Gaussian 16 GINC-CIBELES2-308 PAULAPLA Optimization difenoconazole_RR CONF101 water EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6735,-1.052,2.6318;-7.7444,.0078,-1.842;3.4144,-.3478,.3454;2.6367,.9944,-1.2837;-2.7058,-1.9329,.43;3.7368,2.4194,.9019;4.7021,2.0715,1.758;5.4957,3.4968,.2145;2.3958,.5584,.0258;4.3221,-.4583,-.7495;2.4379,1.8002,.9263;3.4831,.0445,-1.9074;1.0336,-.1169,.1414;4.8062,-1.8785,-.8944;.6328,-.8429,1.2621;.1094,.0022,-.8921;-.6234,-1.4184,1.3524;-1.1472,-.5775,-.8384;-1.5112,-1.2872,.2958;4.2284,3.2548,-.0147;5.7277,2.7439,1.3071;-3.8468,-1.4244,-.1355;-4.734,-2.337,-.6856;-4.1547,-.0708,-.1034;-5.9411,-1.8986,-1.2064;-5.3556,.3696,-.6371;-6.2408,-.5461,-1.184;5.1783,.2082,-.5846;2.2014,1.5502,1.9576;1.6954,2.5213,.5841;4.0648,.5444,-2.6802;2.9011,-.7636,-2.3674;5.4832,-1.9492,-1.7462;3.9764,-2.5663,-1.0608;5.3562,-2.2035,-.0116;.3733,.5587,-1.78;-.9124,-1.9735,2.2348;-1.8179,-.4707,-1.6801;3.6312,3.6767,-.8071;6.6891,2.6957,1.7941;-4.4892,-3.3908,-.7024;-3.4782,.6498,.337;-6.6335,-2.6127,-1.63;-5.596,1.4234,-.6127; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508571/Gau-23577.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508571/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF101/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 difenoconazole_RR CONF101 water 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7329 1.7323 1.4004 1.4265 1.4011 1.417 1.3646 1.3712 1.3363 1.4391 1.334 1.3067 1.3104 1.347 1.5346 1.5247 1.5158 1.5075 1.0975 1.0872 1.0902 1.0889 1.0969 1.3941 1.3916 1.0904 1.0905 1.0897 1.3847 1.3849 1.0806 1.3863 1.0819 1.3866 1.0816 1.0782 1.0788 1.3866 1.3886 1.3858 1.0819 1.3859 1.0821 1.3855 1.0811 1.3861 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.7391 107.7853 120.8261 121.9444 109.6938 127.8543 102.2392 101.8417 106.837 111.6991 110.2374 106.9704 111.2443 109.7856 102.0336 110.5515 109.5196 114.632 110.1935 109.6349 111.2906 108.1437 108.9559 111.3782 109.4114 107.5568 102.517 108.8858 111.1955 113.4986 111.7005 108.9087 123.2608 119.9419 116.7813 109.6069 111.3787 111.4224 108.1995 107.4672 108.6335 121.7034 116.3051 121.9841 122.5498 119.4759 117.972 119.4707 120.5832 119.9444 118.9576 119.4198 121.6221 116.165 123.5367 120.2466 110.6028 123.086 126.2911 115.6132 121.3827 123.0021 116.8678 122.4466 120.5905 119.8785 120.1597 119.9602 119.5387 121.3261 119.1338 119.4186 119.7441 120.836 119.6916 119.5839 120.7213 119.589 119.5347 120.8758 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 1.5772 -115.0786 122.5779 -20.5355 -142.8819 96.2107 20.0144 139.7652 -100.3436 -32.0094 -152.5148 87.4844 148.3845 -34.2308 141.6791 -41.8495 173.2521 0.8258 -89.4904 33.152 149.7796 81.4673 -155.8902 -39.2627 -1.0535 -179.5121 -172.9103 8.6312 -0.3663 179.1265 0.7579 179.1556 -0.2342 -179.7179 54.0332 -66.7275 174.4952 -62.5417 176.6976 57.9203 176.6352 55.8745 -62.9028 50.3123 -131.1877 168.6417 -12.8583 -73.1512 105.3487 31.3962 148.6588 -87.7443 150.9083 -91.8291 31.7678 -84.8619 32.4007 155.9975 178.9248 59.2221 -62.2563 64.2893 -55.4133 -176.8918 -60.2363 -179.939 58.5826 -0.5712 178.3996 -179.1152 -0.1444 -179.3645 1.1958 -0.7695 179.7908 179.7627 -0.7052 0.7395 -179.7284 1.0624 -178.6781 -179.4899 0.7696 177.0354 -0.4411 -2.4997 -179.9763 -177.7133 -0.4306 2.0212 179.3039 176.3918 -3.1415 -0.1491 -179.6824 -176.8845 2.6786 -0.5413 179.0218 0.7199 -179.6771 -179.7459 -0.1428 0.6522 -179.9901 -178.9205 0.4372 179.6476 -0.6098 0.049 179.7916 179.6634 -0.0793 0.3131 -179.4296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2692.5473407863 44 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= 712 RedAO= T EigKep= 1.23D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.81D-07 NBFU= 709 Berny optimization. local minimum Step number 194 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00000 0.00040 0.00467 0.00542 0.00550 0.00677 0.00741 0.01345 0.01388 0.01569 0.01902 0.02007 0.02133 0.02209 0.02236 0.02258 0.02267 0.02272 0.02277 0.02287 0.02305 0.02350 0.02387 0.02459 0.02623 0.02676 0.02683 0.02866 0.02955 0.03893 0.04154 0.04664 0.04897 0.04921 0.05229 0.05659 0.05751 0.05909 0.06407 0.06717 0.07974 0.09224 0.09917 0.10235 0.11037 0.11409 0.12204 0.12685 0.14061 0.14323 0.15500 0.15602 0.15817 0.15874 0.15966 0.16013 0.16052 0.16084 0.16145 0.16372 0.16679 0.17379 0.19360 0.20128 0.21192 0.22181 0.22543 0.23161 0.23284 0.23615 0.24065 0.24785 0.25187 0.25433 0.25832 0.26640 0.26756 0.27631 0.28931 0.29201 0.31196 0.31899 0.32244 0.32542 0.33655 0.34039 0.34502 0.34747 0.34817 0.34835 0.34952 0.35134 0.35345 0.35744 0.35809 0.35821 0.35883 0.35957 0.36070 0.36220 0.36256 0.36474 0.37847 0.38754 0.39178 0.40760 0.41814 0.43227 0.43602 0.44059 0.44753 0.45536 0.46878 0.47296 0.47731 0.47982 0.48205 0.49405 0.49840 0.51841 0.53907 0.54926 0.55325 0.58754 0.63024 0.72815 -3.62622480e-04 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34340 3.33957 2.69460 2.74587 2.68726 2.71633 2.61529 2.63636 2.57582 2.74471 2.54085 2.49607 2.50727 2.57590 2.91647 2.89522 2.87004 2.85592 2.06985 2.05327 2.05921 2.05749 2.07045 2.64993 2.64166 2.06639 2.06552 2.06418 2.62588 2.62742 2.04360 2.62994 2.04449 2.62990 2.04423 2.03634 2.03878 2.62532 2.63137 2.63395 2.04638 2.63017 2.04654 2.62818 2.04530 2.63151 2.04542 1.90277 1.87974 2.08046 2.12708 1.91073 2.23582 1.79099 1.79146 1.85678 1.95505 1.91654 1.85516 1.94620 1.93238 1.77058 1.91233 1.89196 2.01962 1.92285 1.93638 1.94617 1.88687 1.89922 1.94044 1.88798 1.90244 1.78778 1.88617 1.92499 1.98700 1.94475 1.92731 2.16566 2.07959 2.03785 1.91232 1.93012 1.93018 1.89947 1.88814 1.90286 2.13059 2.02249 2.13008 2.13875 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0.00004 0.00001 0.00002 -0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00005 0.00001 0.00005 0.00001 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 3.34339 3.33956 2.69460 2.74586 2.68726 2.71633 2.61527 2.63636 2.57582 2.74471 2.54085 2.49607 2.50727 2.57590 2.91647 2.89522 2.87004 2.85592 2.06985 2.05327 2.05921 2.05749 2.07045 2.64993 2.64166 2.06639 2.06552 2.06418 2.62587 2.62743 2.04360 2.62995 2.04449 2.62990 2.04423 2.03634 2.03878 2.62532 2.63136 2.63395 2.04638 2.63017 2.04654 2.62818 2.04530 2.63151 2.04542 1.90277 1.87974 2.08045 2.12708 1.91072 2.23582 1.79099 1.79146 1.85679 1.95505 1.91653 1.85516 1.94620 1.93238 1.77058 1.91234 1.89196 2.01963 1.92285 1.93638 1.94617 1.88688 1.89922 1.94044 1.88799 1.90243 1.78779 1.88616 1.92499 1.98699 1.94476 1.92731 2.16566 2.07960 2.03784 1.91232 1.93012 1.93018 1.89946 1.88814 1.90286 2.13058 2.02249 2.13009 2.13875 2.06707 2.07730 2.08146 2.11311 2.08862 2.07413 2.09976 2.10929 2.02392 2.15439 2.10406 1.92681 2.14321 2.21308 2.00465 2.12494 2.15353 2.05592 2.10841 2.11711 2.08610 2.09011 2.10697 2.08394 2.09695 2.10228 2.07706 2.09920 2.10692 2.07886 2.09895 2.10535 2.08093 2.07900 2.12325 0.10259 -1.91750 2.21105 -0.44270 -2.58611 1.58163 0.31138 2.39776 -1.77790 -0.57803 -2.68098 1.49383 2.74148 -0.44325 2.17183 -1.03248 3.01661 0.01196 -1.59917 0.53902 2.60290 1.37813 -2.76686 -0.70298 -0.01730 3.13723 -3.01103 0.14350 -0.00309 3.12725 0.01426 -3.14092 -0.00683 -3.13697 0.90449 -1.20265 2.99226 -1.11659 3.05946 0.97118 3.05018 0.94305 -1.14523 0.93468 -2.22159 2.98828 -0.16800 -1.23319 1.89372 0.60915 2.64079 -1.44873 2.67699 -1.57455 0.61912 -1.39234 0.63930 2.83297 3.12220 1.02844 -1.08118 1.13445 -0.95932 -3.06893 -1.07258 3.11684 1.00723 -0.00016 3.13329 -3.12739 0.00605 -3.13809 0.01562 -0.01012 -3.13959 3.13299 -0.00738 -0.00092 -3.14130 0.00887 -3.12937 3.13828 0.00004 3.09920 -0.00059 -0.04359 3.13980 -3.09979 -0.00323 0.03843 3.13498 3.07954 -0.06117 0.00099 -3.13972 -3.08436 0.06226 -0.00770 3.13893 0.00609 -3.14032 -3.13639 0.00038 0.00716 -3.14111 -3.13949 -0.00456 3.13583 -0.00661 -0.00092 3.13982 3.14068 -0.00006 0.00579 -3.13496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000089 0.001473 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.045507e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7692 1.7672 1.4259 1.453 1.422 1.4374 1.384 1.3951 1.3631 1.4524 1.3446 1.3209 1.3268 1.3631 1.5433 1.5321 1.5188 1.5113 1.0953 1.0865 1.0897 1.0888 1.0956 1.4023 1.3979 1.0935 1.093 1.0923 1.3896 1.3904 1.0814 1.3917 1.0819 1.3917 1.0818 1.0776 1.0789 1.3893 1.3925 1.3938 1.0829 1.3918 1.083 1.3908 1.0823 1.3925 1.0824 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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117.7936 120.805 121.3012 119.5252 119.7545 120.7203 119.4011 120.1469 120.4514 119.0069 120.2747 120.7178 119.1104 120.2609 120.6276 119.229 119.1182 121.6528 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 5.8744 -109.8681 126.6801 -25.3623 -148.1707 90.6234 17.8448 137.385 -101.8622 -33.1208 -153.6115 85.5875 157.0495 -25.4242 124.4665 -59.1277 172.8412 0.6855 -91.6322 30.877 149.129 78.9567 -158.5342 -40.2821 -0.9915 179.7483 -172.5215 8.2183 -0.1772 179.1783 0.8167 -179.9599 -0.3913 -179.735 51.8181 -68.9111 171.4387 -63.9808 175.2899 55.6398 174.7576 54.0284 -65.6218 53.5512 -127.2886 171.2128 -9.627 -70.6589 108.5013 34.9018 151.3065 -83.0056 153.3798 -90.2155 35.4724 -79.7754 36.6292 162.3171 178.8898 58.9256 -61.9463 65.0001 -54.9641 -175.836 -61.4537 178.5821 57.7102 -0.0051 179.5265 -179.1837 0.3479 -179.8018 0.8942 -0.5808 -179.8848 179.5059 -0.4242 -0.053 -179.9831 0.5086 -179.2992 179.8087 0.0009 177.5683 -0.0346 -2.5006 179.8965 -177.6021 -0.1848 2.2046 179.6219 176.4439 -3.5054 0.057 -179.8923 -176.7203 3.5685 -0.4417 179.8471 0.3488 -179.9275 -179.7024 0.0214 0.4103 -179.9719 -179.8794 -0.2616 179.6694 -0.3788 -0.0531 179.8987 179.9482 -0.0037 0.3318 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0515409981 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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4.517437 5.029788 6.601356 2.569043 4.219608 3.218296 4.353976 1.394131 4.810396 0.000000 3.996910 7.911060 3.546448 2.743239 3.663061 4.713763 5.691898 6.515274 2.525738 4.240206 3.458557 3.523426 1.391599 5.059363 2.372444 0.000000 2.654616 7.933928 4.296972 4.837269 2.334972 5.826069 6.380030 7.930763 3.844837 5.458705 4.462397 5.443274 2.430239 5.894064 1.384702 2.755457 0.000000 4.497067 6.698803 4.718298 4.121537 2.423936 5.988621 6.926208 7.863586 3.819614 5.471277 4.649843 4.792559 2.434783 6.094101 2.766005 1.384865 2.404361 0.000000 3.956590 6.715694 5.014655 4.990616 1.364578 6.453547 7.212778 8.484693 4.329390 5.983912 5.052314 5.618754 2.805312 6.455669 2.393304 2.387465 1.386266 1.386611 0.000000 5.663840 12.539141 3.710929 3.041885 8.671416 1.334025 2.183286 1.310399 3.260470 3.786196 2.491334 3.800545 4.647478 5.240061 5.599032 5.321205 6.873652 6.652936 7.325923 0.000000 5.709648 14.103257 3.979320 4.396298 9.683345 2.057495 1.306651 1.347029 4.185716 4.056978 3.443558 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4.800794 5.680879 5.073553 6.280632 6.711104 7.655462 8.019864 8.423256 2.100032 0.000000 6.278952 4.520109 7.370347 6.999274 1.395101 8.672129 9.545276 10.679518 6.570682 8.285827 7.244676 7.666103 5.076448 8.803882 4.772742 4.255586 3.606180 2.879950 2.396999 9.444084 10.665988 0.000000 7.360664 4.025755 8.283854 7.894412 2.384076 9.806862 10.680000 11.751828 7.581856 9.074454 8.408695 8.390489 6.106834 9.438864 5.854585 5.191278 4.683165 3.810239 3.469633 10.527618 11.769058 1.389258 0.000000 6.676548 4.024873 7.751444 7.117505 2.423829 8.602081 9.569406 10.589972 6.749091 8.693988 7.177453 7.991406 5.344869 9.414975 5.173728 4.474610 4.160198 3.241096 3.025634 9.307440 10.664189 1.392459 2.424676 0.000000 8.628474 2.730866 9.436331 8.807678 3.662869 10.785377 11.745120 12.676958 8.629343 10.165128 9.396069 9.348742 7.200567 10.592464 7.072593 6.152199 5.946904 4.800311 4.675327 11.414348 12.795577 2.404437 1.393827 2.799674 0.000000 8.048314 2.730802 8.965888 8.110117 3.686806 9.694677 10.737688 11.599401 7.900039 9.819893 8.304385 8.984429 6.559732 10.565073 6.514830 5.552864 5.540429 4.355097 4.351277 10.290877 11.779400 2.403952 2.797637 1.391825 2.430238 0.000000 8.910145 1.767224 9.723340 8.886847 4.146398 10.716344 11.752753 12.589128 8.751585 10.486713 9.330973 9.602446 7.377021 11.092243 7.335120 6.288322 6.283822 5.005866 5.009092 11.288533 12.782112 2.752889 2.399378 2.400449 1.390773 1.392537 0.000000 5.020514 12.842876 2.077469 2.716830 8.280477 2.875416 2.965797 3.186810 2.837523 1.095315 3.409905 2.157221 4.221889 2.160384 5.062375 5.061324 6.376229 6.376764 6.934145 3.004118 3.101223 9.175939 10.029760 9.482631 11.096098 10.596656 11.337663 0.000000 2.730958 10.949050 2.813028 3.331273 6.276190 2.066700 2.579561 4.235824 2.184974 3.998523 1.086545 4.365407 2.741209 5.195827 2.956013 3.897972 4.178331 4.903762 5.006024 3.329181 3.814760 7.179068 8.404513 7.125460 9.451081 8.327032 9.397880 4.065898 0.000000 4.146510 10.231217 3.372185 2.558902 6.365062 2.077981 3.289720 3.978546 2.149029 4.156284 1.089685 3.922634 2.789655 5.581282 3.629159 3.388830 4.700851 4.520673 5.065449 2.730244 4.150850 6.977061 8.173144 6.721324 9.038522 7.741768 8.828862 4.203994 1.771722 0.000000 6.172379 11.579660 3.249367 2.054862 7.901396 4.061568 4.815868 4.359695 3.208102 2.197527 4.157773 1.088778 4.236138 3.113279 5.480713 4.375991 6.551331 5.647694 6.613550 3.746381 4.912559 8.494677 9.176982 8.750127 10.047317 9.650679 10.249426 2.421837 5.115817 4.449216 0.000000 5.264470 10.428599 2.754476 2.087831 6.422548 4.630545 5.355765 5.589847 2.781837 2.173193 4.200928 1.095633 3.223344 2.694742 4.339633 3.245455 5.219028 4.339581 5.210467 4.797201 5.834619 7.085662 7.672286 7.548708 8.633069 8.516098 9.001656 3.061078 4.958181 4.561267 1.794021 0.000000 6.097186 13.260144 3.368428 4.163920 8.675041 5.311200 5.330334 5.557851 4.410266 2.141653 5.517124 2.859416 5.292439 1.093487 5.996678 5.877267 7.064272 6.961359 7.487392 5.437267 5.453634 9.588675 10.149872 10.195877 11.247354 11.282527 11.755911 2.499891 6.081873 6.282516 3.037247 2.985283 0.000000 4.853034 11.967337 2.674091 3.859790 7.094976 5.321418 5.445177 6.227003 3.729981 2.154167 5.072801 2.799636 4.154512 1.093029 4.629947 4.756542 5.540639 5.647718 5.988155 5.803107 5.971869 8.087753 8.621323 8.816769 9.793578 9.960556 10.390203 3.068785 5.461998 5.847446 3.507417 2.497302 1.778206 0.000000 4.881300 13.381013 2.697739 4.404545 8.255316 4.859559 4.556126 5.454315 4.071083 2.153672 5.008017 3.497731 4.889857 1.092319 5.233814 5.824036 6.354717 6.855413 7.079093 5.369298 4.931159 9.349365 10.030105 9.981311 11.245660 11.196495 11.763674 2.490963 5.276128 5.964651 4.055479 3.722153 1.770396 1.779410 0.000000 4.913488 8.007839 3.777537 2.318147 4.572002 4.731969 5.854453 6.297947 2.687223 4.176949 3.658151 3.114669 2.136177 5.153500 3.365486 1.081425 3.851284 2.135763 3.372663 5.078691 6.631030 4.923673 5.747206 5.023214 6.552515 5.918853 6.610036 4.892377 4.303325 3.398015 3.747247 2.858187 5.719067 4.860816 5.963917 0.000000 2.800354 8.350824 5.053035 5.858961 2.551747 6.584174 6.985663 8.723599 4.747872 6.340438 5.259293 6.455675 3.423612 6.733525 2.157126 3.851739 1.081898 3.393352 2.144279 7.730206 8.257432 3.887174 4.904885 4.509524 6.201257 5.891185 6.596498 7.126835 4.749855 5.517622 7.512229 6.162445 7.757077 6.172337 6.868908 4.933142 0.000000 5.627028 5.770837 5.615383 4.716478 2.718740 6.853969 7.887653 8.637499 4.677168 6.252751 5.551801 5.352301 3.418833 6.926567 3.860065 2.149738 3.401177 1.081759 2.156641 7.390955 8.835788 2.625356 3.326221 2.901892 4.097368 3.753035 4.257476 7.111309 5.844553 5.234792 6.054865 4.785649 7.573238 6.327449 7.660728 2.460941 4.290604 0.000000 6.196847 12.087379 4.147012 2.855296 8.652391 2.130411 3.236868 2.152776 3.443122 4.023843 2.838207 3.687719 4.726191 5.493203 5.841035 5.151034 7.040859 6.475548 7.305659 1.077584 3.156686 9.186231 10.234905 8.966120 11.020077 9.843481 10.823768 3.530591 3.798212 2.678284 3.534387 4.676470 5.773231 6.118148 5.959452 4.663861 7.924753 7.003532 0.000000 6.338130 15.276769 4.746590 5.464721 10.649787 3.135483 2.099623 2.154213 5.178439 4.671735 4.479069 5.627021 6.590981 5.506721 7.083546 7.682218 8.459774 8.976123 9.309882 3.141647 1.078875 11.596097 12.692685 11.636789 13.757100 12.781747 13.779891 3.707639 4.671384 5.189331 5.706840 6.639486 5.818273 6.467875 5.187128 7.638805 8.987238 9.821556 4.169710 0.000000 7.348107 4.888778 8.244763 8.058434 2.594757 10.043692 10.834823 11.970216 7.714508 8.988709 8.676500 8.387823 6.249381 9.180112 5.923879 5.429304 4.749713 4.107457 3.665862 10.797609 11.924607 2.143819 1.082900 3.399950 2.158135 3.880410 3.388594 9.996845 8.661761 8.566244 9.203769 7.586953 9.875383 8.284498 9.741084 6.024260 4.894106 3.742669 10.567698 12.804939 0.000000 6.090341 4.884265 7.277572 6.661970 2.664520 7.857695 8.816239 9.873375 6.203358 8.302406 6.436008 7.672563 4.866740 9.141762 4.677297 4.156292 3.799163 3.132211 2.894423 8.595200 9.923425 2.150930 3.402217 1.082984 3.882601 2.153574 3.387952 9.008520 6.322873 5.933651 8.441088 7.369041 9.963671 8.645590 9.657405 4.748462 4.174237 3.059459 8.286946 10.893023 4.287012 0.000000 9.500523 2.872470 10.223099 9.603971 4.534188 11.702396 12.654827 13.555260 9.481592 10.878228 10.332029 10.038283 8.068264 11.207236 7.953678 6.998659 6.825612 5.667656 5.568070 12.305404 13.686911 3.388339 2.152968 3.881991 1.082327 3.410170 2.154877 11.842385 10.415160 10.002558 10.707275 9.251082 11.811856 10.355374 11.880301 7.349696 7.050067 4.924292 11.897968 14.640921 2.492678 4.964925 0.000000 8.554122 2.870045 9.447479 8.450812 4.569669 9.872999 10.960177 11.727348 8.283869 10.305525 8.520816 9.435247 7.038126 11.165208 7.062828 6.050463 6.192687 4.994002 5.084199 10.408583 11.967171 3.388648 3.880009 2.151070 3.409337 1.082389 2.155573 11.006889 8.552956 7.847788 10.045113 9.061314 11.875118 10.637265 11.801448 6.331003 6.563874 4.415320 9.909012 12.985731 4.962797 2.486151 4.302018 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7892,2.5854,-1.2378;-7.8449,-1.7438,-.0294;3.1852,.7111,.7583;2.4063,-1.423,.9553;-3.0352,1.6946,-.1408;4.2542,-1.0746,-1.2033;5.2656,-.1865,-1.4185;6.0915,-2.181,-.7429;2.3409,-.2586,.1416;3.8779,.0933,1.8763;2.8589,-.6742,-1.2516;2.9234,-1.0313,2.238;.9105,.2823,.0488;4.1164,1.1237,2.9558;.5715,1.5116,-.5346;-.1421,-.4857,.555;-.7429,1.957,-.6044;-1.4664,-.0654,.5042;-1.759,1.1624,-.0819;4.7672,-2.247,-.7909;6.3406,-.8984,-1.1314;-4.1334,.835,-.1045;-5.0909,1.0484,.8792;-4.2974,-.1536,-1.0714;-6.2392,.2587,.9029;-5.4384,-.9502,-1.0473;-6.3954,-.7333,-.0593;4.8252,-.318,1.5114;2.7658,.1407,-1.9642;2.2628,-1.5182,-1.5978;3.4113,-1.8965,2.6839;2.1118,-.6757,2.8824;4.62,.6543,3.8053;3.1691,1.5483,3.2979;4.7539,1.929,2.5841;.0889,-1.438,1.0126;-.9867,2.9083,-1.0584;-2.2518,-.6841,.9173;4.1545,-3.1014,-.5546;7.3338,-.4852,-1.2136;-4.9386,1.8254,1.6179;-3.5402,-.3021,-1.8312;-6.9935,.4152,1.6631;-5.5799,-1.7231,-1.7918; 0.3872828 0.0617455 0.0597522 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 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= 712 RedAO= T EigKep= 1.26D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.92D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 -1.29784044e+00 -2.67740857e-01 1.53621193e+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 17 17 8 8 8 7 7 7 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 0.007751087 -0.002855044 0.014393549 -0.013351113 0.004916184 -0.005930145 0.006297479 -0.009238866 0.010714023 -0.003262115 0.012164544 -0.008749840 -0.000812785 -0.010963779 0.006504684 -0.012488865 0.000990791 -0.004373421 0.003010207 -0.009806800 0.015262006 0.011207828 0.007739767 -0.005466205 -0.013692818 0.004915414 0.005422581 0.011087253 -0.002124286 -0.008460435 -0.007198629 0.003011554 0.004730268 0.005296744 -0.005610096 -0.009533941 -0.000229202 -0.000003934 -0.000602493 0.001710036 -0.003963324 0.000023197 -0.004666669 0.000917583 -0.004647049 -0.000015708 0.002180911 -0.004930070 -0.001378293 -0.003196738 0.003149756 -0.001434649 0.000978854 -0.004841387 0.006687363 0.004131504 0.000393156 -0.010213662 0.006037934 -0.011472824 0.017934164 0.000352818 0.006212937 -0.006133401 0.002392646 -0.003989746 0.000168391 -0.004775264 -0.000088323 0.001959688 0.004267378 0.002578017 -0.002714766 -0.004134572 -0.002157481 -0.000290929 0.005083659 0.000735155 0.006749548 -0.002553068 0.003104568 -0.001740079 0.001622202 0.001360437 0.000544831 -0.001385633 -0.000473865 0.000342035 -0.000889853 -0.002158036 0.000156627 0.001240587 0.000329398 -0.001285228 -0.000090815 0.001673715 0.001297640 0.000473053 -0.002033944 -0.002263858 -0.000185172 0.000171941 0.000500687 0.000432626 0.002251405 0.002131355 0.000550503 -0.000049967 -0.000881579 -0.000116393 -0.000175633 -0.001454833 -0.000587445 0.000737710 -0.000751653 -0.001062863 0.000283637 0.000380634 -0.000060450 0.000189267 0.001433032 -0.000490396 0.000537869 0.001458535 -0.001092130 0.000242521 -0.001069421 -0.000170513 -0.000645133 -0.000774907 0.000956921 -0.000221859 0.017934164 0.005277402 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96706034626 -2044.96763118910 -0.000570842838 -2044.96763192093 -0.000000731830 -2044.96763645966 -0.000004538725 -2044.96763663042 -0.000000170759 -2044.96763668935 -0.000000058934 -2044.96763669246 -0.000000003107 -2044.96763669294 -0.000000000487 -2044.96763669270 0.000000000242 -2044.96763669265 0.000000000051 -2044.96763669286 -0.000000000211 -2044.96763669 11 2.038162527905e+03 -1.015182628556e+04 3.396817831517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT2380118.500S Wed Jul 7 12:38:54 2021 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 Cl Cl O O O N N N 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 0.381691 0.308135 0.134087 -0.027667 -0.020392 0.254466 -0.192940 -0.256146 -0.628194 0.232936 -0.930789 -0.192066 0.919286 -0.719804 0.038165 -0.305032 0.243188 -0.514155 -0.930611 0.010246 -0.045084 -0.548538 -0.229241 0.108189 -0.651881 -0.490316 0.864228 0.195075 0.231743 0.231253 0.204299 0.189109 0.172240 0.165022 0.168368 0.168700 0.175296 0.187724 0.191377 0.170372 0.171336 0.191615 0.188491 0.186220 -0.00000 -101.56063 -101.55996 -19.17834 -19.14813 -19.14226 -14.40667 -14.34671 -14.31555 -10.30331 -10.25539 -10.25253 -10.24867 -10.24350 -10.24208 -10.22834 -10.22433 -10.22205 -10.22051 -10.20151 -10.19438 -10.19409 -10.19095 -10.19068 -10.19064 -10.18962 -10.18523 -10.15965 -9.47557 -9.47452 -7.24010 -7.23897 -7.23052 -7.22992 -7.22944 -7.22911 -1.10871 -1.09379 -1.08703 -1.00959 -0.91480 -0.90556 -0.89951 -0.85525 -0.85350 -0.84231 -0.81479 -0.77559 -0.77063 -0.75111 -0.74475 -0.73247 -0.69448 -0.66026 -0.63715 -0.63580 -0.63539 -0.61832 -0.60933 -0.59814 -0.58753 -0.55636 -0.54765 -0.54160 -0.51921 -0.50711 -0.50287 -0.49572 -0.49333 -0.47373 -0.46486 -0.46228 -0.46030 -0.44624 -0.44354 -0.43861 -0.43685 -0.43278 -0.42544 -0.42192 -0.42026 -0.41301 -0.40529 -0.40168 -0.39258 -0.38910 -0.38265 -0.37414 -0.36864 -0.36475 -0.35984 -0.34497 -0.34428 -0.33856 -0.32723 -0.32380 -0.32031 -0.30655 -0.29748 -0.29334 -0.28396 -0.27653 -0.26969 -0.26496 -0.25968 -0.23859 -0.03909 -0.03331 -0.02475 -0.02009 -0.01025 0.00146 0.00208 0.00698 0.01289 0.01877 0.02043 0.02583 0.02699 0.02947 0.03597 0.03845 0.04081 0.04539 0.04715 0.04861 0.05116 0.05585 0.05687 0.06211 0.06496 0.06925 0.07056 0.07289 0.07801 0.07982 0.08152 0.08692 0.09045 0.09348 0.09480 0.09885 0.10228 0.10385 0.10549 0.10953 0.11239 0.11352 0.11683 0.12161 0.12385 0.12629 0.12927 0.13011 0.13212 0.13325 0.13509 0.13992 0.14266 0.14406 0.14619 0.15055 0.15247 0.15446 0.15944 0.16038 0.16165 0.16343 0.16800 0.16961 0.17727 0.18025 0.18348 0.18419 0.18528 0.18916 0.19297 0.19447 0.19511 0.19631 0.19767 0.20183 0.20508 0.20671 0.20932 0.21091 0.21274 0.21396 0.21628 0.22037 0.22087 0.22213 0.22764 0.22902 0.23043 0.23266 0.23504 0.23671 0.23764 0.24102 0.24140 0.24423 0.24788 0.25058 0.25322 0.25661 0.25745 0.26052 0.26288 0.26578 0.26629 0.26918 0.27370 0.27769 0.27939 0.28226 0.28762 0.28816 0.28931 0.29126 0.29533 0.29887 0.30238 0.30421 0.30823 0.31103 0.31409 0.31832 0.32121 0.32476 0.32709 0.33006 0.33216 0.33330 0.33724 0.33827 0.34308 0.34686 0.35332 0.35961 0.36248 0.36847 0.37230 0.37450 0.37804 0.38209 0.38602 0.38951 0.40278 0.40676 0.41459 0.41968 0.42239 0.42632 0.43347 0.43558 0.44293 0.45015 0.45142 0.45501 0.46254 0.46332 0.46440 0.46955 0.47453 0.47538 0.49398 0.49816 0.50064 0.50524 0.51309 0.51502 0.52506 0.52901 0.53214 0.54127 0.54882 0.55821 0.56189 0.57046 0.57276 0.58046 0.58364 0.58951 0.59597 0.59993 0.60412 0.60804 0.61031 0.61251 0.61730 0.62074 0.62512 0.62939 0.63670 0.64341 0.64564 0.64727 0.66001 0.66011 0.66804 0.67139 0.67832 0.67983 0.68068 0.68740 0.69489 0.70035 0.70194 0.70566 0.70983 0.71442 0.71801 0.72071 0.72286 0.72950 0.73210 0.73644 0.74518 0.74888 0.75330 0.75413 0.76034 0.76280 0.76552 0.77618 0.77762 0.78200 0.79121 0.80611 0.80916 0.81195 0.82636 0.83212 0.84190 0.84340 0.84571 0.84995 0.85528 0.85733 0.86181 0.86601 0.87299 0.87623 0.88019 0.88780 0.89001 0.89563 0.90347 0.90900 0.91117 0.91476 0.92351 0.93422 0.93698 0.94385 0.94786 0.94965 0.95362 0.95712 0.96565 0.97304 0.98011 0.98624 0.98728 0.99403 0.99914 1.00232 1.01463 1.01710 1.02381 1.02923 1.03921 1.04190 1.05616 1.05779 1.07189 1.07429 1.08560 1.09115 1.10603 1.10802 1.11863 1.12207 1.12729 1.12741 1.13754 1.15055 1.15292 1.17515 1.18803 1.19249 1.20340 1.20503 1.21571 1.23350 1.24473 1.26837 1.27650 1.28942 1.29249 1.29655 1.29833 1.31304 1.31859 1.32602 1.32976 1.34148 1.34820 1.35298 1.36188 1.37164 1.38832 1.39842 1.42180 1.42394 1.44348 1.45624 1.45881 1.47018 1.47463 1.48699 1.49201 1.50232 1.51261 1.52496 1.52843 1.54085 1.54861 1.55355 1.55599 1.56403 1.57412 1.57676 1.59058 1.59130 1.60115 1.60412 1.60757 1.61580 1.61826 1.62249 1.63853 1.64545 1.64843 1.66358 1.66759 1.67428 1.67602 1.68201 1.68520 1.71220 1.71558 1.71964 1.72222 1.73180 1.73563 1.74432 1.74557 1.75130 1.75828 1.75961 1.77494 1.77585 1.77925 1.79154 1.80282 1.81980 1.83197 1.84504 1.86022 1.86379 1.86549 1.88082 1.89874 1.90266 1.90764 1.90986 1.91700 1.92116 1.92935 1.93670 1.93852 1.94644 1.95386 1.96236 1.96800 1.97168 1.98313 1.99410 1.99726 2.01188 2.02427 2.03427 2.04036 2.05287 2.05664 2.06616 2.07802 2.08432 2.09723 2.09953 2.10131 2.10837 2.12451 2.14221 2.15541 2.17977 2.19158 2.19761 2.21476 2.22764 2.24345 2.25228 2.26609 2.26971 2.28439 2.28816 2.29807 2.31458 2.32136 2.32649 2.32848 2.33374 2.35773 2.36921 2.37818 2.38793 2.40075 2.40791 2.40990 2.43608 2.44108 2.44787 2.46847 2.47895 2.49788 2.51936 2.52979 2.53097 2.53501 2.54482 2.55464 2.57587 2.58712 2.59332 2.59881 2.61318 2.62814 2.63144 2.64319 2.64622 2.65224 2.65552 2.66627 2.67696 2.68271 2.68876 2.69459 2.70122 2.71244 2.71746 2.72155 2.72758 2.74523 2.75784 2.76223 2.77348 2.78148 2.79131 2.79771 2.80702 2.81465 2.81845 2.82390 2.82691 2.83462 2.84550 2.85221 2.86316 2.87416 2.88534 2.88684 2.89711 2.90239 2.91241 2.92685 2.93200 2.93430 2.93648 2.94790 2.97756 2.97976 3.00840 3.01042 3.01844 3.04380 3.06985 3.08215 3.08447 3.10266 3.11883 3.12562 3.13322 3.14923 3.15719 3.16040 3.17904 3.19024 3.20067 3.22022 3.22277 3.23118 3.25883 3.29366 3.30550 3.32538 3.35024 3.38757 3.42750 3.43620 3.45270 3.46046 3.50025 3.52630 3.53623 3.56782 3.57220 3.61427 3.63812 3.67227 3.68487 3.68679 3.74400 3.78358 3.80235 3.80377 3.82306 3.83900 3.84810 3.87433 3.89395 3.95284 3.98201 3.99304 4.01362 4.06262 4.10329 4.11153 4.11916 4.13824 4.14421 4.15131 4.17682 4.20162 4.21781 4.27232 4.33495 4.36092 4.46055 4.64251 4.80980 4.83070 4.84709 5.09518 5.13880 5.22860 5.26028 5.42356 5.43548 5.44551 5.51113 5.55588 5.76817 5.86163 9.77352 9.83267 23.52697 23.55409 23.74935 23.83936 23.88710 23.89634 23.89964 23.90973 23.94184 23.95613 23.95804 23.96559 23.98051 24.03656 24.04301 24.08492 24.09187 24.16914 24.17281 25.82769 25.94411 26.12194 26.38456 26.59154 26.74870 35.48670 35.54160 35.67654 49.96836 49.97435 50.00809 215.76491 215.83650 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 Cl Cl O O O N N N 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 0.410073 0.312330 0.089421 -0.052825 -0.037029 0.253142 -0.205922 -0.262495 -0.556591 0.201137 -0.907825 -0.202497 0.992703 -0.700803 0.112349 -0.294019 0.112126 -0.447794 -1.094194 -0.008771 -0.046581 -0.435632 -0.242230 0.100010 -0.643044 -0.540130 0.852974 0.201590 0.228174 0.232365 0.207536 0.193620 0.174363 0.165702 0.169366 0.173327 0.178332 0.193935 0.198684 0.178891 0.175666 0.187224 0.192231 0.191111 -0.00000 -1.46262223e+00 -8.61764962e-01 1.32046319e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7176 -2.1904 3.3563 5.4665 -213.1422 -179.4558 -157.8109 -1.5017 11.7054 3.6987 -29.6725 4.0138 25.6587 -1.5017 11.7054 3.6987 -11.3788 2.0236 33.9296 -32.1479 126.2543 108.3042 8.5447 -9.3698 3.3894 -24.6300 -21825.1950 -2131.9688 -1521.8940 346.4366 45.3439 118.1900 -19.8936 137.2657 -8.5234 -4035.4000 -3313.2833 -598.7096 77.0141 43.7602 -10.3442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2044.9676367 3.175E-9 1.146E-4 -15.7081121,8.6902354,7.0178766,-11.3552766,-13.1406511,5.1883503 C01 [X(C19H17Cl2N3O3)] -1.1544893 -0.3977662 -1.7704412 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0.000146999 -0.000004766 0.000011564 0.000045117 0.000170969 0.000084966 -0.000266512 0.000004740 0.000083367 -0.000002030 -0.000021684 -0.000001292 0.000040187 -0.000007131 0.000040800 -0.000036732 -0.000045036 0.000000676 0.000013053 0.000065810 0.000072525 0.000011616 -0.000035898 -0.000001616 -0.000039845 -0.000054383 -0.000025060 0.000007046 0.000016465 0.000062660 0.000042072 -0.000006896 0.000033932 -0.000055449 0.000038382 0.000048542 0.000055674 -0.000048073 0.000041277 -0.000035058 -0.000003747 0.000042418 -0.000002783 -0.000003555 -0.000061272 0.000076967 -0.000031391 0.000045263 -0.000077797 -0.000037866 0.000002333 -0.000038250 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6583,-.9281,2.8115;-7.6458,-.1271,-2.2689;3.3783,-.3914,.3216;2.5475,1.0039,-1.2792;-2.8109,-1.8155,.6879;3.8473,2.3758,.8711;4.828,2.0067,1.7429;5.6749,3.3157,.104;2.3577,.5699,.0617;4.2799,-.4444,-.8167;2.5057,1.8248,.9479;3.3757,.0324,-1.9399;.9796,-.0708,.255;4.8263,-1.8457,-.9647;.5828,-.7452,1.4187;.0348,.0233,-.771;-.6829,-1.3029,1.5524;-1.2374,-.5281,-.6691;-1.5898,-1.191,.5027;4.3755,3.1414,-.0999;5.8977,2.5963,1.2402;-3.9166,-1.3784,-.042;-4.5995,-2.3157,-.807;-4.3616,-.0627,.057;-5.7527,-1.9352,-1.4912;-5.5081,.3244,-.6307;-6.1893,-.6181,-1.3967;5.0885,.2757,-.6512;2.293,1.5974,1.9889;1.7972,2.5744,.5965;3.9051,.5339,-2.7484;2.7618,-.7851,-2.334;5.4894,-1.8903,-1.8331;4.0131,-2.5625,-1.1045;5.4025,-2.1287,-.081;.3129,.5363,-1.6815;-.9726,-1.8198,2.4576;-1.9364,-.4436,-1.4903;3.7884,3.5483,-.9067;6.8651,2.5142,1.7108;-4.232,-3.3327,-.865;-3.8161,.652,.6607;-6.2948,-2.6558,-2.0897;-5.8662,1.3437,-.5639; Gaussian 16 GINC-CIBELES2-308 PAULAPLA Optimization difenoconazole_RR CONF101 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6583,-.9281,2.8115;-7.6458,-.1271,-2.2689;3.3783,-.3914,.3216;2.5475,1.0039,-1.2792;-2.8109,-1.8155,.6879;3.8473,2.3758,.8711;4.828,2.0067,1.7429;5.6749,3.3157,.104;2.3577,.5699,.0617;4.2799,-.4444,-.8167;2.5057,1.8248,.9479;3.3757,.0324,-1.9399;.9796,-.0708,.255;4.8263,-1.8457,-.9647;.5828,-.7452,1.4187;.0348,.0233,-.771;-.6829,-1.3029,1.5524;-1.2374,-.5281,-.6691;-1.5898,-1.191,.5027;4.3755,3.1414,-.0999;5.8977,2.5963,1.2402;-3.9166,-1.3784,-.042;-4.5995,-2.3157,-.807;-4.3616,-.0627,.057;-5.7527,-1.9352,-1.4912;-5.5081,.3244,-.6307;-6.1893,-.6181,-1.3967;5.0885,.2757,-.6512;2.293,1.5974,1.9889;1.7972,2.5744,.5965;3.9051,.5339,-2.7484;2.7618,-.7851,-2.334;5.4894,-1.8903,-1.8331;4.0131,-2.5625,-1.1045;5.4025,-2.1287,-.081;.3129,.5363,-1.6815;-.9726,-1.8198,2.4576;-1.9365,-.4435,-1.4903;3.7884,3.5483,-.9067;6.8651,2.5142,1.7108;-4.232,-3.3327,-.865;-3.8161,.652,.6607;-6.2948,-2.6558,-2.0897;-5.8662,1.3437,-.5639; Optimization difenoconazole_RR CONF101 water 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF101/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7692 1.7672 1.4259 1.453 1.422 1.4374 1.384 1.3951 1.3631 1.4524 1.3446 1.3209 1.3268 1.3631 1.5433 1.5321 1.5188 1.5113 1.0953 1.0865 1.0897 1.0888 1.0956 1.4023 1.3979 1.0935 1.093 1.0923 1.3896 1.3904 1.0814 1.3917 1.0819 1.3917 1.0818 1.0776 1.0789 1.3893 1.3925 1.3938 1.0829 1.3918 1.083 1.3908 1.0823 1.3925 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.021 107.7009 119.2018 121.8727 109.4766 128.1032 102.616 102.6432 106.3859 112.0162 109.8094 106.2929 111.5092 110.7173 101.4469 109.5687 108.4013 115.7159 110.1712 110.9466 111.5076 108.1096 108.8174 111.179 108.1734 109.0017 102.4324 108.0694 110.2939 113.8465 111.426 110.4266 124.0833 119.1517 116.76 109.568 110.5877 110.5909 108.8314 108.1823 109.0257 122.0737 115.88 122.0447 122.5412 118.4343 119.021 119.2587 121.0722 119.6691 118.8385 120.308 120.8532 115.9628 123.4362 120.5545 110.3979 122.7971 126.8003 114.8578 121.7503 123.3885 117.7936 120.805 121.3012 119.5252 119.7545 120.7203 119.4011 120.1469 120.4514 119.0069 120.2747 120.7178 119.1104 120.2609 120.6276 119.229 119.1182 121.6528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 5.8744 -109.8681 126.6801 -25.3623 -148.1707 90.6234 17.8448 137.385 -101.8622 -33.1208 -153.6115 85.5875 157.0495 -25.4242 124.4665 -59.1277 172.8412 0.6855 -91.6322 30.877 149.129 78.9567 -158.5342 -40.2821 -0.9915 179.7483 -172.5215 8.2183 -0.1772 179.1783 0.8167 -179.9599 -0.3913 -179.735 51.8181 -68.9111 171.4387 -63.9808 175.2899 55.6398 174.7576 54.0284 -65.6218 53.5512 -127.2886 171.2128 -9.627 -70.6589 108.5013 34.9018 151.3065 -83.0056 153.3798 -90.2155 35.4724 -79.7754 36.6292 162.3171 178.8898 58.9256 -61.9463 65.0001 -54.9641 -175.836 -61.4537 178.5821 57.7102 -0.0051 179.5265 -179.1837 0.3479 -179.8018 0.8942 -0.5808 -179.8848 179.5059 -0.4242 -0.053 -179.9831 0.5086 -179.2992 179.8087 0.0009 177.5683 -0.0346 -2.5006 179.8965 -177.6021 -0.1848 2.2046 179.6219 176.4439 -3.5054 0.057 -179.8923 -176.7203 3.5685 -0.4417 179.8471 0.3488 -179.9275 -179.7024 0.0214 0.4103 -179.9719 -179.8794 -0.2616 179.6694 -0.3788 -0.0531 179.8987 179.9482 -0.0037 0.3318 -179.6201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00118 0.00265 0.00304 0.00396 0.00528 0.00678 0.00729 0.01013 0.01050 0.01259 0.01682 0.01698 0.01752 0.01773 0.01838 0.02037 0.02136 0.02336 0.02429 0.02481 0.02530 0.02636 0.02726 0.02741 0.02919 0.02999 0.03077 0.03492 0.03696 0.03816 0.04177 0.04210 0.04416 0.04459 0.04715 0.05092 0.05210 0.05823 0.05946 0.07093 0.07295 0.08348 0.08951 0.09237 0.09778 0.10328 0.10800 0.11099 0.11114 0.11223 0.11373 0.11585 0.11613 0.11807 0.11955 0.12088 0.12321 0.12398 0.14738 0.14825 0.15324 0.15532 0.15790 0.17476 0.17508 0.17546 0.18159 0.19254 0.19455 0.19650 0.20397 0.20929 0.21344 0.21905 0.22075 0.22498 0.23391 0.24097 0.24518 0.25054 0.25078 0.25402 0.27800 0.28586 0.29368 0.29620 0.30267 0.30506 0.31881 0.32845 0.33279 0.33510 0.33565 0.34147 0.34342 0.34486 0.34564 0.34962 0.35243 0.35889 0.35964 0.36047 0.36208 0.36290 0.36369 0.36472 0.36590 0.37113 0.37517 0.37782 0.38273 0.39959 0.40661 0.41302 0.41969 0.42777 0.44508 0.46307 0.46595 0.46755 0.48402 0.48753 0.50562 0.51054 0.51810 0.54944 Angle between quadratic step and forces= 71.65 degrees. 1 2 3 0.04280296 0.00088868 0.00000042 0.00036274 0.00001006 0.00001006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34340 3.33957 2.69460 2.74587 2.68726 2.71633 2.61529 2.63636 2.57582 2.74471 2.54085 2.49607 2.50727 2.57590 2.91647 2.89522 2.87004 2.85592 2.06985 2.05327 2.05921 2.05749 2.07045 2.64993 2.64166 2.06639 2.06552 2.06418 2.62588 2.62742 2.04360 2.62994 2.04449 2.62990 2.04423 2.03634 2.03878 2.62532 2.63137 2.63395 2.04638 2.63017 2.04654 2.62818 2.04530 2.63151 2.04542 1.90277 1.87974 2.08046 2.12708 1.91073 2.23582 1.79099 1.79146 1.85678 1.95505 1.91654 1.85516 1.94620 1.93238 1.77058 1.91233 1.89196 2.01962 1.92285 1.93638 1.94617 1.88687 1.89922 1.94044 1.88798 1.90244 1.78778 1.88617 1.92499 1.98700 1.94475 1.92731 2.16566 2.07959 2.03785 1.91232 1.93012 1.93018 1.89947 1.88814 1.90286 2.13059 2.02249 2.13008 2.13875 2.06707 2.07731 2.08146 2.11311 2.08862 2.07412 2.09977 2.10929 2.02393 2.15437 2.10407 1.92681 2.14321 2.21308 2.00465 2.12494 2.15354 2.05589 2.10844 2.11711 2.08611 2.09011 2.10697 2.08394 2.09696 2.10227 2.07706 2.09919 2.10692 2.07887 2.09895 2.10535 2.08094 2.07901 2.12324 0.10253 -1.91756 2.21099 -0.44265 -2.58607 1.58168 0.31145 2.39782 -1.77783 -0.57807 -2.68103 1.49378 2.74103 -0.44374 2.17235 -1.03197 3.01665 0.01197 -1.59928 0.53890 2.60279 1.37805 -2.76694 -0.70306 -0.01730 3.13720 -3.01107 0.14344 -0.00309 3.12725 0.01425 -3.14089 -0.00683 -3.13697 0.90440 -1.20273 2.99217 -1.11668 3.05939 0.97110 3.05010 0.94297 -1.14532 0.93464 -2.22161 2.98823 -0.16802 -1.23323 1.89371 0.60915 2.64080 -1.44872 2.67698 -1.57456 0.61911 -1.39234 0.63930 2.83297 3.12222 1.02845 -1.08117 1.13447 -0.95930 -3.06892 -1.07257 3.11685 1.00723 -0.00009 3.13333 -3.12735 0.00607 -3.13813 0.01561 -0.01014 -3.13958 3.13297 -0.00740 -0.00092 -3.14130 0.00888 -3.12936 3.13825 0.00002 3.09915 -0.00060 -0.04364 3.13979 -3.09974 -0.00323 0.03848 3.13499 3.07953 -0.06118 0.00099 -3.13971 -3.08435 0.06228 -0.00771 3.13892 0.00609 -3.14033 -3.13640 0.00037 0.00716 -3.14110 -3.13949 -0.00457 3.13582 -0.00661 -0.00093 3.13983 3.14069 -0.00006 0.00579 -3.13496 -0.00001 -0.00006 -0.00030 -0.00001 -0.00027 0.00010 -0.00019 -0.00003 0.00010 -0.00008 -0.00006 -0.00008 -0.00006 0.00001 -0.00011 0.00009 0.00002 -0.00005 0.00001 -0.00030 0.00005 -0.00004 -0.00002 -0.00002 0.00003 -0.00004 -0.00010 -0.00005 -0.00020 -0.00006 -0.00003 -0.00004 0.00000 -0.00011 0.00005 -0.00005 -0.00006 0.00002 0.00002 0.00006 -0.00004 -0.00011 -0.00000 -0.00018 0.00003 -0.00010 0.00001 0.00009 -0.00001 0.00001 0.00000 -0.00013 0.00012 0.00002 -0.00010 0.00006 -0.00030 0.00003 0.00005 -0.00018 0.00033 -0.00012 0.00004 0.00001 0.00016 0.00001 -0.00011 -0.00030 0.00003 0.00005 0.00006 0.00019 -0.00003 -0.00006 -0.00002 0.00003 -0.00002 0.00008 -0.00002 0.00023 -0.00007 -0.00016 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00000 0.00019 -0.00030 0.00011 0.00009 0.00001 -0.00010 0.00000 -0.00004 0.00004 -0.00004 -0.00002 0.00006 -0.00015 0.00015 0.00000 0.00015 -0.00005 -0.00011 0.00006 -0.00000 -0.00005 -0.00003 -0.00003 0.00006 -0.00008 0.00004 0.00004 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3.13754 0.00601 -3.14149 -3.13601 -0.00032 0.00777 -3.14068 -3.13778 -0.00305 3.13621 -0.00618 0.00054 3.14133 3.14003 -0.00076 0.00532 -3.13547 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000329 0.000089 0.161913 0.042887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.680920e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.9209853102 44 44 44 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 -0.0516892827 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.631021 0.000000 3.073489 11.327434 0.000000 4.610572 10.303434 2.280243 0.000000 5.027076 5.913441 6.361517 6.366359 0.000000 4.412829 12.174355 2.859904 2.862758 7.869717 0.000000 4.449962 13.275612 3.142056 3.916555 8.606687 1.363065 0.000000 6.439986 13.961503 4.366219 4.127779 9.933717 2.193572 2.261958 0.000000 3.208621 10.295020 1.425923 1.422039 5.726901 2.476911 3.315566 4.306326 0.000000 4.502298 12.017956 1.453050 2.304950 7.377221 3.314997 3.586079 4.114866 2.344175 0.000000 3.430701 10.826305 2.462730 2.373916 6.448643 1.452440 2.461361 3.602630 1.543328 3.377998 0.000000 5.142767 11.027487 2.300852 1.437419 6.970918 3.689911 4.423814 4.499344 2.308973 1.518761 3.508382 0.000000 2.780555 8.987191 2.421003 2.442768 4.195125 3.819582 4.619526 5.791120 1.532086 3.490063 2.530232 3.251113 0.000000 5.013820 12.657302 2.422059 3.662229 7.814069 4.706306 4.708745 5.338720 3.603136 1.511287 4.745074 2.565641 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10.637265 11.801448 6.331003 6.563874 4.415320 9.909012 12.985731 4.962797 2.486151 4.302018 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 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0.3872828 0.0617455 0.0597522 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= 712 RedAO= T EigKep= 1.26D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.92D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96763669279 -2044.96763669 1 2.038162528676e+03 -1.015182628597e+04 3.396817831156e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 13694 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.48D+02 8.35D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 5.88D+01 9.19D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.29D-01 4.49D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 1.89D-03 3.20D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 6.56D-06 2.26D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.60D-08 1.02D-05. 61 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.44D-11 3.10D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 2.85D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 851 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 390.72 Bohr**3. 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2.85221 2.86316 2.87416 2.88534 2.88684 2.89711 2.90239 2.91241 2.92685 2.93200 2.93430 2.93648 2.94790 2.97756 2.97976 3.00840 3.01042 3.01844 3.04380 3.06985 3.08215 3.08447 3.10266 3.11883 3.12562 3.13322 3.14923 3.15719 3.16040 3.17904 3.19024 3.20067 3.22022 3.22277 3.23118 3.25883 3.29366 3.30550 3.32538 3.35024 3.38757 3.42750 3.43620 3.45270 3.46046 3.50025 3.52630 3.53623 3.56782 3.57220 3.61427 3.63812 3.67227 3.68487 3.68679 3.74400 3.78358 3.80235 3.80377 3.82306 3.83900 3.84810 3.87433 3.89395 3.95284 3.98201 3.99304 4.01362 4.06262 4.10329 4.11153 4.11916 4.13824 4.14421 4.15131 4.17682 4.20162 4.21781 4.27232 4.33495 4.36092 4.46055 4.64251 4.80980 4.83070 4.84709 5.09518 5.13880 5.22860 5.26028 5.42356 5.43548 5.44551 5.51113 5.55588 5.76817 5.86163 9.77352 9.83267 23.52697 23.55409 23.74935 23.83936 23.88710 23.89634 23.89964 23.90973 23.94184 23.95613 23.95804 23.96559 23.98051 24.03656 24.04301 24.08492 24.09187 24.16914 24.17281 25.82769 25.94411 26.12194 26.38456 26.59154 26.74870 35.48670 35.54160 35.67654 49.96836 49.97435 50.00809 215.76491 215.83650 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 Cl Cl O O O N N N 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 0.410072 0.312330 0.089421 -0.052825 -0.037029 0.253142 -0.205922 -0.262495 -0.556591 0.201137 -0.907825 -0.202497 0.992703 -0.700803 0.112349 -0.294019 0.112126 -0.447794 -1.094194 -0.008771 -0.046581 -0.435632 -0.242230 0.100010 -0.643044 -0.540130 0.852974 0.201590 0.228174 0.232365 0.207536 0.193620 0.174363 0.165702 0.169366 0.173327 0.178332 0.193935 0.198684 0.178891 0.175666 0.187224 0.192231 0.191111 -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 Cl O O O N N N C C C C C C C C C C C C C C C C C C C 0.410072 0.312330 0.089421 -0.052825 -0.037029 0.253142 -0.205922 -0.262495 -0.556591 0.402727 -0.447286 0.198659 0.992703 -0.191372 0.112349 -0.120693 0.290458 -0.253859 -1.094194 0.189913 0.132309 -0.435632 -0.066563 0.287233 -0.450813 -0.349018 0.852974 -0.00000 -1.46262239e+00 -8.61765120e-01 1.32046328e+00 4.87396485e+02 3.17978614e+01 3.72984170e+02 -2.19066668e+01 -1.31463845e+01 3.11789758e+02 -4.6137 -0.0019 -0.0013 0.0013 0.9938 8.9254 11.7842 20.1122 30.9657 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2127 20.0961 30.7735 37.1615 40.3522 49.1667 71.5970 84.5428 99.4964 116.6065 140.1419 152.7130 174.2337 182.1594 187.0279 233.2618 243.1306 255.5089 278.8515 284.6626 319.6984 342.2693 350.0555 387.3061 398.4100 408.6686 426.3505 427.2256 455.2656 467.1432 485.7429 515.9539 529.2370 586.8958 605.2133 620.3144 641.8413 650.0712 668.8190 676.3831 689.4473 699.6698 718.3929 737.1849 745.1565 806.6963 818.2026 825.1454 837.1988 859.4029 861.4110 880.3697 887.9379 892.0903 907.8845 914.5983 915.8456 926.4437 963.4839 965.0945 977.5757 982.4018 987.6092 1017.8463 1025.6543 1031.3169 1050.1564 1068.7228 1088.4720 1090.7742 1126.1247 1128.0425 1137.9922 1159.9267 1161.4503 1175.4647 1188.2282 1204.7626 1207.5062 1232.6068 1237.9322 1251.8904 1258.0834 1283.3304 1286.5058 1309.0753 1317.2724 1322.9127 1327.7942 1344.1010 1366.8019 1385.6420 1397.7498 1401.5320 1420.4104 1422.9332 1429.8760 1455.9013 1470.2829 1480.5063 1482.0655 1496.4020 1500.6668 1513.1002 1537.0079 1599.1806 1618.6901 1623.3307 1637.1873 3025.9371 3033.3286 3037.3924 3103.7701 3106.3282 3108.6251 3134.0038 3172.3510 3195.0386 3198.0960 3202.1828 3208.4546 3209.4733 3211.1393 3214.5832 3260.2662 3279.2190 6.9246 7.1790 5.1046 6.1063 6.3755 4.5003 6.0021 4.9166 7.1035 3.6124 4.6590 5.6557 5.6131 7.6100 10.2640 2.2397 1.8610 4.6410 6.0153 5.2894 7.7961 5.6604 4.5017 4.2657 3.7837 3.8592 5.2621 2.9893 3.9215 3.7499 3.0020 3.3133 5.5030 3.9507 3.7758 5.1380 6.0799 4.9941 6.6369 3.4917 3.8738 6.8479 4.6701 3.4780 4.4232 6.2902 4.3755 1.2690 1.5323 1.8213 2.4570 1.6956 2.0532 1.9553 1.4258 6.7887 4.8289 2.3905 1.3718 1.5374 1.5824 1.3519 3.1759 4.7938 3.7289 6.3877 3.3619 2.5952 2.9358 2.5840 2.0890 1.3003 3.2384 1.5624 1.9655 2.0401 1.1936 2.2209 3.0879 2.0686 2.2769 1.3682 4.2741 1.9391 1.7898 7.7420 1.7925 3.1083 2.2221 1.6349 1.1852 1.8836 1.5985 1.2891 2.6770 1.7026 3.0844 1.2765 1.0725 1.0506 2.6281 1.1051 2.6502 2.3831 3.5106 7.6719 6.1386 7.3280 6.5624 1.0705 1.0373 1.0791 1.1023 1.0629 1.1037 1.1004 1.1050 1.0901 1.0901 1.0892 1.0959 1.0932 1.0963 1.0945 1.0954 1.0988 0.0005 0.0017 0.0028 0.0050 0.0061 0.0064 0.0181 0.0207 0.0414 0.0289 0.0539 0.0777 0.1004 0.1488 0.2115 0.0718 0.0648 0.1785 0.2756 0.2525 0.4695 0.3907 0.3250 0.3770 0.3539 0.3797 0.5636 0.3215 0.4789 0.4821 0.4173 0.5197 0.9081 0.8018 0.8148 1.1649 1.4757 1.2434 1.7492 0.9412 1.0849 1.9751 1.4200 1.1136 1.4471 2.4118 1.7259 0.5091 0.6328 0.7926 1.0742 0.7743 0.9538 0.9168 0.6924 3.3458 2.3864 1.2089 0.7503 0.8437 0.8910 0.7687 1.8251 2.9262 2.3111 4.0029 2.1844 1.7464 2.0493 1.8114 1.5609 0.9749 2.4709 1.2385 1.5621 1.6608 0.9929 1.8993 2.6528 1.8517 2.0558 1.2634 3.9858 1.8816 1.7453 7.8169 1.8325 3.2050 2.3082 1.7402 1.3045 2.1308 1.8400 1.4919 3.1822 2.0311 3.7154 1.5942 1.3661 1.3568 3.4011 1.4579 3.5164 3.2147 4.8863 11.5597 9.4764 11.3775 10.3636 5.7750 5.6235 5.8658 6.2565 6.0429 6.2841 6.3678 6.5523 6.5562 6.5687 6.5805 6.6470 6.6347 6.6601 6.6635 6.8598 6.9616 1.4203 0.4769 0.5628 2.6387 0.4913 3.5713 1.4031 0.8531 1.1798 0.8387 3.5641 1.0581 1.8468 2.2429 0.2773 5.2495 4.2245 2.3661 4.0856 1.6002 0.7615 2.2427 2.8111 3.7130 12.6103 15.1104 4.8624 0.0753 11.8365 15.2826 5.8494 52.2571 29.7460 13.1283 27.1472 13.8483 4.4884 8.0576 22.4542 60.9083 20.7455 5.3519 3.0349 8.2205 12.9177 16.5208 40.6418 2.6935 46.8177 130.5131 40.1382 40.0675 85.4115 20.2054 11.7064 25.0862 120.4459 17.3490 0.1818 21.7387 23.9124 0.3540 82.8156 23.5870 77.6307 200.3509 94.5477 52.2940 84.5195 64.8422 90.9546 25.3615 191.0602 9.7428 8.6342 145.2889 10.2067 77.2445 60.6993 53.5126 158.0212 7.7573 713.0857 95.3791 4.7414 26.3539 3.4014 20.2666 19.4868 9.1661 4.0111 27.4363 7.0554 14.3820 11.1444 8.0574 5.9803 31.7082 13.0346 8.1703 28.0822 2.3829 376.5732 194.1682 110.0507 79.5730 109.9568 54.8372 111.9190 28.2662 24.3222 86.5797 31.7294 11.9174 41.8138 31.8530 0.3185 3.2754 1.0316 0.4645 0.0498 1.3219 0.2193 2.5860 1.8254 5.2203 0.04 0.03 0.03 -0.00 0.02 0.21 -0.04 -0.03 0.04 -0.04 -0.05 -0.08 0.00 -0.01 -0.19 0.07 0.05 0.02 0.07 0.07 0.09 0.06 0.06 0.07 -0.00 -0.01 -0.04 -0.09 -0.07 0.05 0.06 0.04 -0.03 -0.10 -0.09 -0.04 -0.00 -0.02 -0.08 -0.15 -0.11 0.10 0.02 0.00 -0.06 -0.02 -0.03 -0.15 0.02 0.00 -0.09 -0.02 -0.03 -0.18 -0.00 -0.01 -0.15 0.06 0.05 0.01 0.06 0.07 0.12 -0.00 0.00 -0.09 0.09 -0.01 -0.00 -0.09 0.02 -0.09 0.09 -0.00 0.09 -0.09 0.02 -0.00 -0.00 0.01 0.09 -0.07 -0.05 0.08 0.09 0.07 -0.01 0.09 0.05 -0.09 -0.12 -0.11 -0.05 -0.14 -0.12 -0.07 -0.19 -0.14 0.11 -0.17 -0.13 0.07 -0.14 -0.09 0.16 -0.04 -0.05 -0.17 0.03 0.02 -0.06 -0.03 -0.05 -0.23 0.06 0.03 -0.05 0.06 0.08 0.17 0.16 -0.02 -0.01 -0.16 0.03 -0.16 0.16 -0.01 0.16 -0.16 0.03 0.00 0.02 0.07 0.04 0.15 -0.15 0.03 -0.00 0.03 0.00 -0.06 0.05 0.03 -0.02 0.09 -0.07 -0.08 -0.06 0.01 -0.04 -0.11 0.02 -0.14 -0.16 0.00 -0.04 0.04 0.02 0.01 0.01 -0.01 -0.06 0.02 0.02 -0.02 0.04 0.02 -0.02 0.07 0.02 0.07 0.01 -0.03 -0.00 0.08 0.02 -0.04 0.08 -0.00 0.00 0.09 -0.00 -0.03 0.09 -0.03 -0.01 0.09 -0.03 -0.15 -0.09 0.00 -0.07 -0.17 0.01 0.01 0.05 -0.05 0.09 -0.09 0.06 -0.03 0.15 -0.14 0.13 -0.16 0.08 0.01 0.09 -0.12 0.09 -0.06 -0.01 -0.02 -0.02 -0.03 -0.03 0.03 0.02 -0.11 0.05 0.02 -0.04 0.03 0.01 0.01 0.07 0.03 0.07 0.00 -0.04 0.09 0.04 -0.00 0.08 -0.01 -0.05 -0.06 0.08 -0.01 0.02 0.10 -0.00 -0.05 0.09 -0.05 -0.19 -0.06 -0.00 -0.05 -0.22 0.01 0.12 -0.17 0.13 -0.09 0.27 -0.22 0.20 -0.28 0.17 -0.02 0.16 -0.19 -0.01 -0.09 -0.10 0.01 0.03 -0.07 -0.02 -0.02 -0.04 0.00 -0.03 0.01 0.02 0.02 0.12 0.03 -0.02 0.01 -0.01 0.02 -0.04 0.08 0.09 0.07 -0.01 -0.05 -0.02 -0.06 0.03 0.01 0.01 -0.08 -0.01 -0.06 0.03 0.01 -0.01 -0.05 -0.03 -0.13 0.08 -0.01 -0.00 -0.05 -0.03 -0.01 -0.04 -0.01 0.00 -0.03 0.01 -0.00 -0.02 0.03 0.01 -0.00 0.05 0.08 0.03 0.08 0.02 0.08 -0.01 0.01 0.03 0.08 0.08 -0.12 0.18 -0.05 0.17 -0.05 0.08 -0.12 0.13 -0.05 0.17 -0.10 0.01 0.03 -0.01 -0.04 0.03 0.07 -0.02 -0.11 -0.04 0.04 -0.11 0.02 -0.06 0.05 0.06 -0.09 0.04 -0.03 -0.16 0.12 0.03 -0.15 0.07 -0.07 -0.12 0.07 -0.02 -0.01 -0.04 -0.01 0.01 -0.02 0.02 -0.00 -0.00 0.05 0.12 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF101 water 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.9209853102 44 44 44 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 -0.0516892827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.631021 0.000000 3.073489 11.327434 0.000000 4.610572 10.303434 2.280243 0.000000 5.027076 5.913441 6.361517 6.366359 0.000000 4.412829 12.174355 2.859904 2.862758 7.869717 0.000000 4.449962 13.275612 3.142056 3.916555 8.606687 1.363065 0.000000 6.439986 13.961503 4.366219 4.127779 9.933717 2.193572 2.261958 0.000000 3.208621 10.295020 1.425923 1.422039 5.726901 2.476911 3.315566 4.306326 0.000000 4.502298 12.017956 1.453050 2.304950 7.377221 3.314997 3.586079 4.114866 2.344175 0.000000 3.430701 10.826305 2.462730 2.373916 6.448643 1.452440 2.461361 3.602630 1.543328 3.377998 0.000000 5.142767 11.027487 2.300852 1.437419 6.970918 3.689911 4.423814 4.499344 2.308973 1.518761 3.508382 0.000000 2.780555 8.987191 2.421003 2.442768 4.195125 3.819582 4.619526 5.791120 1.532086 3.490063 2.530232 3.251113 0.000000 5.013820 12.657302 2.422059 3.662229 7.814069 4.706306 4.708745 5.338720 3.603136 1.511287 4.745074 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0.3872828 0.0617455 0.0597522 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= 712 RedAO= T EigKep= 1.26D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.92D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96763669294 -2044.96763669297 -0.000000000029 -2044.96763669 2 2.038162528227e+03 -1.015182628567e+04 3.396817831305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT1936S Wed Jul 7 15:30:56 2021 -101.56063 -101.55996 -19.17834 -19.14813 -19.14226 -14.40667 -14.34671 -14.31555 -10.30331 -10.25539 -10.25253 -10.24867 -10.24350 -10.24208 -10.22834 -10.22433 -10.22205 -10.22051 -10.20151 -10.19438 -10.19409 -10.19095 -10.19068 -10.19064 -10.18962 -10.18523 -10.15965 -9.47557 -9.47452 -7.24010 -7.23897 -7.23052 -7.22992 -7.22944 -7.22911 -1.10871 -1.09379 -1.08703 -1.00959 -0.91480 -0.90556 -0.89951 -0.85525 -0.85350 -0.84231 -0.81479 -0.77559 -0.77063 -0.75111 -0.74475 -0.73247 -0.69448 -0.66026 -0.63715 -0.63580 -0.63539 -0.61832 -0.60933 -0.59814 -0.58753 -0.55636 -0.54765 -0.54160 -0.51921 -0.50711 -0.50287 -0.49572 -0.49333 -0.47373 -0.46486 -0.46228 -0.46030 -0.44624 -0.44354 -0.43861 -0.43685 -0.43278 -0.42544 -0.42192 -0.42026 -0.41301 -0.40529 -0.40168 -0.39258 -0.38910 -0.38265 -0.37414 -0.36864 -0.36475 -0.35984 -0.34497 -0.34428 -0.33856 -0.32723 -0.32380 -0.32031 -0.30655 -0.29748 -0.29334 -0.28396 -0.27653 -0.26969 -0.26496 -0.25968 -0.23859 -0.03909 -0.03331 -0.02475 -0.02009 -0.01025 0.00146 0.00208 0.00698 0.01289 0.01877 0.02043 0.02583 0.02699 0.02947 0.03597 0.03845 0.04081 0.04539 0.04715 0.04861 0.05116 0.05585 0.05687 0.06211 0.06496 0.06925 0.07056 0.07289 0.07801 0.07982 0.08152 0.08692 0.09045 0.09348 0.09480 0.09885 0.10228 0.10385 0.10549 0.10953 0.11239 0.11352 0.11683 0.12161 0.12385 0.12629 0.12927 0.13011 0.13212 0.13325 0.13509 0.13992 0.14266 0.14406 0.14619 0.15055 0.15247 0.15446 0.15944 0.16038 0.16165 0.16343 0.16800 0.16961 0.17727 0.18025 0.18348 0.18419 0.18528 0.18916 0.19297 0.19447 0.19511 0.19631 0.19767 0.20183 0.20508 0.20671 0.20932 0.21091 0.21274 0.21396 0.21628 0.22037 0.22087 0.22213 0.22764 0.22902 0.23043 0.23266 0.23504 0.23671 0.23764 0.24102 0.24140 0.24423 0.24788 0.25058 0.25322 0.25661 0.25745 0.26052 0.26288 0.26578 0.26629 0.26918 0.27370 0.27769 0.27939 0.28226 0.28762 0.28816 0.28931 0.29126 0.29533 0.29887 0.30238 0.30421 0.30823 0.31103 0.31409 0.31832 0.32121 0.32476 0.32709 0.33006 0.33216 0.33330 0.33724 0.33827 0.34308 0.34686 0.35332 0.35961 0.36248 0.36847 0.37230 0.37450 0.37804 0.38209 0.38602 0.38951 0.40278 0.40676 0.41459 0.41968 0.42239 0.42632 0.43347 0.43558 0.44293 0.45015 0.45142 0.45501 0.46254 0.46332 0.46440 0.46955 0.47453 0.47538 0.49398 0.49816 0.50064 0.50524 0.51309 0.51502 0.52506 0.52901 0.53214 0.54127 0.54882 0.55821 0.56189 0.57046 0.57276 0.58046 0.58364 0.58951 0.59597 0.59993 0.60412 0.60804 0.61031 0.61251 0.61730 0.62074 0.62512 0.62939 0.63670 0.64341 0.64564 0.64727 0.66001 0.66011 0.66804 0.67139 0.67832 0.67983 0.68068 0.68740 0.69489 0.70035 0.70194 0.70566 0.70983 0.71442 0.71801 0.72071 0.72286 0.72950 0.73210 0.73644 0.74518 0.74888 0.75330 0.75413 0.76034 0.76280 0.76552 0.77618 0.77762 0.78200 0.79121 0.80611 0.80916 0.81195 0.82636 0.83212 0.84190 0.84340 0.84571 0.84995 0.85528 0.85733 0.86181 0.86601 0.87299 0.87623 0.88019 0.88780 0.89001 0.89563 0.90347 0.90900 0.91117 0.91476 0.92351 0.93422 0.93698 0.94385 0.94786 0.94965 0.95362 0.95712 0.96565 0.97304 0.98011 0.98624 0.98728 0.99403 0.99914 1.00232 1.01463 1.01710 1.02381 1.02923 1.03921 1.04190 1.05616 1.05779 1.07189 1.07429 1.08560 1.09115 1.10603 1.10802 1.11863 1.12207 1.12729 1.12741 1.13754 1.15055 1.15292 1.17515 1.18803 1.19249 1.20340 1.20503 1.21571 1.23350 1.24473 1.26837 1.27650 1.28942 1.29249 1.29655 1.29833 1.31304 1.31859 1.32602 1.32976 1.34148 1.34820 1.35298 1.36188 1.37164 1.38832 1.39842 1.42180 1.42394 1.44348 1.45624 1.45881 1.47018 1.47463 1.48699 1.49201 1.50232 1.51261 1.52496 1.52843 1.54085 1.54861 1.55355 1.55599 1.56403 1.57412 1.57676 1.59058 1.59130 1.60115 1.60412 1.60757 1.61580 1.61826 1.62249 1.63853 1.64545 1.64843 1.66358 1.66759 1.67428 1.67602 1.68201 1.68520 1.71220 1.71558 1.71964 1.72222 1.73180 1.73563 1.74432 1.74557 1.75130 1.75828 1.75961 1.77494 1.77585 1.77925 1.79154 1.80282 1.81980 1.83197 1.84504 1.86022 1.86379 1.86549 1.88082 1.89874 1.90266 1.90764 1.90986 1.91700 1.92116 1.92935 1.93670 1.93852 1.94644 1.95386 1.96236 1.96800 1.97168 1.98313 1.99410 1.99726 2.01188 2.02427 2.03427 2.04036 2.05287 2.05664 2.06616 2.07802 2.08432 2.09723 2.09953 2.10131 2.10837 2.12451 2.14221 2.15541 2.17977 2.19158 2.19761 2.21476 2.22764 2.24345 2.25228 2.26609 2.26971 2.28439 2.28816 2.29807 2.31458 2.32136 2.32649 2.32848 2.33374 2.35773 2.36921 2.37818 2.38793 2.40075 2.40791 2.40990 2.43608 2.44108 2.44787 2.46847 2.47895 2.49788 2.51936 2.52979 2.53097 2.53501 2.54482 2.55464 2.57587 2.58712 2.59332 2.59881 2.61318 2.62814 2.63144 2.64319 2.64622 2.65224 2.65552 2.66627 2.67696 2.68271 2.68876 2.69459 2.70122 2.71244 2.71746 2.72155 2.72758 2.74523 2.75784 2.76223 2.77348 2.78148 2.79131 2.79771 2.80702 2.81465 2.81845 2.82390 2.82691 2.83462 2.84550 2.85221 2.86316 2.87416 2.88534 2.88684 2.89711 2.90239 2.91241 2.92685 2.93200 2.93430 2.93648 2.94790 2.97756 2.97976 3.00840 3.01042 3.01844 3.04380 3.06985 3.08215 3.08447 3.10266 3.11883 3.12562 3.13322 3.14923 3.15719 3.16040 3.17904 3.19024 3.20067 3.22022 3.22277 3.23118 3.25883 3.29366 3.30550 3.32538 3.35024 3.38757 3.42750 3.43620 3.45270 3.46046 3.50025 3.52630 3.53623 3.56782 3.57220 3.61427 3.63812 3.67227 3.68487 3.68679 3.74400 3.78358 3.80235 3.80377 3.82306 3.83900 3.84810 3.87433 3.89395 3.95284 3.98201 3.99304 4.01362 4.06262 4.10329 4.11153 4.11916 4.13824 4.14421 4.15131 4.17682 4.20162 4.21781 4.27232 4.33495 4.36092 4.46055 4.64251 4.80980 4.83070 4.84709 5.09518 5.13880 5.22860 5.26028 5.42356 5.43548 5.44551 5.51113 5.55588 5.76817 5.86163 9.77352 9.83267 23.52697 23.55409 23.74935 23.83936 23.88710 23.89634 23.89964 23.90973 23.94184 23.95613 23.95804 23.96559 23.98051 24.03656 24.04301 24.08492 24.09187 24.16914 24.17281 25.82769 25.94411 26.12194 26.38456 26.59154 26.74870 35.48670 35.54160 35.67654 49.96836 49.97435 50.00809 215.76491 215.83650 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 Cl Cl O O O N N N 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 0.410072 0.312330 0.089421 -0.052825 -0.037029 0.253142 -0.205922 -0.262495 -0.556591 0.201137 -0.907825 -0.202497 0.992703 -0.700803 0.112349 -0.294019 0.112126 -0.447794 -1.094194 -0.008771 -0.046581 -0.435632 -0.242230 0.100010 -0.643044 -0.540130 0.852974 0.201590 0.228174 0.232365 0.207536 0.193620 0.174363 0.165702 0.169366 0.173327 0.178332 0.193935 0.198684 0.178891 0.175666 0.187224 0.192231 0.191111 -0.00000 -3.7176 -2.1904 3.3563 5.4665 -213.1422 -179.4558 -157.8109 -1.5017 11.7054 3.6987 -29.6725 4.0138 25.6587 -1.5017 11.7054 3.6987 -11.3788 2.0236 33.9296 -32.1479 126.2543 108.3042 8.5447 -9.3698 3.3894 -24.6300 -21825.1950 -2131.9688 -1521.8940 346.4366 45.3439 118.1900 -19.8936 137.2657 -8.5234 -4035.4000 -3313.2833 -598.7096 77.0141 43.7602 -10.3442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-308 PAULAPLA 2021-07-07T00:00:00.000 0 Wavefunction difenoconazole_RR CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9676367 RMSD=1.602e-09 Dipole=-1.1544893,-0.3977662,-1.7704413 Quadrupole=-15.7081114,8.6902354,7.0178761,-11.3552765,-13.1406511,5.1883502 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6583298308 -0.9281269677 2.8115403857 0 -7.6457660078 -0.1271211914 -2.2688932019 0 3.3783147853 -0.391366854 0.3215854647 0 2.5474732528 1.0038697111 -1.279203446 0 -2.8109229716 -1.8154673077 0.6878887408 0 3.8473227561 2.3757918368 0.8710529292 0 4.827974124 2.0067452159 1.7428747666 0 5.6748913009 3.315690129 0.1040184993 0 2.3577372614 0.5699414336 0.0616547011 0 4.2799071452 -0.4444212012 -0.8166894792 0 2.5056589981 1.8247748185 0.9478675622 0 3.3756583804 0.032398008 -1.939904532 0 0.9795560413 -0.0707662978 0.2550413881 0 4.8263260946 -1.8456685533 -0.9647418032 0 0.5828026132 -0.7452282614 1.4186899022 0 0.0348440026 0.0233109068 -0.7710266995 0 -0.6829035874 -1.302884853 1.5523829352 0 -1.2374184587 -0.5281422434 -0.6691211632 0 -1.5898486642 -1.1909536934 0.5027358973 0 4.3754912091 3.1414420635 -0.0998554703 0 5.8977377182 2.5963196615 1.2401974096 0 -3.9165885321 -1.378379623 -0.0420177274 0 -4.5995085661 -2.3156753116 -0.8069595131 0 -4.3616376236 -0.0626815632 0.0570373774 0 -5.7526684676 -1.935159064 -1.4911981612 0 -5.508073323 0.3244415069 -0.6307114603 0 -6.1893151145 -0.6180963145 -1.3966694742 0 5.0884507734 0.275709149 -0.6512051167 0 2.2929986006 1.5974494775 1.9888666812 0 1.7971580059 2.5744360241 0.5965171492 0 3.9050625479 0.5338994546 -2.748399533 0 2.7618498666 -0.7851292483 -2.3339855729 0 5.4893979085 -1.8903495636 -1.8331044078 0 4.0131410386 -2.5625402963 -1.1045156296 0 5.4025403906 -2.1286787646 -0.0809755139 0 0.3128998913 0.536299148 -1.6815255542 0 -0.9725768399 -1.819775873 2.4575993335 0 -1.9364497992 -0.4435500454 -1.4903412204 0 3.7884215297 3.5482783744 -0.9067140471 0 6.8650868772 2.5142494488 1.7108038633 0 -4.2320060312 -3.3326543791 -0.8649885938 0 -3.8160831413 0.6520374223 0.6606946901 0 -6.2948392158 -2.6557523184 -2.0897198711 0 -5.8661554958 1.3436989384 -0.5639489785 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6583,-.9281,2.8115;-7.6458,-.1271,-2.2689;3.3783,-.3914,.3216;2.5475,1.0039,-1.2792;-2.8109,-1.8155,.6879;3.8473,2.3758,.8711;4.828,2.0067,1.7429;5.6749,3.3157,.104;2.3577,.5699,.0617;4.2799,-.4444,-.8167;2.5057,1.8248,.9479;3.3757,.0324,-1.9399;.9796,-.0708,.255;4.8263,-1.8457,-.9647;.5828,-.7452,1.4187;.0348,.0233,-.771;-.6829,-1.3029,1.5524;-1.2374,-.5281,-.6691;-1.5898,-1.191,.5027;4.3755,3.1414,-.0999;5.8977,2.5963,1.2402;-3.9166,-1.3784,-.042;-4.5995,-2.3157,-.807;-4.3616,-.0627,.057;-5.7527,-1.9352,-1.4912;-5.5081,.3244,-.6307;-6.1893,-.6181,-1.3967;5.0885,.2757,-.6512;2.293,1.5974,1.9889;1.7972,2.5744,.5965;3.9051,.5339,-2.7484;2.7618,-.7851,-2.334;5.4894,-1.8903,-1.8331;4.0131,-2.5625,-1.1045;5.4025,-2.1287,-.081;.3129,.5363,-1.6815;-.9726,-1.8198,2.4576;-1.9365,-.4435,-1.4903;3.7884,3.5483,-.9067;6.8651,2.5142,1.7108;-4.232,-3.3327,-.865;-3.8161,.652,.6607;-6.2948,-2.6558,-2.0897;-5.8662,1.3437,-.5639; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF1 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 difenoconazole_RR CONF101 water 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2671.9209853102 44 44 44 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 -0.0516892827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.631021 0.000000 3.073489 11.327434 0.000000 4.610572 10.303434 2.280243 0.000000 5.027076 5.913441 6.361517 6.366359 0.000000 4.412829 12.174355 2.859904 2.862758 7.869717 0.000000 4.449962 13.275612 3.142056 3.916555 8.606687 1.363065 0.000000 6.439986 13.961503 4.366219 4.127779 9.933717 2.193572 2.261958 0.000000 3.208621 10.295020 1.425923 1.422039 5.726901 2.476911 3.315566 4.306326 0.000000 4.502298 12.017956 1.453050 2.304950 7.377221 3.314997 3.586079 4.114866 2.344175 0.000000 3.430701 10.826305 2.462730 2.373916 6.448643 1.452440 2.461361 3.602630 1.543328 3.377998 0.000000 5.142767 11.027487 2.300852 1.437419 6.970918 3.689911 4.423814 4.499344 2.308973 1.518761 3.508382 0.000000 2.780555 8.987191 2.421003 2.442768 4.195125 3.819582 4.619526 5.791120 1.532086 3.490063 2.530232 3.251113 0.000000 5.013820 12.657302 2.422059 3.662229 7.814069 4.706306 4.708745 5.338720 3.603136 1.511287 4.745074 2.565641 4.408604 0.000000 1.769249 9.038234 3.023862 3.768010 3.632748 4.549480 5.069510 6.644455 2.592607 4.330818 3.244066 4.436767 1.402280 4.989911 0.000000 4.046693 7.826749 3.541829 2.744639 3.688893 4.771330 5.764357 6.589051 2.527449 4.270997 3.507819 3.539407 1.397908 5.146738 2.384485 0.000000 2.684641 8.029074 4.340417 4.875893 2.353414 5.875357 6.431152 7.990654 3.869786 5.565874 4.507175 5.518240 2.442332 6.081294 1.389556 2.769872 0.000000 4.545366 6.617175 4.722838 4.128519 2.444299 6.054714 7.002311 7.946875 3.829486 5.519934 4.707600 4.817632 2.445045 6.212267 2.778360 1.390373 2.417187 0.000000 3.993785 6.744465 5.035355 5.010987 1.383951 6.513076 7.276790 8.558345 4.344967 6.062362 5.105482 5.667393 2.813896 6.614336 2.399595 2.395107 1.391703 1.391681 0.000000 5.693908 12.645112 3.694958 3.049873 8.765617 1.344561 2.210867 1.326788 3.272619 3.658060 2.515474 3.748547 4.687922 5.081590 5.638854 5.386505 6.933202 6.730131 7.397165 0.000000 5.732663 14.253327 4.014674 4.484144 9.778020 2.095018 1.320862 1.363106 4.245795 4.011766 3.490979 4.800794 5.680879 5.073553 6.280632 6.711104 7.655462 8.019864 8.423256 2.100032 0.000000 6.278952 4.520109 7.370347 6.999274 1.395101 8.672129 9.545276 10.679518 6.570682 8.285827 7.244676 7.666103 5.076448 8.803882 4.772742 4.255586 3.606180 2.879950 2.396999 9.444084 10.665988 0.000000 7.360664 4.025755 8.283854 7.894412 2.384076 9.806862 10.680000 11.751828 7.581856 9.074454 8.408695 8.390489 6.106834 9.438864 5.854585 5.191278 4.683165 3.810239 3.469633 10.527618 11.769058 1.389258 0.000000 6.676548 4.024873 7.751444 7.117505 2.423829 8.602081 9.569406 10.589972 6.749091 8.693988 7.177453 7.991406 5.344869 9.414975 5.173728 4.474610 4.160198 3.241096 3.025634 9.307440 10.664189 1.392459 2.424676 0.000000 8.628474 2.730866 9.436331 8.807678 3.662869 10.785377 11.745120 12.676958 8.629343 10.165128 9.396069 9.348742 7.200567 10.592464 7.072593 6.152199 5.946904 4.800311 4.675327 11.414348 12.795577 2.404437 1.393827 2.799674 0.000000 8.048314 2.730802 8.965888 8.110117 3.686806 9.694677 10.737688 11.599401 7.900039 9.819893 8.304385 8.984429 6.559732 10.565073 6.514830 5.552864 5.540429 4.355097 4.351277 10.290877 11.779400 2.403952 2.797637 1.391825 2.430238 0.000000 8.910145 1.767224 9.723340 8.886847 4.146398 10.716344 11.752753 12.589128 8.751585 10.486713 9.330973 9.602446 7.377021 11.092243 7.335120 6.288322 6.283822 5.005866 5.009092 11.288533 12.782112 2.752889 2.399378 2.400449 1.390773 1.392537 0.000000 5.020514 12.842876 2.077469 2.716830 8.280477 2.875416 2.965797 3.186810 2.837523 1.095315 3.409905 2.157221 4.221889 2.160384 5.062375 5.061324 6.376229 6.376764 6.934145 3.004118 3.101223 9.175939 10.029760 9.482631 11.096098 10.596656 11.337663 0.000000 2.730958 10.949050 2.813028 3.331273 6.276190 2.066700 2.579561 4.235824 2.184974 3.998523 1.086545 4.365407 2.741209 5.195827 2.956013 3.897972 4.178331 4.903762 5.006024 3.329181 3.814760 7.179068 8.404513 7.125460 9.451081 8.327032 9.397880 4.065898 0.000000 4.146510 10.231217 3.372185 2.558902 6.365062 2.077981 3.289720 3.978546 2.149029 4.156284 1.089685 3.922634 2.789655 5.581282 3.629159 3.388830 4.700851 4.520673 5.065449 2.730244 4.150850 6.977061 8.173144 6.721324 9.038522 7.741768 8.828862 4.203994 1.771722 0.000000 6.172379 11.579660 3.249367 2.054862 7.901396 4.061568 4.815868 4.359695 3.208102 2.197527 4.157773 1.088778 4.236138 3.113279 5.480713 4.375991 6.551331 5.647694 6.613550 3.746381 4.912559 8.494677 9.176982 8.750127 10.047317 9.650679 10.249426 2.421837 5.115817 4.449216 0.000000 5.264470 10.428599 2.754476 2.087831 6.422548 4.630545 5.355765 5.589847 2.781837 2.173193 4.200928 1.095633 3.223344 2.694742 4.339633 3.245455 5.219028 4.339581 5.210467 4.797201 5.834619 7.085662 7.672286 7.548708 8.633069 8.516098 9.001656 3.061078 4.958181 4.561267 1.794021 0.000000 6.097186 13.260144 3.368428 4.163920 8.675041 5.311200 5.330334 5.557851 4.410266 2.141653 5.517124 2.859416 5.292439 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6.631030 4.923673 5.747206 5.023214 6.552515 5.918853 6.610036 4.892377 4.303325 3.398015 3.747247 2.858187 5.719067 4.860816 5.963917 0.000000 2.800354 8.350824 5.053035 5.858961 2.551747 6.584174 6.985663 8.723599 4.747872 6.340438 5.259293 6.455675 3.423612 6.733525 2.157126 3.851739 1.081898 3.393352 2.144279 7.730206 8.257432 3.887174 4.904885 4.509524 6.201257 5.891185 6.596498 7.126835 4.749855 5.517622 7.512229 6.162445 7.757077 6.172337 6.868908 4.933142 0.000000 5.627028 5.770837 5.615383 4.716478 2.718740 6.853969 7.887653 8.637499 4.677168 6.252751 5.551801 5.352301 3.418833 6.926567 3.860065 2.149738 3.401177 1.081759 2.156641 7.390955 8.835788 2.625356 3.326221 2.901892 4.097368 3.753035 4.257476 7.111309 5.844553 5.234792 6.054865 4.785649 7.573238 6.327449 7.660728 2.460941 4.290604 0.000000 6.196847 12.087379 4.147012 2.855296 8.652391 2.130411 3.236868 2.152776 3.443122 4.023843 2.838207 3.687719 4.726191 5.493203 5.841035 5.151034 7.040859 6.475548 7.305659 1.077584 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8.302406 6.436008 7.672563 4.866740 9.141762 4.677297 4.156292 3.799163 3.132211 2.894423 8.595200 9.923425 2.150930 3.402217 1.082984 3.882601 2.153574 3.387952 9.008520 6.322873 5.933651 8.441088 7.369041 9.963671 8.645590 9.657405 4.748462 4.174237 3.059459 8.286946 10.893023 4.287012 0.000000 9.500523 2.872470 10.223099 9.603971 4.534188 11.702396 12.654827 13.555260 9.481592 10.878228 10.332029 10.038283 8.068264 11.207236 7.953678 6.998659 6.825612 5.667656 5.568070 12.305404 13.686911 3.388339 2.152968 3.881991 1.082327 3.410170 2.154877 11.842385 10.415160 10.002558 10.707275 9.251082 11.811856 10.355374 11.880301 7.349696 7.050067 4.924292 11.897968 14.640921 2.492678 4.964925 0.000000 8.554122 2.870045 9.447479 8.450812 4.569669 9.872999 10.960177 11.727348 8.283869 10.305525 8.520816 9.435247 7.038126 11.165208 7.062828 6.050463 6.192687 4.994002 5.084199 10.408583 11.967171 3.388648 3.880009 2.151070 3.409337 1.082389 2.155573 11.006889 8.552956 7.847788 10.045113 9.061314 11.875118 10.637265 11.801448 6.331003 6.563874 4.415320 9.909012 12.985731 4.962797 2.486151 4.302018 0.000000 C19H17Cl2N3O3 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 0 389.12759999999975 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7892,2.5854,-1.2378;-7.8449,-1.7438,-.0294;3.1852,.7111,.7583;2.4063,-1.423,.9553;-3.0352,1.6946,-.1408;4.2542,-1.0746,-1.2033;5.2656,-.1865,-1.4185;6.0915,-2.181,-.7429;2.3409,-.2586,.1416;3.8779,.0933,1.8763;2.8589,-.6742,-1.2516;2.9234,-1.0313,2.238;.9105,.2823,.0488;4.1164,1.1237,2.9558;.5715,1.5116,-.5346;-.1421,-.4857,.555;-.7429,1.957,-.6044;-1.4664,-.0654,.5042;-1.759,1.1624,-.0819;4.7672,-2.247,-.7909;6.3406,-.8984,-1.1314;-4.1334,.835,-.1045;-5.0909,1.0484,.8792;-4.2974,-.1536,-1.0714;-6.2392,.2587,.9029;-5.4384,-.9502,-1.0473;-6.3954,-.7333,-.0593;4.8252,-.318,1.5114;2.7658,.1407,-1.9642;2.2628,-1.5182,-1.5978;3.4113,-1.8965,2.6839;2.1118,-.6757,2.8824;4.62,.6543,3.8053;3.1691,1.5483,3.2979;4.7539,1.929,2.5841;.0889,-1.438,1.0126;-.9867,2.9083,-1.0584;-2.2518,-.6841,.9173;4.1545,-3.1014,-.5546;7.3338,-.4852,-1.2136;-4.9386,1.8254,1.6179;-3.5402,-.3021,-1.8312;-6.9935,.4152,1.6631;-5.5799,-1.7231,-1.7918; 0.3872828 0.0617455 0.0597522 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= 712 RedAO= T EigKep= 1.26D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.92D-07 NBFU= 709 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= 716 716 716 716 716 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96763669294 -2044.96763669273 0.000000000208 -2044.96763669 2 2.038162528227e+03 -1.015182628567e+04 3.396817831305e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.6812 264.86 0.0366 0.000 103 107 0.14720 105 106 0.66398 -2044.79560558 2 Singlet-A 4.9540 250.27 0.3618 0.000 104 106 -0.10748 105 107 0.67402 3 Singlet-A 5.0148 247.24 0.0320 0.000 101 107 0.18430 101 109 -0.10304 103 106 0.10401 103 107 -0.16911 103 109 -0.12443 104 106 -0.22137 105 107 -0.11771 105 108 0.53988 105 109 -0.13914 4 Singlet-A 5.3024 233.83 0.0347 0.000 103 106 -0.19697 104 106 0.47193 105 108 0.37405 105 109 0.24083 5 Singlet-A 5.3834 230.31 0.0081 0.000 104 106 -0.31941 104 107 -0.26177 105 109 0.54313 6 Singlet-A 5.5369 223.92 0.1427 0.000 101 107 -0.16940 101 109 0.12049 103 107 -0.34367 103 108 -0.14959 104 107 -0.14955 104 108 0.46469 104 109 -0.11249 105 106 0.18230 7 Singlet-A 5.6018 221.33 0.1195 0.000 103 106 0.50944 103 107 0.12838 104 106 0.20348 104 107 -0.36563 104 108 -0.11235 8 Singlet-A 5.6714 218.61 0.0234 0.000 103 106 -0.17221 104 107 -0.16891 104 110 0.12039 104 111 -0.10834 105 109 -0.18554 105 110 0.51458 105 111 -0.28709 9 Singlet-A 5.6980 217.59 0.0020 0.000 100 106 0.16411 102 106 0.60917 102 107 -0.11528 102 108 -0.24402 10 Singlet-A 5.7517 215.56 0.0046 0.000 104 107 -0.15701 104 109 0.10277 104 112 -0.14861 104 113 -0.12100 105 110 -0.15144 105 111 -0.12201 105 112 0.56443 105 113 0.15817 PT72063.800S Wed Jul 7 16:46:10 2021 -101.56063 -101.55996 -19.17834 -19.14813 -19.14226 -14.40667 -14.34671 -14.31555 -10.30331 -10.25539 -10.25253 -10.24867 -10.24350 -10.24208 -10.22834 -10.22433 -10.22205 -10.22051 -10.20151 -10.19438 -10.19409 -10.19095 -10.19068 -10.19064 -10.18962 -10.18523 -10.15965 -9.47557 -9.47452 -7.24010 -7.23897 -7.23052 -7.22992 -7.22944 -7.22911 -1.10871 -1.09379 -1.08703 -1.00959 -0.91480 -0.90556 -0.89951 -0.85525 -0.85350 -0.84231 -0.81479 -0.77559 -0.77063 -0.75111 -0.74475 -0.73247 -0.69448 -0.66026 -0.63715 -0.63580 -0.63539 -0.61832 -0.60933 -0.59814 -0.58753 -0.55636 -0.54765 -0.54160 -0.51921 -0.50711 -0.50287 -0.49572 -0.49333 -0.47373 -0.46486 -0.46228 -0.46030 -0.44624 -0.44354 -0.43861 -0.43685 -0.43278 -0.42544 -0.42192 -0.42026 -0.41301 -0.40529 -0.40168 -0.39258 -0.38910 -0.38265 -0.37414 -0.36864 -0.36475 -0.35984 -0.34497 -0.34428 -0.33856 -0.32723 -0.32380 -0.32031 -0.30655 -0.29748 -0.29334 -0.28396 -0.27653 -0.26969 -0.26496 -0.25968 -0.23859 -0.03909 -0.03331 -0.02475 -0.02009 -0.01025 0.00146 0.00208 0.00698 0.01289 0.01877 0.02043 0.02583 0.02699 0.02947 0.03597 0.03845 0.04081 0.04539 0.04715 0.04861 0.05116 0.05585 0.05687 0.06211 0.06496 0.06925 0.07056 0.07289 0.07801 0.07982 0.08152 0.08692 0.09045 0.09348 0.09480 0.09885 0.10228 0.10385 0.10549 0.10953 0.11239 0.11352 0.11683 0.12161 0.12385 0.12629 0.12927 0.13011 0.13212 0.13325 0.13509 0.13992 0.14266 0.14406 0.14619 0.15055 0.15247 0.15446 0.15944 0.16038 0.16165 0.16343 0.16800 0.16961 0.17727 0.18025 0.18348 0.18419 0.18528 0.18916 0.19297 0.19447 0.19511 0.19631 0.19767 0.20183 0.20508 0.20671 0.20932 0.21091 0.21274 0.21396 0.21628 0.22037 0.22087 0.22213 0.22764 0.22902 0.23043 0.23266 0.23504 0.23671 0.23764 0.24102 0.24140 0.24423 0.24788 0.25058 0.25322 0.25661 0.25745 0.26052 0.26288 0.26578 0.26629 0.26918 0.27370 0.27769 0.27939 0.28226 0.28762 0.28816 0.28931 0.29126 0.29533 0.29887 0.30238 0.30421 0.30823 0.31103 0.31409 0.31832 0.32121 0.32476 0.32709 0.33006 0.33216 0.33330 0.33724 0.33827 0.34308 0.34686 0.35332 0.35961 0.36248 0.36847 0.37230 0.37450 0.37804 0.38209 0.38602 0.38951 0.40278 0.40676 0.41459 0.41968 0.42239 0.42632 0.43347 0.43558 0.44293 0.45015 0.45142 0.45501 0.46254 0.46332 0.46440 0.46955 0.47453 0.47538 0.49398 0.49816 0.50064 0.50524 0.51309 0.51502 0.52506 0.52901 0.53214 0.54127 0.54882 0.55821 0.56189 0.57046 0.57276 0.58046 0.58364 0.58951 0.59597 0.59993 0.60412 0.60804 0.61031 0.61251 0.61730 0.62074 0.62512 0.62939 0.63670 0.64341 0.64564 0.64727 0.66001 0.66011 0.66804 0.67139 0.67832 0.67983 0.68068 0.68740 0.69489 0.70035 0.70194 0.70566 0.70983 0.71442 0.71801 0.72071 0.72286 0.72950 0.73210 0.73644 0.74518 0.74888 0.75330 0.75413 0.76034 0.76280 0.76552 0.77618 0.77762 0.78200 0.79121 0.80611 0.80916 0.81195 0.82636 0.83212 0.84190 0.84340 0.84571 0.84995 0.85528 0.85733 0.86181 0.86601 0.87299 0.87623 0.88019 0.88780 0.89001 0.89563 0.90347 0.90900 0.91117 0.91476 0.92351 0.93422 0.93698 0.94385 0.94786 0.94965 0.95362 0.95712 0.96565 0.97304 0.98011 0.98624 0.98728 0.99403 0.99914 1.00232 1.01463 1.01710 1.02381 1.02923 1.03921 1.04190 1.05616 1.05779 1.07189 1.07429 1.08560 1.09115 1.10603 1.10802 1.11863 1.12207 1.12729 1.12741 1.13754 1.15055 1.15292 1.17515 1.18803 1.19249 1.20340 1.20503 1.21571 1.23350 1.24473 1.26837 1.27650 1.28942 1.29249 1.29655 1.29833 1.31304 1.31859 1.32602 1.32976 1.34148 1.34820 1.35298 1.36188 1.37164 1.38832 1.39842 1.42180 1.42394 1.44348 1.45624 1.45881 1.47018 1.47463 1.48699 1.49201 1.50232 1.51261 1.52496 1.52843 1.54085 1.54861 1.55355 1.55599 1.56403 1.57412 1.57676 1.59058 1.59130 1.60115 1.60412 1.60757 1.61580 1.61826 1.62249 1.63853 1.64545 1.64843 1.66358 1.66759 1.67428 1.67602 1.68201 1.68520 1.71220 1.71558 1.71964 1.72222 1.73180 1.73563 1.74432 1.74557 1.75130 1.75828 1.75961 1.77494 1.77585 1.77925 1.79154 1.80282 1.81980 1.83197 1.84504 1.86022 1.86379 1.86549 1.88082 1.89874 1.90266 1.90764 1.90986 1.91700 1.92116 1.92935 1.93670 1.93852 1.94644 1.95386 1.96236 1.96800 1.97168 1.98313 1.99410 1.99726 2.01188 2.02427 2.03427 2.04036 2.05287 2.05664 2.06616 2.07802 2.08432 2.09723 2.09953 2.10131 2.10837 2.12451 2.14221 2.15541 2.17977 2.19158 2.19761 2.21476 2.22764 2.24345 2.25228 2.26609 2.26971 2.28439 2.28816 2.29807 2.31458 2.32136 2.32649 2.32848 2.33374 2.35773 2.36921 2.37818 2.38793 2.40075 2.40791 2.40990 2.43608 2.44108 2.44787 2.46847 2.47895 2.49788 2.51936 2.52979 2.53097 2.53501 2.54482 2.55464 2.57587 2.58712 2.59332 2.59881 2.61318 2.62814 2.63144 2.64319 2.64622 2.65224 2.65552 2.66627 2.67696 2.68271 2.68876 2.69459 2.70122 2.71244 2.71746 2.72155 2.72758 2.74523 2.75784 2.76223 2.77348 2.78148 2.79131 2.79771 2.80702 2.81465 2.81845 2.82390 2.82691 2.83462 2.84550 2.85221 2.86316 2.87416 2.88534 2.88684 2.89711 2.90239 2.91241 2.92685 2.93200 2.93430 2.93648 2.94790 2.97756 2.97976 3.00840 3.01042 3.01844 3.04380 3.06985 3.08215 3.08447 3.10266 3.11883 3.12562 3.13322 3.14923 3.15719 3.16040 3.17904 3.19024 3.20067 3.22022 3.22277 3.23118 3.25883 3.29366 3.30550 3.32538 3.35024 3.38757 3.42750 3.43620 3.45270 3.46046 3.50025 3.52630 3.53623 3.56782 3.57220 3.61427 3.63812 3.67227 3.68487 3.68679 3.74400 3.78358 3.80235 3.80377 3.82306 3.83900 3.84810 3.87433 3.89395 3.95284 3.98201 3.99304 4.01362 4.06262 4.10329 4.11153 4.11916 4.13824 4.14421 4.15131 4.17682 4.20162 4.21781 4.27232 4.33495 4.36092 4.46055 4.64251 4.80980 4.83070 4.84709 5.09518 5.13880 5.22860 5.26028 5.42356 5.43548 5.44551 5.51113 5.55588 5.76817 5.86163 9.77352 9.83267 23.52697 23.55409 23.74935 23.83936 23.88710 23.89634 23.89964 23.90973 23.94184 23.95613 23.95804 23.96559 23.98051 24.03656 24.04301 24.08492 24.09187 24.16914 24.17281 25.82769 25.94411 26.12194 26.38456 26.59154 26.74870 35.48670 35.54160 35.67654 49.96836 49.97435 50.00809 215.76491 215.83650 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 Cl Cl O O O N N N 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 0.410072 0.312330 0.089421 -0.052825 -0.037029 0.253142 -0.205922 -0.262495 -0.556591 0.201137 -0.907825 -0.202497 0.992703 -0.700803 0.112349 -0.294019 0.112126 -0.447794 -1.094194 -0.008771 -0.046581 -0.435632 -0.242230 0.100010 -0.643044 -0.540130 0.852974 0.201590 0.228174 0.232365 0.207536 0.193620 0.174363 0.165702 0.169366 0.173327 0.178332 0.193935 0.198684 0.178891 0.175666 0.187224 0.192231 0.191111 -0.00000 -3.7176 -2.1904 3.3563 5.4665 -213.1422 -179.4558 -157.8109 -1.5017 11.7054 3.6987 -29.6725 4.0138 25.6587 -1.5017 11.7054 3.6987 -11.3788 2.0236 33.9296 -32.1479 126.2543 108.3042 8.5447 -9.3698 3.3894 -24.6300 -21825.1950 -2131.9688 -1521.8940 346.4366 45.3439 118.1900 -19.8936 137.2657 -8.5234 -4035.4000 -3313.2833 -598.7096 77.0141 43.7602 -10.3442 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-308 PAULAPLA 2021-07-07T00:00:00.000 0 Electronic spectrum difenoconazole_RR CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9676367 RMSD=1.596e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6583298308 -0.9281269677 2.8115403857 0 -7.6457660078 -0.1271211914 -2.2688932019 0 3.3783147853 -0.391366854 0.3215854647 0 2.5474732528 1.0038697111 -1.279203446 0 -2.8109229716 -1.8154673077 0.6878887408 0 3.8473227561 2.3757918368 0.8710529292 0 4.827974124 2.0067452159 1.7428747666 0 5.6748913009 3.315690129 0.1040184993 0 2.3577372614 0.5699414336 0.0616547011 0 4.2799071452 -0.4444212012 -0.8166894792 0 2.5056589981 1.8247748185 0.9478675622 0 3.3756583804 0.032398008 -1.939904532 0 0.9795560413 -0.0707662978 0.2550413881 0 4.8263260946 -1.8456685533 -0.9647418032 0 0.5828026132 -0.7452282614 1.4186899022 0 0.0348440026 0.0233109068 -0.7710266995 0 -0.6829035874 -1.302884853 1.5523829352 0 -1.2374184587 -0.5281422434 -0.6691211632 0 -1.5898486642 -1.1909536934 0.5027358973 0 4.3754912091 3.1414420635 -0.0998554703 0 5.8977377182 2.5963196615 1.2401974096 0 -3.9165885321 -1.378379623 -0.0420177274 0 -4.5995085661 -2.3156753116 -0.8069595131 0 -4.3616376236 -0.0626815632 0.0570373774 0 -5.7526684676 -1.935159064 -1.4911981612 0 -5.508073323 0.3244415069 -0.6307114603 0 -6.1893151145 -0.6180963145 -1.3966694742 0 5.0884507734 0.275709149 -0.6512051167 0 2.2929986006 1.5974494775 1.9888666812 0 1.7971580059 2.5744360241 0.5965171492 0 3.9050625479 0.5338994546 -2.748399533 0 2.7618498666 -0.7851292483 -2.3339855729 0 5.4893979085 -1.8903495636 -1.8331044078 0 4.0131410386 -2.5625402963 -1.1045156296 0 5.4025403906 -2.1286787646 -0.0809755139 0 0.3128998913 0.536299148 -1.6815255542 0 -0.9725768399 -1.819775873 2.4575993335 0 -1.9364497992 -0.4435500454 -1.4903412204 0 3.7884215297 3.5482783744 -0.9067140471 0 6.8650868772 2.5142494488 1.7108038633 0 -4.2320060312 -3.3326543791 -0.8649885938 0 -3.8160831413 0.6520374223 0.6606946901 0 -6.2948392158 -2.6557523184 -2.0897198711 0 -5.8661554958 1.3436989384 -0.5639489785 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 389.12759999999975 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF1 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF101 water 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 35 35 16 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2671.9209853102 44 44 44 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 -0.0516892827 PCM SMD-Coulomb. 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;6;7;8;3;4;5;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44/rA:44nCl0Cl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7892,2.5854,-1.2378;-7.8449,-1.7438,-.0294;3.1852,.7111,.7583;2.4063,-1.423,.9553;-3.0352,1.6946,-.1408;4.2542,-1.0746,-1.2033;5.2656,-.1865,-1.4185;6.0915,-2.181,-.7429;2.3409,-.2586,.1416;3.8779,.0933,1.8763;2.8589,-.6742,-1.2516;2.9234,-1.0313,2.238;.9105,.2823,.0488;4.1164,1.1237,2.9558;.5715,1.5116,-.5346;-.1421,-.4857,.555;-.7429,1.957,-.6044;-1.4664,-.0654,.5042;-1.759,1.1624,-.0819;4.7672,-2.247,-.7909;6.3406,-.8984,-1.1314;-4.1334,.835,-.1045;-5.0909,1.0484,.8792;-4.2974,-.1536,-1.0714;-6.2392,.2587,.9029;-5.4384,-.9502,-1.0473;-6.3954,-.7333,-.0593;4.8252,-.318,1.5114;2.7658,.1407,-1.9642;2.2628,-1.5182,-1.5978;3.4113,-1.8965,2.6839;2.1118,-.6757,2.8824;4.62,.6543,3.8053;3.1691,1.5483,3.2979;4.7539,1.929,2.5841;.0889,-1.438,1.0126;-.9867,2.9083,-1.0584;-2.2518,-.6841,.9173;4.1545,-3.1014,-.5546;7.3338,-.4852,-1.2136;-4.9386,1.8254,1.6179;-3.5402,-.3021,-1.8312;-6.9935,.4152,1.6631;-5.5799,-1.7231,-1.7918; 0.3872828 0.0617455 0.0597522 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= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 8.64D-07 NBFU= 1217 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= 1327 1327 1327 1327 1327 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97253520586 -2045.05518343504 -0.082648229177 -2045.05512522346 0.000058211582 -2045.05571716839 -0.000591944930 -2045.05576438228 -0.000047213890 -2045.05577074990 -0.000006367623 -2045.05577132733 -0.000000577425 -2045.05577136134 -0.000000034009 -2045.05577136750 -0.000000006164 -2045.05577136787 -0.000000000372 -2045.05577136803 -0.000000000161 -2045.05577136782 0.000000000208 -2045.05577137 12 2.037746194386e+03 -1.015195238091e+04 3.397272125710e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT56652.300S Wed Jul 7 17:45:16 2021 -101.55850 -101.55787 -19.17739 -19.14671 -19.14113 -14.40488 -14.34506 -14.31404 -10.30025 -10.25291 -10.25015 -10.24643 -10.24122 -10.23947 -10.22609 -10.22208 -10.21942 -10.21808 -10.19909 -10.19246 -10.19221 -10.18873 -10.18868 -10.18866 -10.18763 -10.18323 -10.15805 -9.47352 -9.47256 -7.23732 -7.23630 -7.22884 -7.22827 -7.22786 -7.22753 -1.10406 -1.09022 -1.08253 -1.00599 -0.91145 -0.90230 -0.89638 -0.85201 -0.85061 -0.83963 -0.81194 -0.77316 -0.76856 -0.74893 -0.74237 -0.73001 -0.69232 -0.65766 -0.63509 -0.63326 -0.63297 -0.61598 -0.60712 -0.59607 -0.58546 -0.55409 -0.54538 -0.53940 -0.51727 -0.50499 -0.50080 -0.49367 -0.49126 -0.47199 -0.46277 -0.46060 -0.45855 -0.44424 -0.44171 -0.43684 -0.43515 -0.43148 -0.42388 -0.42021 -0.41904 -0.41139 -0.40387 -0.40063 -0.39045 -0.38803 -0.38115 -0.37326 -0.36713 -0.36330 -0.35862 -0.34368 -0.34316 -0.33766 -0.32648 -0.32287 -0.31923 -0.30546 -0.29638 -0.29235 -0.28275 -0.27598 -0.26845 -0.26412 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0.70901 0.71158 0.71340 0.71675 0.72019 0.72221 0.72586 0.72832 0.72944 0.73308 0.73706 0.74174 0.74769 0.75242 0.75459 0.75913 0.76430 0.76699 0.76987 0.77357 0.77748 0.78254 0.78422 0.78711 0.79413 0.79638 0.80256 0.80659 0.81148 0.81457 0.82078 0.82331 0.82774 0.83211 0.83456 0.83739 0.85067 0.85278 0.86081 0.86170 0.86544 0.87084 0.87229 0.87826 0.88696 0.89117 0.89826 0.89892 0.90449 0.90982 0.91091 0.91779 0.92485 0.92642 0.93706 0.93984 0.94215 0.94909 0.95201 0.96157 0.96657 0.97425 0.98164 0.98666 0.99085 1.00039 1.00131 1.00830 1.01237 1.01290 1.02402 1.02737 1.03524 1.03554 1.03893 1.04779 1.05576 1.06078 1.06210 1.06767 1.07285 1.07726 1.08328 1.08598 1.09037 1.09256 1.09687 1.10364 1.10855 1.11261 1.11598 1.11785 1.11804 1.12764 1.13040 1.13621 1.14101 1.14157 1.14800 1.15115 1.15276 1.15897 1.16235 1.16771 1.17080 1.17322 1.17633 1.17899 1.18308 1.18653 1.19012 1.19491 1.20027 1.20179 1.20454 1.21008 1.21142 1.21635 1.22060 1.22641 1.22855 1.23078 1.23782 1.24061 1.24419 1.25081 1.25594 1.25810 1.26031 1.26765 1.26833 1.27360 1.27730 1.28419 1.28589 1.28853 1.29336 1.29894 1.30406 1.31138 1.31401 1.31707 1.31947 1.32096 1.32797 1.32924 1.33240 1.33631 1.33982 1.34253 1.34536 1.34800 1.35338 1.35490 1.35768 1.36169 1.36798 1.36918 1.37613 1.37759 1.38010 1.38507 1.38598 1.39220 1.40147 1.40712 1.41653 1.42125 1.42640 1.43069 1.43179 1.43544 1.43859 1.44722 1.45018 1.45540 1.46405 1.46605 1.47444 1.47673 1.48003 1.48320 1.48821 1.49224 1.49452 1.49832 1.50844 1.51338 1.51850 1.52474 1.52831 1.52964 1.53741 1.54344 1.54653 1.55272 1.56079 1.56354 1.56865 1.56992 1.57836 1.58381 1.58714 1.59448 1.60612 1.60823 1.61471 1.62463 1.62751 1.63365 1.64412 1.64504 1.65239 1.65602 1.66671 1.67275 1.67657 1.67901 1.68155 1.69383 1.69786 1.70603 1.71501 1.72359 1.73386 1.73782 1.74161 1.74530 1.75378 1.76142 1.76630 1.77093 1.77805 1.78307 1.79501 1.80116 1.81186 1.81841 1.82397 1.83312 1.83672 1.84085 1.84912 1.86129 1.86451 1.87232 1.88398 1.90707 1.91433 1.91781 1.91843 1.92612 1.93237 1.93751 1.95835 1.96412 1.97673 1.98073 1.98458 1.99149 1.99907 2.00189 2.01195 2.01474 2.02227 2.03144 2.03437 2.03972 2.04995 2.05894 2.06165 2.06651 2.07271 2.08200 2.08836 2.09054 2.09351 2.10091 2.11358 2.11695 2.12701 2.13052 2.14142 2.14608 2.15010 2.15951 2.16567 2.17529 2.18019 2.18761 2.19132 2.19538 2.19907 2.20250 2.20826 2.21361 2.21947 2.22986 2.23674 2.25086 2.25753 2.26496 2.26982 2.28654 2.28926 2.29512 2.31269 2.32916 2.33482 2.34150 2.34888 2.35044 2.36832 2.37763 2.38380 2.39317 2.39884 2.40927 2.41112 2.42004 2.42395 2.42971 2.43706 2.44311 2.45190 2.45501 2.46713 2.47722 2.49266 2.50186 2.51483 2.52042 2.52726 2.53769 2.54830 2.55721 2.56235 2.58086 2.58508 2.59407 2.61885 2.62817 2.63383 2.65011 2.65875 2.66846 2.67814 2.69144 2.69464 2.71126 2.72002 2.73973 2.74024 2.76033 2.77232 2.77729 2.78902 2.79280 2.79592 2.80322 2.80962 2.81313 2.81671 2.82457 2.82918 2.83110 2.84041 2.85168 2.85378 2.85813 2.86207 2.86925 2.87503 2.87918 2.88557 2.88968 2.90054 2.90558 2.91491 2.91688 2.92197 2.92745 2.93715 2.93937 2.94092 2.95119 2.95339 2.95470 2.96667 2.96963 2.97426 2.97839 2.98982 3.00121 3.00681 3.01448 3.02094 3.03183 3.03660 3.04449 3.04948 3.05289 3.06286 3.06811 3.07839 3.08456 3.09118 3.09698 3.10555 3.10888 3.11434 3.13013 3.13859 3.14299 3.15441 3.16457 3.16754 3.17061 3.18155 3.19355 3.19716 3.20827 3.21242 3.21473 3.22064 3.22449 3.23235 3.23642 3.25202 3.25664 3.25850 3.26157 3.27062 3.27277 3.27657 3.28245 3.28408 3.28900 3.30449 3.30957 3.31624 3.32445 3.33022 3.33352 3.34062 3.34588 3.35811 3.36462 3.37221 3.37918 3.38397 3.39044 3.39476 3.39893 3.40693 3.41497 3.41740 3.42146 3.42565 3.44034 3.44380 3.45125 3.45303 3.46440 3.46717 3.47369 3.47745 3.50444 3.50858 3.51492 3.52118 3.53717 3.54100 3.54950 3.56393 3.56967 3.57521 3.58015 3.59190 3.60817 3.60967 3.61445 3.61758 3.62838 3.63283 3.64238 3.65116 3.66451 3.67250 3.68139 3.68706 3.69075 3.69358 3.69713 3.71475 3.72245 3.72458 3.73771 3.75592 3.76274 3.78554 3.78912 3.80413 3.81604 3.81926 3.82679 3.84102 3.85113 3.86756 3.87016 3.88288 3.89084 3.89832 3.90658 3.91185 3.92487 3.92587 3.93827 3.95447 3.95822 3.97167 3.98482 3.99819 4.00762 4.01215 4.02267 4.02835 4.04866 4.05769 4.07071 4.08425 4.09492 4.10339 4.11105 4.11984 4.13425 4.14864 4.15986 4.16778 4.17151 4.18073 4.18407 4.18977 4.20508 4.21474 4.22654 4.22981 4.23721 4.24028 4.25371 4.26567 4.27345 4.28546 4.29478 4.30204 4.30635 4.31843 4.32433 4.32784 4.33435 4.33952 4.34962 4.35074 4.35975 4.36698 4.36822 4.37494 4.38427 4.39249 4.40480 4.41646 4.42466 4.42990 4.43462 4.44868 4.45686 4.46157 4.46762 4.47430 4.48653 4.49464 4.49769 4.50269 4.50919 4.51432 4.53668 4.54477 4.54670 4.54906 4.55707 4.56283 4.56951 4.58659 4.59475 4.60828 4.61795 4.62275 4.62756 4.63728 4.65235 4.65430 4.68129 4.68550 4.68973 4.70772 4.73137 4.75289 4.75778 4.76729 4.78153 4.79341 4.80201 4.81739 4.84418 4.85551 4.87833 4.89658 4.92119 4.93748 4.94735 4.95198 4.96835 4.97559 4.98183 5.01443 5.03239 5.06797 5.10855 5.12151 5.12830 5.15160 5.15531 5.19097 5.22402 5.22549 5.23339 5.26332 5.26998 5.27512 5.28344 5.28902 5.30092 5.31800 5.34366 5.38012 5.40195 5.41441 5.41989 5.43229 5.44813 5.46256 5.47765 5.49717 5.51278 5.51778 5.54701 5.55726 5.57355 5.59356 5.60651 5.62293 5.65482 5.67903 5.71960 5.74291 5.75944 5.77475 5.79553 5.79883 5.80277 5.81675 5.82312 5.83251 5.84751 5.86592 5.87099 5.87354 5.89233 5.90734 5.93249 5.95470 5.95792 5.96829 5.97740 5.98512 6.05229 6.07729 6.09504 6.14406 6.17192 6.18357 6.19469 6.23550 6.24256 6.41924 6.44746 6.46176 6.50691 6.56660 6.62051 6.64682 6.67391 6.70276 6.74862 6.82130 7.08054 7.10755 7.12088 7.13125 7.14534 7.16559 7.18194 7.19087 7.19668 7.20838 7.22832 7.25775 7.26659 7.27264 7.27731 7.28556 7.28769 7.30042 7.32019 7.32943 7.33428 7.35010 7.36406 7.36545 7.38172 7.38463 7.41015 7.42191 7.42656 7.43150 7.45251 7.45589 7.46707 7.47130 7.47540 7.51048 7.53140 7.54757 7.55777 7.57505 7.57991 7.60640 7.61549 7.62229 7.64126 7.64363 7.68181 7.68504 7.73513 7.77577 7.80782 7.82664 7.84861 7.85350 7.86259 7.86998 7.87332 7.88742 7.89383 7.92507 7.93393 7.95119 7.96093 7.97468 7.99045 7.99733 8.01342 8.03079 8.06081 8.10813 8.12323 8.13170 8.16435 8.19020 8.20978 8.26232 8.27823 8.28331 8.30761 8.32237 8.33647 8.41482 8.42230 8.43606 8.45337 8.47154 8.53478 8.56810 8.62727 8.69158 8.71469 8.77960 8.89816 9.36558 9.38270 10.01953 10.08617 10.19222 10.44540 10.50023 10.53390 10.55628 10.58168 10.66915 10.70678 10.78988 10.90676 10.97846 11.08599 11.28511 11.48838 12.29009 14.46102 14.49238 14.51331 14.52153 14.56474 14.60695 14.62020 14.63922 14.67336 14.91975 14.95891 15.03385 15.05046 15.10173 15.28629 23.88593 24.11245 24.32766 24.40682 24.47025 24.50889 24.59343 24.93152 24.94413 24.96831 24.98351 24.99334 25.14827 25.34349 25.37797 25.40092 25.42153 25.78444 25.80323 26.03014 26.21943 27.06380 27.19708 28.08273 28.42273 36.18361 36.22264 36.32328 50.28405 50.36630 50.38398 216.03007 216.11117 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 Cl Cl O O O N N N 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 -0.567078 -0.328549 -0.637499 -0.728963 -0.803606 -0.241308 -0.685936 -0.959191 0.912406 0.350694 -0.195626 -0.129617 0.474009 -0.675411 0.419029 -0.110821 -0.204077 -0.465504 0.408155 0.473270 0.470580 0.549255 -0.320583 0.192929 -0.685582 -0.886183 1.324556 0.171088 0.195839 0.195865 0.179203 0.183676 0.161393 0.168268 0.152230 0.179900 0.164266 0.182092 0.231250 0.200923 0.169496 0.173168 0.170225 0.171767 -0.00000 -3.6899 -2.0502 3.2575 5.3320 -213.1043 -178.6046 -157.8221 -1.9887 11.4515 3.7157 -29.9272 4.5724 25.3549 -1.9887 11.4515 3.7157 -7.7543 2.1095 32.2652 -31.4611 128.0109 105.2722 7.5227 -9.2061 3.4734 -23.6367 -21815.6994 -2125.5655 -1524.3050 320.4154 45.9867 111.6889 -19.0088 131.8800 -8.4890 -4021.4309 -3312.2520 -598.7979 74.7902 43.3496 -10.1332 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-308 PAULAPLA 2021-07-07T00:00:00.000 0 Single Point difenoconazole_RR CONF101 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0557714 RMSD=4.366e-09 Dipole=-1.1499777,-0.4154316,-1.7045831 Quadrupole=-16.0243153,9.0181315,7.0061838,-11.0096213,-13.1998657,4.9241769 PG=C01 [X(C19H17Cl2N3O3)] 0 1.6583298308 -0.9281269677 2.8115403857 0 -7.6457660078 -0.1271211914 -2.2688932019 0 3.3783147853 -0.391366854 0.3215854647 0 2.5474732528 1.0038697111 -1.279203446 0 -2.8109229716 -1.8154673077 0.6878887408 0 3.8473227561 2.3757918368 0.8710529292 0 4.827974124 2.0067452159 1.7428747666 0 5.6748913009 3.315690129 0.1040184993 0 2.3577372614 0.5699414336 0.0616547011 0 4.2799071452 -0.4444212012 -0.8166894792 0 2.5056589981 1.8247748185 0.9478675622 0 3.3756583804 0.032398008 -1.939904532 0 0.9795560413 -0.0707662978 0.2550413881 0 4.8263260946 -1.8456685533 -0.9647418032 0 0.5828026132 -0.7452282614 1.4186899022 0 0.0348440026 0.0233109068 -0.7710266995 0 -0.6829035874 -1.302884853 1.5523829352 0 -1.2374184587 -0.5281422434 -0.6691211632 0 -1.5898486642 -1.1909536934 0.5027358973 0 4.3754912091 3.1414420635 -0.0998554703 0 5.8977377182 2.5963196615 1.2401974096 0 -3.9165885321 -1.378379623 -0.0420177274 0 -4.5995085661 -2.3156753116 -0.8069595131 0 -4.3616376236 -0.0626815632 0.0570373774 0 -5.7526684676 -1.935159064 -1.4911981612 0 -5.508073323 0.3244415069 -0.6307114603 0 -6.1893151145 -0.6180963145 -1.3966694742 0 5.0884507734 0.275709149 -0.6512051167 0 2.2929986006 1.5974494775 1.9888666812 0 1.7971580059 2.5744360241 0.5965171492 0 3.9050625479 0.5338994546 -2.748399533 0 2.7618498666 -0.7851292483 -2.3339855729 0 5.4893979085 -1.8903495636 -1.8331044078 0 4.0131410386 -2.5625402963 -1.1045156296 0 5.4025403906 -2.1286787646 -0.0809755139 0 0.3128998913 0.536299148 -1.6815255542 0 -0.9725768399 -1.819775873 2.4575993335 0 -1.9364497992 -0.4435500454 -1.4903412204 0 3.7884215297 3.5482783744 -0.9067140471 0 6.8650868772 2.5142494488 1.7108038633 0 -4.2320060312 -3.3326543791 -0.8649885938 0 -3.8160831413 0.6520374223 0.6606946901 0 -6.2948392158 -2.6557523184 -2.0897198711 0 -5.8661554958 1.3436989384 -0.5639489785