Gaussian 16 GINC-GALAPAGAR APULGAR Optimization dimethomorph_E CONF1 octanol EM64L-G16RevC.01 18-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 102 102 734 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C21H22ClNO4)] C1[X(C21H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 365.68199999999973 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;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0338,-4.0176,.3101;-4.534,1.2201,1.5757;-1.9097,2.6388,-2.2843;4.5536,-1.6454,-.6272;5.8483,.2656,.4945;-2.5505,2.2256,-.1578;-2.2813,2.0465,1.2578;-3.9604,2.4397,-.4416;-3.1706,.9547,1.8239;-4.7812,1.3308,.1916;-1.6285,2.3137,-1.1336;.3391,.8749,-.4567;-.1983,2.0517,-.8071;1.7877,.7519,-.1902;-.4822,-.3458,-.2958;2.4692,-.4206,-.5479;2.4986,1.7733,.4193;3.824,-.5581,-.3147;-1.4011,-.7415,-1.2652;-.3503,-1.126,.8534;4.5381,.4927,.2987;3.8638,1.6471,.6587;-2.1882,-1.869,-1.0867;-1.1327,-2.2513,1.0488;-2.0515,-2.6115,.0746;3.8911,-2.7541,-1.1998;6.613,1.2676,1.1333;-2.4823,2.9893,1.7792;-1.2369,1.8005,1.4303;-4.1298,2.4493,-1.5155;-4.2706,3.4127,-.0454;-2.8852,-.0161,1.3985;-3.0382,.8997,2.9057;-5.8439,1.543,.0639;-4.565,.3802,-.3166;.4529,2.8999,-.9915;1.9199,-1.2209,-1.026;1.9939,2.6753,.7404;-1.4992,-.1796,-2.1852;.3623,-.8454,1.6187;4.3827,2.4618,1.1455;-2.8931,-2.1641,-1.8524;-1.0268,-2.837,1.952;4.646,-3.5251,-1.3398;3.4531,-2.5149,-2.1729;3.108,-3.1477,-.5455;7.6279,.8823,1.2042;6.2495,1.4796,2.1426;6.6321,2.198,.5591; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4713966/Gau-12158.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4713966/" chk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/octanol/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization dimethomorph_E CONF1 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 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 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 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 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 (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 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7313 1.411 1.4103 1.2284 1.3462 1.4128 1.344 1.413 1.452 1.454 1.3454 1.5177 1.096 1.0867 1.518 1.0873 1.0954 1.0977 1.0913 1.0912 1.0993 1.4902 1.3403 1.4781 1.48 1.0851 1.4026 1.3857 1.3931 1.3952 1.3816 1.082 1.3918 1.0823 1.4109 1.3866 1.0825 1.3844 1.0827 1.3845 1.0817 1.3852 1.0818 1.3868 1.0817 1.0881 1.0936 1.0937 1.088 1.0936 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 110.9051 118.2789 118.2632 112.8476 126.0208 120.8821 110.1033 108.8871 111.1537 109.503 109.9417 107.189 109.5901 110.193 109.5615 109.5225 110.175 107.7769 111.4261 110.4465 107.5289 109.8331 109.57 107.9426 111.8352 107.505 110.5636 109.6209 109.421 107.7923 122.6813 118.1246 119.1634 120.8741 122.0112 117.106 126.6154 113.6627 119.3444 119.9837 121.3847 118.6302 121.6438 119.887 118.4681 121.1046 118.9717 119.9185 120.798 120.3671 118.8172 124.9383 115.3507 119.7108 121.0488 120.2488 118.6923 121.1558 119.9649 118.8717 115.5253 125.2932 119.1789 120.5736 118.6567 120.7625 119.1999 120.0355 120.7629 119.1089 120.1797 120.7113 119.5656 119.4321 121.0008 106.4333 112.1366 112.0647 108.5622 108.5863 108.9215 106.4483 112.0191 112.0518 108.576 108.6185 108.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 23 58.8203 -63.5426 178.906 -59.1683 -179.5453 63.0333 -2.0673 177.7352 -178.0582 63.368 -59.4953 -178.5483 0.8531 179.2149 60.6806 -62.181 52.8282 -67.236 174.9053 -132.9078 107.0281 -10.8307 -52.6567 -173.2427 68.3381 132.7479 12.1619 -106.2573 -170.1892 7.7578 3.6501 -178.4029 -55.1538 67.5616 -174.028 64.5371 -172.7475 -54.3371 -177.9459 -55.2305 63.18 55.3036 174.4377 -67.5498 176.2961 -64.5699 53.4426 -65.3194 53.8146 171.8272 -113.996 58.8444 67.9633 -119.1963 178.517 6.042 -2.5848 -175.0598 -144.5609 35.8733 36.4886 -143.0772 48.8425 -130.7696 -132.2198 48.1681 179.7249 0.5497 -0.6974 -179.8726 -179.6937 1.8542 0.7348 -177.7173 -178.3693 2.7966 1.2481 -177.586 178.1081 -0.8759 -1.5163 179.4997 -179.9102 0.2952 -0.7428 179.4626 -0.3768 -179.4063 178.099 -0.9305 -0.2956 -179.736 179.5181 0.0776 -0.1693 -179.7048 178.6825 -0.853 0.696 -179.1494 179.6909 -0.1545 -179.4204 -0.4115 -0.0391 178.9699 179.7682 -0.6872 -0.6998 178.8449 179.9723 0.4271 -0.1831 -179.7283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 761 A 734 A 1165 761 2636.0248782026 49 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= 734 RedAO= T EigKep= 1.16D-06 NBF= 734 NBsUse= 728 1.00D-06 EigRej= 9.97D-07 NBFU= 728 Berny optimization. local minimum Step number 15 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00693 0.00888 0.01035 0.01094 0.01409 0.01479 0.01578 0.01807 0.01858 0.01902 0.01947 0.02068 0.02110 0.02162 0.02202 0.02211 0.02213 0.02222 0.02235 0.02242 0.02254 0.02261 0.02269 0.02274 0.02278 0.02294 0.02320 0.02400 0.02419 0.02900 0.03401 0.03539 0.04418 0.05038 0.05283 0.05410 0.05722 0.05951 0.06383 0.06499 0.08802 0.09105 0.09160 0.09210 0.09350 0.10127 0.10149 0.10745 0.10748 0.11029 0.11680 0.11766 0.13530 0.15276 0.15821 0.15972 0.15996 0.15997 0.16000 0.16000 0.16001 0.16002 0.16011 0.16029 0.16108 0.16141 0.16178 0.16784 0.16965 0.21984 0.22018 0.22401 0.22604 0.23241 0.23381 0.24024 0.24330 0.24656 0.24895 0.24993 0.25000 0.25007 0.25058 0.25187 0.25736 0.27328 0.29036 0.29092 0.31042 0.32608 0.32944 0.33664 0.33829 0.34122 0.34199 0.34232 0.34377 0.34391 0.34403 0.34415 0.34679 0.34783 0.35024 0.35045 0.35075 0.35193 0.35416 0.35570 0.35673 0.35716 0.35730 0.35770 0.35787 0.35842 0.36091 0.36338 0.37063 0.38412 0.39524 0.41987 0.42503 0.42765 0.43146 0.43341 0.43568 0.43793 0.46532 0.47230 0.47259 0.47461 0.47861 0.48040 0.48529 0.51382 0.56169 0.56792 0.56895 0.62628 0.83960 0.92164 -4.31032904e-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 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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2.18206 2.07998 2.10472 2.08060 2.09779 2.07482 2.10296 2.10540 2.07413 2.10506 2.10398 2.08187 2.08051 2.12080 1.84246 1.94100 1.94019 1.91057 1.91074 1.91732 1.84246 1.93992 1.93983 1.91022 1.91087 1.91890 1.04084 -1.09056 3.13495 -1.03981 -3.13822 1.08863 -0.01153 3.13022 -3.13195 1.08069 -1.06163 3.13274 -0.01743 -3.12976 1.08387 -1.05946 0.93169 -1.14807 3.06549 -2.31885 1.88458 -0.18504 -0.92325 -3.03474 1.17643 2.32069 0.20920 -1.86282 -2.97135 0.14524 0.05358 -3.11301 -0.97528 1.14637 -3.03441 1.09443 -3.06711 -0.96470 -3.11146 -0.98982 1.11260 0.96563 3.02952 -1.15829 3.06894 -1.15035 0.94502 -1.12423 0.93966 3.03503 -2.04614 0.94979 1.11935 -2.16791 3.10158 0.11470 -0.03589 -3.02277 -2.50434 0.63193 0.63333 -2.51359 0.83743 -2.29221 -2.30017 0.85338 3.11569 -0.01007 -0.02075 3.13668 -3.11914 0.04354 0.01719 -3.10332 -3.10952 0.04314 0.02030 -3.11022 3.10146 -0.02275 -0.02851 3.13046 -3.13175 0.00968 -0.00608 3.13535 -0.00270 -3.13094 3.11804 -0.01019 -0.00303 -3.13658 3.13871 0.00517 0.00059 -3.13963 3.13121 -0.00901 0.01554 -3.12068 3.13986 0.00364 -3.14140 -0.01330 -0.00866 3.11944 3.12916 -0.01421 -0.01381 3.12600 -3.13712 0.00625 -0.00090 -3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001434 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.550498e-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 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7661 1.4333 1.4321 1.2445 1.3639 1.432 1.3612 1.4323 1.4673 1.4677 1.3536 1.5244 1.0966 1.0863 1.5247 1.088 1.0962 1.0956 1.0912 1.0913 1.0986 1.4928 1.3481 1.4858 1.4889 1.0851 1.4087 1.3949 1.4002 1.4021 1.3878 1.0808 1.397 1.0835 1.4163 1.3924 1.0834 1.3909 1.0837 1.3919 1.0817 1.3902 1.0827 1.3918 1.0828 1.0893 1.0947 1.0947 1.0892 1.0946 1.0945 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 110.7315 118.264 118.3658 112.9609 126.0764 120.6686 109.9241 108.2367 110.669 109.1749 110.4389 108.3401 109.6764 109.4186 108.9538 110.1917 109.8758 108.6995 110.9197 109.4789 106.7822 110.436 110.1105 109.0275 111.4547 106.7528 109.54 110.0765 109.9874 108.9495 122.1529 117.6429 120.1893 120.6278 122.0658 117.306 127.5981 112.4259 119.4637 119.8306 121.6719 118.4968 121.3214 120.1324 118.5428 121.1987 119.1129 119.6822 120.8075 120.1706 119.0111 124.6109 115.6681 119.7209 121.0919 119.8735 119.0317 121.115 119.7686 119.1091 115.8018 125.0228 119.1736 120.5918 119.2097 120.1941 118.8783 120.4912 120.6304 118.8393 120.6111 120.5489 119.2828 119.2044 121.5128 105.5653 111.2118 111.1647 109.4671 109.4771 109.8538 105.5657 111.1492 111.1442 109.4476 109.485 109.9442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 59.6355 -62.4849 179.619 -59.5751 -179.8056 62.3751 -0.6714 179.3386 -179.4423 61.9242 -60.8219 179.4847 -1.0082 -179.3153 62.1074 -60.696 53.3824 -65.779 175.6406 -132.8573 107.9813 -10.5991 -52.8965 -173.8761 67.4062 132.9653 11.9857 -106.732 -170.2457 8.3217 3.0728 -178.3598 -55.8805 65.6803 -173.8593 62.7049 -175.7344 -55.2739 -178.2751 -56.7143 63.7461 55.3238 173.5773 -66.3673 175.8353 -65.9112 54.1442 -64.4166 53.8369 173.8923 -117.2378 54.4116 64.1314 -124.2192 177.7037 6.5733 -2.0549 -173.1852 -143.4982 36.1983 36.2715 -144.032 47.9846 -131.3349 -131.7815 48.8989 178.5164 -0.5756 -1.1897 179.7183 -178.7138 2.4944 0.9867 -177.8052 -178.1637 2.4685 1.1664 -178.2014 177.7016 -1.3012 -1.6366 179.3605 -179.4351 0.5545 -0.3482 179.6414 -0.156 -179.3899 178.6497 -0.5842 -0.1749 -179.7125 179.8346 0.297 0.0326 -179.8888 179.4056 -0.5158 0.8911 -178.8002 179.9004 0.2091 -179.9881 -0.7617 -0.4964 178.73 179.2881 -0.8151 -0.7906 179.1062 -179.7441 0.359 -0.0526 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0590879171 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 0 365.68199999999973 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;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0338,-4.0176,.3101;-4.534,1.2201,1.5757;-1.9096,2.6388,-2.2843;4.5536,-1.6454,-.6272;5.8483,.2656,.4945;-2.5505,2.2256,-.1578;-2.2813,2.0465,1.2578;-3.9604,2.4397,-.4416;-3.1706,.9547,1.8239;-4.7812,1.3308,.1916;-1.6285,2.3137,-1.1336;.3391,.8749,-.4567;-.1983,2.0517,-.8071;1.7877,.7519,-.1902;-.4822,-.3458,-.2958;2.4692,-.4206,-.5479;2.4986,1.7733,.4193;3.824,-.5581,-.3147;-1.4011,-.7415,-1.2652;-.3503,-1.126,.8534;4.5381,.4927,.2987;3.8639,1.6471,.6588;-2.1882,-1.869,-1.0867;-1.1327,-2.2513,1.0488;-2.0515,-2.6115,.0746;3.8911,-2.7541,-1.1998;6.613,1.2676,1.1332;-2.4823,2.9893,1.7792;-1.2369,1.8005,1.4303;-4.1298,2.4493,-1.5155;-4.2706,3.4127,-.0454;-2.8852,-.0161,1.3985;-3.0382,.8997,2.9057;-5.8439,1.543,.0639;-4.565,.3802,-.3166;.4529,2.8999,-.9915;1.9199,-1.2209,-1.026;1.9939,2.6753,.7404;-1.4992,-.1796,-2.1852;.3623,-.8454,1.6187;4.3827,2.4618,1.1455;-2.8931,-2.164,-1.8524;-1.0268,-2.837,1.952;4.646,-3.5251,-1.3398;3.4531,-2.5149,-2.1729;3.108,-3.1477,-.5455;7.6279,.8823,1.2042;6.2495,1.4796,2.1426;6.6321,2.198,.5591; 0.000000 5.593368 0.000000 7.232021 4.878417 0.000000 8.004615 9.779966 7.929298 0.000000 9.862633 10.481986 8.575520 2.566445 0.000000 6.279355 2.819543 2.259106 8.103956 8.649159 0.000000 6.183718 2.420474 3.610427 7.993713 8.357320 1.452021 0.000000 6.566674 2.426086 2.764166 9.445145 10.090274 1.453974 2.421133 0.000000 5.199525 1.410954 4.615564 8.510734 9.142405 2.434473 1.517694 2.821616 0.000000 5.627923 1.410345 4.010763 9.831911 10.687031 2.428652 2.810430 1.517982 2.323783 0.000000 6.644118 4.120357 1.228356 7.358664 7.921413 1.345368 2.493193 2.435593 3.601589 3.558230 0.000000 5.991742 5.291112 3.392331 4.913627 5.623884 3.203655 3.343380 4.575357 4.186324 5.181192 2.529749 0.000000 6.791499 5.016654 2.335680 6.023449 6.437873 2.446375 2.932984 3.799622 4.118248 4.745458 1.490220 1.340273 0.000000 6.800440 6.580374 4.649301 3.686252 4.146525 4.581850 4.508820 5.996049 5.355651 6.605405 3.872982 1.478118 2.452420 0.000000 4.512201 4.729755 3.859940 5.211397 6.408922 3.302849 3.372407 4.458438 3.662214 4.639964 3.014727 1.480034 2.467760 2.523668 0.000000 6.630005 7.499699 5.616865 2.418931 3.602222 5.687913 5.649267 7.037911 6.270923 7.495468 4.960938 2.494846 3.646258 1.402588 2.963118 0.000000 8.009658 7.148468 5.243215 4.123872 3.674160 5.102119 4.860566 6.550105 5.897729 7.296785 4.442631 2.497656 2.975752 1.385684 3.726595 2.397892 0.000000 7.706298 8.751615 6.853743 1.346196 2.330523 6.957604 6.821376 8.342624 7.469061 8.824569 6.216739 3.770744 4.820016 2.424477 4.311488 1.381566 2.780503 0.000000 3.984998 4.661871 3.566966 6.056643 7.527643 3.369162 3.861781 4.165129 3.943508 4.223913 3.066457 2.508946 3.075472 3.681707 1.393136 3.949290 4.936621 5.314020 0.000000 3.982178 4.850634 5.142926 5.148816 6.363045 4.134784 3.735902 5.236770 3.636692 5.109441 4.172891 2.488987 3.588558 3.030976 1.395220 3.226538 4.087892 4.371670 2.395934 0.000000 8.813446 9.190365 7.269912 2.330081 1.344048 7.311687 7.059650 8.750075 7.871756 9.357538 6.587531 4.283586 5.107590 2.805527 5.124515 2.414850 2.411277 1.410889 6.264516 5.179249 0.000000 8.932383 8.458518 6.555777 3.601403 2.423543 6.491984 6.187170 7.940882 7.163843 8.663412 5.815775 3.776852 4.337477 2.414992 4.875550 2.770636 1.391807 2.410841 6.093191 5.048446 1.384504 0.000000 2.698628 4.704574 4.672453 6.761118 8.464165 4.214247 4.564703 4.703394 4.172574 4.312347 4.220213 3.783248 4.405624 4.845722 2.419927 4.907056 6.123798 6.201642 1.386580 2.773742 7.262262 7.213628 0.000000 2.698143 4.888403 5.968695 5.958992 7.441501 4.848530 4.453517 5.676481 3.877176 5.184368 5.084005 3.768997 4.778335 4.368401 2.421101 4.344399 5.457084 5.412394 2.775987 1.384376 6.344269 6.349341 2.412562 0.000000 1.731288 4.805877 5.757618 6.712214 8.417955 4.868329 4.811436 5.424500 4.126809 4.796516 5.088834 4.260579 5.094833 5.111072 2.780925 5.062065 6.328491 6.236158 2.390665 2.389021 7.287677 7.312223 1.385163 1.386753 0.000000 7.199305 9.720039 7.994240 1.412764 3.977440 8.208417 8.196597 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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;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0935,4.0905,-.2933;-4.6954,-1.0705,-1.4071;-1.8845,-2.6973,2.2722;4.5723,1.6627,.6265;5.8851,-.2829,-.4911;-2.6147,-2.161,.1858;-2.4111,-1.9035,-1.2444;-4.0213,-2.3995,.53;-3.325,-.7733,-1.704;-4.8803,-1.2564,.0008;-1.6421,-2.3062,1.1159;.3209,-.845,.3995;-.2188,-2.0255,.7639;1.7774,-.7298,.1296;-.5002,.3886,.2553;2.4679,.4415,.4983;2.4932,-1.7604,-.4795;3.8337,.5673,.2875;-1.4104,.777,1.2458;-.3828,1.1818,-.895;4.5511,-.4924,-.3194;3.8677,-1.6436,-.7005;-2.2031,1.911,1.0891;-1.1736,2.3122,-1.0723;-2.0797,2.6609,-.075;3.9,2.7733,1.2309;6.6658,-1.3238,-1.0897;-2.6622,-2.817,-1.7967;-1.3724,-1.657,-1.4455;-4.1214,-2.4754,1.6107;-4.3424,-3.3462,.08;-3.0422,.1681,-1.2201;-3.2563,-.6518,-2.7862;-5.9374,-1.481,.1523;-4.634,-.3256,.5298;.4316,-2.8706,.9642;1.9221,1.2482,.9668;1.9829,-2.6586,-.8063;-1.4976,.1963,2.1562;.323,.9053,-1.6695;4.3954,-2.4546,-1.184;-2.9026,2.2034,1.8621;-1.0898,2.908,-1.9725;4.671,3.5232,1.4031;3.447,2.4898,2.1863;3.1349,3.1829,.5637;7.6871,-.9459,-1.1141;6.3299,-1.5323,-2.1104;6.6295,-2.239,-.4904; 0.2559456 0.1049161 0.0832694 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= 753 750 753 753 753 MxSgAt= 49 MxSgA2= 49. 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= 734 RedAO= T EigKep= 1.05D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 5.54D-07 NBFU= 729 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= 752 750 750 751 752 MxSgAt= 49 MxSgA2= 49. 1 1.03432409e+00 -6.89600694e-02 -1.63032751e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.008749639 -0.012341095 0.002090262 -0.009109312 -0.000068419 0.008769820 -0.005540666 0.005014887 -0.019874947 0.009473247 -0.004803141 -0.000241489 0.008356346 -0.006498774 -0.000953422 -0.001252247 0.000082497 -0.000324456 0.005520991 0.001089805 0.007490346 -0.006018642 0.003185592 -0.004011855 0.011295763 -0.005587129 0.005684670 -0.006822571 -0.000632705 -0.011788036 0.009959178 -0.001383801 0.012271483 0.001428801 -0.001886109 0.000603052 0.000759085 0.004353045 -0.001417916 -0.002517615 -0.000276567 -0.000773533 0.001143502 0.001177583 -0.000405685 -0.003410952 -0.004211729 -0.002914491 -0.000180666 0.004864168 0.002347157 -0.003807968 0.006453747 0.001792309 -0.001251603 0.001458613 -0.004568795 0.002591883 0.000338405 0.004148623 -0.007089789 0.000676761 -0.001463489 0.001275513 0.005842017 0.002814399 -0.002874414 -0.000292690 -0.004318368 0.001410209 -0.001823313 0.004658186 0.004332345 0.006237689 -0.001077298 -0.004142674 -0.010764977 -0.005061235 0.008380089 0.007652312 0.005407584 -0.001637103 0.001000623 -0.000100223 0.000109553 -0.000577940 -0.000916733 0.001328892 -0.000263972 -0.001068049 0.000193160 0.000664023 0.001483060 -0.001402579 -0.000116411 -0.001068725 -0.000913396 0.000299747 0.000705415 -0.000739391 0.000405638 0.001059712 0.001171022 -0.001051688 0.001224812 -0.001056544 0.000638416 -0.001090607 0.000639883 0.000314161 0.000484669 -0.000592313 0.000652969 0.000130121 0.000154082 0.001098783 -0.000148279 0.000705736 0.000408824 0.000196390 0.000845873 -0.000483440 0.000069126 -0.000848644 -0.000710939 -0.000263820 -0.000472421 -0.000859399 0.000684918 0.001772190 -0.000173258 0.000214858 -0.000158000 0.001867762 -0.001100957 -0.000654464 0.000669200 0.001878448 0.000928994 -0.001463153 -0.000536170 -0.001621886 -0.000764812 0.001084355 -0.000910837 0.000588194 -0.001805194 0.019874947 0.004241197 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1629.71654242283 -1629.71654423886 -0.000001816039 -1629.71654422866 0.000000010204 -1629.71654425941 -0.000000030745 -1629.71654425977 -0.000000000363 -1629.71654425982 -0.000000000050 -1629.71654425972 0.000000000095 -1629.71654425995 -0.000000000225 -1629.71654426 8 1.623660002328e+03 -9.058279293386e+03 3.185530045317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 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) PT92712.500S 2023-01-18T07:02:15.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 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 H H H H H H H H H H H H H H H H H H H H H H 0.410900 -0.207816 -0.419533 -0.251750 -0.248215 0.147091 -0.136480 -0.085147 -0.439067 -0.325329 -0.315952 1.570636 -0.481900 1.082495 0.649266 -0.009411 -0.739990 -1.167018 -0.637999 -0.783250 -0.204011 0.032410 -0.874970 -0.537979 0.555708 -0.253872 -0.231901 0.183262 0.201316 0.192742 0.178061 0.179725 0.185627 0.182560 0.166686 0.186756 0.180979 0.156364 0.186361 0.168132 0.162742 0.177228 0.174711 0.179410 0.169163 0.168196 0.178359 0.171728 0.172979 -0.00000 -101.55984 -19.16059 -19.15882 -19.13298 -19.09533 -14.35215 -10.28251 -10.24461 -10.24037 -10.23916 -10.21711 -10.21689 -10.21608 -10.21597 -10.20624 -10.20328 -10.20189 -10.19699 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1.12095 1.12759 1.13301 1.14381 1.14733 1.16061 1.16834 1.17485 1.17896 1.19872 1.20331 1.21475 1.21945 1.23438 1.24546 1.25525 1.25866 1.26610 1.26896 1.27548 1.28498 1.29383 1.30354 1.30808 1.31908 1.32723 1.32969 1.34451 1.34934 1.37431 1.38048 1.38757 1.40353 1.40541 1.41549 1.43297 1.44627 1.45123 1.45901 1.47563 1.47936 1.49208 1.49742 1.51310 1.51618 1.51710 1.52700 1.53323 1.53925 1.55126 1.55532 1.55724 1.56866 1.57407 1.57423 1.57776 1.58840 1.59022 1.59967 1.60259 1.60904 1.61266 1.61656 1.62052 1.62539 1.63725 1.64291 1.64992 1.65513 1.66389 1.66977 1.67595 1.67713 1.68756 1.68916 1.69294 1.69813 1.70688 1.71250 1.71844 1.71922 1.72212 1.73969 1.74221 1.74392 1.75990 1.76232 1.76824 1.77288 1.78183 1.78623 1.78789 1.80298 1.81077 1.81672 1.82682 1.83854 1.84359 1.86262 1.86752 1.87928 1.89299 1.89605 1.89953 1.90612 1.91334 1.91767 1.92382 1.93105 1.93401 1.94404 1.94979 1.96040 1.96754 1.97598 1.98316 1.99082 1.99707 2.00432 2.01305 2.01493 2.03239 2.03559 2.04329 2.05580 2.06674 2.07133 2.08654 2.09222 2.09903 2.10316 2.10935 2.12235 2.12942 2.14225 2.14682 2.15990 2.17042 2.18762 2.19660 2.20532 2.21968 2.22594 2.23162 2.23842 2.24758 2.25267 2.26415 2.28316 2.28689 2.29316 2.30811 2.31218 2.33030 2.33277 2.34889 2.37525 2.38680 2.42163 2.42723 2.44194 2.44622 2.45072 2.45535 2.46281 2.47379 2.47778 2.47935 2.48581 2.50362 2.51630 2.52351 2.53499 2.54262 2.55253 2.55455 2.55624 2.56779 2.57152 2.58324 2.60569 2.61275 2.61433 2.63038 2.64174 2.65759 2.66458 2.66760 2.68940 2.69256 2.70946 2.71859 2.72563 2.74306 2.74660 2.75937 2.77023 2.77697 2.78755 2.78977 2.79631 2.80330 2.81459 2.82062 2.82288 2.82969 2.83528 2.84171 2.84882 2.85743 2.86701 2.87435 2.88188 2.88499 2.88681 2.89367 2.90899 2.91336 2.92561 2.93747 2.94069 2.94583 2.95541 2.95794 2.96353 2.97843 2.98627 3.00322 3.01679 3.02182 3.03406 3.04268 3.05634 3.06213 3.08186 3.09588 3.11592 3.12121 3.13134 3.14078 3.16261 3.17213 3.18138 3.18765 3.19623 3.19853 3.20517 3.21416 3.23204 3.24561 3.27553 3.27881 3.32217 3.33615 3.34929 3.35992 3.37411 3.38465 3.40929 3.42794 3.45110 3.47628 3.50659 3.52475 3.54807 3.56922 3.60712 3.61136 3.64181 3.65913 3.70496 3.71046 3.75804 3.78319 3.78391 3.78821 3.80729 3.82132 3.84141 3.84381 3.85301 3.85670 3.88288 3.97531 3.99771 4.00236 4.03481 4.07033 4.07614 4.10159 4.11824 4.14715 4.15923 4.16959 4.17917 4.19645 4.23428 4.27198 4.31727 4.42590 4.46468 4.83874 4.85504 4.86581 4.99818 5.00769 5.06116 5.12371 5.13502 5.26287 5.32421 5.40144 5.50202 5.64579 5.70886 5.78986 5.87132 9.78560 23.58584 23.67829 23.80750 23.84005 23.88205 23.91554 23.91856 23.92547 23.93059 23.93336 23.93894 23.94602 23.96631 23.98332 24.03862 24.04951 24.09361 24.10194 24.16818 24.17541 24.23624 25.88978 26.13182 26.68565 35.56487 49.93047 49.93270 50.01330 50.03462 215.77931 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 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 H H H H H H H H H H H H H H H H H H H H H H 0.403555 -0.226019 -0.427777 -0.263428 -0.262807 0.128427 -0.168658 -0.072809 -0.405819 -0.324431 -0.344382 1.615813 -0.342015 1.100522 0.582285 0.176878 -0.802119 -1.302707 -0.581457 -0.882729 -0.213002 0.065189 -0.895878 -0.851063 0.811446 -0.246060 -0.228664 0.186161 0.198873 0.194440 0.179486 0.178610 0.188503 0.185629 0.170129 0.188804 0.185637 0.159316 0.190389 0.172240 0.164870 0.181156 0.180345 0.181870 0.170846 0.170675 0.180473 0.173808 0.175452 -0.00000 1.02944090e+00 -4.30718285e-03 -1.59815600e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6166 -0.0109 -4.0621 4.8319 -166.9148 -167.4158 -171.9464 -7.5463 -8.8443 19.1707 1.8442 1.3432 -3.1874 -7.5463 -8.8443 19.1707 93.7189 -4.3528 -40.2689 76.1448 -102.0193 6.4313 35.3970 49.4863 -38.5980 11.5033 -10868.0301 -4299.2705 -1192.1328 -428.8269 -672.0583 141.2667 152.1663 49.6457 107.2945 -2422.7414 -2116.0054 -962.3179 153.4946 72.1994 -74.3381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1629.7165443 8.284E-9 3.827E-6 1.6212376,1.0742654,-2.6955029,5.7972519,6.6359393,14.1046617 C01 [X(C21H22Cl1N1O4)] 1.0460445 0.0046299 1.5873371 -0.000002934 -0.000001945 0.000002451 -0.000001645 0.000003187 0.000011197 -0.000001145 -0.000004238 0.000014470 -0.000001269 0.000004459 0.000004346 -0.000000341 -0.000001083 -0.000013100 0.000006301 -0.000001886 -0.000001796 -0.000001223 -0.000001448 0.000005167 -0.000003448 -0.000000606 0.000004612 0.000003008 0.000002286 0.000000243 0.000003094 0.000001817 -0.000006574 -0.000011625 0.000001248 -0.000012293 -0.000010502 -0.000002602 -0.000005517 0.000009110 0.000003003 0.000002950 0.000004942 0.000002483 0.000004112 0.000003530 0.000001679 -0.000003212 0.000005482 -0.000003449 -0.000003418 -0.000002648 -0.000000629 -0.000004009 -0.000000306 -0.000007802 -0.000007563 -0.000003139 0.000000165 0.000004518 -0.000002536 0.000002567 0.000002453 -0.000000285 0.000002113 0.000003565 0.000004997 -0.000003684 -0.000004605 -0.000001621 -0.000000668 0.000001841 -0.000004264 -0.000003109 0.000000426 0.000006053 0.000005809 0.000002459 -0.000007314 -0.000000600 -0.000005378 -0.000000179 0.000001860 0.000001278 0.000002647 -0.000000211 0.000002179 0.000002111 0.000000672 0.000000732 -0.000000148 0.000001850 0.000002211 0.000000558 0.000001305 0.000002808 0.000001064 0.000002338 0.000003790 0.000001968 -0.000000469 0.000001480 0.000001399 0.000000339 0.000004345 -0.000001683 0.000000770 0.000002941 0.000002325 -0.000001308 0.000003231 -0.000000016 -0.000001075 -0.000001930 0.000000447 -0.000000637 -0.000001582 -0.000001690 0.000001627 0.000001118 0.000000210 -0.000000576 0.000000181 0.000001427 -0.000000431 -0.000002337 -0.000001017 0.000001107 0.000001606 0.000001913 0.000000639 0.000000470 -0.000001361 0.000000025 -0.000002763 -0.000001933 0.000000784 -0.000001007 -0.000000434 0.000000033 -0.000001944 0.000000128 -0.000002106 -0.000004453 0.000000937 -0.000001303 -0.000005011 0.000001056 -0.000002305 -0.000004688 365.68199999999973 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;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1004,-4.0144,.3775;-4.6397,1.1695,1.4733;-1.8515,2.744,-2.2457;4.5789,-1.6688,-.638;5.9223,.271,.4529;-2.5651,2.2288,-.1483;-2.3491,1.9787,1.2813;-3.9728,2.479,-.4796;-3.2693,.8607,1.7579;-4.8375,1.3479,.0661;-1.6008,2.3582,-1.0895;.355,.8824,-.3836;-.1769,2.0657,-.7503;1.813,.7545,-.1282;-.4766,-.3421,-.2227;2.488,-.426,-.4961;2.5452,1.782,.4666;3.8547,-.5639,-.2986;-1.4009,-.728,-1.2011;-.3551,-1.1288,.9315;4.5888,.4926,.2937;3.9207,1.6529,.6742;-2.2031,-1.853,-1.0286;-1.1551,-2.2501,1.1247;-2.0749,-2.5963,.1392;3.8894,-2.7767,-1.2279;6.7195,1.308,1.0364;-2.5854,2.8983,1.8301;-1.3109,1.7233,1.4733;-4.0834,2.5487,-1.5597;-4.2799,3.4317,-.0326;-3.0009,-.0866,1.2775;-3.1905,.7456,2.8402;-5.8939,1.582,-.0759;-4.6059,.4113,-.4592;.4798,2.903,-.9631;1.9295,-1.2303,-.9535;2.0473,2.6873,.7927;-1.4919,-.1524,-2.1145;.3615,-.8543,1.6968;4.4615,2.4619,1.1467;-2.9135,-2.1436,-1.7923;-1.0678,-2.8407,2.0279;4.6512,-3.5353,-1.403;3.4293,-2.495,-2.1804;3.1273,-3.1743,-.5501;7.7372,.9202,1.0528;6.3963,1.5265,2.0591;6.6859,2.2196,.4315; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization dimethomorph_E CONF1 octanol EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] 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 0 365.68199999999973 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;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1004,-4.0144,.3775;-4.6397,1.1695,1.4733;-1.8515,2.744,-2.2457;4.5789,-1.6688,-.638;5.9223,.271,.4529;-2.5651,2.2288,-.1483;-2.3491,1.9787,1.2813;-3.9728,2.479,-.4796;-3.2693,.8607,1.7579;-4.8375,1.3479,.0661;-1.6008,2.3582,-1.0895;.355,.8824,-.3836;-.1769,2.0657,-.7503;1.813,.7545,-.1282;-.4766,-.3421,-.2227;2.488,-.426,-.4961;2.5452,1.782,.4666;3.8547,-.5639,-.2986;-1.4009,-.728,-1.2011;-.3551,-1.1288,.9315;4.5888,.4926,.2937;3.9207,1.6529,.6742;-2.2031,-1.853,-1.0286;-1.1551,-2.2501,1.1247;-2.0749,-2.5963,.1392;3.8894,-2.7767,-1.2279;6.7195,1.308,1.0364;-2.5854,2.8983,1.8301;-1.3109,1.7233,1.4733;-4.0834,2.5487,-1.5597;-4.2799,3.4317,-.0326;-3.0009,-.0866,1.2775;-3.1905,.7456,2.8401;-5.8939,1.582,-.0759;-4.6059,.4113,-.4592;.4798,2.903,-.9631;1.9295,-1.2303,-.9535;2.0473,2.6873,.7927;-1.4919,-.1524,-2.1145;.3615,-.8543,1.6968;4.4615,2.4619,1.1467;-2.9135,-2.1436,-1.7923;-1.0678,-2.8407,2.0279;4.6512,-3.5353,-1.403;3.4293,-2.495,-2.1804;3.1273,-3.1743,-.5501;7.7372,.9202,1.0528;6.3963,1.5265,2.0591;6.6859,2.2196,.4315; Optimization dimethomorph_E CONF1 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 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 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 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 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 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/H/dimethomorph_E/gaussian/octanol/CONF1/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 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 22 23 23 24 24 26 26 26 27 27 27 25 9 10 11 18 26 21 27 7 8 11 9 28 29 10 30 31 32 33 34 35 13 13 14 15 36 16 17 19 20 18 37 22 38 21 23 39 24 40 22 41 25 42 25 43 44 45 46 47 48 49 1.7661 1.4333 1.4321 1.2445 1.3639 1.432 1.3612 1.4323 1.4673 1.4677 1.3536 1.5244 1.0966 1.0863 1.5247 1.088 1.0962 1.0956 1.0912 1.0913 1.0986 1.4928 1.3481 1.4858 1.4889 1.0851 1.4087 1.3949 1.4002 1.4021 1.3878 1.0808 1.397 1.0835 1.4163 1.3924 1.0834 1.3909 1.0837 1.3919 1.0817 1.3902 1.0827 1.3918 1.0828 1.0893 1.0947 1.0947 1.0892 1.0946 1.0945 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 9 18 21 7 7 8 6 6 6 9 9 28 6 6 6 10 10 30 2 2 2 7 7 32 2 2 2 8 8 34 3 3 6 13 13 14 11 11 12 12 12 16 12 12 19 14 14 18 14 14 22 4 4 16 15 15 23 15 15 24 5 5 18 17 17 21 19 19 25 20 20 25 1 1 23 4 4 4 44 44 45 5 5 5 47 47 48 2 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 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 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 10 26 27 8 11 11 9 28 29 28 29 29 10 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 6 13 13 14 15 15 12 36 36 16 17 17 19 20 20 18 37 37 22 38 38 16 21 21 23 39 39 24 40 40 18 22 22 21 41 41 25 42 42 25 43 43 23 24 24 44 45 46 45 46 46 47 48 49 48 49 49 110.7315 118.264 118.3658 112.9609 126.0764 120.6686 109.9241 108.2367 110.669 109.1749 110.4389 108.3401 109.6764 109.4186 108.9538 110.1917 109.8758 108.6995 110.9197 109.4789 106.7822 110.436 110.1105 109.0275 111.4547 106.7528 109.54 110.0765 109.9874 108.9495 122.1529 117.6429 120.1893 120.6278 122.0658 117.306 127.5981 112.4259 119.4637 119.8306 121.6719 118.4968 121.3214 120.1324 118.5428 121.1987 119.1129 119.6822 120.8075 120.1706 119.0111 124.6109 115.6681 119.7209 121.0919 119.8735 119.0317 121.115 119.7686 119.1091 115.8018 125.0228 119.1736 120.5918 119.2097 120.1941 118.8783 120.4912 120.6304 118.8393 120.6111 120.5489 119.2828 119.2044 121.5128 105.5653 111.2118 111.1647 109.4671 109.4771 109.8538 105.5657 111.1492 111.1442 109.4476 109.485 109.9442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 26 26 18 18 18 27 27 21 21 21 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 6 6 6 28 28 28 29 29 29 6 6 6 30 30 30 31 31 31 3 3 6 6 14 14 15 15 13 13 15 15 13 13 14 14 12 12 17 17 12 12 16 16 12 12 20 20 12 12 19 19 14 14 37 37 14 14 38 38 4 4 16 16 15 15 39 39 15 15 40 40 5 5 18 18 19 19 42 42 20 20 43 43 2 2 2 2 2 2 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 9 9 9 10 10 10 18 18 26 26 26 21 21 27 27 27 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 7 32 33 8 34 35 16 21 44 45 46 18 22 47 48 49 9 28 29 9 28 29 10 30 31 10 30 31 3 13 3 13 2 32 33 2 32 33 2 32 33 2 34 35 2 34 35 2 34 35 12 36 12 36 11 36 11 36 16 17 16 17 19 20 19 20 18 37 18 37 22 38 22 38 23 39 23 39 24 40 24 40 4 21 4 21 21 41 21 41 5 22 5 22 25 42 25 42 25 43 25 43 17 41 17 41 1 24 1 24 1 23 1 23 59.6355 -62.4849 179.619 -59.5751 -179.8056 62.3751 -0.6714 179.3386 -179.4423 61.9242 -60.8219 179.4847 -1.0082 -179.3153 62.1074 -60.696 53.3824 -65.779 175.6406 -132.8573 107.9813 -10.5991 -52.8965 -173.8761 67.4062 132.9653 11.9857 -106.732 -170.2457 8.3217 3.0728 -178.3598 -55.8805 65.6803 -173.8593 62.7049 -175.7344 -55.2739 -178.2751 -56.7143 63.7461 55.3238 173.5773 -66.3673 175.8353 -65.9112 54.1442 -64.4166 53.8369 173.8923 -117.2378 54.4116 64.1314 -124.2192 177.7037 6.5733 -2.0549 -173.1852 -143.4982 36.1983 36.2715 -144.032 47.9846 -131.3349 -131.7815 48.8989 178.5164 -0.5756 -1.1897 179.7183 -178.7138 2.4944 0.9867 -177.8052 -178.1637 2.4685 1.1664 -178.2014 177.7016 -1.3012 -1.6366 179.3605 -179.4351 0.5545 -0.3482 179.6414 -0.156 -179.3899 178.6497 -0.5842 -0.1749 -179.7125 179.8346 0.297 0.0326 -179.8888 179.4056 -0.5158 0.8911 -178.8002 179.9004 0.2091 -179.9881 -0.7617 -0.4964 178.73 179.2881 -0.8151 -0.7906 179.1062 -179.7441 0.359 -0.0526 -179.9494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00202 0.00320 0.00406 0.00539 0.00699 0.00796 0.01053 0.01301 0.01350 0.01378 0.01420 0.01664 0.01721 0.01726 0.01754 0.01865 0.01941 0.02039 0.02061 0.02252 0.02295 0.02364 0.02461 0.02498 0.02599 0.02644 0.02674 0.02766 0.02803 0.02849 0.02994 0.03093 0.03678 0.03911 0.04397 0.04532 0.04670 0.05129 0.05468 0.05824 0.06840 0.07537 0.07794 0.08475 0.08492 0.08547 0.08560 0.08567 0.08603 0.09069 0.10108 0.10272 0.10596 0.11230 0.11448 0.11561 0.11906 0.11941 0.11982 0.12299 0.12472 0.12672 0.12743 0.12908 0.15246 0.16212 0.17770 0.18024 0.18287 0.18348 0.18492 0.18542 0.18650 0.18881 0.19030 0.19059 0.19266 0.19363 0.19475 0.19744 0.20427 0.21760 0.22066 0.22549 0.24523 0.24655 0.24944 0.25475 0.26452 0.26981 0.27074 0.27644 0.28744 0.29409 0.30209 0.30721 0.31092 0.31689 0.32278 0.32662 0.32778 0.32871 0.32886 0.32951 0.33190 0.33564 0.33783 0.34079 0.34176 0.34511 0.34694 0.34774 0.34965 0.35436 0.35572 0.35668 0.35741 0.35843 0.36019 0.36055 0.36105 0.36198 0.36469 0.36625 0.38573 0.40232 0.41132 0.42249 0.43009 0.44561 0.45834 0.46062 0.46146 0.46724 0.48602 0.50516 0.53189 0.54103 0.56843 0.71288 0.84632 Angle between quadratic step and forces= 73.99 degrees. 1 2 0.00051108 0.00000014 0.00000007 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 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 3.33754 2.70851 2.70636 2.35169 2.57748 2.70614 2.57231 2.70664 2.77283 2.77348 2.55790 2.88066 2.07235 2.05286 2.88121 2.05602 2.07161 2.07034 2.06211 2.06225 2.07597 2.82089 2.54763 2.80768 2.81356 2.05057 2.66213 2.63590 2.64599 2.64961 2.62251 2.04234 2.64004 2.04746 2.67638 2.63130 2.04735 2.62847 2.04794 2.63033 2.04417 2.62710 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0.00002 -0.00001 0.00006 -0.00001 0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00005 -0.00002 0.00002 0.00005 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00000 3.33756 2.70852 2.70640 2.35166 2.57746 2.70615 2.57231 2.70665 2.77284 2.77349 2.55789 2.88065 2.07235 2.05286 2.88119 2.05602 2.07161 2.07034 2.06211 2.06225 2.07597 2.82092 2.54762 2.80770 2.81355 2.05056 2.66214 2.63588 2.64598 2.64962 2.62250 2.04234 2.64005 2.04746 2.67639 2.63130 2.04735 2.62847 2.04794 2.63032 2.04417 2.62710 2.04607 2.63016 2.04612 2.05842 2.06859 2.06871 2.05831 2.06847 2.06834 1.93261 2.06406 2.06585 1.97155 2.20046 2.10605 1.91853 1.88910 1.93153 1.90547 1.92752 1.89089 1.91421 1.90971 1.90160 1.92322 1.91769 1.89716 1.93592 1.91077 1.86370 1.92747 1.92179 1.90288 1.94523 1.86318 1.91184 1.92121 1.91967 1.90152 2.13198 2.05327 2.09768 2.10533 2.13047 2.04738 2.22695 1.96227 2.08503 2.09143 2.12357 2.06817 2.11748 2.09669 2.06896 2.11531 2.07891 2.08886 2.10848 2.09737 2.07714 2.17487 2.01880 2.08952 2.11345 2.09218 2.07750 2.11386 2.09036 2.07884 2.02112 2.18206 2.07998 2.10472 2.08060 2.09779 2.07481 2.10296 2.10541 2.07413 2.10505 2.10399 2.08187 2.08051 2.12081 1.84245 1.94099 1.94020 1.91058 1.91073 1.91732 1.84246 1.93991 1.93983 1.91023 1.91087 1.91890 1.04086 -1.09055 3.13497 -1.03982 -3.13823 1.08863 -0.01108 3.13065 -3.13221 1.08043 -1.06190 3.13321 -0.01692 -3.13015 1.08346 -1.05987 0.93167 -1.14810 3.06547 -2.31886 1.88455 -0.18506 -0.92323 -3.03473 1.17645 2.32070 0.20920 -1.86280 -2.97137 0.14523 0.05357 -3.11301 -0.97528 1.14636 -3.03441 1.09444 -3.06710 -0.96469 -3.11146 -0.98981 1.11260 0.96562 3.02951 -1.15830 3.06894 -1.15035 0.94502 -1.12424 0.93965 3.03502 -2.04603 0.94983 1.11944 -2.16789 3.10147 0.11467 -0.03599 -3.02280 -2.50432 0.63194 0.63334 -2.51359 0.83750 -2.29214 -2.30010 0.85345 3.11568 -0.01007 -0.02074 3.13668 -3.11914 0.04353 0.01718 -3.10333 -3.10952 0.04312 0.02031 -3.11024 3.10145 -0.02276 -0.02852 3.13046 -3.13175 0.00970 -0.00608 3.13536 -0.00270 -3.13096 3.11805 -0.01020 -0.00300 -3.13658 3.13873 0.00514 0.00059 -3.13963 3.13123 -0.00899 0.01554 -3.12068 3.13986 0.00364 -3.14143 -0.01331 -0.00864 3.11948 3.12917 -0.01421 -0.01380 3.12601 -3.13713 0.00625 -0.00090 -3.14071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.002862 0.000511 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.257078e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 761 A 734 A 734 1165 761 102 102 2619.4296898324 49 49 49 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 -0.0592095653 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.517485 0.000000 7.356425 4.907571 0.000000 8.093517 9.874009 7.962911 0.000000 9.989018 10.649172 8.592475 2.599568 0.000000 6.288075 2.838250 2.274591 8.152772 8.731022 0.000000 6.107219 2.436859 3.643249 8.061374 8.486441 1.467318 0.000000 6.607508 2.443972 2.773037 9.505869 10.181302 1.467663 2.446885 0.000000 5.069569 1.433282 4.646080 8.586807 9.302531 2.449737 1.524380 2.849541 0.000000 5.645226 1.432146 4.026147 9.912858 10.820480 2.446542 2.840120 1.524672 2.357665 0.000000 6.708955 4.149107 1.244458 7.389858 7.958232 1.353585 2.514825 2.452111 3.624017 3.582130 0.000000 6.041289 5.336413 3.435349 4.941136 5.662951 3.224125 3.359487 4.613924 4.209758 5.232643 2.549799 0.000000 6.840025 5.065997 2.345367 6.047838 6.470609 2.468323 2.975532 3.827988 4.160077 4.785702 1.492751 1.348148 0.000000 6.865817 6.661399 4.676631 3.712471 4.178269 4.619712 4.561662 6.047590 5.422036 6.679733 3.892350 1.485758 2.462904 0.000000 4.553050 4.742609 3.937891 5.243194 6.463666 3.313084 3.339801 4.499759 3.628846 4.685783 3.050673 1.488872 2.483039 2.540431 0.000000 6.698543 7.564955 5.651670 2.436500 3.630565 5.718629 5.686819 7.083909 6.315313 7.558163 4.982224 2.504865 3.657128 1.408741 2.978413 0.000000 8.091909 7.280912 5.254835 4.154976 3.699730 5.166545 4.965613 6.623153 6.027029 7.406285 4.465788 2.515824 2.995191 1.394857 3.757433 2.409401 0.000000 7.793384 8.848710 6.877105 1.363944 2.353077 7.002564 6.888332 8.400162 7.550555 8.907447 6.239191 3.787779 4.834517 2.436367 4.337693 1.387773 2.793499 0.000000 4.022495 4.608933 3.653647 6.079539 7.573903 3.347532 3.793076 4.173713 3.843225 4.210114 3.094657 2.518872 3.083182 3.698420 1.400196 3.963857 4.965207 5.335103 0.000000 4.021269 4.892183 5.228088 5.205699 6.449375 4.162144 3.708766 5.300494 3.624039 5.193736 4.218445 2.505711 3.614538 3.061085 1.402116 3.258135 4.135267 4.422091 2.408860 0.000000 8.913083 9.328121 7.279716 2.353653 1.361207 7.374773 7.163676 8.822948 8.001785 9.467687 6.610956 4.305292 5.125981 2.819804 5.159584 2.425003 2.422482 1.416282 6.292891 5.241860 0.000000 9.027896 8.611223 6.560087 3.631641 2.442339 6.563084 6.307618 8.020088 7.314286 8.784581 5.839145 3.798328 4.357734 2.427639 4.911325 2.782828 1.397050 2.421808 6.124170 5.107508 1.391911 0.000000 2.730169 4.618601 4.768378 6.795771 8.528144 4.191233 4.476433 4.711584 4.033021 4.287648 4.254439 3.800252 4.420272 4.872254 2.431678 4.932206 6.164026 6.236346 1.392425 2.789599 7.306132 7.258942 0.000000 2.730439 4.894640 6.065123 6.026913 7.543031 4.865062 4.396913 5.733866 3.814178 5.256058 5.131979 3.790463 4.806064 4.405302 2.432325 4.384829 5.512081 5.474240 2.790412 1.390926 6.419078 6.418763 2.427463 0.000000 1.766149 4.747562 5.852951 6.762973 8.501548 4.858448 4.723395 5.453768 3.999747 4.816035 5.126545 4.275407 5.111555 5.139594 2.786961 5.092595 6.373586 6.283560 2.396092 2.395720 7.346416 7.368195 1.390203 1.391830 0.000000 7.277884 9.778279 8.029440 1.432026 4.030644 8.238976 8.235856 9.486673 8.566987 9.738878 7.518576 5.156903 6.341207 4.241446 5.099032 2.832854 5.045717 2.400179 5.673254 5.039325 3.673163 4.820785 6.165413 5.591012 6.121699 0.000000 11.189015 11.368468 9.289606 4.030831 1.432290 9.405087 9.096733 10.862592 10.024852 11.597733 8.651639 6.534930 7.164269 5.073132 7.489523 4.822998 4.239587 3.673396 8.665674 7.483266 2.399352 2.843139 9.688660 8.641645 9.663945 5.460900 0.000000 7.082359 2.708484 4.144233 8.847453 9.010067 2.088724 1.096640 2.726731 2.150465 3.253721 3.128052 4.196477 3.626696 5.270381 4.377307 6.496308 5.424852 7.615383 4.872448 4.690301 7.721198 6.724383 5.558086 5.389715 5.771514 9.136746 9.473185 0.000000 6.109311 3.374554 3.894296 7.117117 7.447797 2.111487 1.086325 3.386860 2.158794 3.815481 2.656123 2.632576 2.519490 3.641702 2.799651 4.788499 3.985797 5.920694 3.628935 3.056328 6.140993 5.292769 4.454770 3.991650 4.585033 7.388452 8.053003 1.769867 0.000000 6.913183 3.377912 2.343173 9.678469 10.457225 2.097512 3.376941 1.088000 3.810272 2.157199 2.533895 4.884576 4.018658 6.327429 4.811753 7.291343 6.973720 8.619329 4.249793 5.799165 9.103254 8.358176 4.815791 6.229668 5.778492 9.593518 11.179576 3.722451 4.191348 0.000000 7.550081 2.741339 3.356754 10.240118 10.691627 2.097848 2.750536 1.096247 3.292011 2.159371 3.073516 5.301347 4.383591 6.655826 5.361203 7.803926 7.039386 9.066853 5.191997 6.093593 9.348669 8.421024 5.764792 6.586854 6.420967 10.330070 11.253434 2.573979 3.741883 1.774904 0.000000 4.030778 2.074086 4.663316 7.976568 8.968375 2.753875 2.165704 3.257918 1.095578 2.626460 3.679592 3.867818 4.088925 5.084964 2.947481 5.778324 5.908349 7.050634 3.019014 2.864626 7.675021 7.162319 3.012355 2.847968 2.907199 7.809607 9.822924 3.063899 2.483968 4.020679 3.966218 0.000000 5.360082 2.036723 5.626080 8.848187 9.432269 3.394402 2.158329 3.825846 1.091222 3.281863 4.535315 4.793938 4.869903 5.817730 4.234287 6.689472 6.293352 7.823172 4.658940 3.898164 8.189327 7.488934 4.763899 4.007491 4.439424 8.892755 10.088521 2.453612 2.521291 4.838059 4.081039 1.780615 0.000000 6.271236 2.035426 4.732807 10.980116 11.900460 3.391795 3.816320 2.158212 3.281953 1.091296 4.478814 6.295419 5.776929 7.751356 5.750675 8.629301 8.458878 9.984481 5.175782 6.248317 10.545556 9.843472 5.131119 6.211461 5.664727 10.772111 12.665311 4.038661 4.839799 2.532537 2.455258 3.603487 4.063374 0.000000 4.748991 2.076124 4.027441 9.419103 10.568594 2.750397 3.252507 2.162518 2.627489 1.098556 3.635649 4.983762 4.736877 6.436589 4.204092 7.143257 7.339915 8.518157 3.481411 4.730255 9.225774 8.690767 3.350291 4.636751 3.976128 9.106304 11.458893 3.937994 4.038908 2.460162 3.067773 2.416562 3.605635 1.782237 0.000000 7.903426 5.928697 2.665536 6.148969 6.209172 3.223262 3.727481 4.498785 5.062600 5.634733 2.154448 2.105727 1.085113 2.662820 3.463103 3.915743 2.750775 4.883773 4.096017 4.532263 4.926791 4.010425 5.460850 5.795282 6.163071 6.629775 6.743631 4.146950 3.245634 4.615641 4.878460 5.106116 5.708710 6.569251 5.685606 0.000000 5.901088 7.402884 5.635684 2.703923 4.491617 5.728427 5.796443 6.987198 6.225088 7.312927 5.035783 2.695784 3.916814 2.152693 2.666923 1.080758 3.386672 2.139945 3.377196 2.963628 3.405196 3.863578 4.179953 3.856632 4.369838 2.511543 5.774719 6.721468 5.011296 7.127647 7.819136 5.531190 6.671618 8.359699 6.756531 4.380139 0.000000 8.460706 6.890750 4.943209 5.237521 4.579298 4.729656 4.479879 6.156589 5.703868 7.051343 4.118184 2.739580 2.777414 2.153742 4.071624 3.398211 1.083469 3.876643 5.246843 4.511429 3.394836 2.143324 6.480496 5.894336 6.733224 6.109914 4.877680 4.752132 3.559477 6.567976 6.424020 5.780445 5.949489 8.064593 7.142258 2.363530 4.290750 0.000000 4.869472 4.952568 2.921633 6.429157 7.857568 3.269163 4.099705 3.968903 4.379577 4.266013 2.713974 2.734491 2.917194 3.961081 2.155344 4.305055 5.167397 5.661523 1.083411 3.394664 6.571861 6.350758 2.139351 3.873701 3.375117 6.052373 8.915629 5.105079 4.052533 3.784132 4.995292 3.713015 5.314120 5.151847 3.571390 3.814225 3.770353 5.388969 0.000000 4.869478 5.399742 5.778274 4.888920 5.808330 4.634052 3.942798 5.885001 4.015899 5.876890 4.683348 2.710014 3.847624 2.832935 2.156210 3.084590 3.637570 4.033480 3.394101 1.083721 4.653233 4.472140 3.873300 2.139094 3.375973 4.969540 6.748080 4.773201 3.080626 6.476244 6.550019 3.474282 4.059955 6.943134 5.560988 4.604959 3.102319 4.025166 4.295733 0.000000 9.985794 9.198274 7.172288 4.501285 2.723118 7.148722 6.829065 8.589683 7.918486 9.427568 6.462429 4.658345 5.026926 3.399257 5.841433 3.864364 2.144028 3.407753 7.074982 6.011520 2.149893 1.081727 8.232061 7.331382 8.326183 5.779994 2.538168 7.093414 5.828587 8.963684 8.873707 7.886629 8.022835 10.464323 9.434034 4.527684 4.945100 2.450420 7.274090 5.301831 0.000000 2.871052 4.961905 5.022138 7.595615 9.430926 4.684161 5.172869 4.920725 4.664375 4.398438 4.741594 4.671542 5.127596 5.788566 3.412804 5.814300 7.092935 7.108766 2.154325 3.872284 8.220930 8.197739 1.082734 3.407644 2.153785 6.855558 10.616488 6.216869 5.308951 4.841472 6.003962 3.696256 5.466636 5.070417 3.342014 6.137489 4.999190 7.391086 2.467639 4.955969 9.178109 0.000000 2.869332 5.398900 7.075870 6.353400 7.811885 5.716467 5.042441 6.559431 4.315131 5.966923 6.085311 4.658480 5.708345 5.086582 3.414390 4.984553 6.071337 5.901521 3.873152 2.154257 6.790804 6.849159 3.406905 1.082762 2.154419 5.931184 8.879074 5.939574 4.603985 7.142168 7.342157 3.447505 4.245882 6.875882 5.411055 6.658155 4.523971 6.464414 4.956439 2.469526 7.711495 4.299645 0.000000 7.967906 10.804126 9.078823 2.018500 4.421358 9.320611 9.306697 10.554543 9.594323 10.772159 8.597661 6.246005 7.423418 5.299328 6.155039 3.894824 6.016981 3.268503 6.674593 6.025327 4.371109 5.636137 7.067695 6.461754 6.964260 1.089270 5.804057 10.208472 8.454133 10.645795 11.409720 8.810966 9.890559 11.796055 10.107447 7.684120 3.594826 7.093826 7.048945 5.932872 6.519473 7.701458 6.705290 0.000000 7.175571 9.585774 7.438993 2.093637 4.560756 7.897875 8.086287 9.078838 8.464207 9.389087 7.074345 4.907821 5.987445 4.169339 4.870747 2.829080 5.106943 2.729677 5.235722 5.086513 4.048602 5.059200 5.784751 5.656898 5.973897 1.094655 5.969666 9.019360 7.322096 9.070022 9.958457 7.687971 8.917943 10.391011 8.716309 6.270555 2.313925 6.132343 5.450722 5.209295 6.058549 6.364337 6.168772 1.783125 0.000000 6.352259 9.126269 7.917696 2.093112 4.548381 7.858610 7.739406 9.076140 7.907253 9.179759 7.297570 4.916279 6.197945 4.164170 4.595308 2.822152 5.092789 2.721402 5.187802 4.301899 4.036483 5.042788 5.512588 4.690208 5.279450 1.094719 5.959175 8.670426 6.912117 9.261001 9.938482 7.101302 8.171525 10.209264 8.524512 6.641734 2.318732 6.109593 5.737252 4.252156 6.035306 6.252733 4.935217 1.783287 1.791827 0.000000 11.927310 12.386564 10.302897 4.420023 2.018689 10.454316 10.144324 11.912312 11.029256 12.620592 9.687957 7.520787 8.197319 6.043044 8.407581 5.636086 5.295566 4.370672 9.555228 8.348553 3.266796 3.904588 10.527729 9.440833 10.463221 5.802907 1.089212 10.539179 9.093401 12.214938 12.324626 10.787550 11.074293 13.693736 12.445781 7.788828 6.509947 5.963708 9.816231 7.613482 3.621614 11.441945 9.624127 5.950306 6.377724 6.370607 0.000000 11.122834 11.057300 9.382960 4.559328 2.093055 9.255952 8.791600 10.717788 9.693201 11.410592 8.634788 6.548251 7.168695 5.136814 7.479002 5.061258 4.175183 4.048295 8.746928 7.341882 2.730030 2.839457 9.741925 8.494689 9.614883 5.967107 1.094591 9.088776 7.731919 11.133972 11.044723 9.566634 9.650199 12.474354 11.341684 6.784822 6.052132 4.676041 9.080813 6.497579 2.334720 10.722628 8.647928 6.376059 6.553591 6.292156 1.782811 0.000000 11.603333 11.421784 8.962664 4.550026 2.092940 9.269153 9.078118 10.700742 10.134702 11.562067 8.426308 6.521743 6.965481 5.119063 7.634907 5.047938 4.163880 4.036901 8.760728 7.812617 2.720217 2.833049 9.885961 9.052061 10.001529 5.961211 1.094520 9.400774 8.079628 10.956806 11.042323 9.993408 10.272164 12.606129 11.470301 6.397505 6.036813 4.676123 8.887317 7.144783 2.349115 10.776356 9.395490 6.373707 6.297200 6.536064 1.783164 1.792604 0.000000 C21H22ClNO4 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 0 365.68199999999973 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;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0935,4.0905,-.2933;-4.6954,-1.0705,-1.4071;-1.8845,-2.6973,2.2722;4.5723,1.6627,.6265;5.8851,-.2829,-.4911;-2.6147,-2.161,.1858;-2.4111,-1.9035,-1.2444;-4.0213,-2.3995,.53;-3.325,-.7733,-1.704;-4.8803,-1.2564,.0008;-1.6421,-2.3062,1.1159;.3209,-.845,.3995;-.2188,-2.0255,.7639;1.7774,-.7298,.1296;-.5002,.3886,.2553;2.4679,.4415,.4983;2.4932,-1.7604,-.4795;3.8337,.5673,.2875;-1.4104,.777,1.2458;-.3828,1.1818,-.895;4.5511,-.4924,-.3194;3.8677,-1.6436,-.7005;-2.2031,1.911,1.0891;-1.1736,2.3122,-1.0723;-2.0797,2.6609,-.075;3.9,2.7733,1.2309;6.6658,-1.3238,-1.0897;-2.6622,-2.817,-1.7967;-1.3724,-1.657,-1.4455;-4.1214,-2.4754,1.6107;-4.3424,-3.3462,.08;-3.0422,.1681,-1.2201;-3.2563,-.6518,-2.7862;-5.9374,-1.481,.1523;-4.634,-.3256,.5298;.4316,-2.8706,.9642;1.9221,1.2482,.9668;1.9829,-2.6586,-.8063;-1.4976,.1963,2.1562;.323,.9053,-1.6695;4.3954,-2.4546,-1.184;-2.9026,2.2034,1.8621;-1.0898,2.908,-1.9725;4.671,3.5232,1.4031;3.447,2.4898,2.1863;3.1349,3.1829,.5637;7.6871,-.9459,-1.1141;6.3299,-1.5323,-2.1104;6.6295,-2.239,-.4904; 0.2559456 0.1049161 0.0832694 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= 734 RedAO= T EigKep= 1.05D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 5.54D-07 NBFU= 729 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= 752 750 750 751 752 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.71654425997 -1629.71654425992 0.000000000050 -1629.71654426 2 1.623660002518e+03 -9.058279296197e+03 3.185530047938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15205 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 760000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 3.71D+02 8.00D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 5.48D+01 1.26D+00. 147 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 6.12D-01 9.41D-02. 147 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 2.62D-03 5.84D-03. 147 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 7.62D-06 2.38D-04. 134 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 1.66D-08 1.24D-05. 50 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 2.38D-11 4.14D-07. 3 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 2.98D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 922 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 399.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 465.765 -14.304 412.760 -29.885 -8.318 320.802 479.305 -11.051 456.894 -36.857 -12.793 377.424 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73373.300S 2023-01-18T11:05:22.000 -101.55984 -19.16059 -19.15882 -19.13298 -19.09533 -14.35215 -10.28251 -10.24461 -10.24037 -10.23916 -10.21711 -10.21689 -10.21608 -10.21597 -10.20624 -10.20328 -10.20189 -10.19699 -10.19104 -10.19067 -10.18881 -10.18834 -10.18781 -10.18147 -10.17725 -10.17678 -10.17533 -9.47445 -7.23886 -7.22941 -7.22902 -1.08231 -1.06154 -1.04828 -1.03862 -0.94172 -0.90114 -0.87212 -0.85045 -0.81300 -0.78152 -0.76822 -0.76458 -0.75559 -0.74361 -0.72462 -0.70679 -0.69413 -0.66446 -0.64493 -0.62786 -0.61570 -0.60624 -0.60133 -0.57446 -0.55204 -0.54461 -0.53279 -0.51411 -0.50251 -0.49163 -0.48599 -0.48308 -0.48116 -0.47761 -0.47707 -0.46678 -0.46252 -0.46066 -0.45358 -0.45198 -0.44193 -0.43820 -0.43585 -0.43057 -0.41844 -0.41098 -0.40547 -0.40263 -0.39390 -0.39288 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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 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 H H H H H H H H H H H H H H H H H H H H H H 0.403555 -0.226019 -0.427777 -0.263428 -0.262807 0.128427 -0.168658 -0.072809 -0.405819 -0.324431 -0.344382 1.615813 -0.342015 1.100522 0.582285 0.176878 -0.802119 -1.302707 -0.581457 -0.882729 -0.213002 0.065189 -0.895878 -0.851063 0.811446 -0.246060 -0.228664 0.186161 0.198873 0.194440 0.179486 0.178610 0.188503 0.185629 0.170129 0.188804 0.185637 0.159316 0.190389 0.172240 0.164870 0.181156 0.180345 0.181870 0.170846 0.170675 0.180473 0.173808 0.175452 -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 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 0.403555 -0.226019 -0.427777 -0.263428 -0.262807 0.128427 0.216376 0.301117 -0.038706 0.031326 -0.344382 1.615813 -0.153211 1.100522 0.582285 0.362516 -0.642803 -1.302707 -0.391069 -0.710489 -0.213002 0.230059 -0.714722 -0.670718 0.811446 0.277330 0.301069 0.00000 1.02944083e+00 -4.30720137e-03 -1.59815598e+00 4.65764806e+02 -1.43042164e+01 4.12759834e+02 -2.98852711e+01 -8.31829300e+00 3.20802312e+02 -5.4307 -0.0019 -0.0019 -0.0012 1.9739 6.6200 20.9425 30.3921 34.5626 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.5309 30.3007 34.5281 46.3533 56.0467 73.8937 74.6769 82.4834 94.7566 100.7246 130.8054 142.8056 155.7041 180.7460 196.0807 202.3398 218.0380 222.4049 252.8272 281.0677 291.5429 304.5417 318.0196 325.3549 335.4721 366.8981 382.8747 390.8131 420.8957 431.3255 435.9095 466.2522 474.8552 477.8390 509.4705 522.2866 566.7692 577.8808 594.7919 610.9132 628.0886 640.2037 658.4641 678.3077 710.6827 737.6452 749.2813 759.1751 775.9828 795.1637 826.8384 838.8965 844.4368 852.0443 856.2213 859.8164 878.7125 892.1660 934.4124 948.7661 973.5145 981.6122 997.6474 998.0102 1025.6459 1028.8068 1029.8160 1045.2721 1076.3887 1079.6515 1094.9587 1109.1944 1135.6817 1141.8023 1158.9974 1169.5175 1171.1571 1175.5585 1195.5939 1208.1515 1210.2420 1210.8662 1231.3179 1244.6118 1263.0513 1269.9327 1281.0005 1294.5380 1309.3664 1319.0745 1329.7586 1330.4828 1343.5886 1358.1308 1378.2642 1391.8728 1394.4161 1421.1146 1424.0862 1433.8239 1470.1867 1474.5215 1475.9797 1477.5967 1484.0514 1485.5021 1486.6959 1490.8235 1491.4720 1492.5644 1495.6516 1516.9762 1538.6738 1592.4303 1599.6067 1607.9655 1625.9166 1628.5959 1655.3178 2999.3749 3015.0220 3015.9025 3018.7098 3026.1109 3045.5176 3082.5334 3083.8042 3102.1080 3108.5589 3137.0859 3138.1106 3141.0149 3154.4623 3166.8050 3182.2033 3182.8967 3186.5474 3201.1351 3202.4681 3208.2718 3211.7159 4.0719 5.8332 7.7516 5.5949 4.3999 3.6564 4.0827 5.5711 3.9603 4.6450 4.5190 6.2602 4.2944 4.0936 4.7261 2.7215 2.8085 3.5177 1.2742 1.6918 4.4809 3.2175 2.8324 4.7681 3.9898 5.3769 5.7051 4.0898 2.9528 4.5486 2.1480 5.4401 3.1204 2.9770 5.1004 4.2046 5.1092 4.5846 3.8421 3.2431 4.2305 6.1318 3.2908 3.3371 5.4341 3.9510 3.3020 3.6219 4.7423 5.2637 1.6409 2.5516 1.5090 2.1934 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Gaussian 16 18-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] 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 0 365.68199999999973 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oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/octanol/CONF1 #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 dimethomorph_E CONF1 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 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 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 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 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 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 761 A 734 A 734 1165 761 102 102 2619.4296898324 49 49 49 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 -0.0592095653 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.517485 0.000000 7.356425 4.907571 0.000000 8.093517 9.874009 7.962911 0.000000 9.989018 10.649172 8.592475 2.599568 0.000000 6.288075 2.838250 2.274591 8.152772 8.731022 0.000000 6.107219 2.436859 3.643249 8.061374 8.486441 1.467318 0.000000 6.607508 2.443972 2.773037 9.505869 10.181302 1.467663 2.446885 0.000000 5.069569 1.433282 4.646080 8.586807 9.302531 2.449737 1.524380 2.849541 0.000000 5.645226 1.432146 4.026147 9.912858 10.820480 2.446542 2.840120 1.524672 2.357665 0.000000 6.708955 4.149107 1.244458 7.389858 7.958232 1.353585 2.514825 2.452111 3.624017 3.582130 0.000000 6.041289 5.336413 3.435349 4.941136 5.662951 3.224125 3.359487 4.613924 4.209758 5.232643 2.549799 0.000000 6.840025 5.065997 2.345367 6.047838 6.470609 2.468323 2.975532 3.827988 4.160077 4.785702 1.492751 1.348148 0.000000 6.865817 6.661399 4.676631 3.712471 4.178269 4.619712 4.561662 6.047590 5.422036 6.679733 3.892350 1.485758 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10.956806 11.042323 9.993408 10.272164 12.606129 11.470301 6.397505 6.036813 4.676123 8.887317 7.144783 2.349115 10.776356 9.395490 6.373707 6.297200 6.536064 1.783164 1.792604 0.000000 C21H22ClNO4 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 0 365.68199999999973 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;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0935,4.0905,-.2933;-4.6954,-1.0705,-1.4071;-1.8845,-2.6973,2.2722;4.5723,1.6627,.6265;5.8851,-.2829,-.4911;-2.6147,-2.161,.1858;-2.4111,-1.9035,-1.2444;-4.0213,-2.3995,.53;-3.325,-.7733,-1.704;-4.8803,-1.2564,.0008;-1.6421,-2.3062,1.1159;.3209,-.845,.3995;-.2188,-2.0255,.7639;1.7774,-.7298,.1296;-.5002,.3886,.2553;2.4679,.4415,.4983;2.4932,-1.7604,-.4795;3.8337,.5673,.2875;-1.4104,.777,1.2458;-.3828,1.1818,-.895;4.5511,-.4924,-.3194;3.8677,-1.6436,-.7005;-2.2031,1.911,1.0891;-1.1736,2.3122,-1.0723;-2.0797,2.6609,-.075;3.9,2.7733,1.2309;6.6658,-1.3238,-1.0897;-2.6622,-2.817,-1.7967;-1.3724,-1.657,-1.4455;-4.1214,-2.4754,1.6107;-4.3424,-3.3462,.08;-3.0422,.1681,-1.2201;-3.2563,-.6518,-2.7862;-5.9374,-1.481,.1523;-4.634,-.3256,.5298;.4316,-2.8706,.9642;1.9221,1.2482,.9668;1.9829,-2.6586,-.8063;-1.4976,.1963,2.1562;.323,.9053,-1.6695;4.3954,-2.4546,-1.184;-2.9026,2.2034,1.8621;-1.0898,2.908,-1.9725;4.671,3.5232,1.4031;3.447,2.4898,2.1863;3.1349,3.1829,.5637;7.6871,-.9459,-1.1141;6.3299,-1.5323,-2.1104;6.6295,-2.239,-.4904; 0.2559456 0.1049161 0.0832694 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= 734 RedAO= T EigKep= 1.05D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 5.54D-07 NBFU= 729 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= 752 750 750 751 752 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.71654425994 -1629.71654425991 0.000000000033 -1629.71654426 2 1.623660002577e+03 -9.058279297027e+03 3.185530048710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 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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0.33667 0.33911 0.34313 0.34490 0.34670 0.34693 0.35084 0.35263 0.35787 0.36008 0.36132 0.36646 0.37118 0.37375 0.37628 0.37845 0.38612 0.39459 0.40264 0.40784 0.41253 0.41792 0.42177 0.42836 0.43510 0.43994 0.44442 0.45423 0.45624 0.46039 0.47024 0.47485 0.48124 0.48281 0.49470 0.49985 0.50339 0.50435 0.51437 0.51737 0.51793 0.53161 0.53381 0.54234 0.54858 0.55569 0.55622 0.56594 0.57024 0.57383 0.57932 0.58314 0.58596 0.59159 0.59701 0.59854 0.60545 0.61347 0.61724 0.61912 0.62543 0.62921 0.63631 0.63907 0.64113 0.64303 0.65196 0.65439 0.65831 0.65846 0.66671 0.66887 0.67210 0.67987 0.68143 0.68523 0.69112 0.69509 0.69905 0.70035 0.70429 0.70836 0.71428 0.71653 0.71997 0.72330 0.72686 0.73041 0.73492 0.73673 0.74159 0.74725 0.74957 0.75196 0.75478 0.75729 0.75907 0.76969 0.77996 0.78130 0.78575 0.78983 0.79612 0.80430 0.80733 0.81306 0.82388 0.83640 0.84963 0.85182 0.85804 0.86341 0.87166 0.87172 0.87953 0.88072 0.89271 0.90084 0.90456 0.90510 0.91052 0.91737 0.92936 0.93565 0.94151 0.94402 0.95123 0.95279 0.96836 0.97177 0.97837 0.98257 0.99383 0.99910 1.00081 1.00356 1.01527 1.01673 1.02476 1.03318 1.04048 1.04268 1.04512 1.04875 1.05319 1.06882 1.06973 1.07534 1.08404 1.08766 1.09371 1.09737 1.11147 1.12095 1.12759 1.13301 1.14381 1.14733 1.16061 1.16834 1.17485 1.17896 1.19872 1.20331 1.21475 1.21945 1.23438 1.24546 1.25525 1.25866 1.26610 1.26896 1.27548 1.28498 1.29383 1.30354 1.30808 1.31908 1.32723 1.32969 1.34451 1.34934 1.37431 1.38048 1.38757 1.40353 1.40541 1.41549 1.43297 1.44627 1.45123 1.45901 1.47563 1.47936 1.49208 1.49742 1.51310 1.51618 1.51710 1.52700 1.53323 1.53925 1.55126 1.55532 1.55724 1.56866 1.57407 1.57423 1.57776 1.58840 1.59022 1.59967 1.60259 1.60904 1.61266 1.61656 1.62052 1.62539 1.63725 1.64291 1.64992 1.65513 1.66389 1.66977 1.67595 1.67713 1.68756 1.68916 1.69294 1.69813 1.70688 1.71250 1.71844 1.71922 1.72212 1.73969 1.74221 1.74392 1.75990 1.76232 1.76824 1.77288 1.78183 1.78623 1.78789 1.80298 1.81077 1.81672 1.82682 1.83854 1.84359 1.86262 1.86752 1.87928 1.89299 1.89605 1.89953 1.90612 1.91334 1.91767 1.92382 1.93105 1.93401 1.94404 1.94979 1.96040 1.96754 1.97598 1.98316 1.99082 1.99707 2.00432 2.01305 2.01493 2.03239 2.03559 2.04329 2.05580 2.06674 2.07133 2.08654 2.09222 2.09903 2.10316 2.10935 2.12235 2.12942 2.14225 2.14682 2.15990 2.17042 2.18762 2.19660 2.20532 2.21968 2.22594 2.23162 2.23842 2.24758 2.25267 2.26415 2.28316 2.28689 2.29316 2.30811 2.31218 2.33030 2.33277 2.34889 2.37525 2.38680 2.42163 2.42723 2.44194 2.44622 2.45072 2.45535 2.46281 2.47379 2.47778 2.47935 2.48581 2.50362 2.51630 2.52351 2.53499 2.54262 2.55253 2.55455 2.55624 2.56779 2.57152 2.58324 2.60569 2.61275 2.61433 2.63038 2.64174 2.65759 2.66458 2.66760 2.68940 2.69256 2.70946 2.71859 2.72563 2.74306 2.74660 2.75937 2.77023 2.77697 2.78755 2.78977 2.79631 2.80330 2.81459 2.82062 2.82288 2.82969 2.83528 2.84171 2.84882 2.85743 2.86701 2.87435 2.88188 2.88499 2.88681 2.89367 2.90899 2.91336 2.92561 2.93747 2.94069 2.94583 2.95541 2.95794 2.96353 2.97843 2.98627 3.00322 3.01679 3.02182 3.03406 3.04268 3.05634 3.06213 3.08186 3.09588 3.11592 3.12121 3.13134 3.14078 3.16261 3.17213 3.18138 3.18765 3.19623 3.19853 3.20517 3.21416 3.23204 3.24561 3.27553 3.27881 3.32217 3.33615 3.34929 3.35992 3.37411 3.38465 3.40929 3.42794 3.45110 3.47628 3.50659 3.52475 3.54807 3.56922 3.60712 3.61136 3.64181 3.65913 3.70496 3.71046 3.75804 3.78319 3.78391 3.78821 3.80729 3.82132 3.84141 3.84381 3.85301 3.85670 3.88288 3.97531 3.99771 4.00236 4.03481 4.07033 4.07614 4.10159 4.11824 4.14715 4.15923 4.16959 4.17917 4.19645 4.23428 4.27198 4.31727 4.42590 4.46468 4.83874 4.85504 4.86581 4.99818 5.00769 5.06116 5.12371 5.13502 5.26287 5.32421 5.40144 5.50202 5.64579 5.70886 5.78986 5.87132 9.78560 23.58584 23.67829 23.80750 23.84005 23.88205 23.91554 23.91856 23.92547 23.93059 23.93336 23.93894 23.94602 23.96631 23.98332 24.03862 24.04951 24.09361 24.10194 24.16818 24.17541 24.23624 25.88978 26.13182 26.68565 35.56487 49.93047 49.93270 50.01330 50.03462 215.77931 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 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 H H H H H H H H H H H H H H H H H H H H H H 0.403555 -0.226019 -0.427777 -0.263428 -0.262807 0.128427 -0.168658 -0.072809 -0.405819 -0.324431 -0.344382 1.615813 -0.342015 1.100522 0.582285 0.176878 -0.802119 -1.302707 -0.581457 -0.882729 -0.213002 0.065189 -0.895878 -0.851063 0.811446 -0.246060 -0.228664 0.186161 0.198873 0.194440 0.179486 0.178610 0.188503 0.185629 0.170129 0.188804 0.185637 0.159316 0.190389 0.172240 0.164870 0.181156 0.180345 0.181870 0.170846 0.170675 0.180473 0.173808 0.175452 -0.00000 2.6166 -0.0109 -4.0621 4.8319 -166.9148 -167.4158 -171.9464 -7.5463 -8.8443 19.1707 1.8442 1.3432 -3.1874 -7.5463 -8.8443 19.1707 93.7189 -4.3528 -40.2689 76.1448 -102.0193 6.4313 35.3970 49.4863 -38.5980 11.5033 -10868.0302 -4299.2705 -1192.1328 -428.8269 -672.0583 141.2666 152.1663 49.6457 107.2946 -2422.7414 -2116.0054 -962.3179 153.4946 72.1995 -74.3381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-18T00:00:00.000 0 Wavefunction dimethomorph_E CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.7165443 RMSD=4.825e-10 Dipole=1.0460444,0.0046299,1.5873372 Quadrupole=1.6212354,1.0742658,-2.6955013,5.7972526,6.6359384,14.104662 PG=C01 [X(C21H22Cl1N1O4)] 0 -3.1004411954 -4.0143617479 0.3774627903 0 -4.6396928423 1.1695126377 1.4732677007 0 -1.851472954 2.74403401 -2.2457333929 0 4.5789045423 -1.6688246877 -0.6379769128 0 5.9223335214 0.2710003416 0.4529091622 0 -2.5650891075 2.2287791848 -0.1483472868 0 -2.3491377914 1.9786982889 1.281283871 0 -3.9728260168 2.4789888818 -0.4795664443 0 -3.2693125249 0.8607238713 1.7578810732 0 -4.8374690407 1.3479484365 0.0661119468 0 -1.6008447025 2.3581931808 -1.0894510667 0 0.3549791913 0.8823690547 -0.3836381926 0 -0.1768618726 2.0656641261 -0.750327466 0 1.8130102908 0.7544722095 -0.1281678277 0 -0.4766247493 -0.3420792335 -0.2226955657 0 2.4880220252 -0.4259953488 -0.4961432048 0 2.5452338503 1.7819647839 0.4665872104 0 3.8547247725 -0.5639446406 -0.2986428905 0 -1.4009372417 -0.7279818165 -1.2010992024 0 -0.355084759 -1.128773696 0.9315437668 0 4.5887508149 0.4925615685 0.2936863003 0 3.9207351748 1.6529092498 0.6741642124 0 -2.203131755 -1.8529587409 -1.0285945917 0 -1.1551093863 -2.2500853197 1.1246628684 0 -2.0749374339 -2.5963226469 0.1391551115 0 3.8894354323 -2.7766514784 -1.2279345576 0 6.719533997 1.3080356356 1.0364202787 0 -2.5854375559 2.8982725302 1.8300695866 0 -1.3108818883 1.7232564694 1.4733145683 0 -4.0834288195 2.5486625649 -1.5596855424 0 -4.2798634089 3.4317451201 -0.0326421818 0 -3.0008944872 -0.0866037284 1.2774515703 0 -3.1904873643 0.7456319458 2.8401501121 0 -5.8938644325 1.5820366361 -0.0758723224 0 -4.6058958789 0.4113116402 -0.4591603195 0 0.4797604414 2.902951795 -0.9630881508 0 1.9295026731 -1.2302998771 -0.9535138931 0 2.0472761414 2.6872925005 0.7926623744 0 -1.4918904328 -0.1524129191 -2.1144591385 0 0.3614692964 -0.8542506761 1.6968145342 0 4.4614834457 2.4618738856 1.1467106084 0 -2.913454582 -2.1435527346 -1.7923410012 0 -1.0678008418 -2.8407322555 2.0279278754 0 4.6511931841 -3.5353158381 -1.4030442408 0 3.4293091247 -2.4950208228 -2.1804246965 0 3.1273287938 -3.1742533326 -0.5500584891 0 7.7372212097 0.9201843589 1.0527833797 0 6.3963029921 1.526514655 2.0591213433 0 6.6859066537 2.2195627374 0.4314720933 Gaussian 16 18-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] 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 0 365.68199999999973 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;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1004,-4.0144,.3775;-4.6397,1.1695,1.4733;-1.8515,2.744,-2.2457;4.5789,-1.6688,-.638;5.9223,.271,.4529;-2.5651,2.2288,-.1483;-2.3491,1.9787,1.2813;-3.9728,2.479,-.4796;-3.2693,.8607,1.7579;-4.8375,1.3479,.0661;-1.6008,2.3582,-1.0895;.355,.8824,-.3836;-.1769,2.0657,-.7503;1.813,.7545,-.1282;-.4766,-.3421,-.2227;2.488,-.426,-.4961;2.5452,1.782,.4666;3.8547,-.5639,-.2986;-1.4009,-.728,-1.2011;-.3551,-1.1288,.9315;4.5888,.4926,.2937;3.9207,1.6529,.6742;-2.2031,-1.853,-1.0286;-1.1551,-2.2501,1.1247;-2.0749,-2.5963,.1392;3.8894,-2.7767,-1.2279;6.7195,1.308,1.0364;-2.5854,2.8983,1.8301;-1.3109,1.7233,1.4733;-4.0834,2.5487,-1.5597;-4.2799,3.4317,-.0326;-3.0009,-.0866,1.2775;-3.1905,.7456,2.8401;-5.8939,1.582,-.0759;-4.6059,.4113,-.4592;.4798,2.903,-.9631;1.9295,-1.2303,-.9535;2.0473,2.6873,.7927;-1.4919,-.1524,-2.1145;.3615,-.8543,1.6968;4.4615,2.4619,1.1467;-2.9135,-2.1436,-1.7923;-1.0678,-2.8407,2.0279;4.6512,-3.5353,-1.403;3.4293,-2.495,-2.1804;3.1273,-3.1743,-.5501;7.7372,.9202,1.0528;6.3963,1.5265,2.0591;6.6859,2.2196,.4315; oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/octanol/CONF1 #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 dimethomorph_E CONF1 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 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 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 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 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 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 761 A 734 A 734 1165 761 102 102 2619.4296898324 49 49 49 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 -0.0592095653 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.517485 0.000000 7.356425 4.907571 0.000000 8.093517 9.874009 7.962911 0.000000 9.989018 10.649172 8.592475 2.599568 0.000000 6.288075 2.838250 2.274591 8.152772 8.731022 0.000000 6.107219 2.436859 3.643249 8.061374 8.486441 1.467318 0.000000 6.607508 2.443972 2.773037 9.505869 10.181302 1.467663 2.446885 0.000000 5.069569 1.433282 4.646080 8.586807 9.302531 2.449737 1.524380 2.849541 0.000000 5.645226 1.432146 4.026147 9.912858 10.820480 2.446542 2.840120 1.524672 2.357665 0.000000 6.708955 4.149107 1.244458 7.389858 7.958232 1.353585 2.514825 2.452111 3.624017 3.582130 0.000000 6.041289 5.336413 3.435349 4.941136 5.662951 3.224125 3.359487 4.613924 4.209758 5.232643 2.549799 0.000000 6.840025 5.065997 2.345367 6.047838 6.470609 2.468323 2.975532 3.827988 4.160077 4.785702 1.492751 1.348148 0.000000 6.865817 6.661399 4.676631 3.712471 4.178269 4.619712 4.561662 6.047590 5.422036 6.679733 3.892350 1.485758 2.462904 0.000000 4.553050 4.742609 3.937891 5.243194 6.463666 3.313084 3.339801 4.499759 3.628846 4.685783 3.050673 1.488872 2.483039 2.540431 0.000000 6.698543 7.564955 5.651670 2.436500 3.630565 5.718629 5.686819 7.083909 6.315313 7.558163 4.982224 2.504865 3.657128 1.408741 2.978413 0.000000 8.091909 7.280912 5.254835 4.154976 3.699730 5.166545 4.965613 6.623153 6.027029 7.406285 4.465788 2.515824 2.995191 1.394857 3.757433 2.409401 0.000000 7.793384 8.848710 6.877105 1.363944 2.353077 7.002564 6.888332 8.400162 7.550555 8.907447 6.239191 3.787779 4.834517 2.436367 4.337693 1.387773 2.793499 0.000000 4.022495 4.608933 3.653647 6.079539 7.573903 3.347532 3.793076 4.173713 3.843225 4.210114 3.094657 2.518872 3.083182 3.698420 1.400196 3.963857 4.965207 5.335103 0.000000 4.021269 4.892183 5.228088 5.205699 6.449375 4.162144 3.708766 5.300494 3.624039 5.193736 4.218445 2.505711 3.614538 3.061085 1.402116 3.258135 4.135267 4.422091 2.408860 0.000000 8.913083 9.328121 7.279716 2.353653 1.361207 7.374773 7.163676 8.822948 8.001785 9.467687 6.610956 4.305292 5.125981 2.819804 5.159584 2.425003 2.422482 1.416282 6.292891 5.241860 0.000000 9.027896 8.611223 6.560087 3.631641 2.442339 6.563084 6.307618 8.020088 7.314286 8.784581 5.839145 3.798328 4.357734 2.427639 4.911325 2.782828 1.397050 2.421808 6.124170 5.107508 1.391911 0.000000 2.730169 4.618601 4.768378 6.795771 8.528144 4.191233 4.476433 4.711584 4.033021 4.287648 4.254439 3.800252 4.420272 4.872254 2.431678 4.932206 6.164026 6.236346 1.392425 2.789599 7.306132 7.258942 0.000000 2.730439 4.894640 6.065123 6.026913 7.543031 4.865062 4.396913 5.733866 3.814178 5.256058 5.131979 3.790463 4.806064 4.405302 2.432325 4.384829 5.512081 5.474240 2.790412 1.390926 6.419078 6.418763 2.427463 0.000000 1.766149 4.747562 5.852951 6.762973 8.501548 4.858448 4.723395 5.453768 3.999747 4.816035 5.126545 4.275407 5.111555 5.139594 2.786961 5.092595 6.373586 6.283560 2.396092 2.395720 7.346416 7.368195 1.390203 1.391830 0.000000 7.277884 9.778279 8.029440 1.432026 4.030644 8.238976 8.235856 9.486673 8.566987 9.738878 7.518576 5.156903 6.341207 4.241446 5.099032 2.832854 5.045717 2.400179 5.673254 5.039325 3.673163 4.820785 6.165413 5.591012 6.121699 0.000000 11.189015 11.368468 9.289606 4.030831 1.432290 9.405087 9.096733 10.862592 10.024852 11.597733 8.651639 6.534930 7.164269 5.073132 7.489523 4.822998 4.239587 3.673396 8.665674 7.483266 2.399352 2.843139 9.688660 8.641645 9.663945 5.460900 0.000000 7.082359 2.708484 4.144233 8.847453 9.010067 2.088724 1.096640 2.726731 2.150465 3.253721 3.128052 4.196477 3.626696 5.270381 4.377307 6.496308 5.424852 7.615383 4.872448 4.690301 7.721198 6.724383 5.558086 5.389715 5.771514 9.136746 9.473185 0.000000 6.109311 3.374554 3.894296 7.117117 7.447797 2.111487 1.086325 3.386860 2.158794 3.815481 2.656123 2.632576 2.519490 3.641702 2.799651 4.788499 3.985797 5.920694 3.628935 3.056328 6.140993 5.292769 4.454770 3.991650 4.585033 7.388452 8.053003 1.769867 0.000000 6.913183 3.377912 2.343173 9.678469 10.457225 2.097512 3.376941 1.088000 3.810272 2.157199 2.533895 4.884576 4.018658 6.327429 4.811753 7.291343 6.973720 8.619329 4.249793 5.799165 9.103254 8.358176 4.815791 6.229668 5.778492 9.593518 11.179576 3.722451 4.191348 0.000000 7.550081 2.741339 3.356754 10.240118 10.691627 2.097848 2.750536 1.096247 3.292011 2.159371 3.073516 5.301347 4.383591 6.655826 5.361203 7.803926 7.039386 9.066853 5.191997 6.093593 9.348669 8.421024 5.764792 6.586854 6.420967 10.330070 11.253434 2.573979 3.741883 1.774904 0.000000 4.030778 2.074086 4.663316 7.976568 8.968375 2.753875 2.165704 3.257918 1.095578 2.626460 3.679592 3.867818 4.088925 5.084964 2.947481 5.778324 5.908349 7.050634 3.019014 2.864626 7.675021 7.162319 3.012355 2.847968 2.907199 7.809607 9.822924 3.063899 2.483968 4.020679 3.966218 0.000000 5.360082 2.036723 5.626080 8.848187 9.432269 3.394402 2.158329 3.825846 1.091222 3.281863 4.535315 4.793938 4.869903 5.817730 4.234287 6.689472 6.293352 7.823172 4.658940 3.898164 8.189327 7.488934 4.763899 4.007491 4.439424 8.892755 10.088521 2.453612 2.521291 4.838059 4.081039 1.780615 0.000000 6.271236 2.035426 4.732807 10.980116 11.900460 3.391795 3.816320 2.158212 3.281953 1.091296 4.478814 6.295419 5.776929 7.751356 5.750675 8.629301 8.458878 9.984481 5.175782 6.248317 10.545556 9.843472 5.131119 6.211461 5.664727 10.772111 12.665311 4.038661 4.839799 2.532537 2.455258 3.603487 4.063374 0.000000 4.748991 2.076124 4.027441 9.419103 10.568594 2.750397 3.252507 2.162518 2.627489 1.098556 3.635649 4.983762 4.736877 6.436589 4.204092 7.143257 7.339915 8.518157 3.481411 4.730255 9.225774 8.690767 3.350291 4.636751 3.976128 9.106304 11.458893 3.937994 4.038908 2.460162 3.067773 2.416562 3.605635 1.782237 0.000000 7.903426 5.928697 2.665536 6.148969 6.209172 3.223262 3.727481 4.498785 5.062600 5.634733 2.154448 2.105727 1.085113 2.662820 3.463103 3.915743 2.750775 4.883773 4.096017 4.532263 4.926791 4.010425 5.460850 5.795282 6.163071 6.629775 6.743631 4.146950 3.245634 4.615641 4.878460 5.106116 5.708710 6.569251 5.685606 0.000000 5.901088 7.402884 5.635684 2.703923 4.491617 5.728427 5.796443 6.987198 6.225088 7.312927 5.035783 2.695784 3.916814 2.152693 2.666923 1.080758 3.386672 2.139945 3.377196 2.963628 3.405196 3.863578 4.179953 3.856632 4.369838 2.511543 5.774719 6.721468 5.011296 7.127647 7.819136 5.531190 6.671618 8.359699 6.756531 4.380139 0.000000 8.460706 6.890750 4.943209 5.237521 4.579298 4.729656 4.479879 6.156589 5.703868 7.051343 4.118184 2.739580 2.777414 2.153742 4.071624 3.398211 1.083469 3.876643 5.246843 4.511429 3.394836 2.143324 6.480496 5.894336 6.733224 6.109914 4.877680 4.752132 3.559477 6.567976 6.424020 5.780445 5.949489 8.064593 7.142258 2.363530 4.290750 0.000000 4.869472 4.952568 2.921633 6.429157 7.857568 3.269163 4.099705 3.968903 4.379577 4.266013 2.713974 2.734491 2.917194 3.961081 2.155344 4.305055 5.167397 5.661523 1.083411 3.394664 6.571861 6.350758 2.139351 3.873701 3.375117 6.052373 8.915629 5.105079 4.052533 3.784132 4.995292 3.713015 5.314120 5.151847 3.571390 3.814225 3.770353 5.388969 0.000000 4.869478 5.399742 5.778274 4.888920 5.808330 4.634052 3.942798 5.885001 4.015899 5.876890 4.683348 2.710014 3.847624 2.832935 2.156210 3.084590 3.637570 4.033480 3.394101 1.083721 4.653233 4.472140 3.873300 2.139094 3.375973 4.969540 6.748080 4.773201 3.080626 6.476244 6.550019 3.474282 4.059955 6.943134 5.560988 4.604959 3.102319 4.025166 4.295733 0.000000 9.985794 9.198274 7.172288 4.501285 2.723118 7.148722 6.829065 8.589683 7.918486 9.427568 6.462429 4.658345 5.026926 3.399257 5.841433 3.864364 2.144028 3.407753 7.074982 6.011520 2.149893 1.081727 8.232061 7.331382 8.326183 5.779994 2.538168 7.093414 5.828587 8.963684 8.873707 7.886629 8.022835 10.464323 9.434034 4.527684 4.945100 2.450420 7.274090 5.301831 0.000000 2.871052 4.961905 5.022138 7.595615 9.430926 4.684161 5.172869 4.920725 4.664375 4.398438 4.741594 4.671542 5.127596 5.788566 3.412804 5.814300 7.092935 7.108766 2.154325 3.872284 8.220930 8.197739 1.082734 3.407644 2.153785 6.855558 10.616488 6.216869 5.308951 4.841472 6.003962 3.696256 5.466636 5.070417 3.342014 6.137489 4.999190 7.391086 2.467639 4.955969 9.178109 0.000000 2.869332 5.398900 7.075870 6.353400 7.811885 5.716467 5.042441 6.559431 4.315131 5.966923 6.085311 4.658480 5.708345 5.086582 3.414390 4.984553 6.071337 5.901521 3.873152 2.154257 6.790804 6.849159 3.406905 1.082762 2.154419 5.931184 8.879074 5.939574 4.603985 7.142168 7.342157 3.447505 4.245882 6.875882 5.411055 6.658155 4.523971 6.464414 4.956439 2.469526 7.711495 4.299645 0.000000 7.967906 10.804126 9.078823 2.018500 4.421358 9.320611 9.306697 10.554543 9.594323 10.772159 8.597661 6.246005 7.423418 5.299328 6.155039 3.894824 6.016981 3.268503 6.674593 6.025327 4.371109 5.636137 7.067695 6.461754 6.964260 1.089270 5.804057 10.208472 8.454133 10.645795 11.409720 8.810966 9.890559 11.796055 10.107447 7.684120 3.594826 7.093826 7.048945 5.932872 6.519473 7.701458 6.705290 0.000000 7.175571 9.585774 7.438993 2.093637 4.560756 7.897875 8.086287 9.078838 8.464207 9.389087 7.074345 4.907821 5.987445 4.169339 4.870747 2.829080 5.106943 2.729677 5.235722 5.086513 4.048602 5.059200 5.784751 5.656898 5.973897 1.094655 5.969666 9.019360 7.322096 9.070022 9.958457 7.687971 8.917943 10.391011 8.716309 6.270555 2.313925 6.132343 5.450722 5.209295 6.058549 6.364337 6.168772 1.783125 0.000000 6.352259 9.126269 7.917696 2.093112 4.548381 7.858610 7.739406 9.076140 7.907253 9.179759 7.297570 4.916279 6.197945 4.164170 4.595308 2.822152 5.092789 2.721402 5.187802 4.301899 4.036483 5.042788 5.512588 4.690208 5.279450 1.094719 5.959175 8.670426 6.912117 9.261001 9.938482 7.101302 8.171525 10.209264 8.524512 6.641734 2.318732 6.109593 5.737252 4.252156 6.035306 6.252733 4.935217 1.783287 1.791827 0.000000 11.927310 12.386564 10.302897 4.420023 2.018689 10.454316 10.144324 11.912312 11.029256 12.620592 9.687957 7.520787 8.197319 6.043044 8.407581 5.636086 5.295566 4.370672 9.555228 8.348553 3.266796 3.904588 10.527729 9.440833 10.463221 5.802907 1.089212 10.539179 9.093401 12.214938 12.324626 10.787550 11.074293 13.693736 12.445781 7.788828 6.509947 5.963708 9.816231 7.613482 3.621614 11.441945 9.624127 5.950306 6.377724 6.370607 0.000000 11.122834 11.057300 9.382960 4.559328 2.093055 9.255952 8.791600 10.717788 9.693201 11.410592 8.634788 6.548251 7.168695 5.136814 7.479002 5.061258 4.175183 4.048295 8.746928 7.341882 2.730030 2.839457 9.741925 8.494689 9.614883 5.967107 1.094591 9.088776 7.731919 11.133972 11.044723 9.566634 9.650199 12.474354 11.341684 6.784822 6.052132 4.676041 9.080813 6.497579 2.334720 10.722628 8.647928 6.376059 6.553591 6.292156 1.782811 0.000000 11.603333 11.421784 8.962664 4.550026 2.092940 9.269153 9.078118 10.700742 10.134702 11.562067 8.426308 6.521743 6.965481 5.119063 7.634907 5.047938 4.163880 4.036901 8.760728 7.812617 2.720217 2.833049 9.885961 9.052061 10.001529 5.961211 1.094520 9.400774 8.079628 10.956806 11.042323 9.993408 10.272164 12.606129 11.470301 6.397505 6.036813 4.676123 8.887317 7.144783 2.349115 10.776356 9.395490 6.373707 6.297200 6.536064 1.783164 1.792604 0.000000 C21H22ClNO4 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 0 365.68199999999973 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;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0935,4.0905,-.2933;-4.6954,-1.0705,-1.4071;-1.8845,-2.6973,2.2722;4.5723,1.6627,.6265;5.8851,-.2829,-.4911;-2.6147,-2.161,.1858;-2.4111,-1.9035,-1.2444;-4.0213,-2.3995,.53;-3.325,-.7733,-1.704;-4.8803,-1.2564,.0008;-1.6421,-2.3062,1.1159;.3209,-.845,.3995;-.2188,-2.0255,.7639;1.7774,-.7298,.1296;-.5002,.3886,.2553;2.4679,.4415,.4983;2.4932,-1.7604,-.4795;3.8337,.5673,.2875;-1.4104,.777,1.2458;-.3828,1.1818,-.895;4.5511,-.4924,-.3194;3.8677,-1.6436,-.7005;-2.2031,1.911,1.0891;-1.1736,2.3122,-1.0723;-2.0797,2.6609,-.075;3.9,2.7733,1.2309;6.6658,-1.3238,-1.0897;-2.6622,-2.817,-1.7967;-1.3724,-1.657,-1.4455;-4.1214,-2.4754,1.6107;-4.3424,-3.3462,.08;-3.0422,.1681,-1.2201;-3.2563,-.6518,-2.7862;-5.9374,-1.481,.1523;-4.634,-.3256,.5298;.4316,-2.8706,.9642;1.9221,1.2482,.9668;1.9829,-2.6586,-.8063;-1.4976,.1963,2.1562;.323,.9053,-1.6695;4.3954,-2.4546,-1.184;-2.9026,2.2034,1.8621;-1.0898,2.908,-1.9725;4.671,3.5232,1.4031;3.447,2.4898,2.1863;3.1349,3.1829,.5637;7.6871,-.9459,-1.1141;6.3299,-1.5323,-2.1104;6.6295,-2.239,-.4904; 0.2559456 0.1049161 0.0832694 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= 734 RedAO= T EigKep= 1.05D-06 NBF= 734 NBsUse= 729 1.00D-06 EigRej= 5.54D-07 NBFU= 729 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= 752 750 750 751 752 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.71654425994 -1629.71654426 1 1.623660002709e+03 -9.058279297658e+03 3.185530049208e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323448101 LenY= 11322868219 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 3.7070 334.46 0.1865 0.000 102 103 0.70033 -1629.58031436 2 Singlet-A 4.2405 292.38 0.0632 0.000 101 103 0.58129 102 104 -0.35707 102 106 -0.10712 3 Singlet-A 4.3487 285.11 0.0745 0.000 100 103 0.22211 101 103 0.32823 102 104 0.56762 4 Singlet-A 4.4573 278.16 0.0410 0.000 100 103 0.62291 101 103 -0.13339 102 104 -0.16629 102 105 0.16430 102 106 0.12238 5 Singlet-A 4.5428 272.93 0.2231 0.000 99 103 -0.15626 100 103 -0.18509 102 105 0.64252 6 Singlet-A 4.6897 264.38 0.1815 0.000 98 103 -0.18711 99 103 0.57036 101 104 0.15481 102 105 0.19642 102 106 -0.21096 7 Singlet-A 4.8619 255.01 0.0449 0.000 97 103 -0.31780 97 105 0.10753 98 103 0.10963 99 104 -0.14070 101 104 0.53784 102 104 -0.12244 102 106 0.14778 8 Singlet-A 4.9316 251.41 0.0707 0.000 99 103 0.28639 99 105 -0.10051 101 104 -0.10179 101 105 -0.34702 102 106 0.47536 9 Singlet-A 4.9608 249.93 0.0943 0.000 95 103 0.11367 98 103 0.61390 99 103 0.16133 101 103 -0.11006 102 106 -0.14862 10 Singlet-A 5.1545 240.53 0.0235 0.000 100 104 0.13112 101 105 -0.28095 102 106 -0.18936 102 107 0.51356 102 109 0.20909 102 110 -0.15917 PT26250.500S 2023-01-18T12:34:06.000 -101.55984 -19.16059 -19.15882 -19.13298 -19.09533 -14.35215 -10.28251 -10.24461 -10.24037 -10.23916 -10.21711 -10.21689 -10.21608 -10.21597 -10.20624 -10.20328 -10.20189 -10.19699 -10.19104 -10.19067 -10.18881 -10.18834 -10.18781 -10.18147 -10.17725 -10.17678 -10.17533 -9.47445 -7.23886 -7.22941 -7.22902 -1.08231 -1.06154 -1.04828 -1.03862 -0.94172 -0.90114 -0.87212 -0.85045 -0.81300 -0.78152 -0.76822 -0.76458 -0.75559 -0.74361 -0.72462 -0.70679 -0.69413 -0.66446 -0.64493 -0.62786 -0.61570 -0.60624 -0.60133 -0.57446 -0.55204 -0.54461 -0.53279 -0.51411 -0.50251 -0.49163 -0.48599 -0.48308 -0.48116 -0.47761 -0.47707 -0.46678 -0.46252 -0.46066 -0.45358 -0.45198 -0.44193 -0.43820 -0.43585 -0.43057 -0.41844 -0.41098 -0.40547 -0.40263 -0.39390 -0.39288 -0.38497 -0.37810 -0.37132 -0.36677 -0.36212 -0.35432 -0.34467 -0.34097 -0.33713 -0.33403 -0.33173 -0.32363 -0.32287 -0.29407 -0.28447 -0.27389 -0.27084 -0.25615 -0.24585 -0.23848 -0.21302 -0.05755 -0.03221 -0.02555 -0.00695 0.00045 0.00613 0.00820 0.01180 0.01560 0.02045 0.02170 0.02319 0.02985 0.03414 0.03767 0.03999 0.04165 0.04773 0.05027 0.05136 0.05849 0.06025 0.06127 0.06561 0.06668 0.06961 0.07131 0.07373 0.08000 0.08405 0.08737 0.09222 0.09678 0.10054 0.10118 0.10380 0.10586 0.10787 0.11055 0.11235 0.11877 0.11984 0.12409 0.12782 0.13004 0.13233 0.13326 0.13628 0.13965 0.14165 0.14495 0.14654 0.14831 0.15509 0.15573 0.15755 0.15867 0.16196 0.16416 0.16625 0.16826 0.17142 0.17304 0.17504 0.17881 0.18201 0.18346 0.18655 0.18890 0.19190 0.19421 0.19719 0.19969 0.20274 0.20328 0.20426 0.20801 0.21066 0.21235 0.21547 0.21740 0.22012 0.22090 0.22226 0.22489 0.22887 0.23129 0.23440 0.23561 0.23843 0.24186 0.24313 0.24704 0.24842 0.24990 0.25144 0.25513 0.25697 0.26010 0.26073 0.26330 0.26712 0.27019 0.27055 0.27640 0.27776 0.28097 0.28321 0.28588 0.28795 0.29050 0.29355 0.29633 0.29960 0.30088 0.30402 0.30831 0.31063 0.31266 0.31619 0.32032 0.32188 0.32396 0.32716 0.33056 0.33323 0.33667 0.33911 0.34313 0.34490 0.34670 0.34693 0.35084 0.35263 0.35787 0.36008 0.36132 0.36646 0.37118 0.37375 0.37628 0.37845 0.38612 0.39459 0.40264 0.40784 0.41253 0.41792 0.42177 0.42836 0.43510 0.43994 0.44442 0.45423 0.45624 0.46039 0.47024 0.47485 0.48124 0.48281 0.49470 0.49985 0.50339 0.50435 0.51437 0.51737 0.51793 0.53161 0.53381 0.54234 0.54858 0.55569 0.55622 0.56594 0.57024 0.57383 0.57932 0.58314 0.58596 0.59159 0.59701 0.59854 0.60545 0.61347 0.61724 0.61912 0.62543 0.62921 0.63631 0.63907 0.64113 0.64303 0.65196 0.65439 0.65831 0.65846 0.66671 0.66887 0.67210 0.67987 0.68143 0.68523 0.69112 0.69509 0.69905 0.70035 0.70429 0.70836 0.71428 0.71653 0.71997 0.72330 0.72686 0.73041 0.73492 0.73673 0.74159 0.74725 0.74957 0.75196 0.75478 0.75729 0.75907 0.76969 0.77996 0.78130 0.78575 0.78983 0.79612 0.80430 0.80733 0.81306 0.82388 0.83640 0.84963 0.85182 0.85804 0.86341 0.87166 0.87172 0.87953 0.88072 0.89271 0.90084 0.90456 0.90510 0.91052 0.91737 0.92936 0.93565 0.94151 0.94402 0.95123 0.95279 0.96836 0.97177 0.97837 0.98257 0.99383 0.99910 1.00081 1.00356 1.01527 1.01673 1.02476 1.03318 1.04048 1.04268 1.04512 1.04875 1.05319 1.06882 1.06973 1.07534 1.08404 1.08766 1.09371 1.09737 1.11147 1.12095 1.12759 1.13301 1.14381 1.14733 1.16061 1.16834 1.17485 1.17896 1.19872 1.20331 1.21475 1.21945 1.23438 1.24546 1.25525 1.25866 1.26610 1.26896 1.27548 1.28498 1.29383 1.30354 1.30808 1.31908 1.32723 1.32969 1.34451 1.34934 1.37431 1.38048 1.38757 1.40353 1.40541 1.41549 1.43297 1.44627 1.45123 1.45901 1.47563 1.47936 1.49208 1.49742 1.51310 1.51618 1.51710 1.52700 1.53323 1.53925 1.55126 1.55532 1.55724 1.56866 1.57407 1.57423 1.57776 1.58840 1.59022 1.59967 1.60259 1.60904 1.61266 1.61656 1.62052 1.62539 1.63725 1.64291 1.64992 1.65513 1.66389 1.66977 1.67595 1.67713 1.68756 1.68916 1.69294 1.69813 1.70688 1.71250 1.71844 1.71922 1.72212 1.73969 1.74221 1.74392 1.75990 1.76232 1.76824 1.77288 1.78183 1.78623 1.78789 1.80298 1.81077 1.81672 1.82682 1.83854 1.84359 1.86262 1.86752 1.87928 1.89299 1.89605 1.89953 1.90612 1.91334 1.91767 1.92382 1.93105 1.93401 1.94404 1.94979 1.96040 1.96754 1.97598 1.98316 1.99082 1.99707 2.00432 2.01305 2.01493 2.03239 2.03559 2.04329 2.05580 2.06674 2.07133 2.08654 2.09222 2.09903 2.10316 2.10935 2.12235 2.12942 2.14225 2.14682 2.15990 2.17042 2.18762 2.19660 2.20532 2.21968 2.22594 2.23162 2.23842 2.24758 2.25267 2.26415 2.28316 2.28689 2.29316 2.30811 2.31218 2.33030 2.33277 2.34889 2.37525 2.38680 2.42163 2.42723 2.44194 2.44622 2.45072 2.45535 2.46281 2.47379 2.47778 2.47935 2.48581 2.50362 2.51630 2.52351 2.53499 2.54262 2.55253 2.55455 2.55624 2.56779 2.57152 2.58324 2.60569 2.61275 2.61433 2.63038 2.64174 2.65759 2.66458 2.66760 2.68940 2.69256 2.70946 2.71859 2.72563 2.74306 2.74660 2.75937 2.77023 2.77697 2.78755 2.78977 2.79631 2.80330 2.81459 2.82062 2.82288 2.82969 2.83528 2.84171 2.84882 2.85743 2.86701 2.87435 2.88188 2.88499 2.88681 2.89367 2.90899 2.91336 2.92561 2.93747 2.94069 2.94583 2.95541 2.95794 2.96353 2.97843 2.98627 3.00322 3.01679 3.02182 3.03406 3.04268 3.05634 3.06213 3.08186 3.09588 3.11592 3.12121 3.13134 3.14078 3.16261 3.17213 3.18138 3.18765 3.19623 3.19853 3.20517 3.21416 3.23204 3.24561 3.27553 3.27881 3.32217 3.33615 3.34929 3.35992 3.37411 3.38465 3.40929 3.42794 3.45110 3.47628 3.50659 3.52475 3.54807 3.56922 3.60712 3.61136 3.64181 3.65913 3.70496 3.71046 3.75804 3.78319 3.78391 3.78821 3.80729 3.82132 3.84141 3.84381 3.85301 3.85670 3.88288 3.97531 3.99771 4.00236 4.03481 4.07033 4.07614 4.10159 4.11824 4.14715 4.15923 4.16959 4.17917 4.19645 4.23428 4.27198 4.31727 4.42590 4.46468 4.83874 4.85504 4.86581 4.99818 5.00769 5.06116 5.12371 5.13502 5.26287 5.32421 5.40144 5.50202 5.64579 5.70886 5.78986 5.87132 9.78560 23.58584 23.67829 23.80750 23.84005 23.88205 23.91554 23.91856 23.92547 23.93059 23.93336 23.93894 23.94602 23.96631 23.98332 24.03862 24.04951 24.09361 24.10194 24.16818 24.17541 24.23624 25.88978 26.13182 26.68565 35.56487 49.93047 49.93270 50.01330 50.03462 215.77931 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 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 H H H H H H H H H H H H H H H H H H H H H H 0.403555 -0.226019 -0.427777 -0.263428 -0.262807 0.128427 -0.168658 -0.072809 -0.405819 -0.324431 -0.344382 1.615813 -0.342015 1.100522 0.582285 0.176878 -0.802119 -1.302707 -0.581457 -0.882729 -0.213002 0.065189 -0.895878 -0.851063 0.811446 -0.246060 -0.228664 0.186161 0.198873 0.194440 0.179486 0.178610 0.188503 0.185629 0.170129 0.188804 0.185637 0.159316 0.190389 0.172240 0.164870 0.181156 0.180345 0.181870 0.170846 0.170675 0.180473 0.173808 0.175452 -0.00000 2.6166 -0.0109 -4.0621 4.8319 -166.9148 -167.4158 -171.9464 -7.5463 -8.8443 19.1707 1.8442 1.3432 -3.1874 -7.5463 -8.8443 19.1707 93.7189 -4.3528 -40.2689 76.1448 -102.0193 6.4313 35.3970 49.4863 -38.5980 11.5033 -10868.0303 -4299.2705 -1192.1328 -428.8269 -672.0583 141.2666 152.1663 49.6457 107.2946 -2422.7414 -2116.0054 -962.3179 153.4946 72.1995 -74.3381 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-01-18T00:00:00.000 0 Electronic spectrum dimethomorph_E CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.7165443 RMSD=5.014e-09 PG=C01 [X(C21H22Cl1N1O4)] 0 -3.1004411954 -4.0143617479 0.3774627903 0 -4.6396928423 1.1695126377 1.4732677007 0 -1.851472954 2.74403401 -2.2457333929 0 4.5789045423 -1.6688246877 -0.6379769128 0 5.9223335214 0.2710003416 0.4529091622 0 -2.5650891075 2.2287791848 -0.1483472868 0 -2.3491377914 1.9786982889 1.281283871 0 -3.9728260168 2.4789888818 -0.4795664443 0 -3.2693125249 0.8607238713 1.7578810732 0 -4.8374690407 1.3479484365 0.0661119468 0 -1.6008447025 2.3581931808 -1.0894510667 0 0.3549791913 0.8823690547 -0.3836381926 0 -0.1768618726 2.0656641261 -0.750327466 0 1.8130102908 0.7544722095 -0.1281678277 0 -0.4766247493 -0.3420792335 -0.2226955657 0 2.4880220252 -0.4259953488 -0.4961432048 0 2.5452338503 1.7819647839 0.4665872104 0 3.8547247725 -0.5639446406 -0.2986428905 0 -1.4009372417 -0.7279818165 -1.2010992024 0 -0.355084759 -1.128773696 0.9315437668 0 4.5887508149 0.4925615685 0.2936863003 0 3.9207351748 1.6529092498 0.6741642124 0 -2.203131755 -1.8529587409 -1.0285945917 0 -1.1551093863 -2.2500853197 1.1246628684 0 -2.0749374339 -2.5963226469 0.1391551115 0 3.8894354323 -2.7766514784 -1.2279345576 0 6.719533997 1.3080356356 1.0364202787 0 -2.5854375559 2.8982725302 1.8300695866 0 -1.3108818883 1.7232564694 1.4733145683 0 -4.0834288195 2.5486625649 -1.5596855424 0 -4.2798634089 3.4317451201 -0.0326421818 0 -3.0008944872 -0.0866037284 1.2774515703 0 -3.1904873643 0.7456319458 2.8401501121 0 -5.8938644325 1.5820366361 -0.0758723224 0 -4.6058958789 0.4113116402 -0.4591603195 0 0.4797604414 2.902951795 -0.9630881508 0 1.9295026731 -1.2302998771 -0.9535138931 0 2.0472761414 2.6872925005 0.7926623744 0 -1.4918904328 -0.1524129191 -2.1144591385 0 0.3614692964 -0.8542506761 1.6968145342 0 4.4614834457 2.4618738856 1.1467106084 0 -2.913454582 -2.1435527346 -1.7923410012 0 -1.0678008418 -2.8407322555 2.0279278754 0 4.6511931841 -3.5353158381 -1.4030442408 0 3.4293091247 -2.4950208228 -2.1804246965 0 3.1273287938 -3.1742533326 -0.5500584891 0 7.7372212097 0.9201843589 1.0527833797 0 6.3963029921 1.526514655 2.0591213433 0 6.6859066537 2.2195627374 0.4314720933 Gaussian 16 18-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H22ClNO4)] 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 0 365.68199999999973 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;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1004,-4.0144,.3775;-4.6397,1.1695,1.4733;-1.8515,2.744,-2.2457;4.5789,-1.6688,-.638;5.9223,.271,.4529;-2.5651,2.2288,-.1483;-2.3491,1.9787,1.2813;-3.9728,2.479,-.4796;-3.2693,.8607,1.7579;-4.8375,1.3479,.0661;-1.6008,2.3582,-1.0895;.355,.8824,-.3836;-.1769,2.0657,-.7503;1.813,.7545,-.1282;-.4766,-.3421,-.2227;2.488,-.426,-.4961;2.5452,1.782,.4666;3.8547,-.5639,-.2986;-1.4009,-.728,-1.2011;-.3551,-1.1288,.9315;4.5888,.4926,.2937;3.9207,1.6529,.6742;-2.2031,-1.853,-1.0286;-1.1551,-2.2501,1.1247;-2.0749,-2.5963,.1392;3.8894,-2.7767,-1.2279;6.7195,1.308,1.0364;-2.5854,2.8983,1.8301;-1.3109,1.7233,1.4733;-4.0834,2.5487,-1.5597;-4.2799,3.4317,-.0326;-3.0009,-.0866,1.2775;-3.1905,.7456,2.8401;-5.8939,1.582,-.0759;-4.6059,.4113,-.4592;.4798,2.903,-.9631;1.9295,-1.2303,-.9535;2.0473,2.6873,.7927;-1.4919,-.1524,-2.1145;.3615,-.8543,1.6968;4.4615,2.4619,1.1467;-2.9135,-2.1436,-1.7923;-1.0678,-2.8407,2.0279;4.6512,-3.5353,-1.403;3.4293,-2.495,-2.1804;3.1273,-3.1743,-.5501;7.7372,.9202,1.0528;6.3963,1.5265,2.0591;6.6859,2.2196,.4315; oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/octanol/CONF1 #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 dimethomorph_E CONF1 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 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 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 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 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 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 1421 A 1259 A 1259 1825 1421 102 102 2619.4296898324 49 49 49 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 -0.0592095653 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.517485 0.000000 7.356425 4.907571 0.000000 8.093517 9.874009 7.962911 0.000000 9.989018 10.649172 8.592475 2.599568 0.000000 6.288075 2.838250 2.274591 8.152772 8.731022 0.000000 6.107219 2.436859 3.643249 8.061374 8.486441 1.467318 0.000000 6.607508 2.443972 2.773037 9.505869 10.181302 1.467663 2.446885 0.000000 5.069569 1.433282 4.646080 8.586807 9.302531 2.449737 1.524380 2.849541 0.000000 5.645226 1.432146 4.026147 9.912858 10.820480 2.446542 2.840120 1.524672 2.357665 0.000000 6.708955 4.149107 1.244458 7.389858 7.958232 1.353585 2.514825 2.452111 3.624017 3.582130 0.000000 6.041289 5.336413 3.435349 4.941136 5.662951 3.224125 3.359487 4.613924 4.209758 5.232643 2.549799 0.000000 6.840025 5.065997 2.345367 6.047838 6.470609 2.468323 2.975532 3.827988 4.160077 4.785702 1.492751 1.348148 0.000000 6.865817 6.661399 4.676631 3.712471 4.178269 4.619712 4.561662 6.047590 5.422036 6.679733 3.892350 1.485758 2.462904 0.000000 4.553050 4.742609 3.937891 5.243194 6.463666 3.313084 3.339801 4.499759 3.628846 4.685783 3.050673 1.488872 2.483039 2.540431 0.000000 6.698543 7.564955 5.651670 2.436500 3.630565 5.718629 5.686819 7.083909 6.315313 7.558163 4.982224 2.504865 3.657128 1.408741 2.978413 0.000000 8.091909 7.280912 5.254835 4.154976 3.699730 5.166545 4.965613 6.623153 6.027029 7.406285 4.465788 2.515824 2.995191 1.394857 3.757433 2.409401 0.000000 7.793384 8.848710 6.877105 1.363944 2.353077 7.002564 6.888332 8.400162 7.550555 8.907447 6.239191 3.787779 4.834517 2.436367 4.337693 1.387773 2.793499 0.000000 4.022495 4.608933 3.653647 6.079539 7.573903 3.347532 3.793076 4.173713 3.843225 4.210114 3.094657 2.518872 3.083182 3.698420 1.400196 3.963857 4.965207 5.335103 0.000000 4.021269 4.892183 5.228088 5.205699 6.449375 4.162144 3.708766 5.300494 3.624039 5.193736 4.218445 2.505711 3.614538 3.061085 1.402116 3.258135 4.135267 4.422091 2.408860 0.000000 8.913083 9.328121 7.279716 2.353653 1.361207 7.374773 7.163676 8.822948 8.001785 9.467687 6.610956 4.305292 5.125981 2.819804 5.159584 2.425003 2.422482 1.416282 6.292891 5.241860 0.000000 9.027896 8.611223 6.560087 3.631641 2.442339 6.563084 6.307618 8.020088 7.314286 8.784581 5.839145 3.798328 4.357734 2.427639 4.911325 2.782828 1.397050 2.421808 6.124170 5.107508 1.391911 0.000000 2.730169 4.618601 4.768378 6.795771 8.528144 4.191233 4.476433 4.711584 4.033021 4.287648 4.254439 3.800252 4.420272 4.872254 2.431678 4.932206 6.164026 6.236346 1.392425 2.789599 7.306132 7.258942 0.000000 2.730439 4.894640 6.065123 6.026913 7.543031 4.865062 4.396913 5.733866 3.814178 5.256058 5.131979 3.790463 4.806064 4.405302 2.432325 4.384829 5.512081 5.474240 2.790412 1.390926 6.419078 6.418763 2.427463 0.000000 1.766149 4.747562 5.852951 6.762973 8.501548 4.858448 4.723395 5.453768 3.999747 4.816035 5.126545 4.275407 5.111555 5.139594 2.786961 5.092595 6.373586 6.283560 2.396092 2.395720 7.346416 7.368195 1.390203 1.391830 0.000000 7.277884 9.778279 8.029440 1.432026 4.030644 8.238976 8.235856 9.486673 8.566987 9.738878 7.518576 5.156903 6.341207 4.241446 5.099032 2.832854 5.045717 2.400179 5.673254 5.039325 3.673163 4.820785 6.165413 5.591012 6.121699 0.000000 11.189015 11.368468 9.289606 4.030831 1.432290 9.405087 9.096733 10.862592 10.024852 11.597733 8.651639 6.534930 7.164269 5.073132 7.489523 4.822998 4.239587 3.673396 8.665674 7.483266 2.399352 2.843139 9.688660 8.641645 9.663945 5.460900 0.000000 7.082359 2.708484 4.144233 8.847453 9.010067 2.088724 1.096640 2.726731 2.150465 3.253721 3.128052 4.196477 3.626696 5.270381 4.377307 6.496308 5.424852 7.615383 4.872448 4.690301 7.721198 6.724383 5.558086 5.389715 5.771514 9.136746 9.473185 0.000000 6.109311 3.374554 3.894296 7.117117 7.447797 2.111487 1.086325 3.386860 2.158794 3.815481 2.656123 2.632576 2.519490 3.641702 2.799651 4.788499 3.985797 5.920694 3.628935 3.056328 6.140993 5.292769 4.454770 3.991650 4.585033 7.388452 8.053003 1.769867 0.000000 6.913183 3.377912 2.343173 9.678469 10.457225 2.097512 3.376941 1.088000 3.810272 2.157199 2.533895 4.884576 4.018658 6.327429 4.811753 7.291343 6.973720 8.619329 4.249793 5.799165 9.103254 8.358176 4.815791 6.229668 5.778492 9.593518 11.179576 3.722451 4.191348 0.000000 7.550081 2.741339 3.356754 10.240118 10.691627 2.097848 2.750536 1.096247 3.292011 2.159371 3.073516 5.301347 4.383591 6.655826 5.361203 7.803926 7.039386 9.066853 5.191997 6.093593 9.348669 8.421024 5.764792 6.586854 6.420967 10.330070 11.253434 2.573979 3.741883 1.774904 0.000000 4.030778 2.074086 4.663316 7.976568 8.968375 2.753875 2.165704 3.257918 1.095578 2.626460 3.679592 3.867818 4.088925 5.084964 2.947481 5.778324 5.908349 7.050634 3.019014 2.864626 7.675021 7.162319 3.012355 2.847968 2.907199 7.809607 9.822924 3.063899 2.483968 4.020679 3.966218 0.000000 5.360082 2.036723 5.626080 8.848187 9.432269 3.394402 2.158329 3.825846 1.091222 3.281863 4.535315 4.793938 4.869903 5.817730 4.234287 6.689472 6.293352 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6.629775 6.743631 4.146950 3.245634 4.615641 4.878460 5.106116 5.708710 6.569251 5.685606 0.000000 5.901088 7.402884 5.635684 2.703923 4.491617 5.728427 5.796443 6.987198 6.225088 7.312927 5.035783 2.695784 3.916814 2.152693 2.666923 1.080758 3.386672 2.139945 3.377196 2.963628 3.405196 3.863578 4.179953 3.856632 4.369838 2.511543 5.774719 6.721468 5.011296 7.127647 7.819136 5.531190 6.671618 8.359699 6.756531 4.380139 0.000000 8.460706 6.890750 4.943209 5.237521 4.579298 4.729656 4.479879 6.156589 5.703868 7.051343 4.118184 2.739580 2.777414 2.153742 4.071624 3.398211 1.083469 3.876643 5.246843 4.511429 3.394836 2.143324 6.480496 5.894336 6.733224 6.109914 4.877680 4.752132 3.559477 6.567976 6.424020 5.780445 5.949489 8.064593 7.142258 2.363530 4.290750 0.000000 4.869472 4.952568 2.921633 6.429157 7.857568 3.269163 4.099705 3.968903 4.379577 4.266013 2.713974 2.734491 2.917194 3.961081 2.155344 4.305055 5.167397 5.661523 1.083411 3.394664 6.571861 6.350758 2.139351 3.873701 3.375117 6.052373 8.915629 5.105079 4.052533 3.784132 4.995292 3.713015 5.314120 5.151847 3.571390 3.814225 3.770353 5.388969 0.000000 4.869478 5.399742 5.778274 4.888920 5.808330 4.634052 3.942798 5.885001 4.015899 5.876890 4.683348 2.710014 3.847624 2.832935 2.156210 3.084590 3.637570 4.033480 3.394101 1.083721 4.653233 4.472140 3.873300 2.139094 3.375973 4.969540 6.748080 4.773201 3.080626 6.476244 6.550019 3.474282 4.059955 6.943134 5.560988 4.604959 3.102319 4.025166 4.295733 0.000000 9.985794 9.198274 7.172288 4.501285 2.723118 7.148722 6.829065 8.589683 7.918486 9.427568 6.462429 4.658345 5.026926 3.399257 5.841433 3.864364 2.144028 3.407753 7.074982 6.011520 2.149893 1.081727 8.232061 7.331382 8.326183 5.779994 2.538168 7.093414 5.828587 8.963684 8.873707 7.886629 8.022835 10.464323 9.434034 4.527684 4.945100 2.450420 7.274090 5.301831 0.000000 2.871052 4.961905 5.022138 7.595615 9.430926 4.684161 5.172869 4.920725 4.664375 4.398438 4.741594 4.671542 5.127596 5.788566 3.412804 5.814300 7.092935 7.108766 2.154325 3.872284 8.220930 8.197739 1.082734 3.407644 2.153785 6.855558 10.616488 6.216869 5.308951 4.841472 6.003962 3.696256 5.466636 5.070417 3.342014 6.137489 4.999190 7.391086 2.467639 4.955969 9.178109 0.000000 2.869332 5.398900 7.075870 6.353400 7.811885 5.716467 5.042441 6.559431 4.315131 5.966923 6.085311 4.658480 5.708345 5.086582 3.414390 4.984553 6.071337 5.901521 3.873152 2.154257 6.790804 6.849159 3.406905 1.082762 2.154419 5.931184 8.879074 5.939574 4.603985 7.142168 7.342157 3.447505 4.245882 6.875882 5.411055 6.658155 4.523971 6.464414 4.956439 2.469526 7.711495 4.299645 0.000000 7.967906 10.804126 9.078823 2.018500 4.421358 9.320611 9.306697 10.554543 9.594323 10.772159 8.597661 6.246005 7.423418 5.299328 6.155039 3.894824 6.016981 3.268503 6.674593 6.025327 4.371109 5.636137 7.067695 6.461754 6.964260 1.089270 5.804057 10.208472 8.454133 10.645795 11.409720 8.810966 9.890559 11.796055 10.107447 7.684120 3.594826 7.093826 7.048945 5.932872 6.519473 7.701458 6.705290 0.000000 7.175571 9.585774 7.438993 2.093637 4.560756 7.897875 8.086287 9.078838 8.464207 9.389087 7.074345 4.907821 5.987445 4.169339 4.870747 2.829080 5.106943 2.729677 5.235722 5.086513 4.048602 5.059200 5.784751 5.656898 5.973897 1.094655 5.969666 9.019360 7.322096 9.070022 9.958457 7.687971 8.917943 10.391011 8.716309 6.270555 2.313925 6.132343 5.450722 5.209295 6.058549 6.364337 6.168772 1.783125 0.000000 6.352259 9.126269 7.917696 2.093112 4.548381 7.858610 7.739406 9.076140 7.907253 9.179759 7.297570 4.916279 6.197945 4.164170 4.595308 2.822152 5.092789 2.721402 5.187802 4.301899 4.036483 5.042788 5.512588 4.690208 5.279450 1.094719 5.959175 8.670426 6.912117 9.261001 9.938482 7.101302 8.171525 10.209264 8.524512 6.641734 2.318732 6.109593 5.737252 4.252156 6.035306 6.252733 4.935217 1.783287 1.791827 0.000000 11.927310 12.386564 10.302897 4.420023 2.018689 10.454316 10.144324 11.912312 11.029256 12.620592 9.687957 7.520787 8.197319 6.043044 8.407581 5.636086 5.295566 4.370672 9.555228 8.348553 3.266796 3.904588 10.527729 9.440833 10.463221 5.802907 1.089212 10.539179 9.093401 12.214938 12.324626 10.787550 11.074293 13.693736 12.445781 7.788828 6.509947 5.963708 9.816231 7.613482 3.621614 11.441945 9.624127 5.950306 6.377724 6.370607 0.000000 11.122834 11.057300 9.382960 4.559328 2.093055 9.255952 8.791600 10.717788 9.693201 11.410592 8.634788 6.548251 7.168695 5.136814 7.479002 5.061258 4.175183 4.048295 8.746928 7.341882 2.730030 2.839457 9.741925 8.494689 9.614883 5.967107 1.094591 9.088776 7.731919 11.133972 11.044723 9.566634 9.650199 12.474354 11.341684 6.784822 6.052132 4.676041 9.080813 6.497579 2.334720 10.722628 8.647928 6.376059 6.553591 6.292156 1.782811 0.000000 11.603333 11.421784 8.962664 4.550026 2.092940 9.269153 9.078118 10.700742 10.134702 11.562067 8.426308 6.521743 6.965481 5.119063 7.634907 5.047938 4.163880 4.036901 8.760728 7.812617 2.720217 2.833049 9.885961 9.052061 10.001529 5.961211 1.094520 9.400774 8.079628 10.956806 11.042323 9.993408 10.272164 12.606129 11.470301 6.397505 6.036813 4.676123 8.887317 7.144783 2.349115 10.776356 9.395490 6.373707 6.297200 6.536064 1.783164 1.792604 0.000000 C21H22ClNO4 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 0 365.68199999999973 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;1;6;2;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0935,4.0905,-.2933;-4.6954,-1.0705,-1.4071;-1.8845,-2.6973,2.2722;4.5723,1.6627,.6265;5.8851,-.2829,-.4911;-2.6147,-2.161,.1858;-2.4111,-1.9035,-1.2444;-4.0213,-2.3995,.53;-3.325,-.7733,-1.704;-4.8803,-1.2564,.0008;-1.6421,-2.3062,1.1159;.3209,-.845,.3995;-.2188,-2.0255,.7639;1.7774,-.7298,.1296;-.5002,.3886,.2553;2.4679,.4415,.4983;2.4932,-1.7604,-.4795;3.8337,.5673,.2875;-1.4104,.777,1.2458;-.3828,1.1818,-.895;4.5511,-.4924,-.3194;3.8677,-1.6436,-.7005;-2.2031,1.911,1.0891;-1.1736,2.3122,-1.0723;-2.0797,2.6609,-.075;3.9,2.7733,1.2309;6.6658,-1.3238,-1.0897;-2.6622,-2.817,-1.7967;-1.3724,-1.657,-1.4455;-4.1214,-2.4754,1.6107;-4.3424,-3.3462,.08;-3.0422,.1681,-1.2201;-3.2563,-.6518,-2.7862;-5.9374,-1.481,.1523;-4.634,-.3256,.5298;.4316,-2.8706,.9642;1.9221,1.2482,.9668;1.9829,-2.6586,-.8063;-1.4976,.1963,2.1562;.323,.9053,-1.6695;4.3954,-2.4546,-1.184;-2.9026,2.2034,1.8621;-1.0898,2.908,-1.9725;4.671,3.5232,1.4031;3.447,2.4898,2.1863;3.1349,3.1829,.5637;7.6871,-.9459,-1.1141;6.3299,-1.5323,-2.1104;6.6295,-2.239,-.4904; 0.2559456 0.1049161 0.0832694 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= 1259 RedAO= T EigKep= 1.13D-06 NBF= 1259 NBsUse= 1250 1.00D-06 EigRej= 8.39D-07 NBFU= 1250 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= 1389 1388 1388 1389 1389 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1629.72254014576 -1629.80154859255 -0.079008446785 -1629.80155774452 -0.000009151976 -1629.80193498434 -0.000377239814 -1629.80198264269 -0.000047658356 -1629.80198836052 -0.000005717821 -1629.80198898204 -0.000000621525 -1629.80198903517 -0.000000053127 -1629.80198904252 -0.000000007351 -1629.80198904259 -0.000000000075 -1629.80198904267 -0.000000000078 -1629.80198904295 -0.000000000282 -1629.80198904 12 1.623292714250e+03 -9.058432968834e+03 3.185965564060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320557993 LenY= 11318537331 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. PT25977.900S 2023-01-18T13:52:12.000 -101.55784 -19.16025 -19.15847 -19.13287 -19.09402 -14.35071 -10.27935 -10.24236 -10.23794 -10.23674 -10.21511 -10.21481 -10.21403 -10.21388 -10.20412 -10.20134 -10.19984 -10.19522 -10.18910 -10.18868 -10.18697 -10.18644 -10.18581 -10.17948 -10.17526 -10.17477 -10.17333 -9.47262 -7.23632 -7.22795 -7.22756 -1.07933 -1.05849 -1.04499 -1.03518 -0.93905 -0.89827 -0.86957 -0.84791 -0.81063 -0.77959 -0.76614 -0.76234 -0.75328 -0.74149 -0.72256 -0.70485 -0.69219 -0.66246 -0.64308 -0.62597 -0.61396 -0.60442 -0.59949 -0.57263 -0.55057 -0.54277 -0.53075 -0.51218 -0.50076 -0.48977 -0.48407 -0.48141 -0.47981 -0.47673 -0.47609 -0.46541 -0.46064 -0.46008 -0.45218 -0.45033 -0.44063 -0.43658 -0.43467 -0.42886 -0.41688 -0.40917 -0.40472 -0.40115 -0.39205 -0.39203 -0.38351 -0.37676 -0.37003 -0.36554 -0.36078 -0.35307 -0.34406 -0.33985 -0.33624 -0.33341 -0.33136 -0.32309 -0.32204 -0.29319 -0.28412 -0.27336 -0.26997 -0.25540 -0.24529 -0.23775 -0.21231 -0.05711 -0.03244 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0.32118 0.32194 0.32304 0.33002 0.33205 0.33355 0.33514 0.33776 0.34084 0.34622 0.34843 0.34917 0.35302 0.35432 0.35755 0.36274 0.36426 0.36753 0.36979 0.37399 0.37670 0.38012 0.38553 0.38670 0.39189 0.39473 0.39797 0.40084 0.40341 0.40709 0.41348 0.41922 0.42021 0.42136 0.42803 0.43071 0.43573 0.43699 0.43734 0.44322 0.44776 0.44984 0.45697 0.46033 0.46296 0.46592 0.46859 0.47255 0.47495 0.47653 0.47979 0.48357 0.49054 0.49294 0.49422 0.49734 0.49940 0.50246 0.50949 0.51260 0.51453 0.51952 0.52296 0.52332 0.52933 0.53286 0.53581 0.53920 0.54175 0.54680 0.54865 0.55216 0.55369 0.55469 0.55859 0.56214 0.56392 0.56688 0.57010 0.57311 0.57492 0.57845 0.58371 0.58700 0.59033 0.59050 0.59339 0.59837 0.60158 0.60295 0.60471 0.61005 0.61055 0.61268 0.61832 0.61838 0.62097 0.62333 0.62783 0.62949 0.63244 0.63922 0.64088 0.64580 0.64825 0.64931 0.65421 0.65529 0.65904 0.66185 0.66485 0.67257 0.67414 0.67862 0.67918 0.68378 0.68764 0.68941 0.69247 0.69478 0.69770 0.70051 0.70421 0.70969 0.71340 0.71578 0.72005 0.72363 0.72886 0.73102 0.73138 0.74114 0.74232 0.74663 0.75143 0.75481 0.76452 0.76594 0.76941 0.77585 0.77842 0.78016 0.78652 0.79043 0.79683 0.79875 0.80262 0.80647 0.81483 0.81872 0.82373 0.82707 0.83175 0.83800 0.84114 0.84629 0.84836 0.85042 0.85486 0.86215 0.86525 0.86770 0.87115 0.87557 0.88031 0.88385 0.88715 0.89285 0.89939 0.90073 0.90303 0.90940 0.91002 0.91965 0.92160 0.92344 0.93095 0.93967 0.94220 0.94752 0.95372 0.96123 0.96400 0.97029 0.97611 0.98475 0.99007 0.99268 0.99394 1.00117 1.00399 1.01063 1.01426 1.02193 1.02592 1.02897 1.04362 1.04574 1.04817 1.04936 1.05879 1.06383 1.06829 1.06953 1.07421 1.07715 1.07904 1.08271 1.09298 1.09474 1.09938 1.10308 1.10531 1.11017 1.11360 1.11572 1.11847 1.12336 1.12653 1.12902 1.13568 1.13794 1.14298 1.15469 1.15732 1.15759 1.16121 1.16201 1.16627 1.17153 1.17469 1.17818 1.18063 1.18245 1.18650 1.18942 1.19287 1.19662 1.20125 1.20610 1.21276 1.21765 1.21905 1.22173 1.22576 1.23351 1.23421 1.23841 1.24196 1.24477 1.24637 1.25163 1.25695 1.26044 1.26332 1.26990 1.27143 1.27675 1.27890 1.28089 1.28532 1.29232 1.29409 1.29793 1.30197 1.30587 1.31100 1.31308 1.31680 1.32021 1.32118 1.32391 1.32546 1.32660 1.33571 1.33787 1.34010 1.34062 1.34815 1.35040 1.35310 1.35691 1.36103 1.36302 1.37096 1.37242 1.37461 1.38314 1.38697 1.39090 1.39313 1.39648 1.39967 1.40201 1.40812 1.41387 1.41543 1.42183 1.42835 1.43040 1.43175 1.43804 1.44407 1.44637 1.45033 1.45416 1.46131 1.46287 1.46775 1.47223 1.47845 1.48267 1.48852 1.48893 1.49241 1.49662 1.49906 1.50630 1.50983 1.51379 1.51637 1.52344 1.52699 1.53301 1.53753 1.54123 1.54392 1.55600 1.56433 1.56831 1.56966 1.57415 1.58319 1.58422 1.58755 1.59478 1.60395 1.61863 1.62263 1.62481 1.62793 1.63759 1.64178 1.64570 1.64729 1.65759 1.65857 1.66417 1.67571 1.67876 1.68745 1.68929 1.69483 1.70073 1.70544 1.71380 1.72052 1.72640 1.72872 1.74782 1.75050 1.75864 1.76634 1.77281 1.77877 1.78787 1.79819 1.80064 1.81054 1.81379 1.81510 1.82909 1.83715 1.83880 1.85170 1.86302 1.87466 1.88369 1.88600 1.88853 1.90886 1.91281 1.91705 1.92098 1.93490 1.94899 1.95148 1.95844 1.96671 1.97161 1.97370 1.98128 1.98744 1.98914 1.99720 1.99764 2.00695 2.01583 2.02107 2.03381 2.03602 2.04327 2.04982 2.05589 2.06448 2.06527 2.07072 2.07904 2.08132 2.08723 2.09178 2.09718 2.10175 2.11402 2.11847 2.12257 2.12439 2.12762 2.13167 2.13359 2.14149 2.14397 2.14652 2.15503 2.15942 2.16941 2.18760 2.19536 2.19916 2.20328 2.21012 2.21513 2.22548 2.23005 2.23349 2.24042 2.24283 2.25682 2.26176 2.27035 2.27095 2.28312 2.29304 2.29880 2.30045 2.31432 2.31808 2.33443 2.34725 2.36194 2.37769 2.38692 2.39238 2.41309 2.41876 2.42366 2.42816 2.43580 2.43807 2.45312 2.47310 2.47474 2.48967 2.49585 2.51325 2.53520 2.54026 2.54657 2.56468 2.57612 2.58318 2.58468 2.60581 2.61978 2.63464 2.63524 2.65216 2.66552 2.66690 2.69139 2.71272 2.72480 2.72695 2.73388 2.75222 2.75893 2.76754 2.77635 2.78391 2.78999 2.80056 2.80663 2.82133 2.82317 2.82540 2.84024 2.84653 2.84850 2.85459 2.85997 2.86263 2.86814 2.87569 2.88056 2.88293 2.89097 2.89230 2.90271 2.90655 2.91184 2.91732 2.92206 2.92611 2.93498 2.93834 2.93965 2.94650 2.95188 2.95715 2.95869 2.96657 2.96767 2.97665 2.97845 2.98163 2.99074 2.99738 3.00336 3.00981 3.01446 3.02109 3.02681 3.03493 3.03695 3.04426 3.05218 3.06208 3.06589 3.07070 3.07700 3.09304 3.09970 3.10948 3.11235 3.11579 3.12330 3.13459 3.13671 3.13984 3.14466 3.15457 3.15581 3.16864 3.17346 3.18320 3.18839 3.19132 3.19567 3.20077 3.20944 3.22192 3.22504 3.23138 3.23635 3.23975 3.24377 3.25135 3.25714 3.26468 3.27227 3.27528 3.27922 3.29161 3.29579 3.30468 3.30560 3.31162 3.31451 3.32435 3.33528 3.33884 3.34522 3.34848 3.35278 3.36349 3.37284 3.37407 3.37894 3.39087 3.39227 3.39958 3.40903 3.41070 3.42585 3.43127 3.43598 3.44176 3.44477 3.44840 3.46818 3.47271 3.47584 3.47873 3.48643 3.49353 3.49544 3.50498 3.51026 3.51860 3.52355 3.53343 3.53914 3.54359 3.54654 3.55536 3.56660 3.57367 3.58164 3.59193 3.60009 3.60282 3.60595 3.61137 3.61866 3.62546 3.62947 3.63849 3.64417 3.65064 3.67173 3.68115 3.68444 3.69065 3.69398 3.69883 3.70411 3.71111 3.71931 3.73851 3.74335 3.75066 3.75881 3.77039 3.77736 3.77910 3.78761 3.79399 3.80185 3.80353 3.81307 3.82246 3.83496 3.84340 3.85247 3.86105 3.86590 3.86717 3.88138 3.89472 3.90022 3.90816 3.91745 3.92957 3.93786 3.94334 3.96376 3.98228 3.98825 4.00525 4.01394 4.03356 4.03856 4.04462 4.05194 4.06413 4.08729 4.10930 4.11321 4.11546 4.13039 4.13497 4.15235 4.15838 4.16859 4.18686 4.19746 4.20214 4.20767 4.21914 4.23463 4.23798 4.24634 4.25337 4.26425 4.27097 4.27463 4.28683 4.28994 4.29176 4.29383 4.29868 4.30123 4.31204 4.32393 4.32965 4.34655 4.35509 4.35864 4.36576 4.37086 4.37514 4.38239 4.38664 4.38801 4.39234 4.39977 4.40180 4.41478 4.41790 4.42612 4.43965 4.44486 4.45618 4.46137 4.46565 4.47245 4.48683 4.48940 4.49543 4.49950 4.50361 4.51449 4.52575 4.52960 4.53846 4.54507 4.54991 4.56005 4.57293 4.57815 4.58213 4.59305 4.60163 4.60709 4.61709 4.63618 4.65342 4.65653 4.66370 4.67003 4.68644 4.68872 4.69322 4.69956 4.71417 4.72572 4.73994 4.74403 4.75235 4.75879 4.77359 4.80098 4.81617 4.83014 4.83648 4.83937 4.87620 4.87736 4.88838 4.90854 4.92482 4.94572 4.97134 4.97539 4.99210 5.05167 5.08698 5.09643 5.10183 5.13214 5.16004 5.16202 5.16647 5.18478 5.19103 5.19791 5.20847 5.22580 5.27408 5.28222 5.28613 5.30020 5.30590 5.32496 5.36493 5.38632 5.38956 5.41394 5.43729 5.44961 5.45386 5.46932 5.47863 5.48392 5.48719 5.52191 5.52829 5.55224 5.57012 5.58828 5.61571 5.62985 5.63306 5.65233 5.65573 5.66968 5.69504 5.70267 5.70336 5.73963 5.75554 5.76450 5.77047 5.79062 5.82757 5.84479 5.84803 5.85743 5.86603 5.86871 5.87722 5.88183 5.90567 5.91784 5.91939 5.93434 5.94947 5.96555 5.96869 5.97906 5.99927 6.00127 6.01948 6.08844 6.15697 6.15839 6.20109 6.24907 6.28287 6.31734 6.42717 6.48733 6.49268 6.55769 6.56593 6.58432 6.68411 6.72889 6.76658 6.93346 6.95853 7.11445 7.13199 7.15666 7.17085 7.18102 7.19817 7.21154 7.23304 7.23599 7.24983 7.26587 7.26814 7.27549 7.27947 7.29522 7.30841 7.32069 7.32824 7.34095 7.34330 7.34946 7.35457 7.36309 7.36986 7.38550 7.39306 7.40531 7.42708 7.43562 7.44468 7.45157 7.46691 7.47735 7.48521 7.50148 7.50439 7.51062 7.51899 7.52781 7.54140 7.54851 7.57280 7.58238 7.59257 7.61566 7.62564 7.63612 7.63997 7.66544 7.68126 7.69826 7.71005 7.72331 7.74512 7.78648 7.80247 7.86256 7.86855 7.87485 7.89020 7.89995 7.90405 7.91472 7.93297 7.94264 7.95212 7.95784 7.96927 7.97469 7.98258 7.99607 8.01046 8.01671 8.05066 8.06589 8.07568 8.10601 8.11507 8.12774 8.16624 8.18500 8.21537 8.23826 8.26967 8.28424 8.28755 8.30445 8.31968 8.33283 8.33874 8.37081 8.40134 8.42008 8.43930 8.45231 8.48113 8.50352 8.54702 8.56395 8.57364 8.70730 8.79628 8.94509 9.36999 9.39164 10.05163 10.57936 10.69293 10.92343 11.25791 11.47809 14.41899 14.42767 14.45650 14.46418 14.48160 14.48990 14.49669 14.51185 14.57388 14.57447 14.57511 14.67575 14.82674 14.91370 14.92350 15.03246 15.08298 15.11254 15.11851 15.16294 24.05228 24.18900 24.30590 24.30661 24.34044 24.35480 24.48268 24.51666 24.55253 24.93233 24.95042 24.98429 25.00964 25.15286 25.34345 25.35880 25.41089 25.42435 25.67527 25.77444 25.79784 26.11003 27.09725 28.23584 36.16632 50.22150 50.25673 50.28976 50.44707 216.06874 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 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 H H H H H H H H H H H H H H H H H H H H H H -0.560628 -0.778559 -0.893284 -0.740725 -0.731480 -0.486182 0.062262 0.012687 -0.223094 0.014276 0.697559 1.013943 -0.437839 0.697347 1.406847 -0.430467 -0.147075 0.254534 -0.785885 -0.544998 0.293408 -0.479516 -1.182286 -0.872298 1.337857 -0.159860 -0.165266 0.146379 0.242075 0.181684 0.161750 0.275635 0.155728 0.154258 0.184036 0.165873 0.181305 0.164521 0.170160 0.164368 0.151022 0.165727 0.164949 0.154814 0.170729 0.177310 0.154017 0.171322 0.171056 -0.00000 2.7249 0.1005 -4.0478 4.8806 -164.9234 -167.4677 -171.5612 -6.6362 -8.0566 18.8932 3.0607 0.5164 -3.5771 -6.6362 -8.0566 18.8932 98.0749 -4.2273 -39.7374 74.8412 -96.8422 5.4540 34.4144 48.9222 -38.1339 9.8106 -10790.5831 -4295.4770 -1190.3221 -390.9787 -637.7836 144.1855 149.5532 51.4574 105.0064 -2427.1599 -2109.5679 -960.8442 149.8717 71.8912 -72.3744 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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) GINC-GALAPAGAR APULGAR 2023-01-18T00:00:00.000 0 Single Point dimethomorph_ECONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1629.801989 RMSD=4.066e-09 Dipole=1.0881731,-0.0396576,1.5815761 Quadrupole=2.4998214,0.4704658,-2.9702872,5.0998259,6.0406541,13.9134389 PG=C01 [X(C21H22Cl1N1O4)] 0 -3.1004411954 -4.0143617479 0.3774627903 0 -4.6396928423 1.1695126377 1.4732677007 0 -1.851472954 2.74403401 -2.2457333929 0 4.5789045423 -1.6688246877 -0.6379769128 0 5.9223335214 0.2710003416 0.4529091622 0 -2.5650891075 2.2287791848 -0.1483472868 0 -2.3491377914 1.9786982889 1.281283871 0 -3.9728260168 2.4789888818 -0.4795664443 0 -3.2693125249 0.8607238713 1.7578810732 0 -4.8374690407 1.3479484365 0.0661119468 0 -1.6008447025 2.3581931808 -1.0894510667 0 0.3549791913 0.8823690547 -0.3836381926 0 -0.1768618726 2.0656641261 -0.750327466 0 1.8130102908 0.7544722095 -0.1281678277 0 -0.4766247493 -0.3420792335 -0.2226955657 0 2.4880220252 -0.4259953488 -0.4961432048 0 2.5452338503 1.7819647839 0.4665872104 0 3.8547247725 -0.5639446406 -0.2986428905 0 -1.4009372417 -0.7279818165 -1.2010992024 0 -0.355084759 -1.128773696 0.9315437668 0 4.5887508149 0.4925615685 0.2936863003 0 3.9207351748 1.6529092498 0.6741642124 0 -2.203131755 -1.8529587409 -1.0285945917 0 -1.1551093863 -2.2500853197 1.1246628684 0 -2.0749374339 -2.5963226469 0.1391551115 0 3.8894354323 -2.7766514784 -1.2279345576 0 6.719533997 1.3080356356 1.0364202787 0 -2.5854375559 2.8982725302 1.8300695866 0 -1.3108818883 1.7232564694 1.4733145683 0 -4.0834288195 2.5486625649 -1.5596855424 0 -4.2798634089 3.4317451201 -0.0326421818 0 -3.0008944872 -0.0866037284 1.2774515703 0 -3.1904873643 0.7456319458 2.8401501121 0 -5.8938644325 1.5820366361 -0.0758723224 0 -4.6058958789 0.4113116402 -0.4591603195 0 0.4797604414 2.902951795 -0.9630881508 0 1.9295026731 -1.2302998771 -0.9535138931 0 2.0472761414 2.6872925005 0.7926623744 0 -1.4918904328 -0.1524129191 -2.1144591385 0 0.3614692964 -0.8542506761 1.6968145342 0 4.4614834457 2.4618738856 1.1467106084 0 -2.913454582 -2.1435527346 -1.7923410012 0 -1.0678008418 -2.8407322555 2.0279278754 0 4.6511931841 -3.5353158381 -1.4030442408 0 3.4293091247 -2.4950208228 -2.1804246965 0 3.1273287938 -3.1742533326 -0.5500584891 0 7.7372212097 0.9201843589 1.0527833797 0 6.3963029921 1.526514655 2.0591213433 0 6.6859066537 2.2195627374 0.4314720933