Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization bitertanol_RS CONF61 water EM64L-G16RevC.01 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 314.2328999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0042,.0804,1.273;1.3689,.4872,.5616;2.1933,-1.6023,-.0261;2.2863,-2.4873,-1.0223;2.0395,-3.5355,.9435;3.9175,1.8241,-.4731;3.6704,.3507,-.0672;2.2536,-.1716,-.2882;3.3165,2.8352,.5033;5.437,2.03,-.5072;3.3693,2.0745,-1.8787;.0268,.3939,.3437;2.0489,-2.2378,1.137;-.5636,-.3962,-.6346;-.7723,1.1601,1.187;2.1909,-3.6282,-.3909;-2.7657,.3299,.0905;-1.9467,-.42,-.7484;-2.1476,1.1276,1.0566;-4.2356,.2704,-.026;-4.8787,-.9405,-.2905;-5.0172,1.4162,.1338;-6.2604,-1.0045,-.3911;-6.3993,1.3522,.0331;-7.0272,.1417,-.229;4.2852,-.2588,-.7463;1.9848,-.0497,-1.3405;2.2275,2.8303,.501;3.6525,2.6622,1.5261;3.6338,3.8427,.2264;5.8986,1.9048,.4748;5.676,3.0416,-.8395;5.922,1.3348,-1.1961;2.278,2.0846,-1.9065;3.7175,1.3253,-2.5943;3.7018,3.0475,-2.244;4.9623,.0745,1.3551;1.9429,-1.7405,2.0866;.013,-1.0012,-1.3202;-.3126,1.7735,1.9515;2.2278,-4.5687,-.9174;-2.3843,-1.0343,-1.5249;-2.7475,1.7177,1.7377;-4.2969,-1.8474,-.3986;-4.5428,2.3718,.3199;-6.7388,-1.955,-.5878;-6.9864,2.2531,.1541;-8.1053,.0916,-.3041; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2500226/Gau-5113.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2500226/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF61/opt-b #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 bitertanol_RS CONF61 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 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4073 0.9616 1.3925 1.3628 1.3357 1.4558 1.3332 1.3075 1.312 1.3461 1.5481 1.5287 1.5339 1.5293 1.5261 1.1003 1.0929 1.089 1.0904 1.0919 1.0922 1.0913 1.0923 1.0917 1.0929 1.0913 1.3893 1.3917 1.0772 1.388 1.081 1.3819 1.0826 1.0785 1.3917 1.397 1.4757 1.0825 1.0826 1.3963 1.3961 1.3868 1.0829 1.3873 1.083 1.3885 1.0822 1.3886 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.589 119.7188 120.927 110.0226 129.0504 102.2884 102.3294 113.535 106.9571 109.8506 108.3521 109.747 108.224 113.2441 106.998 110.4126 115.8447 106.0381 103.8712 109.1944 109.8517 112.2438 110.4137 105.8285 109.2429 112.8744 111.9024 109.5161 108.0227 107.1124 107.1437 112.5367 110.3728 111.6206 106.7073 107.847 107.5007 112.5363 112.0443 110.1451 107.9478 106.7289 107.1528 124.7539 115.5238 119.7222 110.0915 124.0291 125.8743 119.4064 122.5652 118.0285 120.0887 119.7392 120.1692 115.2675 121.5138 123.218 117.6558 121.1208 121.2189 121.8519 118.125 120.0183 121.2691 118.6367 120.0774 120.5712 121.0307 118.3967 120.8336 119.8513 119.3023 120.7694 119.9084 119.3118 120.2432 119.6111 120.1434 120.29 119.606 120.1029 119.4671 120.2666 120.2661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -72.8616 158.2788 45.8676 -72.8158 165.9625 44.2115 4.4367 -175.7044 179.9892 -0.005 142.6316 -96.4889 21.6123 -37.3754 83.504 -158.3947 -0.1492 -179.3717 179.8572 0.6347 0.1597 179.8739 0.2266 179.4314 -0.2465 -179.9552 -49.6387 74.5257 -170.8658 69.8224 -166.0131 -51.4047 -172.94 -48.7756 65.8329 -67.8438 54.2662 172.9232 173.4941 -64.396 54.261 55.5142 177.6241 -63.7188 -63.8662 177.048 57.5598 58.8839 -60.2019 -179.6901 177.8304 58.7446 -60.7436 71.6042 -50.2639 -169.4376 -53.8926 -175.7607 65.0656 -171.952 66.1799 -52.9938 60.7994 -59.6873 -175.6748 -66.5455 172.9677 56.9803 177.6172 57.1305 -58.857 179.2175 -0.776 -0.6359 179.3706 -179.4397 -0.0587 0.4268 179.8078 0.1408 179.3406 -179.8653 -0.6656 0.2886 178.7989 -179.0896 -0.5794 0.5508 -178.6341 -178.6878 2.1273 -0.7652 -179.2542 178.4727 -0.0163 38.9332 -141.5138 -140.2782 39.2748 179.5078 0.8161 -0.0567 -178.7485 -179.5112 1.6691 0.0513 -178.7684 0.0004 -179.4451 178.6992 -0.7463 0.0105 -179.6128 178.8372 -0.7861 0.0622 -179.7972 179.5048 -0.3547 -0.0676 179.7918 179.5537 -0.5868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 713 A 688 A 1084 713 2142.6115657267 48 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= 688 RedAO= T EigKep= 1.52D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.40D-07 NBFU= 684 Berny optimization. local minimum Step number 20 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00175 0.00223 0.00349 0.00394 0.00429 0.00515 0.00826 0.01087 0.01483 0.01815 0.01835 0.01945 0.02154 0.02164 0.02195 0.02204 0.02222 0.02224 0.02231 0.02239 0.02240 0.02243 0.02247 0.02250 0.02253 0.02266 0.02277 0.02476 0.02642 0.02655 0.04364 0.04514 0.05159 0.05314 0.05373 0.05426 0.05452 0.05600 0.05638 0.05661 0.05700 0.05744 0.06311 0.06454 0.07027 0.07997 0.08598 0.14349 0.15203 0.15475 0.15823 0.15978 0.15996 0.15997 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16004 0.16009 0.16024 0.16048 0.16054 0.16081 0.16122 0.16312 0.16528 0.18654 0.19343 0.19731 0.21988 0.22001 0.22006 0.22579 0.23073 0.23470 0.23926 0.24638 0.24820 0.24990 0.25031 0.25345 0.26303 0.28468 0.29333 0.29612 0.30778 0.33194 0.33610 0.34389 0.34489 0.34525 0.34594 0.34626 0.34664 0.34685 0.34788 0.34817 0.35173 0.35614 0.35637 0.35660 0.35683 0.35687 0.35700 0.35736 0.35756 0.35773 0.35873 0.36234 0.36441 0.36958 0.37962 0.41064 0.42755 0.42850 0.43069 0.43998 0.46590 0.46650 0.46913 0.47064 0.47501 0.47634 0.48162 0.48907 0.49631 0.50901 0.51452 0.55197 0.56789 0.60475 0.60668 0.65089 -1.91993470e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 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1.94237 1.90930 1.88901 1.88590 1.88400 1.94901 1.91826 1.94026 1.87759 1.89077 1.88572 1.95532 1.94407 1.91337 1.89046 1.87477 1.88315 2.17827 2.00771 2.09718 1.91994 2.14912 2.21401 2.08034 2.12560 2.07723 2.09312 2.07832 2.11172 2.00414 2.12431 2.15471 2.05330 2.11491 2.11498 2.12629 2.06593 2.09088 2.11612 2.07428 2.09264 2.11035 2.11063 2.06221 2.11042 2.08859 2.08402 2.11029 2.08936 2.08337 2.09982 2.08759 2.09574 2.09992 2.08737 2.09587 2.08371 2.09969 2.09979 -1.36340 2.68549 0.71163 -1.35254 2.81918 0.69135 0.10774 -3.04052 3.10519 0.00203 2.62721 -1.55920 0.51663 -0.56072 1.53606 -2.67130 -0.00591 -3.13222 -3.10536 0.05151 0.00250 3.13778 0.00687 3.13247 -0.00593 -3.14108 -1.02392 1.12838 -3.12364 1.07022 -3.06066 -1.02949 3.12136 -1.00953 1.02164 -1.18107 0.93361 3.01391 3.02782 -1.14069 0.93962 0.95422 3.06890 -1.13398 -1.12472 3.07613 0.98921 1.01159 -1.07074 3.12552 3.09748 1.01515 -1.07178 1.21495 -0.90569 -2.98863 -0.95532 -3.07596 1.12428 -3.03377 1.12878 -0.95417 0.93464 -1.15438 3.08978 -1.27405 2.92011 0.88109 2.95959 0.87057 -1.16846 -3.14023 -0.00359 0.00836 -3.13819 3.14157 -0.00664 -0.00636 3.12861 -0.00543 3.12158 3.14098 -0.01520 0.00126 3.12455 -3.13358 -0.01029 0.00043 -3.12638 -3.13957 0.01682 0.00168 -3.12142 -3.14151 0.01857 0.63932 -2.50153 -2.50062 0.64172 -3.13920 0.02164 0.00167 -3.12068 3.14133 0.01952 0.00046 -3.12135 -0.00239 -3.13480 3.12001 -0.01239 -0.00189 -3.13475 3.11998 -0.01288 0.00094 -3.14070 3.13330 -0.00834 0.00118 -3.14036 3.13400 -0.00754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001229 0.000150 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.598920e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4325 0.9637 1.4071 1.3817 1.3595 1.4728 1.3429 1.3217 1.3284 1.3621 1.5566 1.5374 1.5416 1.5393 1.533 1.0962 1.0892 1.0912 1.0927 1.0942 1.0935 1.0934 1.0949 1.0931 1.0948 1.0935 1.3941 1.396 1.077 1.3947 1.0812 1.388 1.0835 1.0788 1.4005 1.4055 1.4846 1.0837 1.0837 1.4046 1.4046 1.3935 1.084 1.3936 1.0841 1.3955 1.0845 1.3954 1.0845 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.3318 119.9191 121.2431 109.9516 128.7613 102.432 102.782 112.858 107.069 109.4522 109.039 109.7184 108.5889 112.9934 106.7631 109.3347 115.4777 106.8774 105.0078 108.6334 109.3752 112.2557 110.7378 106.1766 109.6291 111.7956 111.2909 109.3954 108.2315 108.0531 107.9443 111.6676 109.9099 111.1686 107.581 108.3308 108.0437 112.0317 111.3871 109.6272 108.3158 107.4164 107.8966 124.8064 115.0338 120.1587 110.0039 123.136 126.8535 119.1954 121.7885 119.0155 119.9275 119.0797 120.9917 114.8289 121.7143 123.4556 117.6449 121.1755 121.1795 121.8272 118.3686 119.799 121.2449 118.8472 119.8996 120.9139 120.93 118.156 120.9181 119.6673 119.4055 120.9107 119.7113 119.3684 120.3107 119.6099 120.0773 120.3163 119.5974 120.0844 119.388 120.3031 120.3089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 -78.169 153.8179 40.7205 -77.4922 161.5311 39.6153 6.1731 -174.211 177.9029 0.1167 150.5267 -89.3393 29.5974 -32.1423 87.9917 -153.0716 -0.3411 -179.462 -177.9136 2.9655 0.1447 179.7804 0.3965 179.4766 -0.3423 -179.9709 -58.6615 64.6544 -178.9657 61.3227 -175.3614 -58.9814 178.8451 -57.839 58.5409 -67.6762 53.4858 172.6789 173.4785 -65.3595 53.8336 54.668 175.83 -64.9769 -64.424 176.2632 56.6906 57.9756 -61.3371 179.0903 177.4892 58.1765 -61.3961 69.5983 -51.9061 -171.25 -54.7492 -176.2536 64.4025 -173.837 64.6586 -54.6852 53.5451 -66.1449 177.0269 -72.9987 167.3114 50.4832 169.5689 49.8789 -66.9493 -179.9237 -0.2055 0.4788 -179.803 179.9992 -0.3802 -0.3655 179.2551 -0.3099 178.8549 179.9641 -0.8711 0.0739 179.0234 -179.5393 -0.5897 0.0238 -179.1294 -179.8837 0.9631 0.0957 -178.843 -179.9968 1.0646 36.6305 -143.3267 -143.2737 36.7691 -179.8626 1.2399 0.0958 -178.8018 179.9845 1.1176 0.0262 -178.8408 -0.1366 -179.6104 178.7638 -0.71 -0.1083 -179.6079 178.7625 -0.7372 0.0532 -179.9495 179.5245 -0.4781 0.068 -179.9293 179.5652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524417804 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 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.0042,.0804,1.273;1.3689,.4872,.5616;2.1933,-1.6023,-.0261;2.2863,-2.4873,-1.0223;2.0395,-3.5355,.9435;3.9174,1.8241,-.4731;3.6704,.3507,-.0672;2.2536,-.1716,-.2882;3.3165,2.8352,.5033;5.437,2.03,-.5072;3.3693,2.0745,-1.8787;.0268,.3939,.3437;2.0489,-2.2379,1.137;-.5636,-.3962,-.6346;-.7723,1.1601,1.187;2.1909,-3.6282,-.3909;-2.7657,.3299,.0905;-1.9467,-.42,-.7484;-2.1476,1.1276,1.0566;-4.2356,.2704,-.026;-4.8787,-.9405,-.2905;-5.0172,1.4162,.1338;-6.2604,-1.0045,-.3911;-6.3993,1.3522,.0331;-7.0272,.1417,-.229;4.2852,-.2588,-.7463;1.9848,-.0497,-1.3405;2.2275,2.8303,.501;3.6525,2.6622,1.5261;3.6338,3.8427,.2264;5.8986,1.9048,.4748;5.676,3.0416,-.8395;5.922,1.3347,-1.1961;2.278,2.0846,-1.9065;3.7175,1.3253,-2.5943;3.7018,3.0475,-2.244;4.9623,.0745,1.3551;1.9429,-1.7405,2.0866;.013,-1.0012,-1.3202;-.3126,1.7735,1.9515;2.2278,-4.5687,-.9174;-2.3844,-1.0343,-1.5249;-2.7475,1.7177,1.7377;-4.2969,-1.8474,-.3985;-4.5428,2.3718,.3199;-6.7388,-1.955,-.5878;-6.9864,2.2531,.1541;-8.1053,.0916,-.3041; 0.000000 2.759814 0.000000 2.792577 2.321914 0.000000 3.848685 3.492558 1.335737 0.000000 4.128319 4.096044 2.168121 2.241416 0.000000 2.469215 3.058313 3.861752 4.642237 5.853093 0.000000 1.407342 2.389795 2.449067 3.298806 4.334027 1.548135 0.000000 2.359059 1.392487 1.455783 2.429460 3.588652 2.604877 1.526056 0.000000 2.941884 3.051238 4.608046 5.631883 6.512353 1.528700 2.573651 3.285936 0.000000 3.003829 4.480243 4.893581 5.531570 6.679979 1.533856 2.476807 3.876731 2.483181 0.000000 3.783210 3.532159 4.281815 4.766093 6.419067 1.529337 2.518637 2.969722 2.501119 2.481692 0.000000 4.096483 1.362787 2.969040 3.907964 4.455384 4.224872 3.666908 2.382796 4.099707 5.715861 4.351467 0.000000 3.035785 2.866952 1.333249 2.186607 1.312019 4.752231 3.283318 2.518419 5.267340 5.691886 5.425317 3.412318 0.000000 4.973006 2.438397 3.070089 3.555916 4.372812 5.003556 4.336643 2.847321 5.176137 6.473808 4.808243 1.389266 3.654483 0.000000 4.897756 2.329886 4.230524 5.247777 5.478509 5.018993 4.686736 3.620190 4.471201 6.494802 5.233237 1.391680 4.416732 2.404992 0.000000 4.450829 4.303406 2.058419 1.307476 1.346094 5.719732 4.257381 3.458659 6.621369 6.524260 6.010188 4.625980 2.070652 4.253478 5.847876 0.000000 6.876935 4.164301 5.323405 5.890420 6.225622 6.871322 6.438074 5.058531 6.590969 8.398381 6.675273 2.804745 5.555931 2.429469 2.421862 6.361240 0.000000 6.304781 3.678663 4.365717 4.718781 5.334658 6.284966 5.710553 4.232823 6.313927 7.783391 5.979969 2.397990 4.777462 1.388038 2.760814 5.247839 1.391699 0.000000 6.244043 3.608391 5.240985 6.086713 6.268077 6.293620 5.976233 4.781951 5.751394 7.796548 6.320435 2.403040 5.379861 2.773292 1.381867 6.598079 1.397047 2.386098 0.000000 8.343778 5.639402 6.696144 7.150715 7.402831 8.311856 7.906562 6.509605 7.993365 9.843205 8.032549 4.280283 6.865776 3.781376 3.775969 7.525423 1.475747 2.497527 2.503349 0.000000 9.077030 6.465012 7.107794 7.366443 7.491187 9.222164 8.648923 7.173646 9.058024 10.737080 8.924166 5.123197 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9064,-.1884,-1.3734;1.3021,-.3349,-.6674;2.232,1.6913,.0419;2.5062,2.5417,1.0667;2.1939,3.685,-.8593;3.7855,-1.8376,.4929;3.603,-.3673,.0151;2.2111,.2326,.2445;2.9087,-2.8317,-.2858;5.2685,-2.2015,.2806;3.4676,-1.9313,1.996;-.0561,-.2561,-.4261;2.0538,2.385,-1.094;-.6386,.4628,.6167;-.858,-.9597,-1.3265;2.4733,3.7223,.4733;-2.8544,-.2396,-.1343;-2.0267,.4605,.7525;-2.238,-.9498,-1.1789;-4.3307,-.23,.0223;-5.003,.9248,.4549;-5.0937,-1.3757,-.2572;-6.3884,.933,.6046;-6.4794,-1.3664,-.1098;-7.1341,-.2124,.3226;4.2806,.2493,.617;1.9104,.0743,1.2793;1.8477,-2.6865,-.0764;3.0608,-2.7352,-1.3636;3.1744,-3.8534,.002;5.5384,-2.1938,-.779;5.4636,-3.2068,.6638;5.9264,-1.5036,.8087;2.403,-1.7893,2.1996;4.0298,-1.1879,2.5702;3.7427,-2.922,2.3686;4.8644,-.1593,-1.4731;1.8173,1.9206,-2.0365;-.0432,1.0194,1.3271;-.3875,-1.5025,-2.1376;2.6503,4.6362,1.0185;-2.4642,1.0083,1.5789;-2.8446,-1.4888,-1.8972;-4.4403,1.8286,.6587;-4.5989,-2.2865,-.5747;-6.8864,1.8383,.9339;-7.0471,-2.2649,-.3254;-8.212,-.2056,.4383; 0.4068625 0.1027034 0.0889033 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 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= 688 RedAO= T EigKep= 1.16D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.13D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 8.80368040e-01 -1.57108080e+00 8.08619382e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003876631 -0.002503258 0.013167793 0.005215286 0.007410869 0.008323078 -0.000307837 0.009109616 0.003444778 0.002035824 -0.000531346 -0.018478290 -0.001429431 -0.013285041 0.008824542 0.000939141 0.002146107 -0.001423437 -0.001309845 -0.000209598 -0.013362683 0.004159108 0.002771718 -0.008924922 -0.003032908 0.003802459 0.003414802 0.005951016 0.000966201 -0.000049522 -0.002588254 0.001442731 -0.005556238 -0.006985161 0.000453991 -0.000983941 -0.001821586 0.007879099 0.014238792 0.001933055 -0.003995749 -0.004356340 0.001297397 0.002992362 0.003962867 0.000992136 -0.016607220 -0.006876260 -0.002541348 0.000033901 -0.000147670 -0.000886901 -0.003082708 -0.004075807 -0.001747781 0.003248888 0.003897258 0.002929991 0.000159242 0.000249281 0.001366902 -0.005216188 -0.000864488 0.000816290 0.005253657 0.000912991 -0.002035757 -0.004273072 -0.001090983 -0.002450585 0.004124935 0.000667871 -0.005473907 -0.000202648 -0.000265681 -0.000360614 -0.000180051 0.001949530 0.000307390 0.000030384 0.001863539 -0.001556669 -0.001897071 -0.000529198 0.000691199 -0.001403859 0.001208935 0.001022317 0.001317279 -0.001137122 -0.000443972 -0.000967942 0.001999761 -0.000453400 0.001684674 -0.000550143 0.000026567 -0.001431914 -0.001177376 -0.001443179 -0.000720634 0.001076320 0.000890683 -0.001676156 -0.000124271 0.001039334 0.001718502 0.000256737 0.002115508 -0.000079337 0.001465960 0.000016119 0.001810767 -0.001252099 0.001065114 0.000542190 0.000808596 0.001760063 -0.000072270 0.000085140 0.000062175 -0.000410327 -0.000318046 -0.000903221 -0.000516453 -0.000491682 -0.000940855 0.000398230 0.000332809 0.000866349 -0.000522220 -0.000067972 0.000831588 0.000540969 0.000321443 -0.000855907 -0.001410039 -0.000310124 -0.000979020 0.001395856 0.000155459 -0.001659047 -0.000039525 -0.000213990 0.018478290 0.004113417 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03111323005 -1091.03115774479 -0.000044514743 -1091.03115763721 0.000000107581 -1091.03115835798 -0.000000720770 -1091.03115836813 -0.000000010156 -1091.03115837506 -0.000000006927 -1091.03115837541 -0.000000000352 -1091.03115837566 -0.000000000253 -1091.03115837562 0.000000000041 -1091.03115837557 0.000000000049 -1091.03115838 10 1.086280755867e+03 -6.788541299863e+03 2.486364259584e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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) PT191623.300S Sun Jul 4 21:25:23 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 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.348916 0.097311 0.323257 -0.179474 -0.235366 0.487939 -0.265470 -0.713289 -0.611993 -0.516174 -0.611127 0.197655 -0.013355 -0.327014 -0.295146 -0.019935 0.869502 -0.488426 -0.447600 1.261532 -0.689326 -0.659562 -0.287898 -0.213410 -0.317726 0.187160 0.239072 0.159020 0.160738 0.152786 0.153229 0.159265 0.153969 0.156857 0.161989 0.160197 0.320223 0.196342 0.177190 0.163368 0.172524 0.160595 0.162141 0.162151 0.159884 0.161747 0.161669 0.161894 -0.00000 -19.17252 -19.13322 -14.40711 -14.35020 -14.31746 -10.28581 -10.24528 -10.24504 -10.23298 -10.22699 -10.18935 -10.18683 -10.18464 -10.18102 -10.18053 -10.18031 -10.17769 -10.17557 -10.17551 -10.17488 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2.43514 2.44268 2.44811 2.45187 2.45859 2.46711 2.47246 2.48681 2.52466 2.53304 2.54120 2.54777 2.55034 2.56297 2.58104 2.58627 2.59535 2.61030 2.61395 2.62700 2.63754 2.64446 2.64520 2.64871 2.67058 2.67607 2.67932 2.68313 2.68963 2.69493 2.69872 2.70527 2.72102 2.72854 2.73262 2.73478 2.74151 2.74442 2.75601 2.76317 2.77081 2.77566 2.78301 2.79514 2.80426 2.80775 2.81056 2.82308 2.82699 2.83098 2.83578 2.84438 2.85192 2.85536 2.86897 2.87789 2.87985 2.89707 2.90390 2.91756 2.93370 2.93512 2.93887 2.94988 2.96037 2.97578 2.97685 2.99832 3.00988 3.02107 3.04067 3.04547 3.04831 3.08112 3.08884 3.09967 3.11336 3.12342 3.13302 3.16839 3.17618 3.19573 3.20157 3.20458 3.21869 3.23485 3.25935 3.27214 3.28892 3.31525 3.34241 3.34699 3.36747 3.38042 3.39775 3.42182 3.47552 3.50046 3.52431 3.53126 3.53753 3.57948 3.59652 3.63478 3.65190 3.65842 3.67518 3.68860 3.71618 3.79331 3.80045 3.80286 3.80838 3.82132 3.83661 3.84709 3.86725 3.87483 3.91434 3.93672 3.97612 3.98760 3.99745 4.04271 4.04626 4.09620 4.14705 4.15535 4.16599 4.18069 4.20255 4.23085 4.26207 4.29135 4.29863 4.36487 4.46875 4.51586 4.64917 4.80059 4.83202 4.86868 5.06650 5.14719 5.17721 5.44265 5.46525 5.48197 5.67895 5.85496 23.59099 23.73516 23.78960 23.80887 23.83162 23.93331 23.94885 23.95750 23.96284 23.96750 23.97499 23.98831 23.99567 24.01515 24.04326 24.07598 24.09778 24.11054 24.18300 24.19545 35.49516 35.54324 35.67644 49.95597 49.99495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.346194 0.096421 0.279699 -0.111349 -0.243806 0.641137 -0.384074 -0.753080 -0.615135 -0.557107 -0.637808 0.169318 0.010868 -0.376331 -0.279735 -0.025974 0.814558 -0.545363 -0.316774 1.265342 -0.581191 -0.637603 -0.348297 -0.278445 -0.288665 0.204682 0.227248 0.161962 0.163627 0.154271 0.154649 0.160383 0.155078 0.157870 0.161095 0.160312 0.315392 0.204453 0.176141 0.166798 0.179729 0.164085 0.164553 0.163587 0.162078 0.163940 0.163794 0.163861 -0.00000 6.34570154e-01 -1.58020932e+00 8.92970841e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6129 -4.0165 2.2697 4.8873 -122.2492 -158.0542 -153.5334 -9.3534 3.8001 9.4781 22.3630 -13.4419 -8.9212 -9.3534 3.8001 9.4781 68.0636 -54.3981 -16.9382 -29.8928 -36.0526 9.2027 20.3549 -10.7406 34.8031 -16.8016 -11229.5053 -3058.3694 -860.1984 -36.0051 -190.1309 -81.1954 210.6394 -22.1418 15.9291 -2522.8099 -2415.2565 -664.3992 123.5732 97.4120 -34.0302 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Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization bitertanol_RS CONF61 water EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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Optimization bitertanol_RS CONF61 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 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF61/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4325 0.9637 1.4071 1.3817 1.3595 1.4728 1.3429 1.3217 1.3284 1.3621 1.5566 1.5374 1.5416 1.5393 1.533 1.0962 1.0892 1.0912 1.0927 1.0942 1.0935 1.0934 1.0949 1.0931 1.0948 1.0935 1.3941 1.396 1.077 1.3947 1.0812 1.388 1.0835 1.0788 1.4005 1.4055 1.4846 1.0837 1.0837 1.4046 1.4046 1.3935 1.084 1.3936 1.0841 1.3955 1.0845 1.3954 1.0845 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.3318 119.9191 121.2431 109.9516 128.7613 102.432 102.782 112.858 107.069 109.4522 109.039 109.7184 108.5889 112.9934 106.7631 109.3347 115.4777 106.8774 105.0078 108.6334 109.3752 112.2557 110.7378 106.1766 109.6291 111.7956 111.2909 109.3954 108.2315 108.0531 107.9443 111.6676 109.9099 111.1686 107.581 108.3308 108.0437 112.0317 111.3871 109.6272 108.3158 107.4164 107.8966 124.8064 115.0338 120.1587 110.0039 123.136 126.8535 119.1954 121.7885 119.0155 119.9275 119.0797 120.9917 114.8289 121.7143 123.4556 117.6449 121.1755 121.1795 121.8272 118.3686 119.799 121.2449 118.8472 119.8996 120.9139 120.93 118.156 120.9181 119.6673 119.4055 120.9107 119.7113 119.3684 120.3107 119.6099 120.0773 120.3163 119.5974 120.0844 119.388 120.3031 120.3089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -78.169 153.8179 40.7205 -77.4922 161.5311 39.6153 6.1731 -174.211 177.9029 0.1167 150.5267 -89.3393 29.5974 -32.1423 87.9917 -153.0716 -0.3411 -179.462 -177.9136 2.9655 0.1447 179.7804 0.3965 179.4766 -0.3423 -179.9709 -58.6615 64.6544 -178.9657 61.3227 -175.3614 -58.9814 178.8451 -57.839 58.5409 -67.6762 53.4858 172.6789 173.4785 -65.3595 53.8336 54.668 175.83 -64.9769 -64.424 176.2632 56.6906 57.9756 -61.3371 179.0903 177.4892 58.1765 -61.3961 69.5983 -51.9061 -171.25 -54.7492 -176.2536 64.4025 -173.837 64.6586 -54.6852 53.5451 -66.1449 177.0269 -72.9987 167.3114 50.4832 169.5689 49.8789 -66.9493 -179.9237 -0.2055 0.4788 -179.803 179.9992 -0.3802 -0.3655 179.2551 -0.3099 178.8549 179.9641 -0.8711 0.0739 179.0234 -179.5393 -0.5897 0.0238 -179.1294 -179.8837 0.9631 0.0957 -178.843 -179.9968 1.0646 36.6305 -143.3267 -143.2737 36.7691 -179.8626 1.2399 0.0958 -178.8018 179.9845 1.1176 0.0262 -178.8408 -0.1366 -179.6104 178.7638 -0.71 -0.1083 -179.6079 178.7625 -0.7372 0.0532 -179.9495 179.5245 -0.4781 0.068 -179.9293 179.5652 -0.4321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00183 0.00211 0.00293 0.00354 0.00398 0.00448 0.00647 0.00712 0.00953 0.01480 0.01604 0.01697 0.01741 0.01779 0.01805 0.01997 0.02175 0.02191 0.02323 0.02355 0.02409 0.02465 0.02503 0.02624 0.02696 0.02857 0.02871 0.02913 0.03007 0.03702 0.04271 0.04427 0.04488 0.04513 0.04549 0.04621 0.04659 0.04772 0.05216 0.05242 0.05742 0.05771 0.06427 0.06746 0.07252 0.07281 0.08222 0.10749 0.11001 0.11087 0.11480 0.11718 0.11805 0.11867 0.11877 0.11947 0.12093 0.12170 0.12353 0.12624 0.12992 0.13134 0.13723 0.14233 0.14540 0.14592 0.15311 0.16036 0.16316 0.17023 0.17487 0.17645 0.18392 0.18512 0.19029 0.19331 0.19359 0.19514 0.19584 0.20423 0.20910 0.21691 0.22717 0.23239 0.24038 0.24930 0.27010 0.27384 0.27703 0.27892 0.28468 0.30261 0.30670 0.31250 0.32005 0.32937 0.32974 0.33078 0.33146 0.33265 0.33406 0.33545 0.33724 0.33946 0.34067 0.34320 0.35162 0.35423 0.35566 0.35639 0.35712 0.35760 0.35804 0.35898 0.36033 0.36082 0.36246 0.37198 0.37397 0.37825 0.38382 0.40095 0.40447 0.40699 0.41121 0.42675 0.42917 0.45379 0.45705 0.45846 0.46385 0.48702 0.49643 0.50057 0.52734 0.54815 0.55820 Angle between quadratic step and forces= 75.48 degrees. 1 2 0.00037642 0.00000017 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.70710 1.82107 2.65913 2.61107 2.56915 2.78326 2.53772 2.49774 2.51036 2.57392 2.94161 2.90520 2.91325 2.90879 2.89698 2.07145 2.05823 2.06198 2.06498 2.06768 2.06635 2.06614 2.06907 2.06564 2.06878 2.06651 2.63444 2.63802 2.03526 2.63566 2.04313 2.62290 2.04746 2.03864 2.64663 2.65599 2.80544 2.04786 2.04794 2.65430 2.65424 2.63335 2.04846 2.63351 2.04862 2.63710 2.04933 2.63698 2.04934 2.04870 1.89075 2.09298 2.11609 1.91902 2.24731 1.78778 1.79388 1.96974 1.86871 1.91030 1.90309 1.91495 1.89523 1.97211 1.86337 1.90825 2.01547 1.86536 1.83273 1.89601 1.90896 1.95923 1.93274 1.85313 1.91339 1.95120 1.94239 1.90931 1.88900 1.88588 1.88398 1.94897 1.91829 1.94026 1.87764 1.89073 1.88572 1.95532 1.94407 1.91336 1.89047 1.87477 1.88315 2.17828 2.00772 2.09716 1.91993 2.14913 2.21401 2.08035 2.12561 2.07721 2.09313 2.07833 2.11170 2.00414 2.12432 2.15471 2.05329 2.11491 2.11498 2.12629 2.06592 2.09089 2.11612 2.07427 2.09264 2.11035 2.11063 2.06221 2.11042 2.08859 2.08402 2.11029 2.08936 2.08337 2.09982 2.08759 2.09574 2.09992 2.08737 2.09587 2.08371 2.09969 2.09979 -1.36431 2.68463 0.71071 -1.35249 2.81925 0.69142 0.10774 -3.04056 3.10499 0.00204 2.62719 -1.55926 0.51657 -0.56099 1.53574 -2.67160 -0.00595 -3.13220 -3.10518 0.05176 0.00253 3.13776 0.00692 3.13246 -0.00597 -3.14109 -1.02384 1.12843 -3.12354 1.07028 -3.06063 -1.02942 3.12144 -1.00948 1.02173 -1.18117 0.93350 3.01382 3.02777 -1.14074 0.93957 0.95414 3.06881 -1.13406 -1.12441 3.07637 0.98944 1.01187 -1.07053 3.12572 3.09777 1.01537 -1.07156 1.21472 -0.90593 -2.98888 -0.95555 -3.07621 1.12404 -3.03403 1.12851 -0.95444 0.93454 -1.15445 3.08970 -1.27407 2.92013 0.88110 2.95953 0.87055 -1.16849 -3.14026 -0.00359 0.00836 -3.13816 3.14158 -0.00664 -0.00638 3.12859 -0.00541 3.12161 3.14097 -0.01520 0.00129 3.12455 -3.13355 -0.01029 0.00042 -3.12640 -3.13956 0.01681 0.00167 -3.12140 -3.14154 0.01858 0.63932 -2.50152 -2.50060 0.64174 -3.13919 0.02164 0.00167 -3.12068 3.14132 0.01951 0.00046 -3.12136 -0.00238 -3.13479 3.12002 -0.01239 -0.00189 -3.13475 3.11999 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0.001200 YES YES NO YES -1.967533e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.9068961823 48 48 48 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 -0.0520209584 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.702289 0.000000 2.887918 2.339592 0.000000 3.920186 3.568174 1.359535 0.000000 4.266223 4.122156 2.188290 2.261451 0.000000 2.493472 3.126009 3.881960 4.598202 5.904304 0.000000 1.432537 2.400314 2.473536 3.281917 4.378593 1.556633 0.000000 2.380983 1.407149 1.472837 2.468750 3.624616 2.612712 1.533016 0.000000 3.027415 2.993487 4.585087 5.555568 6.580870 1.537368 2.577948 3.187173 0.000000 2.940069 4.485041 4.942797 5.544897 6.738286 1.541627 2.491683 3.908216 2.507268 0.000000 3.818839 3.785739 4.297486 4.668565 6.427951 1.539265 2.527513 3.054365 2.515887 2.501768 0.000000 4.074740 1.381719 3.040894 4.076917 4.558775 4.254885 3.687362 2.414278 3.929882 5.712772 4.592314 0.000000 3.183214 2.853981 1.342904 2.213074 1.328423 4.831921 3.347526 2.539537 5.347759 5.767204 5.493442 3.445759 0.000000 5.004179 2.460008 3.174955 3.796612 4.537008 4.988006 4.363804 2.883108 4.924629 6.488872 4.949235 1.394088 3.724326 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0.4068625 0.1027034 0.0889033 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= 688 RedAO= T EigKep= 1.16D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.13D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03115837568 -1091.03115838 1 1.086280755770e+03 -6.788541299086e+03 2.486364258903e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14949 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.56D+02 1.25D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 4.14D+01 1.49D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.16D-01 7.95D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.48D-03 3.31D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.65D-06 1.83D-04. 128 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 6.34D-09 1.02D-05. 45 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 8.83D-12 2.11D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.17D-14 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 896 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.62 Bohr**3. 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0.92494 0.93576 0.94046 0.94997 0.95485 0.96905 0.97318 0.98019 0.98879 0.99852 1.00205 1.00998 1.01260 1.02148 1.03151 1.03795 1.04336 1.05333 1.06190 1.06536 1.07110 1.07281 1.08171 1.08624 1.10157 1.10685 1.11629 1.11906 1.13135 1.14247 1.14806 1.15063 1.16538 1.16868 1.17079 1.18214 1.18897 1.19328 1.20522 1.22248 1.22941 1.25573 1.26361 1.28533 1.30012 1.31799 1.32239 1.32456 1.33011 1.33523 1.35149 1.36001 1.36765 1.38301 1.39635 1.40384 1.42582 1.45488 1.46493 1.47165 1.47744 1.48829 1.49171 1.49494 1.50087 1.50603 1.51459 1.52037 1.52763 1.53370 1.54066 1.54751 1.54964 1.55403 1.55692 1.56607 1.57448 1.57599 1.58148 1.58461 1.59327 1.59656 1.60532 1.61324 1.62189 1.62963 1.63940 1.64126 1.64615 1.65547 1.66100 1.67001 1.67434 1.68126 1.68525 1.68697 1.69265 1.70888 1.72140 1.72285 1.73656 1.74358 1.74541 1.75200 1.75347 1.76126 1.76214 1.76689 1.77875 1.78165 1.78590 1.78968 1.79910 1.80710 1.81141 1.81664 1.82659 1.83785 1.84295 1.85154 1.85909 1.86293 1.87103 1.87693 1.90916 1.91199 1.91406 1.91913 1.93126 1.93482 1.94543 1.95171 1.95435 1.96370 1.96631 1.98609 1.99435 2.00106 2.01110 2.01281 2.01756 2.02789 2.03123 2.04134 2.05012 2.05833 2.05993 2.07895 2.08583 2.09663 2.09969 2.10629 2.11538 2.12074 2.13506 2.14639 2.16189 2.16708 2.19442 2.19934 2.22290 2.23418 2.24011 2.24343 2.25167 2.26447 2.27995 2.30237 2.32346 2.32747 2.33967 2.34859 2.35152 2.38060 2.39424 2.39957 2.40468 2.42204 2.42786 2.43210 2.43514 2.44268 2.44811 2.45187 2.45859 2.46711 2.47246 2.48681 2.52466 2.53304 2.54120 2.54777 2.55034 2.56297 2.58104 2.58627 2.59535 2.61030 2.61395 2.62700 2.63754 2.64446 2.64520 2.64871 2.67058 2.67607 2.67932 2.68313 2.68963 2.69493 2.69872 2.70527 2.72102 2.72854 2.73262 2.73478 2.74151 2.74442 2.75601 2.76317 2.77081 2.77566 2.78301 2.79514 2.80426 2.80775 2.81056 2.82308 2.82699 2.83098 2.83578 2.84438 2.85192 2.85536 2.86897 2.87789 2.87985 2.89707 2.90390 2.91756 2.93370 2.93512 2.93887 2.94988 2.96037 2.97578 2.97685 2.99832 3.00988 3.02107 3.04067 3.04547 3.04831 3.08112 3.08884 3.09967 3.11336 3.12342 3.13302 3.16839 3.17618 3.19573 3.20157 3.20458 3.21869 3.23485 3.25935 3.27214 3.28892 3.31525 3.34241 3.34699 3.36747 3.38042 3.39775 3.42182 3.47552 3.50046 3.52431 3.53126 3.53753 3.57948 3.59652 3.63478 3.65190 3.65842 3.67518 3.68860 3.71618 3.79331 3.80045 3.80286 3.80838 3.82132 3.83661 3.84709 3.86725 3.87483 3.91434 3.93672 3.97612 3.98760 3.99745 4.04271 4.04626 4.09620 4.14705 4.15535 4.16599 4.18069 4.20255 4.23085 4.26207 4.29135 4.29863 4.36487 4.46875 4.51586 4.64917 4.80059 4.83202 4.86868 5.06650 5.14719 5.17721 5.44265 5.46525 5.48197 5.67895 5.85496 23.59099 23.73516 23.78960 23.80887 23.83162 23.93331 23.94885 23.95750 23.96284 23.96750 23.97499 23.98831 23.99567 24.01515 24.04326 24.07598 24.09778 24.11054 24.18300 24.19545 35.49516 35.54324 35.67644 49.95597 49.99495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.346194 0.096421 0.279699 -0.111349 -0.243806 0.641137 -0.384074 -0.753080 -0.615135 -0.557107 -0.637808 0.169318 0.010868 -0.376331 -0.279735 -0.025974 0.814558 -0.545363 -0.316774 1.265342 -0.581191 -0.637603 -0.348297 -0.278445 -0.288665 0.204682 0.227248 0.161962 0.163627 0.154271 0.154649 0.160383 0.155078 0.157870 0.161095 0.160312 0.315392 0.204453 0.176141 0.166798 0.179729 0.164085 0.164553 0.163587 0.162078 0.163940 0.163794 0.163861 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 O O N N N C C C C C C C C C C C C C C C C C C C C -0.030802 0.096421 0.279699 -0.111349 -0.243806 0.641137 -0.179392 -0.525832 -0.135276 -0.086998 -0.158529 0.169318 0.215321 -0.200190 -0.112937 0.153755 0.814558 -0.381277 -0.152220 1.265342 -0.417604 -0.475525 -0.184357 -0.114651 -0.124804 -0.00000 6.34570170e-01 -1.58020947e+00 8.92970611e-01 4.64889372e+02 8.60535416e+00 3.71787174e+02 -6.62862587e+00 4.10482940e+01 3.26191952e+02 -2.9439 -0.0006 -0.0002 0.0004 2.6048 8.4834 15.2400 25.7498 31.6444 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8330 25.7004 31.5750 51.0610 53.8932 64.3077 71.2558 73.4231 93.0924 132.6161 165.6065 177.9512 191.6451 223.9546 244.3340 259.5298 267.9883 280.2538 291.5280 298.2529 315.8364 330.5700 342.4089 375.7329 383.6845 407.6859 416.8619 424.2412 427.8673 470.0571 515.4453 542.0462 551.5348 560.0916 585.0110 630.1942 650.9632 659.8697 686.2648 694.5001 710.2823 733.7386 757.2970 766.0762 777.8483 819.0218 824.8761 849.3430 858.3433 866.9336 889.1368 896.5308 910.2094 926.0226 935.3373 944.6912 945.8717 962.9247 973.0085 982.5072 983.4463 995.7200 1008.8363 1009.7490 1017.7498 1033.6903 1039.0377 1041.1910 1052.8040 1063.4780 1092.4685 1105.6734 1124.4446 1128.1692 1148.4488 1178.8171 1194.8393 1205.2315 1213.1178 1214.9344 1228.1834 1238.4980 1244.7637 1249.1288 1268.3966 1294.2770 1299.1207 1303.5422 1325.0400 1341.4957 1345.4699 1362.2997 1377.3039 1391.9682 1396.9865 1400.8678 1413.0777 1424.5979 1430.5792 1436.2127 1471.3069 1474.4889 1475.2786 1479.8484 1485.5249 1494.8768 1500.1993 1511.6816 1515.8286 1530.4527 1543.4979 1602.6805 1619.0557 1635.6597 1642.9110 3016.4675 3019.9766 3027.7262 3032.0407 3081.7615 3084.1400 3087.1783 3087.8571 3091.5480 3110.1282 3124.5015 3164.6480 3170.0593 3177.9751 3180.8587 3182.5764 3185.7309 3192.9611 3196.5556 3211.0281 3262.3583 3285.6316 3829.8007 5.2946 3.8151 3.0030 6.2877 5.0772 4.7642 4.7426 3.8287 4.2302 4.7081 4.0492 3.5161 1.3487 2.1861 2.0898 4.6487 2.3161 2.2216 2.2028 1.7683 1.8283 4.3311 2.4182 2.7348 3.3061 2.3345 2.9031 4.4131 3.1392 2.9044 3.3717 3.1617 4.1065 2.6148 6.3339 6.4362 6.1401 4.2387 3.7622 5.4384 1.6626 3.3923 4.7453 5.2194 2.0605 2.5780 1.5255 1.7162 1.2960 5.0113 2.0836 1.8210 1.4164 7.2859 1.4227 1.7175 1.7105 1.3905 1.2297 2.3191 1.4022 1.3869 5.9261 1.2959 5.3858 3.3655 2.5478 1.9263 1.5892 1.9400 3.0080 1.6437 3.1509 2.0654 1.3683 1.0986 4.7197 1.2148 1.5971 1.5403 1.7392 2.6080 2.6108 1.3342 2.6944 2.7106 3.6636 3.2319 8.1090 1.6135 2.1522 1.4865 1.4919 1.6209 1.2386 1.2495 1.3719 1.3323 1.4516 2.5674 1.0504 2.3973 1.0456 1.8161 1.1315 1.0590 1.1327 1.1183 1.9807 3.4499 2.5113 5.2700 6.3832 5.4392 5.9062 1.0354 1.0370 1.0604 1.0598 1.1020 1.1013 1.1013 1.1025 1.1010 1.1017 1.0857 1.0862 1.0881 1.0907 1.0903 1.0905 1.0932 1.0983 1.0952 1.0933 1.0957 1.0992 1.0667 0.0007 0.0015 0.0018 0.0097 0.0087 0.0116 0.0142 0.0122 0.0216 0.0488 0.0654 0.0656 0.0292 0.0646 0.0735 0.1845 0.0980 0.1028 0.1103 0.0927 0.1075 0.2789 0.1670 0.2275 0.2868 0.2286 0.2972 0.4680 0.3386 0.3781 0.5278 0.5473 0.7360 0.4833 1.2772 1.5060 1.5330 1.0874 1.0439 1.5455 0.4942 1.0760 1.6034 1.8047 0.7345 1.0189 0.6115 0.7294 0.5626 2.2191 0.9705 0.8624 0.6914 3.6811 0.7333 0.9031 0.9016 0.7596 0.6860 1.3190 0.7990 0.8101 3.5535 0.7785 3.2869 2.1187 1.6206 1.2303 1.0378 1.2928 2.1152 1.1839 2.3473 1.5488 1.0633 0.8995 3.9699 1.0397 1.3848 1.3396 1.5457 2.3570 2.3834 1.2265 2.5540 2.6753 3.6430 3.2356 8.3884 1.7108 2.2955 1.6254 1.6674 1.8504 1.4242 1.4447 1.6140 1.5931 1.7503 3.1202 1.3397 3.0708 1.3407 2.3433 1.4712 1.3942 1.5019 1.5056 2.6814 4.7610 3.5250 7.9755 9.8585 8.5737 9.3926 5.5506 5.5722 5.7274 5.7402 6.1666 6.1721 6.1842 6.1933 6.1999 6.2786 6.2450 6.4093 6.4426 6.4900 6.4994 6.5079 6.5367 6.5970 6.5932 6.6420 6.8709 6.9916 9.2183 1.3693 0.1216 0.2361 0.5132 2.7784 1.2524 0.3660 0.6020 2.8871 7.6101 17.1958 23.9234 124.0210 21.4320 12.5367 8.7363 13.9719 2.1573 10.4374 0.5070 5.1116 0.9378 15.2133 3.1623 1.7866 0.4108 1.3896 1.2256 0.3110 0.1917 29.0523 5.5122 2.8410 13.5814 18.9335 0.8190 1.4721 29.9154 52.5932 7.2343 94.7153 11.8735 58.3646 19.3710 109.8720 34.3983 35.3912 84.2413 5.6636 136.8340 42.3948 2.6760 11.5855 11.8492 4.3996 3.6675 5.1544 1.5075 0.5193 9.3453 0.6025 0.0176 3.8603 0.2251 14.6640 23.3769 25.5110 6.9844 16.5816 7.3692 69.8290 13.6890 201.2036 116.6873 43.5089 0.3132 141.0715 29.1724 105.7012 113.1097 163.0940 7.8864 397.6796 31.8771 10.3831 72.4161 17.5143 0.7738 17.7895 6.4978 18.2035 0.7647 7.9799 62.7343 11.8975 29.9271 16.5658 7.2372 8.7657 1.7927 0.7993 8.6190 0.4651 19.1580 2.8910 9.8287 33.2246 44.0218 141.3033 111.5189 100.1581 5.2281 17.7061 45.2843 50.7935 51.0998 35.3805 72.8790 13.9411 6.9491 103.4612 5.6515 42.0066 129.9478 56.9161 7.2317 4.8759 2.2198 25.5101 3.6381 1.2184 36.6451 19.4389 6.0554 4.6931 1.3818 8.4281 134.8248 0.01 -0.02 0.02 -0.01 0.11 -0.06 0.07 0.06 -0.01 0.10 0.03 0.01 0.20 0.07 0.02 -0.12 -0.02 0.01 -0.03 -0.01 0.01 -0.01 0.05 -0.03 -0.15 0.03 -0.02 -0.14 -0.10 0.06 -0.18 -0.01 -0.00 -0.01 0.08 -0.05 0.12 0.08 -0.00 -0.02 0.11 -0.08 0.00 0.02 -0.02 0.18 0.04 0.02 -0.00 0.01 -0.02 -0.01 0.07 -0.06 0.01 -0.01 0.00 -0.00 -0.04 0.01 -0.04 -0.06 -0.02 0.04 -0.09 0.06 -0.04 -0.11 0.01 0.04 -0.14 0.09 0.00 -0.15 0.06 -0.02 -0.05 0.03 -0.05 0.05 -0.04 -0.15 0.08 -0.05 -0.11 0.02 -0.02 -0.21 0.01 -0.02 -0.10 -0.11 0.07 -0.20 -0.11 0.06 -0.12 -0.14 0.08 -0.17 0.04 -0.03 -0.15 -0.05 0.02 -0.24 -0.03 0.00 0.02 -0.10 0.04 0.11 0.11 -0.01 -0.02 0.16 -0.11 0.01 0.00 0.00 0.23 0.02 0.03 -0.02 0.10 -0.08 0.01 -0.06 0.03 -0.07 -0.03 -0.06 0.07 -0.08 0.08 -0.07 -0.12 -0.01 0.08 -0.17 0.13 0.01 -0.19 0.08 -0.00 -0.05 -0.00 -0.00 0.01 -0.01 0.00 0.01 -0.03 -0.03 0.02 -0.03 0.06 -0.01 -0.07 -0.02 0.01 0.05 -0.01 -0.00 0.00 -0.00 0.01 -0.01 -0.05 -0.00 0.11 -0.03 -0.02 0.04 0.01 0.07 0.06 -0.00 0.02 -0.02 0.06 -0.01 -0.05 0.01 -0.09 0.05 -0.01 0.12 -0.10 0.00 0.01 -0.05 -0.00 0.01 -0.02 0.01 -0.09 0.05 -0.01 0.12 -0.10 -0.00 -0.00 -0.01 0.01 -0.06 0.17 -0.01 0.04 -0.16 0.01 -0.08 0.19 -0.01 0.02 -0.13 0.00 -0.04 0.04 -0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.04 0.02 0.12 -0.07 -0.05 0.10 -0.06 0.00 0.14 -0.05 -0.07 0.03 -0.03 -0.01 0.08 -0.01 -0.01 -0.01 0.02 0.09 0.08 0.03 0.08 0.03 0.00 0.08 0.09 -0.00 -0.08 -0.00 0.10 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Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF61/op #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 bitertanol_RS CONF61 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 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.9068961823 48 48 48 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 -0.0520209584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.702289 0.000000 2.887918 2.339592 0.000000 3.920186 3.568174 1.359535 0.000000 4.266223 4.122156 2.188290 2.261451 0.000000 2.493472 3.126009 3.881960 4.598202 5.904304 0.000000 1.432537 2.400314 2.473536 3.281917 4.378593 1.556633 0.000000 2.380983 1.407149 1.472837 2.468750 3.624616 2.612712 1.533016 0.000000 3.027415 2.993487 4.585087 5.555568 6.580870 1.537368 2.577948 3.187173 0.000000 2.940069 4.485041 4.942797 5.544897 6.738286 1.541627 2.491683 3.908216 2.507268 0.000000 3.818839 3.785739 4.297486 4.668565 6.427951 1.539265 2.527513 3.054365 2.515887 2.501768 0.000000 4.074740 1.381719 3.040894 4.076917 4.558775 4.254885 3.687362 2.414278 3.929882 5.712772 4.592314 0.000000 3.183214 2.853981 1.342904 2.213074 1.328423 4.831921 3.347526 2.539537 5.347759 5.767204 5.493442 3.445759 0.000000 5.004179 2.460008 3.174955 3.796612 4.537008 4.988006 4.363804 2.883108 4.924629 6.488872 4.949235 1.394088 3.724326 0.000000 4.826560 2.343139 4.295147 5.413338 5.577176 5.063888 4.695887 3.648093 4.333073 6.454326 5.540163 1.395978 4.440617 2.418197 0.000000 4.556061 4.374219 2.090229 1.321747 1.362062 5.712631 4.267454 3.506957 6.612149 6.553009 5.938896 4.799362 2.102511 4.508730 6.021350 0.000000 6.873566 4.191581 5.443451 6.157429 6.435286 6.858263 6.460435 5.101519 6.321051 8.366755 6.882406 2.813477 5.647971 2.442754 2.434264 6.667032 0.000000 6.335792 3.705347 4.489650 4.997783 5.550587 6.255467 5.737886 4.274221 6.022889 7.780038 6.119989 2.405338 4.874827 1.394732 2.775795 5.564826 1.400539 0.000000 6.194430 3.629290 5.333582 6.304004 6.420667 6.313980 5.990241 4.818566 5.552326 7.748850 6.602813 2.410101 5.435762 2.788843 1.387980 6.837672 1.405491 2.400748 0.000000 8.354536 5.675747 6.838199 7.450919 7.659910 8.287242 7.934897 6.561842 7.698848 9.802907 8.222064 4.298050 6.988960 3.803230 3.796213 7.881470 1.484575 2.513588 2.517912 0.000000 9.162901 6.526878 7.287229 7.705641 7.819241 9.212521 8.713607 7.250255 8.789503 10.738135 9.070990 5.161587 7.370834 4.391741 4.889377 7.982514 2.513848 3.026931 3.718647 1.404598 0.000000 9.146398 6.492843 7.947466 8.651996 8.892787 8.922827 8.759236 7.496533 8.133850 10.408932 8.870221 5.163238 8.119690 4.898101 4.388396 9.153226 2.514020 3.714453 3.030802 1.404566 2.409891 0.000000 10.542899 7.897402 8.672010 9.050742 9.130828 10.545040 10.092947 8.635473 10.069886 12.075320 10.357630 6.524869 8.732932 5.768995 6.156088 9.291209 3.796079 4.389693 4.894019 2.434369 1.393509 2.783709 0.000000 10.528500 7.869336 9.233757 9.869096 10.065016 10.293448 10.132630 8.843492 9.503459 11.784030 10.183137 6.526228 9.373228 6.163506 5.766021 10.314321 3.796213 4.889526 4.393879 2.434327 2.783580 1.393595 2.409525 0.000000 11.169964 8.494893 9.561726 10.053540 10.178239 11.041206 10.742632 9.356057 10.396574 12.561118 10.869674 7.117547 9.652429 6.537061 6.532039 10.382910 4.304075 5.169372 5.173911 2.819501 2.419121 2.419208 1.395495 1.395431 0.000000 2.072086 3.295890 2.570362 2.933529 4.282322 2.148360 1.096162 2.102857 3.491381 2.663763 2.705151 4.488960 3.528133 4.923868 5.625269 3.917746 7.191095 6.312334 6.866991 8.645087 9.309563 9.554183 10.690917 10.904922 11.427807 0.000000 3.330170 2.080212 2.061400 2.547217 4.206140 2.791012 2.158295 1.089167 3.448324 4.177727 2.638339 2.623858 3.315538 2.662221 3.939927 3.778156 4.979963 3.990942 4.929572 6.373656 7.014126 7.315764 8.370348 8.625209 9.099436 2.467236 0.000000 3.487241 2.485387 4.396254 5.392032 6.428798 2.190849 2.909996 2.959112 1.091153 3.473329 2.736571 3.107113 5.176744 4.071925 3.444676 6.462660 5.301047 5.059852 4.574433 6.649568 7.762514 7.066444 9.022139 8.431246 9.324893 3.875383 3.076309 0.000000 2.683501 3.055973 4.717648 5.835997 6.498082 2.185764 2.793158 3.480788 1.092739 2.803980 3.478318 4.091457 5.225262 5.275814 4.302345 6.739294 6.536687 6.369660 5.594545 7.926501 9.040277 8.340709 10.325516 9.719105 10.636834 3.783911 4.025090 1.769396 0.000000 3.982374 4.041458 5.624338 6.517404 7.650542 2.162853 3.512310 4.205022 1.094168 2.681628 2.785032 4.853908 6.432316 5.791949 5.137966 7.622606 7.030298 6.798876 6.254612 8.334000 9.481915 8.635292 10.710779 9.969708 10.937332 4.293452 4.319231 1.768558 1.768620 0.000000 2.653034 4.627612 5.167217 5.918200 6.764110 2.194787 2.777096 4.243382 2.750557 1.093466 3.472446 5.931151 5.762618 6.867421 6.537334 6.779612 8.641425 8.162242 7.885488 10.094424 11.062092 10.676320 12.407291 12.064899 12.873688 3.082120 4.747974 3.789148 2.602662 2.992075 0.000000 3.960563 5.228635 5.900959 6.477134 7.778719 2.172562 3.456169 4.752317 2.751378 1.093352 2.717707 6.353150 6.781264 7.120792 6.998114 7.549204 8.867425 8.340405 8.234403 10.256756 11.254524 10.754472 12.554386 12.108790 12.953203 3.653250 4.875423 3.727364 3.179100 2.469119 1.764460 0.000000 3.251498 4.992942 4.944082 5.303637 6.605792 2.189634 2.705355 4.139629 3.473919 1.094904 2.763768 6.234725 5.808562 6.855886 7.133200 6.272703 8.921296 8.192258 8.421111 10.365702 11.201523 11.072260 12.555211 12.440545 13.133143 2.412083 4.340452 4.337964 3.801002 3.707466 1.774135 1.770826 0.000000 4.193943 3.398072 4.098652 4.477840 6.274413 2.196929 2.869441 2.819056 2.742173 3.473195 1.093090 3.910511 5.328628 4.102284 4.873964 5.775983 5.957275 5.174755 5.801560 7.246684 8.078320 7.899851 9.340449 9.187498 9.847132 3.191483 2.135952 2.508635 3.744807 3.112091 4.343508 3.706120 3.798699 0.000000 4.070151 4.318581 4.232443 4.300151 6.235150 2.190167 2.717270 3.276311 3.480737 2.793507 1.094754 5.151755 5.486023 5.323053 6.255111 5.561410 7.456938 6.534735 7.307383 8.792432 9.514699 9.553415 10.812076 10.847045 11.429599 2.437860 2.784108 3.743176 4.336781 3.798960 3.808450 3.125057 2.607546 1.773540 0.000000 4.636994 4.676186 5.383075 5.751086 7.514672 2.167025 3.476246 4.099854 2.783765 2.684490 1.093549 5.417380 6.557894 5.807009 6.218539 7.024909 7.548594 6.880317 7.227930 8.827832 9.744066 9.347053 10.982325 10.632683 11.394385 3.662541 3.677114 3.102241 3.798555 2.606004 3.696195 2.439063 3.035337 1.762459 1.769213 0.000000 0.963668 3.656562 3.556638 4.393955 4.720991 2.800988 1.961938 3.184981 3.517970 2.722048 4.138361 5.031655 3.810150 5.919290 5.779928 4.957102 7.834472 7.268110 7.152347 9.316151 10.112292 10.105543 11.495060 11.489074 12.132229 2.208249 4.044340 4.175880 3.146472 4.321785 2.252819 3.769947 2.853381 4.712084 4.254697 4.863017 0.000000 3.041668 2.688355 2.131797 3.238835 2.154273 4.939175 3.554253 2.864858 5.180787 5.854208 5.815659 3.292598 1.077015 3.898272 3.994607 3.158389 5.487205 4.968614 5.041837 6.830904 7.329064 7.860868 8.676678 9.129757 9.499567 3.987764 3.796352 5.006858 4.865723 6.271828 5.688268 6.846716 6.058499 5.661315 5.981570 6.823648 3.732075 0.000000 4.934609 2.760755 2.698075 2.980705 4.109769 4.849429 4.115702 2.621549 5.113304 6.299435 4.634575 2.168045 3.481918 1.081176 3.409102 3.790386 3.409348 2.139409 3.869723 4.652549 5.036820 5.809826 6.386827 7.012988 7.266852 4.448852 2.170688 4.390766 5.565143 5.987701 6.775993 6.973184 6.501532 3.825379 4.796498 5.563408 5.771896 3.948076 0.000000 4.555017 2.525747 4.670437 5.915784 5.933631 4.944328 4.674145 3.929120 4.007664 6.190883 5.668570 2.143103 4.707638 3.392932 1.083470 6.503775 3.419613 3.859154 2.156175 4.672544 5.823715 5.069539 7.032947 6.422014 7.296092 5.696338 4.409321 3.263018 3.742901 4.774117 6.118900 6.707379 6.967542 5.165351 6.463376 6.275312 5.461553 4.072949 4.299147 0.000000 5.529550 5.419574 3.130621 2.099994 2.153870 6.593498 5.191295 4.492567 7.585328 7.358925 6.689944 5.774541 3.144223 5.328716 7.008557 1.078801 7.443320 6.275464 7.741216 8.567712 8.524321 9.886278 9.776618 10.984304 10.941916 4.697220 4.628858 7.447446 7.757567 8.566230 7.630250 8.339830 6.962347 6.537739 6.183055 7.755076 5.840158 4.171500 4.520053 7.541384 0.000000 7.122656 4.586351 4.988314 5.226737 5.899756 6.952506 6.414745 4.923441 6.862264 8.472454 6.633318 3.378912 5.426941 2.134468 3.859274 5.741657 2.155084 1.083683 3.389729 2.727665 2.777732 3.996079 4.044047 4.961117 4.987582 6.855192 4.483199 5.914733 7.293605 7.610283 8.936142 9.025223 8.792313 5.648122 6.926609 7.388892 8.024118 5.677552 2.434113 4.942566 6.295492 0.000000 6.894973 4.476429 6.296460 7.325318 7.295989 7.056411 6.818120 5.754129 6.123789 8.430479 7.429428 3.385167 6.296463 3.872320 2.133639 7.813694 2.160649 3.389596 1.083724 2.734444 4.002063 2.785837 4.968181 4.052410 4.995621 7.753112 5.928176 5.173802 6.058999 6.739961 8.486626 8.862127 9.178922 6.664197 8.203993 7.977676 7.834297 5.777234 4.953269 2.468848 8.729818 4.296871 0.000000 8.824099 6.278060 6.702176 6.994921 7.054253 9.007366 8.362511 6.852692 8.753212 10.518802 8.857738 4.974281 6.749399 4.039788 4.954671 7.170598 2.724219 2.775945 3.993268 2.157589 1.083998 3.396085 2.144820 3.867398 3.396329 8.862849 6.617700 7.776001 9.010204 9.523679 10.854568 11.110498 10.890110 7.892666 9.192142 9.615230 9.750602 6.813975 4.520646 5.944820 7.634629 2.329072 4.481536 0.000000 8.796574 6.216001 7.928755 8.745761 9.048876 8.464055 8.444121 7.307052 7.532937 9.904744 8.473629 4.978113 8.145629 4.966085 4.039882 9.339135 2.725299 3.990410 2.779536 2.158102 3.396466 1.084084 3.867609 2.144571 3.396208 9.311086 7.168086 6.478244 7.713245 7.950628 10.139829 10.180159 10.644652 7.547893 9.249420 8.868404 9.740985 7.810548 5.941411 4.559984 10.149495 4.477763 2.337351 4.298934 0.000000 11.221226 8.621976 9.163165 9.419887 9.438089 11.295906 10.758162 9.263804 10.919789 12.825320 11.069921 7.272475 9.183598 6.405286 7.020025 9.558517 4.660045 5.054502 5.817648 3.411917 2.147388 3.868132 1.084461 3.394856 2.154150 11.283978 8.978590 9.888406 11.186689 11.596764 13.174562 13.343546 13.242079 10.052614 11.445498 11.734413 12.160050 9.197026 6.903291 7.926622 9.938984 4.545441 5.951582 2.461591 4.952062 0.000000 11.197668 8.576103 10.093976 10.784547 11.003706 10.871868 10.823195 9.606018 9.971980 12.330598 10.772994 7.274521 10.248802 7.028234 6.403988 11.274793 4.660151 5.813197 5.058158 3.411809 3.868008 2.147335 3.394919 1.084465 2.154170 11.641545 9.395890 8.908274 10.171871 10.349371 12.593871 12.585045 13.045162 9.793152 11.499628 11.140368 12.150482 9.951055 7.910234 6.943709 11.977858 5.944969 4.553438 4.951855 2.460905 4.295146 0.000000 12.253034 9.578938 10.622276 11.082520 11.184905 12.108127 11.823703 10.434059 11.449484 13.628322 11.908657 8.201670 10.697889 7.604883 7.600318 11.384364 5.388200 6.228932 6.233553 3.903626 3.402305 3.402423 2.156262 2.156265 1.084125 12.502145 10.161096 10.373902 11.692738 11.964413 13.946631 14.002877 14.202662 10.876044 12.464798 12.410422 13.215438 10.546653 8.307825 8.339037 11.906614 5.984261 5.992492 4.290954 4.290757 2.486028 2.486174 0.000000 C20H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9064,-.1884,-1.3734;1.3021,-.3349,-.6674;2.232,1.6913,.0419;2.5062,2.5417,1.0667;2.1939,3.685,-.8593;3.7855,-1.8376,.4929;3.603,-.3673,.0151;2.2111,.2326,.2445;2.9087,-2.8317,-.2858;5.2685,-2.2015,.2806;3.4676,-1.9313,1.996;-.0561,-.2561,-.4261;2.0538,2.385,-1.094;-.6386,.4628,.6167;-.858,-.9597,-1.3265;2.4733,3.7223,.4733;-2.8544,-.2396,-.1343;-2.0267,.4605,.7525;-2.238,-.9498,-1.1789;-4.3307,-.23,.0223;-5.003,.9248,.4549;-5.0937,-1.3757,-.2572;-6.3884,.933,.6046;-6.4794,-1.3664,-.1098;-7.1341,-.2124,.3226;4.2806,.2493,.617;1.9104,.0743,1.2793;1.8477,-2.6865,-.0764;3.0608,-2.7352,-1.3636;3.1744,-3.8534,.002;5.5384,-2.1938,-.779;5.4636,-3.2068,.6638;5.9264,-1.5036,.8087;2.403,-1.7893,2.1996;4.0298,-1.1879,2.5702;3.7427,-2.922,2.3686;4.8644,-.1593,-1.4731;1.8173,1.9206,-2.0365;-.0432,1.0194,1.3271;-.3875,-1.5025,-2.1376;2.6503,4.6362,1.0185;-2.4642,1.0083,1.5789;-2.8446,-1.4888,-1.8972;-4.4403,1.8286,.6587;-4.5989,-2.2865,-.5747;-6.8864,1.8383,.9339;-7.0471,-2.2649,-.3254;-8.212,-.2056,.4383; 0.4068625 0.1027034 0.0889033 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= 688 RedAO= T EigKep= 1.16D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.13D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03115837560 -1091.03115838 1 1.086280755935e+03 -6.788541299094e+03 2.486364258747e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. PT1285.100S Mon Jul 5 03:02:55 2021 -19.17252 -19.13322 -14.40711 -14.35020 -14.31746 -10.28581 -10.24528 -10.24504 -10.23298 -10.22699 -10.18935 -10.18683 -10.18464 -10.18102 -10.18053 -10.18031 -10.17769 -10.17557 -10.17551 -10.17488 -10.17482 -10.17403 -10.15193 -10.15080 -10.14712 -1.10782 -1.07996 -1.03450 -0.91406 -0.87663 -0.85863 -0.84779 -0.82067 -0.78680 -0.76199 -0.75460 -0.74798 -0.71937 -0.68115 -0.68079 -0.66603 -0.64763 -0.63059 -0.62762 -0.60451 -0.59541 -0.58445 -0.56538 -0.55618 -0.53746 -0.52849 -0.50577 -0.49590 -0.48697 -0.48042 -0.47633 -0.45586 -0.45260 -0.44735 -0.44345 -0.43726 -0.43393 -0.42941 -0.42842 -0.42192 -0.41940 -0.40990 -0.39243 -0.38512 -0.38103 -0.37531 -0.37331 -0.36397 -0.35954 -0.35322 -0.35251 -0.34911 -0.34648 -0.34180 -0.33567 -0.32523 -0.32077 -0.30735 -0.29859 -0.28301 -0.28032 -0.27416 -0.26523 -0.26059 -0.22477 -0.03867 -0.02420 -0.01700 -0.01407 0.00271 0.00964 0.01242 0.02001 0.02129 0.02207 0.02794 0.03163 0.03728 0.03890 0.04090 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0.42048 0.42446 0.42870 0.43749 0.44044 0.45224 0.45839 0.46298 0.46916 0.48060 0.48499 0.48929 0.50171 0.51084 0.51288 0.51862 0.52306 0.52529 0.53395 0.53913 0.54363 0.54785 0.54996 0.55398 0.56089 0.56439 0.57080 0.57763 0.58208 0.58737 0.59042 0.59182 0.59340 0.60493 0.60552 0.61062 0.61274 0.61617 0.61923 0.62272 0.62793 0.62829 0.63524 0.64615 0.64845 0.65191 0.65819 0.66462 0.66853 0.67799 0.68048 0.68295 0.68693 0.69100 0.69459 0.69897 0.70338 0.70795 0.70976 0.71234 0.71438 0.72293 0.72343 0.72763 0.73032 0.73442 0.73816 0.74221 0.74616 0.74973 0.75165 0.76287 0.76577 0.77047 0.77972 0.78267 0.79072 0.79610 0.80356 0.80930 0.81226 0.82459 0.82774 0.82911 0.83699 0.83882 0.84521 0.85490 0.85601 0.85847 0.86595 0.87377 0.87846 0.88727 0.89140 0.89783 0.90287 0.90740 0.91346 0.91900 0.92494 0.93576 0.94046 0.94997 0.95485 0.96905 0.97318 0.98019 0.98879 0.99852 1.00205 1.00998 1.01260 1.02148 1.03151 1.03795 1.04336 1.05333 1.06190 1.06536 1.07110 1.07281 1.08171 1.08624 1.10157 1.10685 1.11629 1.11906 1.13135 1.14247 1.14806 1.15063 1.16538 1.16868 1.17079 1.18214 1.18897 1.19328 1.20522 1.22248 1.22941 1.25573 1.26361 1.28533 1.30012 1.31799 1.32239 1.32456 1.33011 1.33523 1.35149 1.36001 1.36765 1.38301 1.39635 1.40384 1.42582 1.45488 1.46493 1.47165 1.47744 1.48829 1.49171 1.49494 1.50087 1.50603 1.51459 1.52037 1.52763 1.53370 1.54066 1.54751 1.54964 1.55403 1.55692 1.56607 1.57448 1.57599 1.58148 1.58461 1.59327 1.59656 1.60532 1.61324 1.62189 1.62963 1.63940 1.64126 1.64615 1.65547 1.66100 1.67001 1.67434 1.68126 1.68525 1.68697 1.69265 1.70888 1.72140 1.72285 1.73656 1.74358 1.74541 1.75200 1.75347 1.76126 1.76214 1.76689 1.77875 1.78165 1.78590 1.78968 1.79910 1.80710 1.81141 1.81664 1.82659 1.83785 1.84295 1.85154 1.85909 1.86293 1.87103 1.87693 1.90916 1.91199 1.91406 1.91913 1.93126 1.93482 1.94543 1.95171 1.95435 1.96370 1.96631 1.98609 1.99435 2.00106 2.01110 2.01281 2.01756 2.02789 2.03123 2.04134 2.05012 2.05833 2.05993 2.07895 2.08583 2.09663 2.09969 2.10629 2.11538 2.12074 2.13506 2.14639 2.16189 2.16708 2.19442 2.19934 2.22290 2.23418 2.24011 2.24343 2.25167 2.26447 2.27995 2.30237 2.32346 2.32747 2.33967 2.34859 2.35152 2.38060 2.39424 2.39957 2.40468 2.42204 2.42786 2.43210 2.43514 2.44268 2.44811 2.45187 2.45859 2.46711 2.47246 2.48681 2.52466 2.53304 2.54120 2.54777 2.55034 2.56297 2.58104 2.58627 2.59535 2.61030 2.61395 2.62700 2.63754 2.64446 2.64520 2.64871 2.67058 2.67607 2.67932 2.68313 2.68963 2.69493 2.69872 2.70527 2.72102 2.72854 2.73262 2.73478 2.74151 2.74442 2.75601 2.76317 2.77081 2.77566 2.78301 2.79514 2.80426 2.80775 2.81056 2.82308 2.82699 2.83098 2.83578 2.84438 2.85192 2.85536 2.86897 2.87789 2.87985 2.89707 2.90390 2.91756 2.93370 2.93512 2.93887 2.94988 2.96037 2.97578 2.97685 2.99832 3.00988 3.02107 3.04067 3.04547 3.04831 3.08112 3.08884 3.09967 3.11336 3.12342 3.13302 3.16839 3.17618 3.19573 3.20157 3.20458 3.21869 3.23485 3.25935 3.27214 3.28892 3.31525 3.34241 3.34699 3.36747 3.38042 3.39775 3.42182 3.47552 3.50046 3.52431 3.53126 3.53753 3.57948 3.59652 3.63478 3.65190 3.65842 3.67518 3.68860 3.71618 3.79331 3.80045 3.80286 3.80838 3.82132 3.83661 3.84709 3.86725 3.87483 3.91434 3.93672 3.97612 3.98760 3.99745 4.04271 4.04626 4.09620 4.14705 4.15535 4.16599 4.18069 4.20255 4.23085 4.26207 4.29135 4.29863 4.36487 4.46875 4.51586 4.64917 4.80059 4.83202 4.86868 5.06650 5.14719 5.17721 5.44265 5.46525 5.48197 5.67895 5.85496 23.59099 23.73516 23.78960 23.80887 23.83162 23.93331 23.94885 23.95750 23.96284 23.96750 23.97499 23.98831 23.99567 24.01515 24.04326 24.07598 24.09778 24.11054 24.18300 24.19545 35.49516 35.54324 35.67644 49.95597 49.99495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.346194 0.096421 0.279699 -0.111349 -0.243806 0.641137 -0.384074 -0.753080 -0.615135 -0.557107 -0.637808 0.169318 0.010868 -0.376331 -0.279735 -0.025974 0.814558 -0.545363 -0.316774 1.265342 -0.581191 -0.637603 -0.348297 -0.278445 -0.288665 0.204682 0.227248 0.161962 0.163627 0.154271 0.154649 0.160383 0.155078 0.157870 0.161095 0.160312 0.315392 0.204453 0.176141 0.166798 0.179729 0.164085 0.164553 0.163587 0.162078 0.163940 0.163794 0.163861 -0.00000 1.6129 -4.0165 2.2697 4.8873 -122.2492 -158.0542 -153.5334 -9.3534 3.8001 9.4781 22.3630 -13.4419 -8.9212 -9.3534 3.8001 9.4781 68.0636 -54.3981 -16.9382 -29.8928 -36.0526 9.2027 20.3549 -10.7406 34.8031 -16.8016 -11229.5054 -3058.3694 -860.1984 -36.0051 -190.1309 -81.1953 210.6394 -22.1418 15.9291 -2522.8099 -2415.2565 -664.3992 123.5732 97.4120 -34.0302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-07-05T00:00:00.000 0 Wavefunction bitertanol_RS CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0311584 RMSD=3.011e-09 Dipole=0.641559,1.5612576,-0.9208769 Quadrupole=16.7089619,-9.9554769,-6.753485,6.7035321,-3.0989391,7.0464445 PG=C01 [X(C20H23N3O2)] 0 3.9944272285 0.2026024921 1.3375433475 0 1.384111408 0.3682743746 0.6584475985 0 2.2841708368 -1.6771915355 -0.0341233968 0 2.5376828145 -2.5439361961 -1.0504018495 0 2.2345575774 -3.6583201409 0.8939290426 0 3.870540092 1.8282095341 -0.5491090565 0 3.6775380081 0.3664969914 -0.0498581045 0 2.2766924574 -0.2211587332 -0.255847353 0 3.0132699984 2.8420803941 0.2259101816 0 5.3595950255 2.1787165085 -0.3581265264 0 3.5367827215 1.9056234953 -2.0497585346 0 0.0225360452 0.3011105963 0.4331748567 0 2.1111483871 -2.3538841798 1.1128466432 0 -0.5793129791 -0.4250198744 -0.5934663962 0 -0.761509843 1.025235168 1.3329920554 0 2.4986162325 -3.716183758 -0.4410386142 0 -2.7788303853 0.3113838884 0.1726150832 0 -1.9687477977 -0.4092973868 -0.7138915143 0 -2.1431735697 1.0285007317 1.2007636981 0 -4.2567710372 0.3159471047 0.0324949218 0 -4.9463318447 -0.8370846675 -0.3772831367 0 -5.0042170267 1.4734511611 0.3051012485 0 -6.3333463087 -0.8320848721 -0.5115734254 0 -6.3915438237 1.4773759549 0.1731269525 0 -7.0633911609 0.3249829135 -0.2365538013 0 4.3416312578 -0.265390011 -0.6509162281 0 1.966170637 -0.0731808623 -1.2892707675 0 1.9485126025 2.7057591255 0.0301458704 0 3.1763058196 2.75812051 1.3031513476 0 3.2867708473 3.8568858816 -0.0783441741 0 5.6413028537 2.1819756272 0.6984233735 0 5.5613071938 3.176618348 -0.7567766598 0 6.0039900471 1.4667530372 -0.884127697 0 2.4685683154 1.7725438034 -2.2396336895 0 4.0845240045 1.1485617487 -2.6201288625 0 3.8184057836 2.8881880447 -2.4384807108 0 4.9531719056 0.1643403479 1.4269940922 0 1.8902764585 -1.8744956082 2.0516563698 0 0.0021157681 -0.9974051286 -1.3028722043 0 -0.2761960733 1.5735355211 2.1315808578 0 2.6596211362 -4.6390664269 -0.9759940801 0 -2.4213187942 -0.9631283847 -1.5280292548 0 -2.7358128707 1.5835392603 1.9185168279 0 -4.395729761 -1.7496018652 -0.5752780027 0 -4.4961031855 2.3829402308 0.6049156981 0 -6.8447573771 -1.7361571764 -0.8232919225 0 -6.9469831667 2.3848438665 0.3830176135 0 -8.1425363081 0.3285001528 -0.3402831092 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9944,.2026,1.3375;1.3841,.3683,.6584;2.2842,-1.6772,-.0341;2.5377,-2.5439,-1.0504;2.2346,-3.6583,.8939;3.8705,1.8282,-.5491;3.6775,.3665,-.0499;2.2767,-.2212,-.2558;3.0133,2.8421,.2259;5.3596,2.1787,-.3581;3.5368,1.9056,-2.0498;.0225,.3011,.4332;2.1111,-2.3539,1.1128;-.5793,-.425,-.5935;-.7615,1.0252,1.333;2.4986,-3.7162,-.441;-2.7788,.3114,.1726;-1.9687,-.4093,-.7139;-2.1432,1.0285,1.2008;-4.2568,.3159,.0325;-4.9463,-.8371,-.3773;-5.0042,1.4735,.3051;-6.3333,-.8321,-.5116;-6.3915,1.4774,.1731;-7.0634,.325,-.2366;4.3416,-.2654,-.6509;1.9662,-.0732,-1.2893;1.9485,2.7058,.0301;3.1763,2.7581,1.3032;3.2868,3.8569,-.0783;5.6413,2.182,.6984;5.5613,3.1766,-.7568;6.004,1.4668,-.8841;2.4686,1.7725,-2.2396;4.0845,1.1486,-2.6201;3.8184,2.8882,-2.4385;4.9532,.1643,1.427;1.8903,-1.8745,2.0517;.0021,-.9974,-1.3029;-.2762,1.5735,2.1316;2.6596,-4.6391,-.976;-2.4213,-.9631,-1.528;-2.7358,1.5835,1.9185;-4.3957,-1.7496,-.5753;-4.4961,2.3829,.6049;-6.8448,-1.7362,-.8233;-6.947,2.3848,.383;-8.1425,.3285,-.3403; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF61/op #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 bitertanol_RS CONF61 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 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.9068961823 48 48 48 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 -0.0520209584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.702289 0.000000 2.887918 2.339592 0.000000 3.920186 3.568174 1.359535 0.000000 4.266223 4.122156 2.188290 2.261451 0.000000 2.493472 3.126009 3.881960 4.598202 5.904304 0.000000 1.432537 2.400314 2.473536 3.281917 4.378593 1.556633 0.000000 2.380983 1.407149 1.472837 2.468750 3.624616 2.612712 1.533016 0.000000 3.027415 2.993487 4.585087 5.555568 6.580870 1.537368 2.577948 3.187173 0.000000 2.940069 4.485041 4.942797 5.544897 6.738286 1.541627 2.491683 3.908216 2.507268 0.000000 3.818839 3.785739 4.297486 4.668565 6.427951 1.539265 2.527513 3.054365 2.515887 2.501768 0.000000 4.074740 1.381719 3.040894 4.076917 4.558775 4.254885 3.687362 2.414278 3.929882 5.712772 4.592314 0.000000 3.183214 2.853981 1.342904 2.213074 1.328423 4.831921 3.347526 2.539537 5.347759 5.767204 5.493442 3.445759 0.000000 5.004179 2.460008 3.174955 3.796612 4.537008 4.988006 4.363804 2.883108 4.924629 6.488872 4.949235 1.394088 3.724326 0.000000 4.826560 2.343139 4.295147 5.413338 5.577176 5.063888 4.695887 3.648093 4.333073 6.454326 5.540163 1.395978 4.440617 2.418197 0.000000 4.556061 4.374219 2.090229 1.321747 1.362062 5.712631 4.267454 3.506957 6.612149 6.553009 5.938896 4.799362 2.102511 4.508730 6.021350 0.000000 6.873566 4.191581 5.443451 6.157429 6.435286 6.858263 6.460435 5.101519 6.321051 8.366755 6.882406 2.813477 5.647971 2.442754 2.434264 6.667032 0.000000 6.335792 3.705347 4.489650 4.997783 5.550587 6.255467 5.737886 4.274221 6.022889 7.780038 6.119989 2.405338 4.874827 1.394732 2.775795 5.564826 1.400539 0.000000 6.194430 3.629290 5.333582 6.304004 6.420667 6.313980 5.990241 4.818566 5.552326 7.748850 6.602813 2.410101 5.435762 2.788843 1.387980 6.837672 1.405491 2.400748 0.000000 8.354536 5.675747 6.838199 7.450919 7.659910 8.287242 7.934897 6.561842 7.698848 9.802907 8.222064 4.298050 6.988960 3.803230 3.796213 7.881470 1.484575 2.513588 2.517912 0.000000 9.162901 6.526878 7.287229 7.705641 7.819241 9.212521 8.713607 7.250255 8.789503 10.738135 9.070990 5.161587 7.370834 4.391741 4.889377 7.982514 2.513848 3.026931 3.718647 1.404598 0.000000 9.146398 6.492843 7.947466 8.651996 8.892787 8.922827 8.759236 7.496533 8.133850 10.408932 8.870221 5.163238 8.119690 4.898101 4.388396 9.153226 2.514020 3.714453 3.030802 1.404566 2.409891 0.000000 10.542899 7.897402 8.672010 9.050742 9.130828 10.545040 10.092947 8.635473 10.069886 12.075320 10.357630 6.524869 8.732932 5.768995 6.156088 9.291209 3.796079 4.389693 4.894019 2.434369 1.393509 2.783709 0.000000 10.528500 7.869336 9.233757 9.869096 10.065016 10.293448 10.132630 8.843492 9.503459 11.784030 10.183137 6.526228 9.373228 6.163506 5.766021 10.314321 3.796213 4.889526 4.393879 2.434327 2.783580 1.393595 2.409525 0.000000 11.169964 8.494893 9.561726 10.053540 10.178239 11.041206 10.742632 9.356057 10.396574 12.561118 10.869674 7.117547 9.652429 6.537061 6.532039 10.382910 4.304075 5.169372 5.173911 2.819501 2.419121 2.419208 1.395495 1.395431 0.000000 2.072086 3.295890 2.570362 2.933529 4.282322 2.148360 1.096162 2.102857 3.491381 2.663763 2.705151 4.488960 3.528133 4.923868 5.625269 3.917746 7.191095 6.312334 6.866991 8.645087 9.309563 9.554183 10.690917 10.904922 11.427807 0.000000 3.330170 2.080212 2.061400 2.547217 4.206140 2.791012 2.158295 1.089167 3.448324 4.177727 2.638339 2.623858 3.315538 2.662221 3.939927 3.778156 4.979963 3.990942 4.929572 6.373656 7.014126 7.315764 8.370348 8.625209 9.099436 2.467236 0.000000 3.487241 2.485387 4.396254 5.392032 6.428798 2.190849 2.909996 2.959112 1.091153 3.473329 2.736571 3.107113 5.176744 4.071925 3.444676 6.462660 5.301047 5.059852 4.574433 6.649568 7.762514 7.066444 9.022139 8.431246 9.324893 3.875383 3.076309 0.000000 2.683501 3.055973 4.717648 5.835997 6.498082 2.185764 2.793158 3.480788 1.092739 2.803980 3.478318 4.091457 5.225262 5.275814 4.302345 6.739294 6.536687 6.369660 5.594545 7.926501 9.040277 8.340709 10.325516 9.719105 10.636834 3.783911 4.025090 1.769396 0.000000 3.982374 4.041458 5.624338 6.517404 7.650542 2.162853 3.512310 4.205022 1.094168 2.681628 2.785032 4.853908 6.432316 5.791949 5.137966 7.622606 7.030298 6.798876 6.254612 8.334000 9.481915 8.635292 10.710779 9.969708 10.937332 4.293452 4.319231 1.768558 1.768620 0.000000 2.653034 4.627612 5.167217 5.918200 6.764110 2.194787 2.777096 4.243382 2.750557 1.093466 3.472446 5.931151 5.762618 6.867421 6.537334 6.779612 8.641425 8.162242 7.885488 10.094424 11.062092 10.676320 12.407291 12.064899 12.873688 3.082120 4.747974 3.789148 2.602662 2.992075 0.000000 3.960563 5.228635 5.900959 6.477134 7.778719 2.172562 3.456169 4.752317 2.751378 1.093352 2.717707 6.353150 6.781264 7.120792 6.998114 7.549204 8.867425 8.340405 8.234403 10.256756 11.254524 10.754472 12.554386 12.108790 12.953203 3.653250 4.875423 3.727364 3.179100 2.469119 1.764460 0.000000 3.251498 4.992942 4.944082 5.303637 6.605792 2.189634 2.705355 4.139629 3.473919 1.094904 2.763768 6.234725 5.808562 6.855886 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9064,-.1884,-1.3734;1.3021,-.3349,-.6674;2.232,1.6913,.0419;2.5062,2.5417,1.0667;2.1939,3.685,-.8593;3.7855,-1.8376,.4929;3.603,-.3673,.0151;2.2111,.2326,.2445;2.9087,-2.8317,-.2858;5.2685,-2.2015,.2806;3.4676,-1.9313,1.996;-.0561,-.2561,-.4261;2.0538,2.385,-1.094;-.6386,.4628,.6167;-.858,-.9597,-1.3265;2.4733,3.7223,.4733;-2.8544,-.2396,-.1343;-2.0267,.4605,.7525;-2.238,-.9498,-1.1789;-4.3307,-.23,.0223;-5.003,.9248,.4549;-5.0937,-1.3757,-.2572;-6.3884,.933,.6046;-6.4794,-1.3664,-.1098;-7.1341,-.2124,.3226;4.2806,.2493,.617;1.9104,.0743,1.2793;1.8477,-2.6865,-.0764;3.0608,-2.7352,-1.3636;3.1744,-3.8534,.002;5.5384,-2.1938,-.779;5.4636,-3.2068,.6638;5.9264,-1.5036,.8087;2.403,-1.7893,2.1996;4.0298,-1.1879,2.5702;3.7427,-2.922,2.3686;4.8644,-.1593,-1.4731;1.8173,1.9206,-2.0365;-.0432,1.0194,1.3271;-.3875,-1.5025,-2.1376;2.6503,4.6362,1.0185;-2.4642,1.0083,1.5789;-2.8446,-1.4888,-1.8972;-4.4403,1.8286,.6587;-4.5989,-2.2865,-.5747;-6.8864,1.8383,.9339;-7.0471,-2.2649,-.3254;-8.212,-.2056,.4383; 0.4068625 0.1027034 0.0889033 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= 688 RedAO= T EigKep= 1.16D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.13D-07 NBFU= 685 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= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03115837560 -1091.03115838 1 1.086280755935e+03 -6.788541299094e+03 2.486364258747e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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 4.5879 270.24 0.7346 0.000 90 91 0.69798 -1090.86255646 2 Singlet-A 4.6882 264.46 0.0160 0.000 88 91 0.22246 89 91 -0.14274 90 92 0.64085 3 Singlet-A 4.8525 255.50 0.0074 0.000 88 91 -0.17781 89 91 -0.31004 90 93 0.58795 4 Singlet-A 5.1312 241.63 0.0003 0.000 90 93 0.11092 90 94 0.68424 5 Singlet-A 5.4680 226.75 0.0469 0.000 87 93 -0.20917 89 91 0.53303 90 92 0.13348 90 93 0.29516 90 95 0.18201 90 96 -0.10465 6 Singlet-A 5.5741 222.43 0.0076 0.000 88 91 0.29417 89 91 -0.14433 90 92 -0.13475 90 95 0.50927 90 96 -0.30047 7 Singlet-A 5.6645 218.88 0.0911 0.000 87 92 -0.22922 88 91 0.51068 90 92 -0.16560 90 93 0.18531 90 95 -0.29722 8 Singlet-A 5.7112 217.09 0.0054 0.000 87 91 0.51726 89 92 0.10737 90 97 0.45096 9 Singlet-A 5.8115 213.34 0.0239 0.000 88 92 0.11271 89 92 0.65913 89 93 -0.12165 90 97 -0.15911 10 Singlet-A 5.8428 212.20 0.0029 0.000 90 95 0.30024 90 96 0.60807 PT58258.100S Mon Jul 5 05:04:25 2021 -19.17252 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2.16189 2.16708 2.19442 2.19934 2.22290 2.23418 2.24011 2.24343 2.25167 2.26447 2.27995 2.30237 2.32346 2.32747 2.33967 2.34859 2.35152 2.38060 2.39424 2.39957 2.40468 2.42204 2.42786 2.43210 2.43514 2.44268 2.44811 2.45187 2.45859 2.46711 2.47246 2.48681 2.52466 2.53304 2.54120 2.54777 2.55034 2.56297 2.58104 2.58627 2.59535 2.61030 2.61395 2.62700 2.63754 2.64446 2.64520 2.64871 2.67058 2.67607 2.67932 2.68313 2.68963 2.69493 2.69872 2.70527 2.72102 2.72854 2.73262 2.73478 2.74151 2.74442 2.75601 2.76317 2.77081 2.77566 2.78301 2.79514 2.80426 2.80775 2.81056 2.82308 2.82699 2.83098 2.83578 2.84438 2.85192 2.85536 2.86897 2.87789 2.87985 2.89707 2.90390 2.91756 2.93370 2.93512 2.93887 2.94988 2.96037 2.97578 2.97685 2.99832 3.00988 3.02107 3.04067 3.04547 3.04831 3.08112 3.08884 3.09967 3.11336 3.12342 3.13302 3.16839 3.17618 3.19573 3.20157 3.20458 3.21869 3.23485 3.25935 3.27214 3.28892 3.31525 3.34241 3.34699 3.36747 3.38042 3.39775 3.42182 3.47552 3.50046 3.52431 3.53126 3.53753 3.57948 3.59652 3.63478 3.65190 3.65842 3.67518 3.68860 3.71618 3.79331 3.80045 3.80286 3.80838 3.82132 3.83661 3.84709 3.86725 3.87483 3.91434 3.93672 3.97612 3.98760 3.99745 4.04271 4.04626 4.09620 4.14705 4.15535 4.16599 4.18069 4.20255 4.23085 4.26207 4.29135 4.29863 4.36487 4.46875 4.51586 4.64917 4.80059 4.83202 4.86868 5.06650 5.14719 5.17721 5.44265 5.46525 5.48197 5.67895 5.85496 23.59099 23.73516 23.78960 23.80887 23.83162 23.93331 23.94885 23.95750 23.96284 23.96750 23.97499 23.98831 23.99567 24.01515 24.04326 24.07598 24.09778 24.11054 24.18300 24.19545 35.49516 35.54324 35.67644 49.95597 49.99495 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.346194 0.096421 0.279699 -0.111349 -0.243806 0.641137 -0.384074 -0.753080 -0.615135 -0.557107 -0.637808 0.169318 0.010868 -0.376331 -0.279735 -0.025974 0.814558 -0.545363 -0.316774 1.265342 -0.581191 -0.637603 -0.348297 -0.278445 -0.288665 0.204682 0.227248 0.161962 0.163627 0.154271 0.154649 0.160383 0.155078 0.157870 0.161095 0.160312 0.315392 0.204453 0.176141 0.166798 0.179729 0.164085 0.164553 0.163587 0.162078 0.163940 0.163794 0.163861 0.00000 1.6129 -4.0165 2.2697 4.8873 -122.2492 -158.0542 -153.5334 -9.3534 3.8001 9.4781 22.3630 -13.4419 -8.9212 -9.3534 3.8001 9.4781 68.0636 -54.3981 -16.9382 -29.8928 -36.0526 9.2027 20.3549 -10.7406 34.8031 -16.8016 -11229.5054 -3058.3694 -860.1984 -36.0051 -190.1309 -81.1953 210.6394 -22.1418 15.9291 -2522.8099 -2415.2565 -664.3992 123.5732 97.4120 -34.0302 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-07-05T00:00:00.000 0 Electronic spectrum bitertanol_RS CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0311584 RMSD=2.727e-09 PG=C01 [X(C20H23N3O2)] 0 3.9944272285 0.2026024921 1.3375433475 0 1.384111408 0.3682743746 0.6584475985 0 2.2841708368 -1.6771915355 -0.0341233968 0 2.5376828145 -2.5439361961 -1.0504018495 0 2.2345575774 -3.6583201409 0.8939290426 0 3.870540092 1.8282095341 -0.5491090565 0 3.6775380081 0.3664969914 -0.0498581045 0 2.2766924574 -0.2211587332 -0.255847353 0 3.0132699984 2.8420803941 0.2259101816 0 5.3595950255 2.1787165085 -0.3581265264 0 3.5367827215 1.9056234953 -2.0497585346 0 0.0225360452 0.3011105963 0.4331748567 0 2.1111483871 -2.3538841798 1.1128466432 0 -0.5793129791 -0.4250198744 -0.5934663962 0 -0.761509843 1.025235168 1.3329920554 0 2.4986162325 -3.716183758 -0.4410386142 0 -2.7788303853 0.3113838884 0.1726150832 0 -1.9687477977 -0.4092973868 -0.7138915143 0 -2.1431735697 1.0285007317 1.2007636981 0 -4.2567710372 0.3159471047 0.0324949218 0 -4.9463318447 -0.8370846675 -0.3772831367 0 -5.0042170267 1.4734511611 0.3051012485 0 -6.3333463087 -0.8320848721 -0.5115734254 0 -6.3915438237 1.4773759549 0.1731269525 0 -7.0633911609 0.3249829135 -0.2365538013 0 4.3416312578 -0.265390011 -0.6509162281 0 1.966170637 -0.0731808623 -1.2892707675 0 1.9485126025 2.7057591255 0.0301458704 0 3.1763058196 2.75812051 1.3031513476 0 3.2867708473 3.8568858816 -0.0783441741 0 5.6413028537 2.1819756272 0.6984233735 0 5.5613071938 3.176618348 -0.7567766598 0 6.0039900471 1.4667530372 -0.884127697 0 2.4685683154 1.7725438034 -2.2396336895 0 4.0845240045 1.1485617487 -2.6201288625 0 3.8184057836 2.8881880447 -2.4384807108 0 4.9531719056 0.1643403479 1.4269940922 0 1.8902764585 -1.8744956082 2.0516563698 0 0.0021157681 -0.9974051286 -1.3028722043 0 -0.2761960733 1.5735355211 2.1315808578 0 2.6596211362 -4.6390664269 -0.9759940801 0 -2.4213187942 -0.9631283847 -1.5280292548 0 -2.7358128707 1.5835392603 1.9185168279 0 -4.395729761 -1.7496018652 -0.5752780027 0 -4.4961031855 2.3829402308 0.6049156981 0 -6.8447573771 -1.7361571764 -0.8232919225 0 -6.9469831667 2.3848438665 0.3830176135 0 -8.1425363081 0.3285001528 -0.3402831092 Gaussian 16 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] 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 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9944,.2026,1.3375;1.3841,.3683,.6584;2.2842,-1.6772,-.0341;2.5377,-2.5439,-1.0504;2.2346,-3.6583,.8939;3.8705,1.8282,-.5491;3.6775,.3665,-.0499;2.2767,-.2212,-.2558;3.0133,2.8421,.2259;5.3596,2.1787,-.3581;3.5368,1.9056,-2.0498;.0225,.3011,.4332;2.1111,-2.3539,1.1128;-.5793,-.425,-.5935;-.7615,1.0252,1.333;2.4986,-3.7162,-.441;-2.7788,.3114,.1726;-1.9687,-.4093,-.7139;-2.1432,1.0285,1.2008;-4.2568,.3159,.0325;-4.9463,-.8371,-.3773;-5.0042,1.4735,.3051;-6.3333,-.8321,-.5116;-6.3915,1.4774,.1731;-7.0634,.325,-.2366;4.3416,-.2654,-.6509;1.9662,-.0732,-1.2893;1.9485,2.7058,.0301;3.1763,2.7581,1.3032;3.2868,3.8569,-.0783;5.6413,2.182,.6984;5.5613,3.1766,-.7568;6.004,1.4668,-.8841;2.4686,1.7725,-2.2396;4.0845,1.1486,-2.6201;3.8184,2.8882,-2.4385;4.9532,.1643,1.427;1.8903,-1.8745,2.0517;.0021,-.9974,-1.3029;-.2762,1.5735,2.1316;2.6596,-4.6391,-.976;-2.4213,-.9631,-1.528;-2.7358,1.5835,1.9185;-4.3957,-1.7496,-.5753;-4.4961,2.3829,.6049;-6.8448,-1.7362,-.8233;-6.947,2.3848,.383;-8.1425,.3285,-.3403; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF61/op #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 bitertanol_RS CONF61 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 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 90 90 2124.9068961823 48 48 48 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 -0.0520209584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.702289 0.000000 2.887918 2.339592 0.000000 3.920186 3.568174 1.359535 0.000000 4.266223 4.122156 2.188290 2.261451 0.000000 2.493472 3.126009 3.881960 4.598202 5.904304 0.000000 1.432537 2.400314 2.473536 3.281917 4.378593 1.556633 0.000000 2.380983 1.407149 1.472837 2.468750 3.624616 2.612712 1.533016 0.000000 3.027415 2.993487 4.585087 5.555568 6.580870 1.537368 2.577948 3.187173 0.000000 2.940069 4.485041 4.942797 5.544897 6.738286 1.541627 2.491683 3.908216 2.507268 0.000000 3.818839 3.785739 4.297486 4.668565 6.427951 1.539265 2.527513 3.054365 2.515887 2.501768 0.000000 4.074740 1.381719 3.040894 4.076917 4.558775 4.254885 3.687362 2.414278 3.929882 5.712772 4.592314 0.000000 3.183214 2.853981 1.342904 2.213074 1.328423 4.831921 3.347526 2.539537 5.347759 5.767204 5.493442 3.445759 0.000000 5.004179 2.460008 3.174955 3.796612 4.537008 4.988006 4.363804 2.883108 4.924629 6.488872 4.949235 1.394088 3.724326 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10.982325 10.632683 11.394385 3.662541 3.677114 3.102241 3.798555 2.606004 3.696195 2.439063 3.035337 1.762459 1.769213 0.000000 0.963668 3.656562 3.556638 4.393955 4.720991 2.800988 1.961938 3.184981 3.517970 2.722048 4.138361 5.031655 3.810150 5.919290 5.779928 4.957102 7.834472 7.268110 7.152347 9.316151 10.112292 10.105543 11.495060 11.489074 12.132229 2.208249 4.044340 4.175880 3.146472 4.321785 2.252819 3.769947 2.853381 4.712084 4.254697 4.863017 0.000000 3.041668 2.688355 2.131797 3.238835 2.154273 4.939175 3.554253 2.864858 5.180787 5.854208 5.815659 3.292598 1.077015 3.898272 3.994607 3.158389 5.487205 4.968614 5.041837 6.830904 7.329064 7.860868 8.676678 9.129757 9.499567 3.987764 3.796352 5.006858 4.865723 6.271828 5.688268 6.846716 6.058499 5.661315 5.981570 6.823648 3.732075 0.000000 4.934609 2.760755 2.698075 2.980705 4.109769 4.849429 4.115702 2.621549 5.113304 6.299435 4.634575 2.168045 3.481918 1.081176 3.409102 3.790386 3.409348 2.139409 3.869723 4.652549 5.036820 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9064,-.1884,-1.3734;1.3021,-.3349,-.6674;2.232,1.6913,.0419;2.5062,2.5417,1.0667;2.1939,3.685,-.8593;3.7855,-1.8376,.4929;3.603,-.3673,.0151;2.2111,.2326,.2445;2.9087,-2.8317,-.2858;5.2685,-2.2015,.2806;3.4676,-1.9313,1.996;-.0561,-.2561,-.4261;2.0538,2.385,-1.094;-.6386,.4628,.6167;-.858,-.9597,-1.3265;2.4733,3.7223,.4733;-2.8544,-.2396,-.1343;-2.0267,.4605,.7525;-2.238,-.9498,-1.1789;-4.3307,-.23,.0223;-5.003,.9248,.4549;-5.0937,-1.3757,-.2572;-6.3884,.933,.6046;-6.4794,-1.3664,-.1098;-7.1341,-.2124,.3226;4.2806,.2493,.617;1.9104,.0743,1.2793;1.8477,-2.6865,-.0764;3.0608,-2.7352,-1.3636;3.1744,-3.8534,.002;5.5384,-2.1938,-.779;5.4636,-3.2068,.6638;5.9264,-1.5036,.8087;2.403,-1.7893,2.1996;4.0298,-1.1879,2.5702;3.7427,-2.922,2.3686;4.8644,-.1593,-1.4731;1.8173,1.9206,-2.0365;-.0432,1.0194,1.3271;-.3875,-1.5025,-2.1376;2.6503,4.6362,1.0185;-2.4642,1.0083,1.5789;-2.8446,-1.4888,-1.8972;-4.4403,1.8286,.6587;-4.5989,-2.2865,-.5747;-6.8864,1.8383,.9339;-7.0471,-2.2649,-.3254;-8.212,-.2056,.4383; 0.4068625 0.1027034 0.0889033 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= 1182 RedAO= T EigKep= 1.06D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.91D-07 NBFU= 1177 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= 1282 1282 1282 1282 1282 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03777050807 -1091.10397777532 -0.066207267243 -1091.10404220705 -0.000064431735 -1091.10425135079 -0.000209143735 -1091.10426884789 -0.000017497107 -1091.10427357654 -0.000004728644 -1091.10427375040 -0.000000173864 -1091.10427378541 -0.000000035010 -1091.10427378695 -0.000000001539 -1091.10427378711 -0.000000000157 -1091.10427378720 -0.000000000095 -1091.10427378711 0.000000000094 -1091.10427379 12 1.085935372597e+03 -6.788574532706e+03 2.486669760285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1836679504 LenY= 1834903948 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.818616 -0.547568 -0.253171 -0.619672 -0.942457 -0.481707 0.799650 0.449071 -0.493460 -0.321914 -0.443867 0.563776 0.410126 -0.468675 -0.380377 0.516848 0.336017 -0.435886 -0.188640 1.032861 -0.349133 -0.345116 -0.385943 -0.369458 -0.296712 0.149104 0.221951 0.198392 0.161757 0.150324 0.159161 0.159190 0.154789 0.189752 0.152635 0.154616 0.306717 0.236261 0.184922 0.161154 0.198462 0.158813 0.159004 0.157613 0.156287 0.153869 0.153658 0.155592 -0.00000 1.6495 -4.0061 2.1147 4.8209 -122.9758 -157.8742 -153.0089 -9.3311 3.4957 9.2083 21.6438 -13.2546 -8.3893 -9.3311 3.4957 9.2083 70.9335 -52.9860 -17.3811 -29.1206 -35.2800 8.0315 20.6650 -10.3793 34.0594 -16.1123 -11276.5732 -3053.7361 -859.1545 -35.2251 -187.5530 -78.8914 206.8758 -24.1594 15.1455 -2526.6833 -2408.2737 -663.6271 119.9527 95.1708 -33.1901 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FLEROVIO PAULAPLA 2021-07-05T00:00:00.000 0 Single Point bitertanol_RS CONF61water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1042738 RMSD=1.793e-09 Dipole=0.6565693,1.5578026,-0.8600204 Quadrupole=16.1791023,-9.8212249,-6.3578774,6.6950535,-2.8643437,6.8469642 PG=C01 [X(C20H23N3O2)] 0 3.9944272285 0.2026024921 1.3375433475 0 1.384111408 0.3682743746 0.6584475985 0 2.2841708368 -1.6771915355 -0.0341233968 0 2.5376828145 -2.5439361961 -1.0504018495 0 2.2345575774 -3.6583201409 0.8939290426 0 3.870540092 1.8282095341 -0.5491090565 0 3.6775380081 0.3664969914 -0.0498581045 0 2.2766924574 -0.2211587332 -0.255847353 0 3.0132699984 2.8420803941 0.2259101816 0 5.3595950255 2.1787165085 -0.3581265264 0 3.5367827215 1.9056234953 -2.0497585346 0 0.0225360452 0.3011105963 0.4331748567 0 2.1111483871 -2.3538841798 1.1128466432 0 -0.5793129791 -0.4250198744 -0.5934663962 0 -0.761509843 1.025235168 1.3329920554 0 2.4986162325 -3.716183758 -0.4410386142 0 -2.7788303853 0.3113838884 0.1726150832 0 -1.9687477977 -0.4092973868 -0.7138915143 0 -2.1431735697 1.0285007317 1.2007636981 0 -4.2567710372 0.3159471047 0.0324949218 0 -4.9463318447 -0.8370846675 -0.3772831367 0 -5.0042170267 1.4734511611 0.3051012485 0 -6.3333463087 -0.8320848721 -0.5115734254 0 -6.3915438237 1.4773759549 0.1731269525 0 -7.0633911609 0.3249829135 -0.2365538013 0 4.3416312578 -0.265390011 -0.6509162281 0 1.966170637 -0.0731808623 -1.2892707675 0 1.9485126025 2.7057591255 0.0301458704 0 3.1763058196 2.75812051 1.3031513476 0 3.2867708473 3.8568858816 -0.0783441741 0 5.6413028537 2.1819756272 0.6984233735 0 5.5613071938 3.176618348 -0.7567766598 0 6.0039900471 1.4667530372 -0.884127697 0 2.4685683154 1.7725438034 -2.2396336895 0 4.0845240045 1.1485617487 -2.6201288625 0 3.8184057836 2.8881880447 -2.4384807108 0 4.9531719056 0.1643403479 1.4269940922 0 1.8902764585 -1.8744956082 2.0516563698 0 0.0021157681 -0.9974051286 -1.3028722043 0 -0.2761960733 1.5735355211 2.1315808578 0 2.6596211362 -4.6390664269 -0.9759940801 0 -2.4213187942 -0.9631283847 -1.5280292548 0 -2.7358128707 1.5835392603 1.9185168279 0 -4.395729761 -1.7496018652 -0.5752780027 0 -4.4961031855 2.3829402308 0.6049156981 0 -6.8447573771 -1.7361571764 -0.8232919225 0 -6.9469831667 2.3848438665 0.3830176135 0 -8.1425363081 0.3285001528 -0.3402831092