2291 -179.8251 -179.941 0.0047 -179.845 -0.109 -0.1171 179.6189 179.8119 0.0763 -0.1339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2680.2355011709 50 50 50 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 -0.0584056017 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.488473 0.000000 12.783530 3.223914 0.000000 8.639346 4.122149 4.690323 0.000000 11.720306 3.598348 2.250890 4.128231 0.000000 9.148058 1.397599 4.328034 3.560626 4.349912 0.000000 11.255972 2.490857 3.090537 3.894342 4.438311 2.897766 0.000000 10.975227 3.000919 2.761034 2.863680 3.733095 3.269329 1.409681 0.000000 11.349299 1.432956 3.078568 4.600120 4.275375 2.315287 1.515478 2.585031 0.000000 11.770307 3.692964 4.223632 4.824381 5.786933 3.924635 1.399211 2.420188 2.483607 0.000000 11.229486 4.375528 3.759529 3.096908 4.718622 4.458362 2.419777 1.402569 3.844693 2.762231 0.000000 10.664806 2.836493 2.335369 2.356708 2.402938 3.171355 2.555447 1.490214 3.084818 3.815369 2.476048 0.000000 12.023499 4.882752 4.930102 4.978108 6.460628 4.971006 2.437321 2.813578 3.788600 1.392205 2.405009 4.301819 0.000000 11.755926 5.158646 4.738364 4.226246 6.007046 5.191277 2.811728 2.439985 4.323973 2.405623 1.391376 3.775429 1.393251 0.000000 11.687327 2.982170 1.347993 3.655210 1.223901 3.797134 3.290876 2.586930 3.337286 4.603901 3.625355 1.469535 5.254913 4.853741 0.000000 9.597190 3.493282 3.556917 1.336624 2.794485 3.360692 3.583811 2.486271 4.075881 4.765521 3.107138 1.351136 5.122124 4.431781 2.394368 0.000000 4.563661 6.063149 8.438201 4.964100 7.377209 4.808084 7.243037 7.018900 7.099720 8.046363 7.640689 6.525006 8.606338 8.414594 7.368152 5.587810 0.000000 8.369092 2.246303 4.888426 3.485000 4.276959 1.292436 4.024399 4.069050 3.479107 5.133192 5.199887 3.538485 6.077247 6.103813 4.062869 3.291031 3.862415 0.000000 6.027383 4.725314 7.117655 4.198535 6.051071 3.572409 6.160087 5.970272 5.871515 7.108935 6.779426 5.365301 7.810706 7.658734 6.068987 4.543986 1.464645 2.484358 0.000000 6.938609 3.571384 6.165786 3.596554 5.466789 2.303104 4.901158 4.869107 4.607073 5.809581 5.751773 4.469777 6.579168 6.550812 5.258347 3.897493 2.508183 1.458902 1.346178 0.000000 4.023467 6.510259 8.927293 5.141399 8.135928 5.148377 7.287239 7.123937 7.326554 7.871937 7.564859 6.898235 8.289848 8.140809 7.939065 6.015935 1.407250 4.493718 2.528089 3.038581 0.000000 4.022079 7.193853 9.450719 6.001824 8.143449 6.025922 8.527302 8.227487 8.329191 9.395288 8.849993 7.581070 9.954805 9.696345 8.306965 6.549242 1.405283 4.949567 2.470101 3.739737 2.409331 0.000000 9.014499 2.714379 4.741334 4.084948 3.589374 2.485779 4.841869 4.718438 4.133801 6.115972 5.924799 3.773845 7.090381 7.006611 3.802852 3.491625 4.463285 1.502461 3.003556 2.577916 5.419593 5.225478 0.000000 2.732752 7.891091 10.264762 6.265736 9.437255 6.521707 8.560109 8.367013 8.667181 9.054879 8.684699 8.176142 9.366806 9.184570 9.256905 7.234308 2.436162 5.880060 3.796161 4.424401 1.388687 2.784881 6.757176 0.000000 2.731635 8.471863 10.730226 6.998085 9.447899 7.243502 9.648739 9.334884 9.539470 10.418946 9.835679 8.767992 10.881265 10.600548 9.580581 7.690796 2.441719 6.242297 3.763033 4.940527 2.793498 1.391755 6.605893 2.426767 0.000000 1.766101 8.759886 11.082048 7.097315 10.016692 7.437790 9.646771 9.380633 9.672081 10.250997 9.746458 9.015535 10.601573 10.355148 9.990877 7.976352 2.797567 6.616269 4.261362 5.197453 2.399555 2.394068 7.251184 1.393775 1.389933 0.000000 13.879769 4.080970 1.442518 5.991319 2.657520 5.341848 4.360156 4.196353 4.026131 5.413476 5.164153 3.674170 6.184944 6.078360 2.375396 4.765360 9.436955 5.798852 8.048915 7.174485 10.052370 10.358181 5.360731 11.409941 11.686070 12.150433 0.000000 7.655507 5.207864 5.912414 1.443306 4.913091 4.468992 5.302919 4.304792 5.888571 6.211145 4.442323 3.634212 6.317090 5.511252 4.737127 2.358941 4.329852 4.014452 3.857318 3.727124 4.577203 5.147006 4.448447 5.540921 6.027692 6.185317 7.112508 0.000000 12.334742 1.993887 2.583296 5.311202 4.107221 3.211970 2.154791 3.065045 1.092624 3.026819 4.303381 3.413187 4.280799 4.801245 3.217499 4.569262 7.996034 4.230736 6.696019 5.494443 8.320044 9.165729 4.571146 9.677376 10.422259 10.634440 3.237720 6.614344 0.000000 11.354378 2.069754 4.129913 5.316170 5.322340 2.585077 2.147787 3.432466 1.094298 2.575605 4.548440 4.091878 3.957854 4.769596 4.424581 4.974182 7.239585 3.825610 6.096230 4.786407 7.352533 8.509688 4.663814 8.655431 9.668126 9.715845 4.973015 6.553159 1.774662 0.000000 12.133221 3.954252 4.853661 5.723167 6.490637 4.213675 2.146219 3.400960 2.639654 1.085716 3.847829 4.695859 2.145179 3.387522 5.346614 5.655609 8.437868 5.492578 7.506095 6.168452 8.231470 9.803430 6.513507 9.404667 10.820001 10.625389 5.886280 7.074556 3.115815 2.297440 0.000000 11.193207 5.043454 4.102561 2.890788 4.689277 5.075181 3.397574 2.144354 4.723150 3.846583 1.084365 2.639687 3.387876 2.146627 3.758056 2.943615 7.743981 5.605371 6.946695 6.076693 7.711216 8.859409 6.188776 8.771395 9.806616 9.752387 5.457229 4.057540 5.132278 5.509127 4.932160 0.000000 12.571949 5.806777 5.911632 5.951686 7.528318 5.854726 3.414885 3.898107 4.633942 2.150642 3.393074 5.386344 1.084582 2.156958 6.316507 6.181222 9.370544 6.996453 8.657619 7.416175 8.934918 10.741533 8.076615 9.937866 11.603202 11.224361 7.099992 7.239184 5.091852 4.615642 2.468041 4.290751 0.000000 12.113051 6.219533 5.622449 4.800096 6.821859 6.188552 3.896220 3.417495 5.408386 3.393864 2.149596 4.625636 2.157145 1.084543 5.711949 5.138125 9.055419 7.038807 8.412686 7.372726 8.688514 10.311512 7.945242 9.631121 11.130418 10.807109 6.931525 5.945891 5.863789 5.830416 4.289721 2.471186 2.495313 0.000000 9.604379 3.986517 3.903576 2.068356 2.467935 3.913077 4.524474 3.477505 4.797737 5.776241 4.118080 2.121582 6.184148 5.473367 2.580555 1.086341 5.577036 3.522550 4.507276 4.133125 6.218886 6.344563 3.290129 7.410025 7.520829 7.978294 4.880284 2.482930 5.176461 5.722094 6.630256 3.826813 7.250297 6.142590 0.000000 6.525804 4.898521 7.084749 4.559329 5.741157 3.972498 6.595190 6.331849 6.187197 7.677097 7.226502 5.500081 8.436293 8.230634 5.974303 4.652208 2.156059 2.715978 1.086144 2.101300 3.449814 2.606792 2.641351 4.590573 3.996837 4.791300 7.869626 4.146338 6.882551 6.514721 8.099302 7.326027 9.344475 9.011482 4.372050 0.000000 6.788535 3.828593 6.481779 3.687184 6.097145 2.435163 4.694635 4.785117 4.575612 5.375083 5.522544 4.710282 6.058229 6.121721 5.692429 4.237335 2.778879 2.150841 2.117613 1.085515 2.770930 4.158041 3.519023 4.116729 5.164514 5.129470 7.602051 3.935606 5.578291 4.595918 5.681646 5.936580 6.796547 6.899638 4.697608 3.073181 0.000000 4.862665 5.952257 8.391856 4.686315 7.855739 4.563496 6.478051 6.401648 6.605941 6.945684 6.796232 6.371439 7.330798 7.256173 7.504304 5.623154 2.166190 4.159412 2.773864 2.770627 1.083355 3.399816 5.317827 2.129937 3.876637 3.374255 9.582192 4.384027 7.643541 6.573359 7.279823 7.034972 7.927424 7.806053 6.007375 3.830670 2.146040 0.000000 4.871091 7.208444 9.348325 6.246995 7.858263 6.178894 8.764574 8.431976 8.453536 9.749359 9.151968 7.623400 10.385297 10.104512 8.173885 6.594659 2.156259 4.984587 2.664647 4.007931 3.395901 1.085006 4.942383 3.869868 2.139526 3.374656 10.134679 5.393851 9.197389 8.704564 10.170178 9.131862 11.233593 10.767056 6.229876 2.338053 4.656294 4.304134 0.000000 8.932423 3.419489 5.642621 5.089844 4.479524 3.155099 5.726053 5.742423 4.842687 6.944985 6.972189 4.854006 7.993328 8.003753 4.790975 4.572349 4.462634 2.136148 3.069417 2.910315 5.539520 5.052666 1.094646 6.821263 6.433739 7.188023 6.104821 5.313982 5.240278 5.210234 7.223933 7.269766 8.941450 8.958847 4.309678 2.532565 3.893987 5.567852 4.649271 0.000000 8.690542 3.527012 5.011789 3.744746 3.458604 3.221151 5.343011 4.934364 4.880336 6.646147 5.995734 3.786996 7.469137 7.184648 3.866509 3.170367 4.252642 2.142446 2.892010 2.822094 5.305255 4.859025 1.092383 6.576899 6.224589 6.953534 5.661068 3.828496 5.315205 5.519431 7.177162 6.067970 8.490581 8.039587 2.689839 2.336850 3.823835 5.333854 4.496241 1.762503 0.000000 10.081542 2.295725 3.892447 4.358649 2.839063 2.658598 4.495800 4.413367 3.667149 5.831388 5.709743 3.422646 6.864372 6.811780 3.089782 3.480602 5.526785 2.157017 4.065757 3.485727 6.423775 6.305494 1.086266 7.779414 7.685645 8.317651 4.355146 4.954553 3.871003 4.326276 6.222008 6.013117 7.869924 7.787850 3.296089 3.715543 4.302364 6.231912 5.996481 1.773783 1.769710 0.000000 2.869387 8.405044 10.765173 6.688674 10.107437 7.015910 8.819290 8.670188 9.036235 9.156713 8.862932 8.645670 9.359793 9.212171 9.820407 7.761300 3.417638 6.538284 4.675910 5.097937 2.150806 3.867862 7.553072 1.083007 3.405688 2.154525 11.974321 6.044514 10.085186 8.955470 9.475366 8.976189 9.828207 9.578049 8.051630 5.553791 4.588913 2.454209 4.952833 7.678005 7.424914 8.535569 0.000000 2.873315 9.348918 11.537813 7.869109 10.121773 8.170723 10.622076 10.269854 10.474033 11.438320 10.782998 9.615670 11.911070 11.595334 10.352567 8.501191 3.422337 7.104349 4.624812 5.874539 3.876364 2.155081 7.307890 3.407775 1.082871 2.153447 12.433313 6.819339 11.319905 10.629459 11.849602 10.705689 12.652559 12.118185 8.229441 4.666566 6.184471 4.959464 2.468919 7.055798 6.862132 8.379406 4.299167 0.000000 13.642310 3.797624 2.090549 6.225582 2.664695 5.099273 4.682067 4.668457 4.007379 5.819955 5.808146 4.014068 6.759507 6.755824 2.672802 4.980684 9.123128 5.439702 7.688731 6.871105 9.838585 9.984237 4.829165 11.212546 11.345405 11.889728 1.091668 7.262581 3.214213 4.875644 6.182271 6.149545 7.686244 7.679080 4.981196 7.423910 7.393782 9.433483 9.689029 5.428937 5.224924 3.760757 11.838250 12.056217 0.000000 14.659362 4.553865 2.024155 6.712767 3.713049 5.870767 4.495787 4.549829 4.180441 5.325518 5.425667 4.356449 6.081827 6.128692 3.245914 5.569212 10.227048 6.499613 8.846667 7.877341 10.760636 11.214136 6.203958 12.122779 12.533719 12.934035 1.088516 7.927745 3.238083 5.004912 5.680582 5.832508 6.889101 6.961136 5.815668 8.740462 8.204964 10.214286 11.038625 6.918755 6.602646 5.199677 12.630059 13.317789 1.789783 0.000000 14.286414 4.951262 2.092889 6.272416 2.661968 6.123104 5.173797 4.762439 5.000098 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5.673676 5.604429 7.985576 1.088518 7.162607 6.862733 7.194127 4.400903 7.178375 5.921123 3.531883 4.472005 3.814092 3.786445 5.434553 5.931230 4.617729 5.741145 5.223733 6.522763 8.153048 8.737613 8.220742 1.786976 0.000000 7.214205 5.041167 6.075323 2.093809 4.801259 4.248736 5.640934 4.783955 5.954026 6.667618 5.186821 3.924411 6.969966 6.300478 4.824104 2.629057 3.584633 3.503846 3.016598 3.146533 4.127604 4.290981 3.747510 5.156707 5.293950 5.652009 7.159581 1.092119 6.665538 6.589318 7.443893 4.911854 7.920030 6.843661 2.444083 3.144368 3.608650 4.128065 4.411663 4.494861 3.018688 4.400974 5.828393 6.041321 7.147797 8.042118 7.350491 1.795010 1.781956 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8749,.9309,.24;-2.2705,-.8888,-1.7011;-4.7422,-1.122,.3556;-.6247,.6318,1.7588;-3.2744,-2.5075,1.3518;-.9855,-.342,-1.647;-3.3086,1.2614,-.9918;-3.0981,1.0958,.3922;-3.2217,.1386,-2.0059;-3.6597,2.5256,-1.478;-3.2373,2.2095,1.2334;-2.7016,-.1982,1.016;-3.8122,3.6184,-.629;-3.5951,3.4595,.738;-3.5582,-1.3899,.9417;-1.5286,-.3488,1.6695;3.649,-.6655,-.4081;-.1022,-1.1631,-1.1824;2.3108,-1.2308,-.5952;1.2317,-.5826,-1.0721;3.9459,.6973,-.5948;4.6932,-1.517,-.0089;-.3687,-2.5784,-.7543;5.2308,1.1872,-.401;5.9864,-1.0422,.1889;6.2409,.3096,-.0111;-5.6384,-2.2367,.1683;.5819,.3175,2.4858;-4.1705,-.4008,-2.0582;-3.0022,.5511,-2.9954;-3.8077,2.6552,-2.5457;-3.0675,2.0809,2.2966;-4.0862,4.5863,-1.0344;-3.7006,4.3007,1.4144;-1.2733,-1.2954,2.1372;2.2167,-2.274,-.3077;1.2999,.4557,-1.3813;3.1673,1.3912,-.888;4.4907,-2.5714,.1473;.167,-3.2697,-1.4127;-.0008,-2.7432,.261;-1.4281,-2.8168,-.7827;5.445,2.2388,-.5465;6.7796,-1.7133,.4939;-5.17,-3.001,-.4548;-6.5121,-1.8232,-.3323;-5.9224,-2.6671,1.1303;.3548,.1688,3.5449;1.239,1.1767,2.3635;1.0602,-.5717,2.0697; 0.3223442 0.0702219 0.0655770 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= 756 RedAO= T EigKep= 1.05D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.78D-07 NBFU= 751 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= 760 757 759 759 760 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78782721820 -1667.78782721821 -0.000000000014 -1667.78782722 2 1.661620323501e+03 -9.270241361028e+03 3.260654321184e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15580 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 730000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 6.06D+02 1.83D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 9.21D+01 1.36D+00. 150 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 1.18D+00 1.18D-01. 150 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 5.83D-03 6.25D-03. 150 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 1.57D-05 2.32D-04. 137 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 3.25D-08 1.18D-05. 60 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 4.84D-11 3.86D-07. 4 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 5.99D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 951 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 445.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 590.067 -6.464 418.833 87.748 -17.738 326.854 613.244 -11.856 471.890 103.016 -24.327 375.810 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT204961.600S Sun May 1 12:48:55 2022 -101.55951 -19.17256 -19.16969 -19.16878 -19.10931 -14.36103 -10.30537 -10.24554 -10.24296 -10.22254 -10.22128 -10.22049 -10.21663 -10.19673 -10.19089 -10.19028 -10.18991 -10.18727 -10.18705 -10.18699 -10.18570 -10.18318 -10.18143 -10.17399 -10.17387 -10.17326 -10.17241 -10.16511 -9.47406 -7.23848 -7.22904 -7.22864 -1.10853 -1.09420 -1.08628 -1.01804 -0.89931 -0.89360 -0.86656 -0.85144 -0.81436 -0.79783 -0.76867 -0.76521 -0.74455 -0.74148 -0.73765 -0.71561 -0.69856 -0.67998 -0.63824 -0.62673 -0.61973 -0.60087 -0.59845 -0.58064 -0.55746 -0.54676 -0.53149 -0.52399 -0.51402 -0.50382 -0.49607 -0.49136 -0.48468 -0.48012 -0.47706 -0.47268 -0.47038 -0.46538 -0.45233 -0.44673 -0.43889 -0.43508 -0.43317 -0.42468 -0.42145 -0.41755 -0.41083 -0.40693 -0.40504 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4.43261 4.58634 4.80204 4.83243 4.85978 5.07948 5.10273 5.11408 5.19421 5.24937 5.41202 5.43509 5.51382 5.65179 5.78596 5.80329 5.90051 9.77326 23.55557 23.63958 23.77307 23.82001 23.86628 23.88864 23.91942 23.92608 23.93464 23.94194 23.94443 23.97422 23.99345 24.02326 24.02593 24.06050 24.09661 24.09962 24.16821 24.18689 24.21524 24.22692 25.82304 26.12249 26.58629 35.59438 49.92071 49.95188 49.98278 50.05484 215.76417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.364483 0.167970 -0.079612 -0.002691 -0.358429 -0.384974 0.373019 -0.061960 -0.446552 -0.081821 0.037487 0.319413 -0.149879 -0.444159 -0.238621 -0.569611 1.386095 -0.077786 0.099295 -0.538595 -0.907759 -0.397183 -0.822662 -0.845654 -0.544877 0.815725 -0.218145 -0.249417 0.218218 0.174949 0.150698 0.147529 0.157101 0.157761 0.185126 0.164209 0.161467 0.171410 0.162918 0.191621 0.189088 0.192411 0.178649 0.179682 0.180715 0.178073 0.177472 0.178125 0.181223 0.178455 -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 23 24 25 26 27 28 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.364483 0.167970 -0.079612 -0.002691 -0.358429 -0.384974 0.373019 -0.061960 -0.053385 0.068877 0.185017 0.319413 0.007222 -0.286398 -0.238621 -0.384485 1.386095 -0.077786 0.263504 -0.377128 -0.736349 -0.234265 -0.249541 -0.667005 -0.365195 0.815725 0.318115 0.288385 -0.00000 6.51844669e-02 -1.96639629e-01 3.48952949e-01 5.90066790e+02 -6.46364091e+00 4.18832693e+02 8.77476712e+01 -1.77378916e+01 3.26853818e+02 -6.6219 -4.4264 -0.0019 -0.0007 0.0009 4.9236 15.4650 17.7389 29.1265 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4698 17.1091 28.9672 38.5837 50.7823 58.0659 64.5159 73.5689 80.5707 85.6526 90.7012 98.6017 115.7641 123.5190 140.0610 155.6011 162.9799 176.8578 181.3685 201.7850 220.6845 251.8403 263.6869 270.8330 293.8178 313.0544 315.3744 331.5868 342.3301 370.0353 381.1307 388.5980 404.2893 418.7403 430.8493 452.9237 480.0199 498.0427 512.0919 517.5209 557.3020 565.1450 615.8651 633.3958 643.9065 656.6206 707.2771 718.1187 726.9469 750.3395 765.5074 778.5976 797.2469 830.2967 831.3491 843.0739 855.7548 865.4818 886.3374 892.6701 926.3972 935.7740 954.2056 967.2945 969.5952 985.3852 993.1563 1002.6806 1006.1909 1021.0231 1023.1947 1031.1103 1049.2663 1051.4965 1064.1756 1086.5462 1095.4138 1122.4081 1141.0482 1142.6278 1170.3157 1171.3901 1185.6740 1199.8718 1211.2426 1213.0256 1213.4269 1236.8667 1265.9291 1290.0772 1294.3131 1302.8561 1315.4744 1315.9105 1321.4849 1331.1305 1350.7854 1368.5988 1400.8214 1404.1736 1412.9794 1435.6931 1464.5961 1466.8941 1471.4336 1472.7881 1474.3250 1475.3224 1477.7944 1482.1054 1483.0937 1485.7952 1519.3203 1519.8342 1598.7516 1604.8858 1623.2787 1631.0689 1637.5672 1642.0106 1679.3705 1702.0558 3033.1271 3037.4101 3039.3026 3046.3002 3091.8124 3091.9331 3110.0091 3122.8223 3151.9273 3153.7401 3153.8796 3156.6007 3162.7671 3164.8941 3165.6327 3166.4231 3171.1132 3177.0507 3184.2705 3188.1211 3199.3397 3200.4797 6.1112 6.1623 3.7174 5.5760 6.5710 4.7618 4.9718 4.1907 2.4747 2.2145 1.9438 1.5715 3.2970 2.9110 4.5935 1.9165 3.1355 3.3198 1.7682 3.3871 5.1284 4.9705 5.3947 4.1822 3.6423 3.5715 3.9185 3.7144 3.7156 3.7323 5.4371 6.3082 6.3140 2.9695 7.5440 3.3549 4.5473 2.9629 4.0981 4.4215 2.9478 4.4959 5.3594 5.5483 7.0730 5.9525 4.8627 4.3868 3.6817 1.4977 4.4179 6.5399 3.0796 1.3689 1.3782 4.6014 4.5743 3.9194 1.4041 1.9839 5.4052 4.7367 1.5972 1.3473 1.4325 1.3671 1.1168 1.3380 7.4629 2.0582 4.0188 2.4904 1.8740 2.6134 4.1920 2.6952 2.9621 3.2717 2.1048 1.4191 1.2779 1.2653 1.1123 1.6512 1.5811 1.4860 1.7216 2.4790 1.9595 1.6522 2.4217 2.4942 3.0774 2.5209 1.9549 1.4593 2.3120 1.5968 1.3526 1.4237 1.4362 2.5654 1.1005 1.2080 1.4138 1.2025 1.1553 1.2533 1.0489 1.0484 1.1116 1.0433 2.2340 2.4083 6.2439 5.9146 5.4717 6.2213 5.6958 7.5281 4.9596 8.5380 1.0317 1.0619 1.0432 1.0300 1.0984 1.1021 1.1080 1.1081 1.1045 1.0914 1.1064 1.0875 1.0923 1.0974 1.0873 1.0885 1.0900 1.0930 1.0884 1.0981 1.0946 1.0953 0.0008 0.0011 0.0018 0.0049 0.0100 0.0095 0.0122 0.0134 0.0095 0.0096 0.0094 0.0090 0.0260 0.0262 0.0531 0.0273 0.0491 0.0612 0.0343 0.0813 0.1472 0.1857 0.2210 0.1807 0.1853 0.2062 0.2296 0.2406 0.2565 0.3011 0.4653 0.5612 0.6081 0.3068 0.8251 0.4055 0.6173 0.4330 0.6332 0.6977 0.5394 0.8460 1.1977 1.3115 1.7278 1.5121 1.4332 1.3329 1.1463 0.4968 1.5253 2.3358 1.1533 0.5560 0.5612 1.9270 1.9736 1.7297 0.6499 0.9314 2.7331 2.4438 0.8569 0.7427 0.7934 0.7821 0.6490 0.7925 4.4516 1.2642 2.4790 1.5600 1.2156 1.7024 2.7970 1.8747 2.0941 2.4285 1.6146 1.0916 1.0312 1.0230 0.9213 1.4006 1.3667 1.2883 1.4936 2.2344 1.8502 1.6201 2.3903 2.4944 3.1376 2.5720 2.0114 1.5235 2.4855 1.7622 1.5638 1.6539 1.6895 3.1155 1.3908 1.5315 1.8035 1.5368 1.4795 1.6072 1.3496 1.3568 1.4405 1.3570 3.0383 3.2776 9.4031 8.9756 8.4950 9.7517 8.9992 11.9588 8.2412 14.5732 5.5920 5.7722 5.6776 5.6314 6.1866 6.2079 6.3139 6.3670 6.4652 6.3954 6.4839 6.3841 6.4375 6.4764 6.4198 6.4302 6.4579 6.4998 6.5024 6.5761 6.6011 6.6105 0.3888 0.1041 0.0616 0.1008 1.3436 3.7921 1.7516 0.4353 2.5939 3.9283 7.3308 2.1770 2.7312 0.4501 0.7567 0.0195 1.1849 0.9732 0.3553 0.1082 3.0444 18.8894 3.7142 0.6033 3.3561 21.0398 29.5282 1.0898 4.0739 10.3172 5.8822 4.4704 6.2579 0.1498 81.4738 4.4037 5.0715 19.1514 14.5458 14.9202 9.4307 20.1404 8.2181 9.8344 0.3470 15.4407 2.9251 7.6338 1.4883 77.6627 19.3229 40.4893 36.0183 41.9946 36.8605 43.4681 111.7509 3.4072 0.7856 10.3915 1.7572 163.8554 10.6767 2.1018 35.0524 0.5508 71.8775 0.2233 64.2766 119.8057 107.6592 213.4854 21.3914 48.5772 123.9051 23.2042 85.4254 614.4259 651.5499 22.0769 1.4758 4.4223 0.2513 23.9664 231.3664 10.2500 14.0903 6.7727 317.4866 155.6855 1.6380 51.2308 49.3186 8.6904 7.1092 1.8796 30.6174 21.0200 24.2344 26.1737 51.1926 17.6711 18.4503 9.0897 1.9844 67.2957 8.2717 17.7767 15.7855 13.0658 10.1329 19.1958 123.8664 28.5807 2.4401 17.0894 15.3704 536.8599 8.0806 59.3635 2.9125 503.8019 81.3384 97.8980 9.0637 43.2226 12.9231 12.2286 33.4123 26.5370 11.2342 9.1470 17.6978 8.3471 2.7756 3.2091 9.6962 4.7908 9.6325 28.5025 2.8260 22.0487 3.1201 2.3843 -0.07 -0.04 0.14 -0.05 0.01 -0.03 0.10 -0.04 0.06 0.09 0.11 -0.10 0.17 0.02 0.04 -0.04 0.00 -0.04 -0.04 0.01 0.01 0.02 0.02 -0.00 -0.05 0.01 0.00 -0.10 -0.00 0.02 0.02 0.02 0.00 0.09 0.04 -0.01 -0.10 -0.01 0.02 -0.04 0.01 0.01 0.13 0.01 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Gaussian 16 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octano #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 enoxystrobin CONF35 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2680.2355011709 50 50 50 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 -0.0584056017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.488473 0.000000 12.783530 3.223914 0.000000 8.639346 4.122149 4.690323 0.000000 11.720306 3.598348 2.250890 4.128231 0.000000 9.148058 1.397599 4.328034 3.560626 4.349912 0.000000 11.255972 2.490857 3.090537 3.894342 4.438311 2.897766 0.000000 10.975227 3.000919 2.761034 2.863680 3.733095 3.269329 1.409681 0.000000 11.349299 1.432956 3.078568 4.600120 4.275375 2.315287 1.515478 2.585031 0.000000 11.770307 3.692964 4.223632 4.824381 5.786933 3.924635 1.399211 2.420188 2.483607 0.000000 11.229486 4.375528 3.759529 3.096908 4.718622 4.458362 2.419777 1.402569 3.844693 2.762231 0.000000 10.664806 2.836493 2.335369 2.356708 2.402938 3.171355 2.555447 1.490214 3.084818 3.815369 2.476048 0.000000 12.023499 4.882752 4.930102 4.978108 6.460628 4.971006 2.437321 2.813578 3.788600 1.392205 2.405009 4.301819 0.000000 11.755926 5.158646 4.738364 4.226246 6.007046 5.191277 2.811728 2.439985 4.323973 2.405623 1.391376 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5.673676 5.604429 7.985576 1.088518 7.162607 6.862733 7.194127 4.400903 7.178375 5.921123 3.531883 4.472005 3.814092 3.786445 5.434553 5.931230 4.617729 5.741145 5.223733 6.522763 8.153048 8.737613 8.220742 1.786976 0.000000 7.214205 5.041167 6.075323 2.093809 4.801259 4.248736 5.640934 4.783955 5.954026 6.667618 5.186821 3.924411 6.969966 6.300478 4.824104 2.629057 3.584633 3.503846 3.016598 3.146533 4.127604 4.290981 3.747510 5.156707 5.293950 5.652009 7.159581 1.092119 6.665538 6.589318 7.443893 4.911854 7.920030 6.843661 2.444083 3.144368 3.608650 4.128065 4.411663 4.494861 3.018688 4.400974 5.828393 6.041321 7.147797 8.042118 7.350491 1.795010 1.781956 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8749,.9309,.24;-2.2705,-.8888,-1.7011;-4.7422,-1.122,.3556;-.6247,.6318,1.7588;-3.2744,-2.5075,1.3518;-.9855,-.342,-1.647;-3.3086,1.2614,-.9918;-3.0981,1.0958,.3922;-3.2217,.1386,-2.0059;-3.6597,2.5256,-1.478;-3.2373,2.2095,1.2334;-2.7016,-.1982,1.016;-3.8122,3.6184,-.629;-3.5951,3.4595,.738;-3.5582,-1.3899,.9417;-1.5286,-.3488,1.6695;3.649,-.6655,-.4081;-.1022,-1.1631,-1.1824;2.3108,-1.2308,-.5952;1.2317,-.5826,-1.0721;3.9459,.6973,-.5948;4.6932,-1.517,-.0089;-.3687,-2.5784,-.7543;5.2308,1.1872,-.401;5.9864,-1.0422,.1889;6.2409,.3096,-.0111;-5.6384,-2.2367,.1683;.5819,.3175,2.4858;-4.1705,-.4008,-2.0582;-3.0022,.5511,-2.9954;-3.8077,2.6552,-2.5457;-3.0675,2.0809,2.2966;-4.0862,4.5863,-1.0344;-3.7006,4.3007,1.4144;-1.2733,-1.2954,2.1372;2.2167,-2.274,-.3077;1.2999,.4557,-1.3813;3.1673,1.3912,-.888;4.4907,-2.5714,.1473;.167,-3.2697,-1.4127;-.0008,-2.7432,.261;-1.4281,-2.8168,-.7827;5.445,2.2388,-.5465;6.7796,-1.7133,.4939;-5.17,-3.001,-.4548;-6.5121,-1.8232,-.3323;-5.9224,-2.6671,1.1303;.3548,.1688,3.5449;1.239,1.1767,2.3635;1.0602,-.5717,2.0697; 0.3223442 0.0702219 0.0655770 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= 756 RedAO= T EigKep= 1.05D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.78D-07 NBFU= 751 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= 760 757 759 759 760 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78782721812 -1667.78782722 1 1.661620323896e+03 -9.270241362642e+03 3.260654322403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.31349 0.31667 0.31943 0.32191 0.32668 0.33265 0.33612 0.33840 0.34071 0.34395 0.34508 0.34712 0.35092 0.35696 0.35910 0.36534 0.36562 0.37229 0.37448 0.37779 0.38319 0.38862 0.39333 0.39781 0.40009 0.40468 0.40591 0.41640 0.41829 0.42450 0.43401 0.44729 0.44881 0.45382 0.45615 0.45735 0.46043 0.46252 0.46719 0.47592 0.47979 0.48799 0.49275 0.49884 0.50645 0.51047 0.51219 0.51475 0.52696 0.53086 0.53370 0.53925 0.54810 0.55029 0.55400 0.55650 0.56054 0.56237 0.56669 0.56955 0.57460 0.57895 0.57969 0.58236 0.58617 0.59020 0.59779 0.60214 0.61143 0.61413 0.61765 0.62210 0.62900 0.63553 0.63995 0.64669 0.65070 0.65368 0.65753 0.65998 0.66521 0.66888 0.67275 0.67417 0.68510 0.68613 0.68821 0.69146 0.69604 0.69883 0.70383 0.70832 0.71278 0.71788 0.72006 0.72267 0.72455 0.73167 0.73352 0.74188 0.74495 0.74667 0.75257 0.75375 0.75749 0.76164 0.77170 0.77319 0.77973 0.78219 0.78605 0.79240 0.79722 0.79954 0.80920 0.81691 0.82263 0.82915 0.83340 0.84174 0.84251 0.84502 0.84802 0.85230 0.86017 0.86217 0.86321 0.86861 0.87150 0.87714 0.88636 0.89089 0.90994 0.91454 0.91656 0.92264 0.92661 0.93041 0.93544 0.94133 0.94833 0.95965 0.96474 0.96868 0.97438 0.98971 0.99288 0.99771 1.00301 1.01255 1.01704 1.02628 1.03141 1.03437 1.04292 1.04940 1.05864 1.06737 1.06876 1.07523 1.07662 1.07979 1.08465 1.09114 1.09641 1.10010 1.10646 1.11316 1.12258 1.12354 1.13361 1.13582 1.15269 1.16083 1.17118 1.18044 1.18547 1.19170 1.20992 1.21409 1.21951 1.22788 1.23709 1.24290 1.24863 1.25389 1.27454 1.28443 1.29345 1.30571 1.31672 1.32417 1.32674 1.34126 1.34533 1.37750 1.38704 1.39332 1.39956 1.41871 1.42625 1.43369 1.44336 1.45185 1.45432 1.45967 1.46758 1.47836 1.48483 1.48896 1.49780 1.50273 1.51033 1.51901 1.52587 1.52908 1.53927 1.54366 1.55007 1.55204 1.55784 1.56485 1.57068 1.57340 1.57900 1.58084 1.58389 1.58794 1.59301 1.60545 1.61512 1.61829 1.62698 1.63373 1.64213 1.64444 1.64885 1.65517 1.66718 1.67415 1.68576 1.69507 1.69909 1.70565 1.71633 1.71668 1.72312 1.73040 1.73174 1.73808 1.74818 1.74897 1.75812 1.76054 1.76594 1.77288 1.78153 1.78937 1.79220 1.79983 1.80832 1.81875 1.83149 1.83838 1.84738 1.85413 1.86120 1.86456 1.86699 1.88067 1.89540 1.89680 1.90749 1.91246 1.91462 1.91629 1.92181 1.93124 1.93941 1.94516 1.95377 1.95954 1.96554 1.96979 1.97759 1.98534 1.99011 1.99425 2.00321 2.01253 2.02787 2.03948 2.05124 2.05522 2.05676 2.06073 2.07384 2.07516 2.08608 2.09805 2.09951 2.11676 2.12121 2.14018 2.14229 2.15027 2.15603 2.16624 2.17690 2.18457 2.20394 2.21234 2.21982 2.22781 2.24566 2.24920 2.25513 2.26492 2.27009 2.27833 2.29357 2.30622 2.31757 2.32099 2.34623 2.36259 2.37040 2.39219 2.40522 2.41280 2.41450 2.42716 2.43432 2.44668 2.46117 2.46515 2.49069 2.49940 2.50793 2.51962 2.53098 2.53857 2.53906 2.54168 2.55574 2.56409 2.57313 2.58337 2.59680 2.61202 2.61386 2.61733 2.62345 2.62793 2.63319 2.65196 2.65380 2.66196 2.66335 2.67164 2.68115 2.70051 2.70745 2.71218 2.71707 2.71986 2.73180 2.73724 2.74335 2.75353 2.75890 2.75993 2.76942 2.77563 2.77643 2.78822 2.79040 2.79277 2.79886 2.80747 2.81502 2.82457 2.83606 2.84117 2.84718 2.85637 2.86010 2.86481 2.86849 2.88380 2.88788 2.90304 2.90998 2.92138 2.93080 2.93853 2.95100 2.95366 2.97191 2.98799 3.00429 3.01919 3.03038 3.03438 3.05158 3.05720 3.06496 3.07910 3.08838 3.09354 3.11269 3.11666 3.13110 3.13536 3.14031 3.16104 3.19332 3.19407 3.20628 3.22317 3.22817 3.23474 3.24577 3.25513 3.25941 3.29504 3.32958 3.34603 3.36035 3.37435 3.37631 3.40918 3.42946 3.44009 3.44685 3.46519 3.50098 3.55368 3.56037 3.58419 3.59393 3.60490 3.60723 3.62043 3.66232 3.67430 3.77034 3.79622 3.79842 3.80279 3.81821 3.82742 3.85161 3.85690 3.86477 3.88654 3.94678 3.99948 4.01694 4.03058 4.04499 4.04938 4.07345 4.08613 4.10333 4.13040 4.14676 4.14971 4.17184 4.20641 4.30856 4.33682 4.36811 4.40523 4.43261 4.58634 4.80204 4.83243 4.85978 5.07948 5.10273 5.11408 5.19421 5.24937 5.41202 5.43509 5.51382 5.65179 5.78596 5.80329 5.90051 9.77326 23.55557 23.63958 23.77307 23.82001 23.86628 23.88864 23.91942 23.92608 23.93464 23.94194 23.94443 23.97422 23.99345 24.02326 24.02593 24.06050 24.09661 24.09962 24.16821 24.18689 24.21524 24.22692 25.82304 26.12249 26.58629 35.59438 49.92071 49.95188 49.98278 50.05484 215.76417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.364483 0.167970 -0.079612 -0.002691 -0.358429 -0.384974 0.373019 -0.061960 -0.446552 -0.081821 0.037487 0.319413 -0.149879 -0.444159 -0.238621 -0.569611 1.386095 -0.077786 0.099295 -0.538595 -0.907759 -0.397183 -0.822662 -0.845654 -0.544877 0.815725 -0.218145 -0.249417 0.218218 0.174949 0.150698 0.147529 0.157101 0.157761 0.185126 0.164209 0.161467 0.171410 0.162918 0.191621 0.189088 0.192411 0.178649 0.179682 0.180715 0.178073 0.177472 0.178125 0.181223 0.178455 -0.00000 0.1657 -0.4998 0.8869 1.0315 -180.1016 -163.3744 -166.3274 -10.6018 11.6483 1.5461 -10.1671 6.5600 3.6071 -10.6018 11.6483 1.5461 -293.1429 19.9886 29.4841 12.7053 -76.0475 -35.8733 -31.4744 16.8921 -17.6987 -22.0834 -17858.2835 -2852.5965 -1502.0576 72.8852 227.2806 -113.7788 57.0536 76.2312 -4.1163 -3041.7570 -3107.8482 -759.8351 -35.2943 69.5460 -28.1644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-05-01T00:00:00.000 0 Wavefunction enoxystrobin CONF35 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7878272 RMSD=4.868e-09 Dipole=0.1500538,-0.3747715,0.0414072 Quadrupole=-0.8026689,-3.388179,4.1908478,-12.2274166,-3.4839404,-2.4530915 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2337449579 2.0377083258 2.3216406064 0 -2.1398328632 0.4138486423 -2.0950539257 0 -4.2428460101 -1.983149604 -1.6203381452 0 -0.6630565332 -1.3255166048 1.3379991038 0 -2.3599470383 -3.1744063911 -1.9398750975 0 -1.0588025574 0.9386066695 -1.3814109398 0 -3.6637323658 0.6679260257 -0.1412009232 0 -3.2855138817 -0.5201312499 0.5165755835 0 -3.3639215977 0.9671877581 -1.5962708487 0 -4.3972609199 1.6290950977 0.5629867736 0 -3.6491453408 -0.6919752773 1.8602430259 0 -2.4872468825 -1.6005599979 -0.1285459273 0 -4.7670385928 1.4372058542 1.8913982965 0 -4.3860574212 0.2681357834 2.546591459 0 -2.9811975148 -2.3349633611 -1.3016603272 0 -1.2624086438 -1.9519932044 0.3207140185 0 3.5779558098 0.8054469497 -0.1163374338 0 0.0580219453 0.3404192298 -1.6368840672 0 2.4387187447 0.3700328682 -0.9273476656 0 1.1817102876 0.8465336967 -0.8561367735 0 3.4646247286 1.7153095247 0.9512101551 0 4.8508842504 0.2834086913 -0.4026075458 0 0.2378513344 -0.7899338041 -2.6102049672 0 4.5745668055 2.0949692456 1.6944044894 0 5.9733881108 0.65405028 0.3319624218 0 5.8212595448 1.5596392697 1.3753604319 0 -4.8067179342 -2.5938166307 -2.7993171357 0 0.6464295345 -1.8129088613 1.6996979635 0 -4.1254512983 0.5217630622 -2.2408616461 0 -3.3624647921 2.0494930377 -1.7578325465 0 -4.6757467958 2.5498805783 0.0596197321 0 -3.3505519734 -1.6035249001 2.3659761765 0 -5.3368411405 2.1995172534 2.4115179631 0 -4.6571945965 0.104193848 3.5838188242 0 -0.7105265713 -2.759803997 -0.1515185869 0 2.6664436756 -0.4163197942 -1.6411397838 0 0.9285685906 1.6425538332 -0.162872736 0 2.4995121899 2.1305879061 1.2153309791 0 4.9657282954 -0.4240377889 -1.2172051945 0 0.8801043002 -0.4668584229 -3.4356650636 0 0.7313882237 -1.6343408935 -2.1236871352 0 -0.7109916955 -1.1291028023 -3.0159585981 0 4.4727787644 2.7948125477 2.5146250097 0 6.9472310739 0.2437637262 0.0955200111 0 -4.2051514805 -2.3523182322 -3.6776877356 0 -5.80423432 -2.1687658819 -2.8950213688 0 -4.8673076809 -3.6769452205 -2.6792466578 0 0.5709180574 -2.8220875957 2.1134337203 0 1.0236255835 -1.1278642066 2.4568693231 0 1.3118795113 -1.8044926421 0.8337705865 Gaussian 16 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2337,2.0377,2.3216;-2.1398,.4138,-2.0951;-4.2428,-1.9831,-1.6203;-.6631,-1.3255,1.338;-2.3599,-3.1744,-1.9399;-1.0588,.9386,-1.3814;-3.6637,.6679,-.1412;-3.2855,-.5201,.5166;-3.3639,.9672,-1.5963;-4.3973,1.6291,.563;-3.6491,-.692,1.8602;-2.4872,-1.6006,-.1285;-4.767,1.4372,1.8914;-4.3861,.2681,2.5466;-2.9812,-2.335,-1.3017;-1.2624,-1.952,.3207;3.578,.8054,-.1163;.058,.3404,-1.6369;2.4387,.37,-.9273;1.1817,.8465,-.8561;3.4646,1.7153,.9512;4.8509,.2834,-.4026;.2379,-.7899,-2.6102;4.5746,2.095,1.6944;5.9734,.6541,.332;5.8213,1.5596,1.3754;-4.8067,-2.5938,-2.7993;.6464,-1.8129,1.6997;-4.1255,.5218,-2.2409;-3.3625,2.0495,-1.7578;-4.6757,2.5499,.0596;-3.3506,-1.6035,2.366;-5.3368,2.1995,2.4115;-4.6572,.1042,3.5838;-.7105,-2.7598,-.1515;2.6664,-.4163,-1.6411;.9286,1.6426,-.1629;2.4995,2.1306,1.2153;4.9657,-.424,-1.2172;.8801,-.4669,-3.4357;.7314,-1.6343,-2.1237;-.711,-1.1291,-3.016;4.4728,2.7948,2.5146;6.9472,.2438,.0955;-4.2052,-2.3523,-3.6777;-5.8042,-2.1688,-2.895;-4.8673,-3.6769,-2.6792;.5709,-2.8221,2.1134;1.0236,-1.1279,2.4569;1.3119,-1.8045,.8338; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octano #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 enoxystrobin CONF35 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2680.2355011709 50 50 50 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 -0.0584056017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.488473 0.000000 12.783530 3.223914 0.000000 8.639346 4.122149 4.690323 0.000000 11.720306 3.598348 2.250890 4.128231 0.000000 9.148058 1.397599 4.328034 3.560626 4.349912 0.000000 11.255972 2.490857 3.090537 3.894342 4.438311 2.897766 0.000000 10.975227 3.000919 2.761034 2.863680 3.733095 3.269329 1.409681 0.000000 11.349299 1.432956 3.078568 4.600120 4.275375 2.315287 1.515478 2.585031 0.000000 11.770307 3.692964 4.223632 4.824381 5.786933 3.924635 1.399211 2.420188 2.483607 0.000000 11.229486 4.375528 3.759529 3.096908 4.718622 4.458362 2.419777 1.402569 3.844693 2.762231 0.000000 10.664806 2.836493 2.335369 2.356708 2.402938 3.171355 2.555447 1.490214 3.084818 3.815369 2.476048 0.000000 12.023499 4.882752 4.930102 4.978108 6.460628 4.971006 2.437321 2.813578 3.788600 1.392205 2.405009 4.301819 0.000000 11.755926 5.158646 4.738364 4.226246 6.007046 5.191277 2.811728 2.439985 4.323973 2.405623 1.391376 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6.235951 5.567848 4.059820 6.859693 6.565413 2.693710 4.997051 9.898627 6.440855 8.533768 7.770213 10.567768 10.738284 5.865343 11.899278 12.055936 12.574066 1.091447 7.283618 4.286220 5.992132 6.805251 5.661616 7.789041 7.318958 4.950696 8.274464 8.259624 10.157028 10.459807 6.626430 5.985505 4.886700 12.493885 12.753612 1.786049 1.788574 0.000000 8.249499 5.960774 6.149569 2.088951 5.014321 5.386348 5.932608 4.766658 6.603293 6.848337 4.733964 3.983839 6.832617 5.857364 4.951533 2.707766 5.212788 4.932484 4.787971 4.759222 5.505658 5.855995 5.152994 6.354702 6.666623 6.878253 7.287400 1.093307 7.224757 7.361420 7.784837 4.114195 7.759316 6.169142 2.603073 4.927045 5.024192 5.390274 6.013165 6.036158 4.403372 5.551590 6.850915 7.357227 7.521211 8.133512 7.298963 0.000000 6.971708 5.753638 6.714973 2.033675 5.913397 4.831067 5.652093 4.764742 6.329910 6.369743 4.730830 4.385663 6.358548 5.587623 5.623366 3.235475 4.108977 4.455004 3.962210 3.859954 4.038456 4.981587 5.138762 4.855635 5.673676 5.604429 7.985576 1.088518 7.162607 6.862733 7.194127 4.400903 7.178375 5.921123 3.531883 4.472005 3.814092 3.786445 5.434553 5.931230 4.617729 5.741145 5.223733 6.522763 8.153048 8.737613 8.220742 1.786976 0.000000 7.214205 5.041167 6.075323 2.093809 4.801259 4.248736 5.640934 4.783955 5.954026 6.667618 5.186821 3.924411 6.969966 6.300478 4.824104 2.629057 3.584633 3.503846 3.016598 3.146533 4.127604 4.290981 3.747510 5.156707 5.293950 5.652009 7.159581 1.092119 6.665538 6.589318 7.443893 4.911854 7.920030 6.843661 2.444083 3.144368 3.608650 4.128065 4.411663 4.494861 3.018688 4.400974 5.828393 6.041321 7.147797 8.042118 7.350491 1.795010 1.781956 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8749,.9309,.24;-2.2705,-.8888,-1.7011;-4.7422,-1.122,.3556;-.6247,.6318,1.7588;-3.2744,-2.5075,1.3518;-.9855,-.342,-1.647;-3.3086,1.2614,-.9918;-3.0981,1.0958,.3922;-3.2217,.1386,-2.0059;-3.6597,2.5256,-1.478;-3.2373,2.2095,1.2334;-2.7016,-.1982,1.016;-3.8122,3.6184,-.629;-3.5951,3.4595,.738;-3.5582,-1.3899,.9417;-1.5286,-.3488,1.6695;3.649,-.6655,-.4081;-.1022,-1.1631,-1.1824;2.3108,-1.2308,-.5952;1.2317,-.5826,-1.0721;3.9459,.6973,-.5948;4.6932,-1.517,-.0089;-.3687,-2.5784,-.7543;5.2308,1.1872,-.401;5.9864,-1.0422,.1889;6.2409,.3096,-.0111;-5.6384,-2.2367,.1683;.5819,.3175,2.4858;-4.1705,-.4008,-2.0582;-3.0022,.5511,-2.9954;-3.8077,2.6552,-2.5457;-3.0675,2.0809,2.2966;-4.0862,4.5863,-1.0344;-3.7006,4.3007,1.4144;-1.2733,-1.2954,2.1372;2.2167,-2.274,-.3077;1.2999,.4557,-1.3813;3.1673,1.3912,-.888;4.4907,-2.5714,.1473;.167,-3.2697,-1.4127;-.0008,-2.7432,.261;-1.4281,-2.8168,-.7827;5.445,2.2388,-.5465;6.7796,-1.7133,.4939;-5.17,-3.001,-.4548;-6.5121,-1.8232,-.3323;-5.9224,-2.6671,1.1303;.3548,.1688,3.5449;1.239,1.1767,2.3635;1.0602,-.5717,2.0697; 0.3223442 0.0702219 0.0655770 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= 756 RedAO= T EigKep= 1.05D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.78D-07 NBFU= 751 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= 760 757 759 759 760 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78782721812 -1667.78782722 1 1.661620323896e+03 -9.270241362642e+03 3.260654322403e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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 3.7633 329.46 0.6755 0.000 104 106 -0.29648 105 106 0.63174 -1667.64953012 2 Singlet-A 3.9048 317.52 0.3439 0.000 104 106 0.63692 105 106 0.28873 3 Singlet-A 4.2134 294.26 0.0697 0.000 105 107 0.69216 4 Singlet-A 4.3919 282.30 0.0204 0.000 99 106 -0.13630 103 106 0.68103 5 Singlet-A 4.4609 277.93 0.0339 0.000 100 106 -0.35992 105 108 0.58412 6 Singlet-A 4.6000 269.53 0.2210 0.000 102 107 0.15639 103 107 -0.11485 104 107 0.66120 7 Singlet-A 4.7290 262.18 0.0113 0.000 102 106 0.68279 103 106 0.10136 8 Singlet-A 4.8446 255.92 0.0123 0.000 103 107 0.56941 103 109 0.12537 104 110 -0.31015 105 110 0.15839 9 Singlet-A 4.9104 252.50 0.0005 0.000 99 106 -0.27681 100 106 -0.12938 101 106 0.36113 102 107 0.10024 104 109 -0.14125 105 109 0.43097 105 110 0.11135 105 111 -0.16778 10 Singlet-A 4.9477 250.59 0.0072 0.000 99 106 0.60146 99 111 0.10004 101 106 0.15281 102 106 -0.10868 103 106 0.11548 105 109 0.24506 PT82116.200S Sun May 1 14:16:20 2022 -101.55951 -19.17256 -19.16969 -19.16878 -19.10931 -14.36103 -10.30537 -10.24554 -10.24296 -10.22254 -10.22128 -10.22049 -10.21663 -10.19673 -10.19089 -10.19028 -10.18991 -10.18727 -10.18705 -10.18699 -10.18570 -10.18318 -10.18143 -10.17399 -10.17387 -10.17326 -10.17241 -10.16511 -9.47406 -7.23848 -7.22904 -7.22864 -1.10853 -1.09420 -1.08628 -1.01804 -0.89931 -0.89360 -0.86656 -0.85144 -0.81436 -0.79783 -0.76867 -0.76521 -0.74455 -0.74148 -0.73765 -0.71561 -0.69856 -0.67998 -0.63824 -0.62673 -0.61973 -0.60087 -0.59845 -0.58064 -0.55746 -0.54676 -0.53149 -0.52399 -0.51402 -0.50382 -0.49607 -0.49136 -0.48468 -0.48012 -0.47706 -0.47268 -0.47038 -0.46538 -0.45233 -0.44673 -0.43889 -0.43508 -0.43317 -0.42468 -0.42145 -0.41755 -0.41083 -0.40693 -0.40504 -0.39867 -0.38501 -0.37930 -0.37534 -0.36680 -0.36527 -0.36192 -0.35899 -0.35595 -0.35528 -0.35332 -0.34505 -0.34056 -0.32249 -0.31096 -0.30981 -0.29376 -0.28540 -0.27256 -0.27094 -0.26167 -0.25045 -0.23242 -0.22023 -0.06900 -0.04377 -0.02804 -0.01818 -0.01657 -0.00262 0.00228 0.00738 0.00952 0.01396 0.01934 0.02398 0.02517 0.03046 0.03702 0.03938 0.04044 0.04316 0.04464 0.05148 0.05221 0.05663 0.05908 0.06198 0.06220 0.06524 0.06760 0.07035 0.07411 0.07862 0.08058 0.08222 0.08579 0.08794 0.09081 0.09236 0.09584 0.10069 0.10173 0.10651 0.10727 0.11111 0.11725 0.11992 0.12092 0.12367 0.12661 0.12812 0.12913 0.13367 0.13707 0.14043 0.14218 0.14435 0.14510 0.14831 0.15020 0.15216 0.15401 0.15863 0.16104 0.16298 0.16451 0.16590 0.16647 0.16986 0.17399 0.17626 0.17708 0.18153 0.18281 0.18665 0.18724 0.18949 0.19455 0.19543 0.19849 0.20075 0.20282 0.20613 0.20788 0.20881 0.21123 0.21349 0.21415 0.21625 0.21949 0.22158 0.22506 0.22611 0.22736 0.22863 0.23203 0.23296 0.23475 0.23702 0.23770 0.24124 0.24440 0.24548 0.24731 0.25317 0.25678 0.25971 0.26088 0.26213 0.26466 0.26925 0.27219 0.27656 0.27802 0.28156 0.28260 0.28383 0.28926 0.29179 0.29636 0.29776 0.30391 0.30432 0.30641 0.31016 0.31142 0.31349 0.31667 0.31943 0.32191 0.32668 0.33265 0.33612 0.33840 0.34071 0.34395 0.34508 0.34712 0.35092 0.35696 0.35910 0.36534 0.36562 0.37229 0.37448 0.37779 0.38319 0.38862 0.39333 0.39781 0.40009 0.40468 0.40591 0.41640 0.41829 0.42450 0.43401 0.44729 0.44881 0.45382 0.45615 0.45735 0.46043 0.46252 0.46719 0.47592 0.47979 0.48799 0.49275 0.49884 0.50645 0.51047 0.51219 0.51475 0.52696 0.53086 0.53370 0.53925 0.54810 0.55029 0.55400 0.55650 0.56054 0.56237 0.56669 0.56955 0.57460 0.57895 0.57969 0.58236 0.58617 0.59020 0.59779 0.60214 0.61143 0.61413 0.61765 0.62210 0.62900 0.63553 0.63995 0.64669 0.65070 0.65368 0.65753 0.65998 0.66521 0.66888 0.67275 0.67417 0.68510 0.68613 0.68821 0.69146 0.69604 0.69883 0.70383 0.70832 0.71278 0.71788 0.72006 0.72267 0.72455 0.73167 0.73352 0.74188 0.74495 0.74667 0.75257 0.75375 0.75749 0.76164 0.77170 0.77319 0.77973 0.78219 0.78605 0.79240 0.79722 0.79954 0.80920 0.81691 0.82263 0.82915 0.83340 0.84174 0.84251 0.84502 0.84802 0.85230 0.86017 0.86217 0.86321 0.86861 0.87150 0.87714 0.88636 0.89089 0.90994 0.91454 0.91656 0.92264 0.92661 0.93041 0.93544 0.94133 0.94833 0.95965 0.96474 0.96868 0.97438 0.98971 0.99288 0.99771 1.00301 1.01255 1.01704 1.02628 1.03141 1.03437 1.04292 1.04940 1.05864 1.06737 1.06876 1.07523 1.07662 1.07979 1.08465 1.09114 1.09641 1.10010 1.10646 1.11316 1.12258 1.12354 1.13361 1.13582 1.15269 1.16083 1.17118 1.18044 1.18547 1.19170 1.20992 1.21409 1.21951 1.22788 1.23709 1.24290 1.24863 1.25389 1.27454 1.28443 1.29345 1.30571 1.31672 1.32417 1.32674 1.34126 1.34533 1.37750 1.38704 1.39332 1.39956 1.41871 1.42625 1.43369 1.44336 1.45185 1.45432 1.45967 1.46758 1.47836 1.48483 1.48896 1.49780 1.50273 1.51033 1.51901 1.52587 1.52908 1.53927 1.54366 1.55007 1.55204 1.55784 1.56485 1.57068 1.57340 1.57900 1.58084 1.58389 1.58794 1.59301 1.60545 1.61512 1.61829 1.62698 1.63373 1.64213 1.64444 1.64885 1.65517 1.66718 1.67415 1.68576 1.69507 1.69909 1.70565 1.71633 1.71668 1.72312 1.73040 1.73174 1.73808 1.74818 1.74897 1.75812 1.76054 1.76594 1.77288 1.78153 1.78937 1.79220 1.79983 1.80832 1.81875 1.83149 1.83838 1.84738 1.85413 1.86120 1.86456 1.86699 1.88067 1.89540 1.89680 1.90749 1.91246 1.91462 1.91629 1.92181 1.93124 1.93941 1.94516 1.95377 1.95954 1.96554 1.96979 1.97759 1.98534 1.99011 1.99425 2.00321 2.01253 2.02787 2.03948 2.05124 2.05522 2.05676 2.06073 2.07384 2.07516 2.08608 2.09805 2.09951 2.11676 2.12121 2.14018 2.14229 2.15027 2.15603 2.16624 2.17690 2.18457 2.20394 2.21234 2.21982 2.22781 2.24566 2.24920 2.25513 2.26492 2.27009 2.27833 2.29357 2.30622 2.31757 2.32099 2.34623 2.36259 2.37040 2.39219 2.40522 2.41280 2.41450 2.42716 2.43432 2.44668 2.46117 2.46515 2.49069 2.49940 2.50793 2.51962 2.53098 2.53857 2.53906 2.54168 2.55574 2.56409 2.57313 2.58337 2.59680 2.61202 2.61386 2.61733 2.62345 2.62793 2.63319 2.65196 2.65380 2.66196 2.66335 2.67164 2.68115 2.70051 2.70745 2.71218 2.71707 2.71986 2.73180 2.73724 2.74335 2.75353 2.75890 2.75993 2.76942 2.77563 2.77643 2.78822 2.79040 2.79277 2.79886 2.80747 2.81502 2.82457 2.83606 2.84117 2.84718 2.85637 2.86010 2.86481 2.86849 2.88380 2.88788 2.90304 2.90998 2.92138 2.93080 2.93853 2.95100 2.95366 2.97191 2.98799 3.00429 3.01919 3.03038 3.03438 3.05158 3.05720 3.06496 3.07910 3.08838 3.09354 3.11269 3.11666 3.13110 3.13536 3.14031 3.16104 3.19332 3.19407 3.20628 3.22317 3.22817 3.23474 3.24577 3.25513 3.25941 3.29504 3.32958 3.34603 3.36035 3.37435 3.37631 3.40918 3.42946 3.44009 3.44685 3.46519 3.50098 3.55368 3.56037 3.58419 3.59393 3.60490 3.60723 3.62043 3.66232 3.67430 3.77034 3.79622 3.79842 3.80279 3.81821 3.82742 3.85161 3.85690 3.86477 3.88654 3.94678 3.99948 4.01694 4.03058 4.04499 4.04938 4.07345 4.08613 4.10333 4.13040 4.14676 4.14971 4.17184 4.20641 4.30856 4.33682 4.36811 4.40523 4.43261 4.58634 4.80204 4.83243 4.85978 5.07948 5.10273 5.11408 5.19421 5.24937 5.41202 5.43509 5.51382 5.65179 5.78596 5.80329 5.90051 9.77326 23.55557 23.63958 23.77307 23.82001 23.86628 23.88864 23.91942 23.92608 23.93464 23.94194 23.94443 23.97422 23.99345 24.02326 24.02593 24.06050 24.09661 24.09962 24.16821 24.18689 24.21524 24.22692 25.82304 26.12249 26.58629 35.59438 49.92071 49.95188 49.98278 50.05484 215.76417 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.364483 0.167970 -0.079612 -0.002691 -0.358429 -0.384974 0.373019 -0.061960 -0.446552 -0.081821 0.037487 0.319413 -0.149879 -0.444159 -0.238621 -0.569611 1.386095 -0.077786 0.099295 -0.538595 -0.907759 -0.397183 -0.822662 -0.845654 -0.544877 0.815725 -0.218145 -0.249417 0.218218 0.174949 0.150698 0.147529 0.157101 0.157761 0.185126 0.164209 0.161467 0.171410 0.162918 0.191621 0.189088 0.192411 0.178649 0.179682 0.180715 0.178073 0.177472 0.178125 0.181223 0.178455 -0.00000 0.1657 -0.4998 0.8869 1.0315 -180.1016 -163.3744 -166.3274 -10.6018 11.6483 1.5461 -10.1671 6.5600 3.6071 -10.6018 11.6483 1.5461 -293.1429 19.9886 29.4841 12.7053 -76.0475 -35.8733 -31.4744 16.8921 -17.6987 -22.0834 -17858.2835 -2852.5965 -1502.0576 72.8852 227.2806 -113.7788 57.0536 76.2312 -4.1163 -3041.7570 -3107.8482 -759.8351 -35.2943 69.5460 -28.1644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-05-01T00:00:00.000 0 Electronic spectrum enoxystrobin CONF35 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7878272 RMSD=4.051e-09 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2337449579 2.0377083258 2.3216406064 0 -2.1398328632 0.4138486423 -2.0950539257 0 -4.2428460101 -1.983149604 -1.6203381452 0 -0.6630565332 -1.3255166048 1.3379991038 0 -2.3599470383 -3.1744063911 -1.9398750975 0 -1.0588025574 0.9386066695 -1.3814109398 0 -3.6637323658 0.6679260257 -0.1412009232 0 -3.2855138817 -0.5201312499 0.5165755835 0 -3.3639215977 0.9671877581 -1.5962708487 0 -4.3972609199 1.6290950977 0.5629867736 0 -3.6491453408 -0.6919752773 1.8602430259 0 -2.4872468825 -1.6005599979 -0.1285459273 0 -4.7670385928 1.4372058542 1.8913982965 0 -4.3860574212 0.2681357834 2.546591459 0 -2.9811975148 -2.3349633611 -1.3016603272 0 -1.2624086438 -1.9519932044 0.3207140185 0 3.5779558098 0.8054469497 -0.1163374338 0 0.0580219453 0.3404192298 -1.6368840672 0 2.4387187447 0.3700328682 -0.9273476656 0 1.1817102876 0.8465336967 -0.8561367735 0 3.4646247286 1.7153095247 0.9512101551 0 4.8508842504 0.2834086913 -0.4026075458 0 0.2378513344 -0.7899338041 -2.6102049672 0 4.5745668055 2.0949692456 1.6944044894 0 5.9733881108 0.65405028 0.3319624218 0 5.8212595448 1.5596392697 1.3753604319 0 -4.8067179342 -2.5938166307 -2.7993171357 0 0.6464295345 -1.8129088613 1.6996979635 0 -4.1254512983 0.5217630622 -2.2408616461 0 -3.3624647921 2.0494930377 -1.7578325465 0 -4.6757467958 2.5498805783 0.0596197321 0 -3.3505519734 -1.6035249001 2.3659761765 0 -5.3368411405 2.1995172534 2.4115179631 0 -4.6571945965 0.104193848 3.5838188242 0 -0.7105265713 -2.759803997 -0.1515185869 0 2.6664436756 -0.4163197942 -1.6411397838 0 0.9285685906 1.6425538332 -0.162872736 0 2.4995121899 2.1305879061 1.2153309791 0 4.9657282954 -0.4240377889 -1.2172051945 0 0.8801043002 -0.4668584229 -3.4356650636 0 0.7313882237 -1.6343408935 -2.1236871352 0 -0.7109916955 -1.1291028023 -3.0159585981 0 4.4727787644 2.7948125477 2.5146250097 0 6.9472310739 0.2437637262 0.0955200111 0 -4.2051514805 -2.3523182322 -3.6776877356 0 -5.80423432 -2.1687658819 -2.8950213688 0 -4.8673076809 -3.6769452205 -2.6792466578 0 0.5709180574 -2.8220875957 2.1134337203 0 1.0236255835 -1.1278642066 2.4568693231 0 1.3118795113 -1.8044926421 0.8337705865 Gaussian 16 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2337,2.0377,2.3216;-2.1398,.4138,-2.0951;-4.2428,-1.9831,-1.6203;-.6631,-1.3255,1.338;-2.3599,-3.1744,-1.9399;-1.0588,.9386,-1.3814;-3.6637,.6679,-.1412;-3.2855,-.5201,.5166;-3.3639,.9672,-1.5963;-4.3973,1.6291,.563;-3.6491,-.692,1.8602;-2.4872,-1.6006,-.1285;-4.767,1.4372,1.8914;-4.3861,.2681,2.5466;-2.9812,-2.335,-1.3017;-1.2624,-1.952,.3207;3.578,.8054,-.1163;.058,.3404,-1.6369;2.4387,.37,-.9273;1.1817,.8465,-.8561;3.4646,1.7153,.9512;4.8509,.2834,-.4026;.2379,-.7899,-2.6102;4.5746,2.095,1.6944;5.9734,.6541,.332;5.8213,1.5596,1.3754;-4.8067,-2.5938,-2.7993;.6464,-1.8129,1.6997;-4.1255,.5218,-2.2409;-3.3625,2.0495,-1.7578;-4.6757,2.5499,.0596;-3.3506,-1.6035,2.366;-5.3368,2.1995,2.4115;-4.6572,.1042,3.5838;-.7105,-2.7598,-.1515;2.6664,-.4163,-1.6411;.9286,1.6426,-.1629;2.4995,2.1306,1.2153;4.9657,-.424,-1.2172;.8801,-.4669,-3.4357;.7314,-1.6343,-2.1237;-.711,-1.1291,-3.016;4.4728,2.7948,2.5146;6.9472,.2438,.0955;-4.2052,-2.3523,-3.6777;-5.8042,-2.1688,-2.895;-4.8673,-3.6769,-2.6792;.5709,-2.8221,2.1134;1.0236,-1.1279,2.4569;1.3119,-1.8045,.8338; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/octano #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 enoxystrobin CONF35 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1466 A 1298 A 1298 1883 1466 105 105 2680.2355011709 50 50 50 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 -0.0584056017 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.488473 0.000000 12.783530 3.223914 0.000000 8.639346 4.122149 4.690323 0.000000 11.720306 3.598348 2.250890 4.128231 0.000000 9.148058 1.397599 4.328034 3.560626 4.349912 0.000000 11.255972 2.490857 3.090537 3.894342 4.438311 2.897766 0.000000 10.975227 3.000919 2.761034 2.863680 3.733095 3.269329 1.409681 0.000000 11.349299 1.432956 3.078568 4.600120 4.275375 2.315287 1.515478 2.585031 0.000000 11.770307 3.692964 4.223632 4.824381 5.786933 3.924635 1.399211 2.420188 2.483607 0.000000 11.229486 4.375528 3.759529 3.096908 4.718622 4.458362 2.419777 1.402569 3.844693 2.762231 0.000000 10.664806 2.836493 2.335369 2.356708 2.402938 3.171355 2.555447 1.490214 3.084818 3.815369 2.476048 0.000000 12.023499 4.882752 4.930102 4.978108 6.460628 4.971006 2.437321 2.813578 3.788600 1.392205 2.405009 4.301819 0.000000 11.755926 5.158646 4.738364 4.226246 6.007046 5.191277 2.811728 2.439985 4.323973 2.405623 1.391376 3.775429 1.393251 0.000000 11.687327 2.982170 1.347993 3.655210 1.223901 3.797134 3.290876 2.586930 3.337286 4.603901 3.625355 1.469535 5.254913 4.853741 0.000000 9.597190 3.493282 3.556917 1.336624 2.794485 3.360692 3.583811 2.486271 4.075881 4.765521 3.107138 1.351136 5.122124 4.431781 2.394368 0.000000 4.563661 6.063149 8.438201 4.964100 7.377209 4.808084 7.243037 7.018900 7.099720 8.046363 7.640689 6.525006 8.606338 8.414594 7.368152 5.587810 0.000000 8.369092 2.246303 4.888426 3.485000 4.276959 1.292436 4.024399 4.069050 3.479107 5.133192 5.199887 3.538485 6.077247 6.103813 4.062869 3.291031 3.862415 0.000000 6.027383 4.725314 7.117655 4.198535 6.051071 3.572409 6.160087 5.970272 5.871515 7.108935 6.779426 5.365301 7.810706 7.658734 6.068987 4.543986 1.464645 2.484358 0.000000 6.938609 3.571384 6.165786 3.596554 5.466789 2.303104 4.901158 4.869107 4.607073 5.809581 5.751773 4.469777 6.579168 6.550812 5.258347 3.897493 2.508183 1.458902 1.346178 0.000000 4.023467 6.510259 8.927293 5.141399 8.135928 5.148377 7.287239 7.123937 7.326554 7.871937 7.564859 6.898235 8.289848 8.140809 7.939065 6.015935 1.407250 4.493718 2.528089 3.038581 0.000000 4.022079 7.193853 9.450719 6.001824 8.143449 6.025922 8.527302 8.227487 8.329191 9.395288 8.849993 7.581070 9.954805 9.696345 8.306965 6.549242 1.405283 4.949567 2.470101 3.739737 2.409331 0.000000 9.014499 2.714379 4.741334 4.084948 3.589374 2.485779 4.841869 4.718438 4.133801 6.115972 5.924799 3.773845 7.090381 7.006611 3.802852 3.491625 4.463285 1.502461 3.003556 2.577916 5.419593 5.225478 0.000000 2.732752 7.891091 10.264762 6.265736 9.437255 6.521707 8.560109 8.367013 8.667181 9.054879 8.684699 8.176142 9.366806 9.184570 9.256905 7.234308 2.436162 5.880060 3.796161 4.424401 1.388687 2.784881 6.757176 0.000000 2.731635 8.471863 10.730226 6.998085 9.447899 7.243502 9.648739 9.334884 9.539470 10.418946 9.835679 8.767992 10.881265 10.600548 9.580581 7.690796 2.441719 6.242297 3.763033 4.940527 2.793498 1.391755 6.605893 2.426767 0.000000 1.766101 8.759886 11.082048 7.097315 10.016692 7.437790 9.646771 9.380633 9.672081 10.250997 9.746458 9.015535 10.601573 10.355148 9.990877 7.976352 2.797567 6.616269 4.261362 5.197453 2.399555 2.394068 7.251184 1.393775 1.389933 0.000000 13.879769 4.080970 1.442518 5.991319 2.657520 5.341848 4.360156 4.196353 4.026131 5.413476 5.164153 3.674170 6.184944 6.078360 2.375396 4.765360 9.436955 5.798852 8.048915 7.174485 10.052370 10.358181 5.360731 11.409941 11.686070 12.150433 0.000000 7.655507 5.207864 5.912414 1.443306 4.913091 4.468992 5.302919 4.304792 5.888571 6.211145 4.442323 3.634212 6.317090 5.511252 4.737127 2.358941 4.329852 4.014452 3.857318 3.727124 4.577203 5.147006 4.448447 5.540921 6.027692 6.185317 7.112508 0.000000 12.334742 1.993887 2.583296 5.311202 4.107221 3.211970 2.154791 3.065045 1.092624 3.026819 4.303381 3.413187 4.280799 4.801245 3.217499 4.569262 7.996034 4.230736 6.696019 5.494443 8.320044 9.165729 4.571146 9.677376 10.422259 10.634440 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4.666566 6.184471 4.959464 2.468919 7.055798 6.862132 8.379406 4.299167 0.000000 13.642310 3.797624 2.090549 6.225582 2.664695 5.099273 4.682067 4.668457 4.007379 5.819955 5.808146 4.014068 6.759507 6.755824 2.672802 4.980684 9.123128 5.439702 7.688731 6.871105 9.838585 9.984237 4.829165 11.212546 11.345405 11.889728 1.091668 7.262581 3.214213 4.875644 6.182271 6.149545 7.686244 7.679080 4.981196 7.423910 7.393782 9.433483 9.689029 5.428937 5.224924 3.760757 11.838250 12.056217 0.000000 14.659362 4.553865 2.024155 6.712767 3.713049 5.870767 4.495787 4.549829 4.180441 5.325518 5.425667 4.356449 6.081827 6.128692 3.245914 5.569212 10.227048 6.499613 8.846667 7.877341 10.760636 11.214136 6.203958 12.122779 12.533719 12.934035 1.088516 7.927745 3.238083 5.004912 5.680582 5.832508 6.889101 6.961136 5.815668 8.740462 8.204964 10.214286 11.038625 6.918755 6.602646 5.199677 12.630059 13.317789 1.789783 0.000000 14.286414 4.951262 2.092889 6.272416 2.661968 6.123104 5.173797 4.762439 5.000098 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5.673676 5.604429 7.985576 1.088518 7.162607 6.862733 7.194127 4.400903 7.178375 5.921123 3.531883 4.472005 3.814092 3.786445 5.434553 5.931230 4.617729 5.741145 5.223733 6.522763 8.153048 8.737613 8.220742 1.786976 0.000000 7.214205 5.041167 6.075323 2.093809 4.801259 4.248736 5.640934 4.783955 5.954026 6.667618 5.186821 3.924411 6.969966 6.300478 4.824104 2.629057 3.584633 3.503846 3.016598 3.146533 4.127604 4.290981 3.747510 5.156707 5.293950 5.652009 7.159581 1.092119 6.665538 6.589318 7.443893 4.911854 7.920030 6.843661 2.444083 3.144368 3.608650 4.128065 4.411663 4.494861 3.018688 4.400974 5.828393 6.041321 7.147797 8.042118 7.350491 1.795010 1.781956 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.8749,.9309,.24;-2.2705,-.8888,-1.7011;-4.7422,-1.122,.3556;-.6247,.6318,1.7588;-3.2744,-2.5075,1.3518;-.9855,-.342,-1.647;-3.3086,1.2614,-.9918;-3.0981,1.0958,.3922;-3.2217,.1386,-2.0059;-3.6597,2.5256,-1.478;-3.2373,2.2095,1.2334;-2.7016,-.1982,1.016;-3.8122,3.6184,-.629;-3.5951,3.4595,.738;-3.5582,-1.3899,.9417;-1.5286,-.3488,1.6695;3.649,-.6655,-.4081;-.1022,-1.1631,-1.1824;2.3108,-1.2308,-.5952;1.2317,-.5826,-1.0721;3.9459,.6973,-.5948;4.6932,-1.517,-.0089;-.3687,-2.5784,-.7543;5.2308,1.1872,-.401;5.9864,-1.0422,.1889;6.2409,.3096,-.0111;-5.6384,-2.2367,.1683;.5819,.3175,2.4858;-4.1705,-.4008,-2.0582;-3.0022,.5511,-2.9954;-3.8077,2.6552,-2.5457;-3.0675,2.0809,2.2966;-4.0862,4.5863,-1.0344;-3.7006,4.3007,1.4144;-1.2733,-1.2954,2.1372;2.2167,-2.274,-.3077;1.2999,.4557,-1.3813;3.1673,1.3912,-.888;4.4907,-2.5714,.1473;.167,-3.2697,-1.4127;-.0008,-2.7432,.261;-1.4281,-2.8168,-.7827;5.445,2.2388,-.5465;6.7796,-1.7133,.4939;-5.17,-3.001,-.4548;-6.5121,-1.8232,-.3323;-5.9224,-2.6671,1.1303;.3548,.1688,3.5449;1.239,1.1767,2.3635;1.0602,-.5717,2.0697; 0.3223442 0.0702219 0.0655770 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= 1298 RedAO= T EigKep= 1.08D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 8.04D-07 NBFU= 1291 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= 1396 1395 1395 1396 1396 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.79411529011 -1667.87568377663 -0.081568486517 -1667.87570059217 -0.000016815542 -1667.87605236838 -0.000351776209 -1667.87610914470 -0.000056776324 -1667.87611573845 -0.000006593754 -1667.87611646427 -0.000000725815 -1667.87611652818 -0.000000063911 -1667.87611653531 -0.000000007129 -1667.87611653535 -0.000000000040 -1667.87611653544 -0.000000000091 -1667.87611653552 -0.000000000084 -1667.87611654 12 1.661224617603e+03 -9.270259619344e+03 3.260979996081e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770538503 LenY= 3768387881 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.30129 0.30378 0.30538 0.30864 0.30887 0.31280 0.31666 0.32059 0.32339 0.32444 0.32801 0.33120 0.33210 0.33425 0.33619 0.34397 0.34668 0.34761 0.34899 0.35090 0.35753 0.35982 0.36101 0.36173 0.36654 0.36784 0.37154 0.37625 0.38066 0.38177 0.38423 0.38674 0.39077 0.39184 0.39562 0.39874 0.40186 0.40333 0.41156 0.41328 0.41547 0.42000 0.42389 0.42516 0.42739 0.42959 0.43139 0.43506 0.43758 0.44118 0.44328 0.44406 0.44577 0.45179 0.45559 0.45865 0.46034 0.46360 0.46636 0.47157 0.47606 0.47921 0.48163 0.48454 0.48520 0.48928 0.49277 0.49421 0.50100 0.50208 0.50586 0.50642 0.51087 0.51268 0.51464 0.51881 0.52181 0.52525 0.52949 0.53745 0.53873 0.54006 0.54277 0.54581 0.55221 0.55480 0.55660 0.55845 0.56275 0.56708 0.56955 0.57130 0.57772 0.57869 0.58326 0.58509 0.58781 0.58975 0.59154 0.59329 0.59898 0.60168 0.60295 0.60570 0.60773 0.60925 0.61428 0.61588 0.61766 0.61919 0.62143 0.62774 0.62900 0.63090 0.63287 0.63576 0.63815 0.64275 0.64541 0.64669 0.64936 0.65436 0.66011 0.66394 0.66853 0.66999 0.67125 0.67418 0.67865 0.68285 0.68467 0.68872 0.69288 0.69682 0.69942 0.70334 0.71041 0.71227 0.71551 0.71749 0.71961 0.72705 0.72905 0.73530 0.73727 0.73843 0.74310 0.74438 0.74748 0.75040 0.75219 0.75486 0.76088 0.76358 0.77032 0.77329 0.77898 0.78187 0.78483 0.78961 0.79214 0.79384 0.80178 0.80385 0.81022 0.81587 0.81873 0.82365 0.82703 0.82772 0.83390 0.83537 0.84071 0.84426 0.85073 0.85505 0.85751 0.86147 0.86524 0.86953 0.87521 0.88144 0.88263 0.88522 0.89450 0.90034 0.90246 0.90595 0.91879 0.91905 0.92371 0.92949 0.93436 0.93803 0.94385 0.94741 0.95111 0.95454 0.95731 0.96296 0.96590 0.97143 0.97329 0.97990 0.98205 0.98869 0.99928 1.00669 1.01113 1.01646 1.01804 1.02379 1.02667 1.03030 1.03673 1.03766 1.04574 1.04681 1.05399 1.05730 1.06383 1.06870 1.07106 1.07793 1.07839 1.08253 1.09141 1.09475 1.09656 1.09886 1.10238 1.10695 1.11322 1.11504 1.12189 1.12814 1.12951 1.13399 1.13786 1.14157 1.14356 1.14473 1.14922 1.15273 1.15351 1.15667 1.16216 1.16371 1.16665 1.16927 1.17147 1.17766 1.18022 1.18179 1.18741 1.19138 1.19615 1.19714 1.20158 1.20231 1.20466 1.20595 1.21241 1.21358 1.21945 1.22385 1.22513 1.23190 1.23335 1.23575 1.23994 1.24337 1.24857 1.25297 1.25547 1.25953 1.26302 1.26818 1.26977 1.27282 1.27580 1.27691 1.28273 1.28513 1.28531 1.28931 1.29295 1.29447 1.29905 1.30404 1.31084 1.31522 1.32021 1.32100 1.32239 1.32498 1.32809 1.33434 1.33716 1.34188 1.34426 1.34867 1.34925 1.35238 1.35878 1.36297 1.36671 1.36846 1.37466 1.37974 1.38371 1.38721 1.39336 1.39690 1.39896 1.40224 1.40808 1.40906 1.41301 1.41369 1.42001 1.42197 1.43066 1.43395 1.43482 1.44510 1.44733 1.44985 1.45513 1.46069 1.46552 1.46864 1.47058 1.47657 1.48058 1.48540 1.48867 1.49623 1.49656 1.50187 1.50742 1.50995 1.51398 1.52035 1.52519 1.52921 1.53184 1.53710 1.54112 1.54498 1.55052 1.55308 1.56086 1.56239 1.57256 1.57610 1.58023 1.59196 1.59630 1.59999 1.60510 1.60884 1.61369 1.62104 1.63014 1.63626 1.64374 1.64478 1.65347 1.65929 1.66832 1.67087 1.67347 1.67517 1.68113 1.68534 1.69081 1.69777 1.70775 1.71400 1.72081 1.72596 1.73532 1.73695 1.74351 1.74925 1.76007 1.76345 1.77076 1.77802 1.78459 1.79591 1.80177 1.80325 1.82355 1.82528 1.83644 1.83875 1.85801 1.87723 1.87892 1.88487 1.89075 1.90565 1.90924 1.92234 1.92697 1.93135 1.93844 1.94348 1.95290 1.95783 1.96631 1.97179 1.97570 1.98431 1.98677 1.99372 1.99625 1.99874 2.00352 2.00992 2.01400 2.02580 2.02811 2.03475 2.03571 2.04057 2.05408 2.05811 2.06466 2.07059 2.07612 2.08172 2.08777 2.09473 2.09674 2.10700 2.11546 2.12357 2.13252 2.14011 2.14299 2.14859 2.15605 2.15944 2.16816 2.17502 2.18116 2.18660 2.18854 2.19822 2.20231 2.20996 2.21874 2.22290 2.22485 2.23562 2.24286 2.25052 2.25679 2.26526 2.26951 2.27860 2.29011 2.29649 2.30385 2.31309 2.32289 2.32906 2.33501 2.33745 2.36393 2.36680 2.38528 2.39139 2.39666 2.40350 2.40653 2.42266 2.42568 2.43922 2.45537 2.47264 2.48048 2.49584 2.50679 2.52198 2.52765 2.53468 2.53962 2.55497 2.56407 2.57279 2.58171 2.59215 2.59578 2.60961 2.62040 2.62910 2.63436 2.64951 2.66088 2.66669 2.68150 2.69335 2.70841 2.71530 2.72000 2.72260 2.74582 2.75604 2.76533 2.77195 2.77720 2.77989 2.78796 2.79376 2.80331 2.80645 2.81125 2.81828 2.82515 2.83087 2.83588 2.83774 2.84272 2.84968 2.85508 2.85964 2.86423 2.86970 2.87085 2.87699 2.88047 2.89018 2.89620 2.89854 2.90111 2.90782 2.90895 2.91459 2.91754 2.92340 2.92745 2.93028 2.93573 2.94087 2.94488 2.94806 2.95942 2.96184 2.96874 2.97884 2.98071 2.98932 2.99263 3.00413 3.00639 3.01512 3.02543 3.02635 3.03054 3.04387 3.04848 3.06392 3.07030 3.07317 3.07579 3.08036 3.08705 3.10380 3.10575 3.10756 3.11184 3.12901 3.13669 3.13805 3.14648 3.14928 3.15623 3.16638 3.17256 3.17629 3.17878 3.18859 3.19180 3.20434 3.20974 3.21693 3.22180 3.22624 3.23786 3.24121 3.25184 3.25669 3.26109 3.26857 3.27275 3.27367 3.27822 3.28449 3.29083 3.29388 3.29762 3.30347 3.30726 3.31514 3.32027 3.32741 3.33580 3.34264 3.34580 3.34871 3.35369 3.36014 3.36597 3.36946 3.37712 3.38113 3.38289 3.38942 3.39868 3.40271 3.40858 3.41641 3.42219 3.42310 3.43782 3.44121 3.44749 3.45506 3.45939 3.46711 3.47846 3.49012 3.49484 3.50621 3.51326 3.51603 3.52276 3.52883 3.53601 3.55270 3.55650 3.56221 3.56643 3.57776 3.58445 3.58693 3.59578 3.60136 3.60413 3.61648 3.62597 3.62825 3.63025 3.64050 3.64429 3.65006 3.65839 3.66015 3.66172 3.66550 3.66934 3.67667 3.68555 3.69734 3.70369 3.71878 3.72648 3.73367 3.73905 3.74402 3.75198 3.76391 3.76932 3.77445 3.78286 3.79007 3.79578 3.80126 3.80937 3.81706 3.82170 3.84024 3.84150 3.86378 3.87230 3.87731 3.89026 3.89514 3.90559 3.91273 3.92417 3.92778 3.93854 3.94335 3.95434 3.96096 3.97686 3.99202 3.99691 4.00122 4.01467 4.02401 4.03623 4.05460 4.06609 4.08915 4.10290 4.11020 4.12224 4.13658 4.15830 4.17041 4.17779 4.18836 4.19059 4.19599 4.20960 4.21587 4.22471 4.22854 4.23565 4.24360 4.24485 4.25420 4.26313 4.26846 4.27706 4.27974 4.28602 4.29236 4.30301 4.30702 4.31477 4.31797 4.32529 4.33907 4.34523 4.35139 4.35366 4.36190 4.36781 4.37201 4.37354 4.38936 4.39240 4.39568 4.40527 4.41480 4.41611 4.42073 4.42944 4.43682 4.44062 4.44637 4.45457 4.45639 4.46124 4.46449 4.48213 4.49064 4.49242 4.49628 4.50159 4.50613 4.50745 4.51666 4.52803 4.53211 4.53575 4.53984 4.54264 4.54815 4.55508 4.55684 4.56446 4.58327 4.59114 4.60152 4.60656 4.61591 4.62106 4.63905 4.64358 4.65407 4.67193 4.68358 4.69623 4.70249 4.71693 4.73413 4.75340 4.75508 4.77602 4.79546 4.79660 4.81133 4.82286 4.83342 4.83857 4.85412 4.89445 4.90887 4.92532 4.93144 4.96617 4.98348 4.99994 5.06810 5.07607 5.08341 5.09631 5.11772 5.12567 5.14678 5.15293 5.16536 5.16996 5.20137 5.20713 5.22934 5.25809 5.26212 5.29585 5.31059 5.32819 5.34577 5.35351 5.36885 5.37769 5.40416 5.42381 5.43403 5.45231 5.47515 5.47830 5.49375 5.53889 5.55447 5.55956 5.58801 5.61486 5.62230 5.63860 5.66478 5.68537 5.69085 5.70153 5.72163 5.74179 5.77443 5.78983 5.79563 5.81772 5.82255 5.83288 5.84468 5.85205 5.85847 5.86580 5.87837 5.89445 5.90649 5.92289 5.93444 5.94878 5.95026 5.95699 5.96374 5.97552 6.01518 6.01756 6.02858 6.08087 6.11092 6.14374 6.16038 6.21249 6.21507 6.29113 6.34391 6.36550 6.40700 6.42744 6.48669 6.52537 6.55057 6.59720 6.61978 6.88308 6.98821 7.00158 7.04786 7.07667 7.09972 7.10691 7.12720 7.14114 7.14601 7.15436 7.17301 7.17736 7.18177 7.19282 7.22400 7.23683 7.24437 7.26677 7.26920 7.27843 7.28836 7.29542 7.30723 7.31866 7.32585 7.33867 7.34206 7.34660 7.35646 7.37185 7.37617 7.38156 7.39771 7.40875 7.42001 7.42122 7.42680 7.42950 7.44388 7.45882 7.46794 7.47951 7.48763 7.49486 7.50903 7.52961 7.54360 7.55058 7.56063 7.57868 7.59201 7.61930 7.63542 7.64422 7.66144 7.67600 7.69109 7.70706 7.71469 7.73738 7.74957 7.77927 7.80110 7.80353 7.82864 7.85120 7.86443 7.88214 7.88585 7.89782 7.90455 7.94495 7.94924 7.95365 7.95898 7.96089 7.97657 7.97846 7.98499 7.99695 8.00200 8.02864 8.04855 8.06371 8.08017 8.10729 8.11754 8.15574 8.16631 8.19912 8.21345 8.23616 8.26401 8.26897 8.28651 8.33300 8.33709 8.34221 8.37820 8.38979 8.43250 8.44291 8.45107 8.50522 8.51280 8.53470 8.58315 8.64433 8.67093 8.75503 8.95233 9.36662 9.39905 10.02244 10.34755 10.47961 10.66362 11.12193 11.27087 14.40795 14.44972 14.46337 14.48461 14.48936 14.51465 14.53193 14.53703 14.54381 14.57211 14.58624 14.69456 14.80120 14.92360 14.95876 14.99860 15.08709 15.09453 15.16673 15.24954 24.00198 24.05261 24.30178 24.32759 24.42976 24.44668 24.51908 24.55465 24.92753 24.96546 24.98650 24.99274 25.13337 25.15099 25.33186 25.35117 25.40899 25.40919 25.67867 25.70955 25.78763 25.80526 26.02780 27.08586 28.10094 36.25414 50.23661 50.27774 50.30822 50.49534 216.03105 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.320988 -0.254202 -0.526613 -0.468810 -0.821237 -0.746275 0.448077 0.562337 0.248327 -0.561148 -0.360963 0.322411 -0.432295 -0.254561 0.248073 0.086167 1.033520 0.405175 -0.026937 -0.175867 -0.627035 -0.330748 -0.575865 -0.840573 -0.632081 1.178988 -0.099320 -0.146546 0.185175 0.138880 0.143847 0.145739 0.152245 0.151837 0.212395 0.150444 0.157245 0.165492 0.154433 0.180614 0.180901 0.180932 0.163698 0.162157 0.180732 0.160628 0.161885 0.166972 0.171701 0.201038 -0.00000 0.1102 -0.4128 0.8139 0.9192 -180.1132 -163.5658 -166.1628 -10.7704 11.3679 1.8440 -10.1660 6.3814 3.7845 -10.7704 11.3679 1.8440 -294.2117 19.1525 28.7696 14.1433 -74.5160 -36.0947 -30.0879 16.3487 -17.6821 -22.2859 -17852.0606 -2858.9252 -1503.1490 58.1683 217.3625 -108.5502 57.2515 73.2875 -2.9334 -3051.7772 -3100.7296 -759.5761 -31.4747 69.0719 -26.2897 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS28 APULGAR 2022-05-01T00:00:00.000 0 Single Point enoxystrobin CONF35 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8761165 RMSD=3.489e-09 Dipole=0.1169378,-0.3385841,0.0496979 Quadrupole=-0.7936181,-3.4653952,4.2590133,-12.0479854,-3.6670209,-2.6868772 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2337449579 2.0377083258 2.3216406064 0 -2.1398328632 0.4138486423 -2.0950539257 0 -4.2428460101 -1.983149604 -1.6203381452 0 -0.6630565332 -1.3255166048 1.3379991038 0 -2.3599470383 -3.1744063911 -1.9398750975 0 -1.0588025574 0.9386066695 -1.3814109398 0 -3.6637323658 0.6679260257 -0.1412009232 0 -3.2855138817 -0.5201312499 0.5165755835 0 -3.3639215977 0.9671877581 -1.5962708487 0 -4.3972609199 1.6290950977 0.5629867736 0 -3.6491453408 -0.6919752773 1.8602430259 0 -2.4872468825 -1.6005599979 -0.1285459273 0 -4.7670385928 1.4372058542 1.8913982965 0 -4.3860574212 0.2681357834 2.546591459 0 -2.9811975148 -2.3349633611 -1.3016603272 0 -1.2624086438 -1.9519932044 0.3207140185 0 3.5779558098 0.8054469497 -0.1163374338 0 0.0580219453 0.3404192298 -1.6368840672 0 2.4387187447 0.3700328682 -0.9273476656 0 1.1817102876 0.8465336967 -0.8561367735 0 3.4646247286 1.7153095247 0.9512101551 0 4.8508842504 0.2834086913 -0.4026075458 0 0.2378513344 -0.7899338041 -2.6102049672 0 4.5745668055 2.0949692456 1.6944044894 0 5.9733881108 0.65405028 0.3319624218 0 5.8212595448 1.5596392697 1.3753604319 0 -4.8067179342 -2.5938166307 -2.7993171357 0 0.6464295345 -1.8129088613 1.6996979635 0 -4.1254512983 0.5217630622 -2.2408616461 0 -3.3624647921 2.0494930377 -1.7578325465 0 -4.6757467958 2.5498805783 0.0596197321 0 -3.3505519734 -1.6035249001 2.3659761765 0 -5.3368411405 2.1995172534 2.4115179631 0 -4.6571945965 0.104193848 3.5838188242 0 -0.7105265713 -2.759803997 -0.1515185869 0 2.6664436756 -0.4163197942 -1.6411397838 0 0.9285685906 1.6425538332 -0.162872736 0 2.4995121899 2.1305879061 1.2153309791 0 4.9657282954 -0.4240377889 -1.2172051945 0 0.8801043002 -0.4668584229 -3.4356650636 0 0.7313882237 -1.6343408935 -2.1236871352 0 -0.7109916955 -1.1291028023 -3.0159585981 0 4.4727787644 2.7948125477 2.5146250097 0 6.9472310739 0.2437637262 0.0955200111 0 -4.2051514805 -2.3523182322 -3.6776877356 0 -5.80423432 -2.1687658819 -2.8950213688 0 -4.8673076809 -3.6769452205 -2.6792466578 0 0.5709180574 -2.8220875957 2.1134337203 0 1.0236255835 -1.1278642066 2.4568693231 0 1.3118795113 -1.8044926421 0.8337705865