Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization bitertanol_RR CONF61 water EM64L-G16RevC.01 3-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:-3.5804,-1.4496,-1.2903;-1.025,-1.12,-.399;-2.1155,.9408,-.2684;-2.4742,1.1692,-1.5386;-2.169,3.104,-.4515;-4.5653,-.696,.8445;-3.3243,-1.2129,.0732;-2.031,-.4027,.2625;-5.1868,.5714,.2521;-5.6156,-1.8108,.786;-4.2033,-.4489,2.3103;.2893,-.8114,-.2165;-1.942,2.1051,.3636;.7801,.0665,.7412;1.1757,-1.4675,-1.0666;-2.4934,2.4751,-1.5987;3.0514,-.3674,-.002;2.1488,.2817,.835;2.535,-1.2515,-.9527;4.5045,-.1383,.1128;5.4043,-1.1983,-.0164;5.0125,1.1399,.3528;6.7709,-.987,.0915;6.3795,1.3516,.4588;7.2644,.2892,.3289;-3.0874,-2.1905,.5098;-1.8207,-.3055,1.3299;-6.1231,.7899,.7695;-4.5625,1.4576,.3668;-5.4315,.4597,-.8056;-6.5037,-1.5267,1.3531;-5.238,-2.7423,1.2133;-5.9336,-2.018,-.2366;-3.6828,-1.3016,2.7531;-5.1078,-.2818,2.8979;-3.5758,.4344,2.4482;-3.5842,-.6033,-1.7603;-1.6631,2.1831,1.403;.1384,.5769,1.445;.7916,-2.1464,-1.8176;-2.7489,2.9968,-2.5074;2.5101,.9573,1.5998;3.2029,-1.7654,-1.6326;5.0331,-2.2022,-.1823;4.3362,1.9819,.4365;7.451,-1.8234,-.0034;6.7541,2.3514,.6358;8.3305,.4545,.4118; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2499989/Gau-25851.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499989/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/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_RR 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 0.9681 1.4014 1.3623 1.3395 1.4471 1.336 1.3074 1.3091 1.3479 1.5499 1.5308 1.5328 1.5299 1.5378 1.0965 1.0923 1.0917 1.09 1.0914 1.0913 1.0922 1.0907 1.0928 1.0915 1.0922 1.3889 1.3925 1.079 1.3887 1.0806 1.3811 1.0827 1.0785 1.3915 1.3972 1.4756 1.0826 1.0828 1.3964 1.3963 1.387 1.0831 1.3873 1.0832 1.3888 1.0823 1.3887 1.0822 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 108.9059 120.8902 121.4546 109.556 128.9003 102.5844 102.4552 114.1213 106.6841 109.9481 108.0101 109.4583 108.4289 113.1128 111.1536 105.9683 115.8741 105.7943 103.8288 110.1169 106.0187 111.6305 113.2599 106.685 109.2128 109.2965 113.5678 112.4166 106.177 106.7045 108.2753 110.3922 111.6204 111.9425 107.4668 107.4214 107.79 112.0202 110.1477 112.7982 107.2193 107.834 106.5171 125.2029 115.192 119.5974 110.3585 123.5178 126.1212 119.5234 122.5387 117.9158 120.1632 119.5425 120.2942 115.0449 121.6954 123.2595 117.6931 121.2996 121.0064 121.7628 118.2469 119.9743 121.2561 118.7557 119.9741 120.632 120.9185 118.4495 120.7976 119.7966 119.3932 120.7504 119.847 119.3893 120.2305 119.6461 120.1221 120.2679 119.6406 120.0896 119.5039 120.2397 120.2564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78.0323 -54.3372 -166.5037 69.5641 -167.5677 -48.7414 9.6441 -171.3774 176.9815 0.1257 64.2868 -54.2238 -174.4071 -119.5212 121.9682 1.7849 -0.2935 179.1635 -176.8466 2.6103 0.0788 179.896 0.3147 -179.1248 -0.2483 179.9377 -55.957 74.065 -171.5247 63.2427 -166.7353 -52.325 -179.3791 -49.3571 65.0532 172.5551 -69.0996 54.2694 54.1082 172.4535 -64.1775 -63.7583 54.5869 177.956 177.4171 57.9586 -62.9712 -59.4863 -178.9448 60.1254 59.0393 -60.4192 178.6511 -49.3301 -168.5736 72.5639 -175.4388 65.3177 -53.5448 66.9568 -52.2867 -171.1492 -55.1411 65.7157 -175.5509 173.9034 -65.2398 53.4936 58.3769 179.2336 -62.033 179.1548 0.8975 0.2179 -178.0394 -178.6942 1.3929 0.3459 -179.5671 -0.4376 -178.9829 177.8998 -0.6454 -0.7108 -179.3449 179.2015 0.5674 0.0868 178.6074 -179.5665 -1.0459 0.4895 179.1071 -179.8561 -1.2385 139.9675 -40.026 -39.6743 140.3321 -179.9692 -1.2639 0.0245 178.7298 -179.9362 -1.2674 0.0701 178.7389 -0.0964 179.4828 -178.8069 0.7723 -0.0933 179.4233 -178.7681 0.7484 0.0733 -179.9171 -179.504 0.5056 0.0208 -179.9888 -179.4936 0.4968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2139.5029242435 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= 1.77D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.85D-07 NBFU= 684 Berny optimization. local minimum Step number 17 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00289 0.00361 0.00397 0.00571 0.00783 0.01015 0.01081 0.01441 0.01797 0.01819 0.01850 0.02135 0.02153 0.02173 0.02204 0.02206 0.02219 0.02228 0.02231 0.02233 0.02237 0.02243 0.02247 0.02250 0.02264 0.02278 0.02283 0.02552 0.02637 0.02691 0.02836 0.04140 0.04605 0.05114 0.05148 0.05254 0.05376 0.05466 0.05522 0.05608 0.05666 0.05703 0.05881 0.06401 0.07506 0.07980 0.09145 0.15007 0.15182 0.15573 0.15749 0.15945 0.15983 0.15995 0.15996 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16017 0.16033 0.16080 0.16119 0.16183 0.16641 0.16746 0.18978 0.19664 0.21916 0.21997 0.22003 0.22449 0.22683 0.23219 0.23504 0.24123 0.24618 0.24858 0.25009 0.25103 0.26818 0.27517 0.28929 0.29469 0.29659 0.30980 0.33796 0.34032 0.34507 0.34559 0.34570 0.34620 0.34640 0.34657 0.34715 0.34759 0.34860 0.35268 0.35521 0.35617 0.35638 0.35664 0.35680 0.35724 0.35739 0.35772 0.35933 0.36112 0.36185 0.38455 0.38978 0.39939 0.42727 0.42827 0.43006 0.43365 0.43486 0.46300 0.46576 0.46723 0.47096 0.47384 0.47486 0.47605 0.48199 0.49418 0.50666 0.52622 0.53894 0.54880 0.59671 0.61318 0.63541 -2.52302815e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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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-3.00188 -0.99146 1.12319 -3.09025 3.02086 -1.14768 0.92207 0.98162 3.09627 -1.11716 3.10965 -0.01566 -0.00071 -3.12603 -3.10706 0.04329 0.00603 -3.12681 -0.00196 -3.12164 3.12376 0.00408 -0.00882 -3.12262 3.12385 0.01005 -0.00067 3.11871 3.13976 -0.02405 0.00608 3.11959 -3.13435 -0.02084 2.49925 -0.64216 -0.64355 2.49823 -3.14131 -0.01963 0.00010 3.12178 3.13896 -0.02212 -0.00245 3.11966 0.00183 3.13476 -3.11992 0.01302 0.00288 3.13516 -3.11928 0.01300 -0.00142 3.14057 -3.13431 0.00768 -0.00092 3.14029 -3.13315 0.00805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001463 0.000397 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.398828e-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 1.4304 0.9712 1.4206 1.3872 1.3651 1.4592 1.3449 1.3199 1.3252 1.3635 1.5601 1.5391 1.5414 1.5388 1.54 1.0934 1.088 1.0938 1.0911 1.0926 1.0935 1.0946 1.0925 1.0948 1.0935 1.0935 1.3942 1.3952 1.0781 1.3939 1.0813 1.3889 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0844 1.3955 1.0844 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 48 108.2038 119.4034 121.8563 109.5299 128.5498 102.6259 102.9322 113.1403 106.5613 110.0769 108.5344 109.6471 108.7427 112.5241 111.0211 105.5671 116.0196 106.7489 103.9315 109.8961 106.5237 111.1947 113.6483 106.3068 109.3394 109.0902 112.599 111.5294 107.2516 107.6345 108.5298 110.0283 111.0373 111.3231 108.0699 108.0405 108.2276 111.3297 109.6274 112.0074 107.8739 108.383 107.4572 124.48 115.4297 120.0682 110.2093 122.813 126.9776 119.3219 121.5879 119.0837 119.9714 119.1049 120.9218 114.7019 121.8018 123.4959 117.659 121.1843 121.1567 121.7515 118.4016 119.835 121.2264 118.8613 119.8932 120.9051 120.929 118.1659 120.9071 119.7059 119.3772 120.9081 119.6878 119.3948 120.3126 119.6015 120.084 120.3123 119.61 120.0755 119.3937 120.3087 120.2976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 83.1297 -48.7932 -160.8056 65.6183 -170.8549 -51.808 23.823 -157.8918 177.2725 -0.0523 65.9578 -53.2956 -173.6124 -117.2666 123.4799 3.1631 -0.125 179.748 -177.2194 2.6537 0.2148 179.9935 0.2378 -179.6286 -0.2893 179.9363 -55.1749 74.2135 -170.5285 64.017 -166.5945 -51.3366 -178.2337 -48.8452 66.4127 172.6695 -68.3846 53.9088 54.6211 173.567 -64.1396 -64.0342 54.9117 177.2051 179.5898 59.9911 -60.6653 -58.2614 -177.8601 61.4835 60.9633 -58.6354 -179.2918 -49.9128 -169.1924 71.6201 -174.9955 65.7249 -53.4626 66.4781 -52.8015 -171.989 -56.8063 64.3533 -177.0568 173.0834 -65.7571 52.8328 56.244 177.4036 -64.0065 178.1705 -0.8954 -0.04 -179.1059 -178.0221 2.4796 0.3446 -179.1538 -0.1127 -178.8574 178.9769 0.2322 -0.5052 -178.9128 178.9838 0.5763 -0.0383 178.6888 179.895 -1.3779 0.3484 178.7397 -179.5849 -1.1936 143.1936 -36.7957 -36.8754 143.1354 -179.9839 -1.1251 0.0056 178.8644 179.8496 -1.2672 -0.14 178.7432 0.1047 179.6084 -178.7578 0.7459 0.1651 179.6313 -178.7213 0.7449 -0.0811 179.9415 -179.5824 0.4402 -0.0525 179.925 -179.5163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0540738170 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:-3.5804,-1.4496,-1.2903;-1.025,-1.1199,-.399;-2.1155,.9408,-.2684;-2.4742,1.1692,-1.5386;-2.169,3.104,-.4515;-4.5653,-.696,.8445;-3.3243,-1.2129,.0732;-2.031,-.4027,.2624;-5.1868,.5714,.2521;-5.6157,-1.8108,.786;-4.2033,-.4489,2.3103;.2893,-.8114,-.2165;-1.942,2.1051,.3636;.7801,.0665,.7412;1.1757,-1.4676,-1.0666;-2.4934,2.4751,-1.5987;3.0514,-.3674,-.002;2.1488,.2816,.835;2.535,-1.2515,-.9527;4.5045,-.1383,.1128;5.4043,-1.1983,-.0164;5.0125,1.1399,.3528;6.7709,-.987,.0915;6.3795,1.3516,.4588;7.2644,.2892,.3289;-3.0874,-2.1905,.5098;-1.8207,-.3055,1.3299;-6.1231,.7898,.7695;-4.5625,1.4576,.3668;-5.4316,.4597,-.8056;-6.5037,-1.5267,1.3531;-5.238,-2.7423,1.2133;-5.9336,-2.018,-.2366;-3.6828,-1.3017,2.7531;-5.1078,-.2818,2.8979;-3.5758,.4344,2.4482;-3.5842,-.6033,-1.7603;-1.6631,2.183,1.403;.1384,.5769,1.445;.7917,-2.1464,-1.8176;-2.7489,2.9968,-2.5074;2.5101,.9573,1.5999;3.2029,-1.7654,-1.6326;5.0331,-2.2022,-.1823;4.3362,1.9819,.4365;7.451,-1.8234,-.0034;6.7541,2.3514,.6358;8.3305,.4545,.4118; 0.000000 2.726309 0.000000 2.984023 2.335145 0.000000 2.853706 2.939237 1.339484 0.000000 4.840530 4.376413 2.171550 2.240108 0.000000 2.468884 3.776187 3.149471 3.678380 4.675591 0.000000 1.407349 2.349096 2.493301 2.999177 4.499508 1.549922 0.000000 2.430553 1.401398 1.447076 2.431292 3.581292 2.616772 1.537831 0.000000 3.007394 4.539291 3.136964 3.304877 4.002004 1.530801 2.585508 3.302767 0.000000 2.929839 4.791180 4.575412 4.914560 6.129080 1.532812 2.473033 3.886724 2.478674 0.000000 3.788614 4.229868 3.597200 4.519041 4.938485 1.529932 2.522094 2.985724 2.498879 2.484532 0.000000 4.066269 1.362330 2.975911 3.648014 4.629151 4.970528 3.647353 2.404199 5.667425 6.072247 5.167125 0.000000 4.249182 3.438493 1.336045 2.185703 1.309079 3.867662 3.606148 2.511417 3.590740 5.385933 3.927582 3.717701 0.000000 5.043755 2.442621 3.188757 4.123612 4.398424 5.400504 4.350799 2.889926 6.008185 6.665736 5.249915 1.388871 3.421729 0.000000 4.761363 2.325903 4.155648 4.527413 5.697770 6.099755 4.649101 3.630882 6.810166 7.047895 6.432312 1.392464 4.952722 2.403806 0.000000 4.084140 4.064455 2.065579 1.307397 1.347887 4.507515 4.133673 3.458273 3.782103 5.814163 5.172422 4.522751 2.071620 4.689612 5.412029 0.000000 6.841827 4.164242 5.336534 5.937538 6.285290 7.670596 6.431922 5.089347 8.295389 8.821649 7.614653 2.805740 5.583945 2.428842 2.421123 6.432228 0.000000 6.351204 3.682479 4.453806 5.272033 5.316447 6.784948 5.724452 4.274003 7.364478 8.041642 6.561974 2.399653 4.503571 1.388703 2.760940 5.681948 1.391519 0.000000 6.127899 3.605257 5.186677 5.594251 6.430337 7.345283 5.948583 4.800574 8.025049 8.352821 7.529665 2.403943 5.748294 2.772419 1.381085 6.292032 1.397156 2.386508 0.000000 8.309819 5.639257 6.718173 7.289665 7.440878 9.116334 7.902304 6.542541 9.718260 10.279484 8.986127 4.281290 6.830296 3.782582 3.773428 7.663524 1.475555 2.499397 2.500657 0.000000 9.078006 6.441194 7.822194 8.366219 8.720927 10.019324 8.729088 7.482948 10.741329 11.066107 9.913671 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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:-3.6121,-1.2721,-1.4524;-1.0196,-1.1752,-.4759;-2.0039,.9555,-.2536;-2.3403,1.2942,-1.5325;-1.8875,3.1417,-.3131;-4.5869,-.6101,.7387;-3.3548,-1.151,-.0506;-2.0186,-.4295,.2055;-5.1132,.7299,.1942;-5.6991,-1.6677,.5959;-4.2352,-.4605,2.2293;.3177,-.8706,-.2686;-1.7408,2.0697,.4521;.8156,-.236,.8687;1.1887,-1.2781,-1.2795;-2.2578,2.6114,-1.5134;3.0839,-.4179,-.0169;2.1873,-.0159,.9822;2.5538,-1.0577,-1.1498;4.5424,-.1751,.116;5.4757,-1.1157,-.3497;5.0271,1.0014,.711;6.8449,-.8879,-.2246;6.3962,1.2275,.8383;7.3123,.2844,.3707;-3.176,-2.1698,.304;-1.825,-.3986,1.2757;-6.047,.9816,.7051;-4.4186,1.5537,.3652;-5.3265,.6719,-.8758;-6.593,-1.3468,1.1378;-5.3805,-2.6309,1.0068;-5.9735,-1.8168,-.4511;-3.7753,-1.3726,2.6234;-5.1455,-.2684,2.804;-3.5524,.3747,2.4074;-3.4748,-.4025,-1.8623;-1.4563,2.0492,1.4918;.1647,.0771,1.6733;.7835,-1.7574,-2.1628;-2.4665,3.2069,-2.3884;2.5602,.4617,1.8808;3.2121,-1.3655,-1.9538;5.1291,-2.0407,-.7964;4.3288,1.7533,1.0605;7.5468,-1.6315,-.5858;6.7474,2.1459,1.2957;8.3775,.4611,.4688; 0.5712628 0.0907993 0.0865478 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= 703 703 703 703 703 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= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-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 4.97470483e-02 1.72558232e-02 1.99571036e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 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 -0.004101300 -0.004784760 -0.012857855 -0.004278243 -0.009654208 -0.006558612 0.002774583 -0.004922351 0.009536081 -0.004244084 -0.008613052 -0.016493760 -0.000062984 0.015812691 -0.000046848 -0.001781577 0.000515516 0.001628894 0.002832007 -0.001683638 0.012467271 -0.005444798 -0.000351550 0.010443496 -0.002141544 0.005489748 -0.002344739 -0.004008288 -0.004267861 -0.000420082 0.001394767 0.001999793 0.006325369 0.007897114 0.001408726 0.000774964 0.003972532 -0.000282889 0.017200587 -0.002551702 0.003343709 0.005239546 -0.001123485 -0.003233909 -0.003646812 -0.003847879 0.009894595 -0.013601984 0.002583897 0.000272317 0.000043877 0.000553107 0.003164401 0.003717728 0.002315375 -0.003035303 -0.003869283 -0.002774375 -0.000430329 -0.000247864 -0.000274587 -0.005263732 -0.000724476 -0.002040889 0.004938145 0.000601038 0.002951154 -0.003673690 -0.000608300 0.001513789 0.004444615 0.000978637 0.005365862 0.000788745 0.000412691 0.000673320 0.001126495 -0.001544393 0.000042763 -0.000365541 -0.002249235 -0.001407385 -0.000633350 0.001304950 0.001989573 -0.000192672 0.000036560 0.000876232 -0.001209008 -0.001374721 -0.001034486 0.001225587 0.000949401 0.001437322 -0.001140883 0.000820250 0.000453962 0.000216468 -0.001710644 0.000760235 -0.001789956 -0.000430443 -0.001990550 -0.000065004 -0.000045117 0.000916609 0.000901775 -0.001217838 0.000777353 0.001815417 -0.000791417 0.000032105 -0.001763997 -0.000440622 -0.000792520 -0.000470152 -0.000881447 -0.001428826 -0.000139243 -0.000158260 -0.000144897 0.000043759 -0.000538398 0.000741262 0.000559508 0.000503080 0.000745696 -0.000267221 -0.000396613 -0.000517954 -0.000602723 -0.000249319 -0.000864929 0.000290741 0.000155311 0.001077029 -0.001181795 -0.000129693 0.000595644 0.001478830 0.000302036 0.001583988 0.000287237 0.000137010 0.017200587 0.004200101 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03352767201 -1091.03354049616 -0.000012824147 -1091.03354035647 0.000000139690 -1091.03354077934 -0.000000422868 -1091.03354078211 -0.000000002775 -1091.03354078368 -0.000000001573 -1091.03354078380 -0.000000000117 -1091.03354078392 -0.000000000121 -1091.03354078362 0.000000000303 -1091.03354078379 -0.000000000172 -1091.03354078 10 1.086274403218e+03 -6.797981475506e+03 2.490852878523e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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) PT190791S Sat Jul 3 12:56:50 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 -0.310678 0.055011 0.300906 -0.329361 -0.185958 0.464017 -0.154632 -0.798406 -0.708185 -0.497702 -0.624996 -0.212815 -0.152850 0.274755 -0.328285 -0.062757 0.989719 -0.207503 -0.611875 1.235936 -0.676612 -0.623308 -0.219619 -0.309423 -0.305854 0.193298 0.245238 0.163577 0.153444 0.170350 0.154869 0.150641 0.157323 0.162798 0.163458 0.149544 0.285077 0.214204 0.165030 0.160857 0.180042 0.160451 0.162796 0.160350 0.161509 0.161847 0.161843 0.161929 -0.00000 -19.16884 -19.12788 -14.41280 -14.35611 -14.32229 -10.28640 -10.25173 -10.24365 -10.23370 -10.23350 -10.18944 -10.18732 -10.18552 -10.18110 -10.18044 -10.18028 -10.17761 -10.17566 -10.17560 -10.17501 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2.44042 2.44430 2.44779 2.45315 2.45985 2.46764 2.47921 2.49464 2.50844 2.53519 2.54148 2.54806 2.55114 2.56243 2.57335 2.58071 2.60033 2.60466 2.61591 2.61677 2.63413 2.63788 2.64505 2.66228 2.66588 2.67177 2.67574 2.68146 2.69321 2.70438 2.70544 2.71005 2.72635 2.73242 2.74508 2.74643 2.75925 2.76209 2.76459 2.76863 2.77334 2.79127 2.80156 2.80479 2.81081 2.81374 2.82151 2.82320 2.83718 2.83921 2.84576 2.85503 2.85966 2.86546 2.87364 2.87904 2.88377 2.89963 2.91735 2.92311 2.93059 2.93597 2.94243 2.95149 2.96104 2.98091 2.98623 3.00634 3.01326 3.03534 3.04167 3.05152 3.06400 3.08571 3.09037 3.09619 3.11756 3.12868 3.14110 3.15840 3.17792 3.19101 3.20345 3.21665 3.23019 3.23613 3.25453 3.27905 3.28285 3.29461 3.31548 3.33514 3.36451 3.38056 3.40595 3.44031 3.46882 3.49988 3.52562 3.53050 3.55678 3.57875 3.59120 3.63537 3.64307 3.65234 3.68794 3.71019 3.72984 3.79058 3.80283 3.80508 3.80873 3.83545 3.83928 3.84097 3.86631 3.88089 3.94066 3.95221 3.98543 3.99102 4.02799 4.03340 4.04298 4.05973 4.14784 4.15298 4.16947 4.17555 4.20397 4.21166 4.24957 4.29907 4.30358 4.34762 4.48459 4.50929 4.68561 4.81110 4.83075 4.86654 5.07003 5.12313 5.17579 5.41660 5.43723 5.45241 5.68089 5.83279 23.58251 23.73208 23.78437 23.81938 23.82259 23.93536 23.94594 23.95736 23.96486 23.96573 23.97651 23.98999 23.99944 24.02247 24.04137 24.07571 24.09793 24.10976 24.18185 24.19554 35.50918 35.53384 35.69931 49.96517 50.00707 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 -0.320075 0.037840 0.373030 -0.377103 -0.201062 0.641348 -0.424329 -0.683699 -0.689810 -0.610684 -0.619898 -0.395728 -0.111643 0.305244 -0.278099 -0.072161 1.030262 -0.187406 -0.577270 1.200250 -0.534670 -0.564607 -0.300233 -0.411535 -0.276479 0.198587 0.243580 0.163133 0.153168 0.169242 0.156070 0.151739 0.158581 0.162667 0.164228 0.150188 0.290769 0.213261 0.173239 0.163337 0.187071 0.165142 0.165719 0.161523 0.165344 0.164029 0.163892 0.164007 -0.00000 2.16682930e-01 1.71100200e-01 2.04580893e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5508 0.4349 5.1999 5.2471 -140.0833 -161.4439 -144.8082 -3.7562 -13.0851 0.1263 8.6951 -12.6654 3.9703 -3.7562 -13.0851 0.1263 63.5914 -46.5909 -7.2463 30.3703 16.0682 36.1246 -24.4083 19.4504 -4.5230 56.0535 -13513.4861 -1954.5984 -1012.8319 -88.9285 -137.5651 86.3998 -34.7815 1.1521 -6.8506 -2702.7056 -2684.5296 -405.4591 77.9385 5.9047 -53.1690 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Gaussian 16 GINC-DEPAZ01 PAULAPLA Optimization bitertanol_RR 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_RR 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_RR/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 1.4304 0.9712 1.4206 1.3872 1.3651 1.4592 1.3449 1.3199 1.3252 1.3635 1.5601 1.5391 1.5414 1.5388 1.54 1.0934 1.088 1.0938 1.0911 1.0926 1.0935 1.0946 1.0925 1.0948 1.0935 1.0935 1.3942 1.3952 1.0781 1.3939 1.0813 1.3889 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0844 1.3955 1.0844 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 48 108.2038 119.4034 121.8563 109.5299 128.5498 102.6259 102.9322 113.1403 106.5613 110.0769 108.5344 109.6471 108.7427 112.5241 111.0211 105.5671 116.0196 106.7489 103.9315 109.8961 106.5237 111.1947 113.6483 106.3068 109.3394 109.0902 112.599 111.5294 107.2516 107.6345 108.5298 110.0283 111.0373 111.3231 108.0699 108.0405 108.2276 111.3297 109.6274 112.0074 107.8739 108.383 107.4572 124.48 115.4297 120.0682 110.2093 122.813 126.9776 119.3219 121.5879 119.0837 119.9714 119.1049 120.9218 114.7019 121.8018 123.4959 117.659 121.1843 121.1567 121.7515 118.4016 119.835 121.2264 118.8613 119.8932 120.9051 120.929 118.1659 120.9071 119.7059 119.3772 120.9081 119.6878 119.3948 120.3126 119.6015 120.084 120.3123 119.61 120.0755 119.3937 120.3087 120.2976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 83.1297 -48.7932 -160.8056 65.6183 -170.8549 -51.808 23.823 -157.8918 177.2725 -0.0523 65.9578 -53.2956 -173.6124 -117.2666 123.4799 3.1631 -0.125 179.748 -177.2194 2.6537 0.2148 179.9935 0.2378 -179.6286 -0.2893 179.9363 -55.1749 74.2135 -170.5285 64.017 -166.5945 -51.3366 -178.2337 -48.8452 66.4127 172.6695 -68.3846 53.9088 54.6211 173.567 -64.1396 -64.0342 54.9117 177.2051 179.5898 59.9911 -60.6653 -58.2614 -177.8601 61.4835 60.9633 -58.6354 -179.2918 -49.9128 -169.1924 71.6201 -174.9955 65.7249 -53.4626 66.4781 -52.8015 -171.989 -56.8063 64.3533 -177.0568 173.0834 -65.7571 52.8328 56.244 177.4036 -64.0065 178.1705 -0.8954 -0.04 -179.1059 -178.0221 2.4796 0.3446 -179.1538 -0.1127 -178.8574 178.9769 0.2322 -0.5052 -178.9128 178.9838 0.5763 -0.0383 178.6888 179.895 -1.3779 0.3484 178.7397 -179.5849 -1.1936 143.1936 -36.7957 -36.8754 143.1354 -179.9839 -1.1251 0.0056 178.8644 179.8496 -1.2672 -0.14 178.7432 0.1047 179.6084 -178.7578 0.7459 0.1651 179.6313 -178.7213 0.7449 -0.0811 179.9415 -179.5824 0.4402 -0.0525 179.925 -179.5163 0.4612 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00226 0.00258 0.00397 0.00412 0.00547 0.00601 0.00783 0.00871 0.00901 0.01505 0.01602 0.01726 0.01747 0.01794 0.01814 0.01832 0.02168 0.02200 0.02330 0.02370 0.02441 0.02462 0.02497 0.02619 0.02665 0.02782 0.02842 0.02860 0.02909 0.03393 0.03748 0.04309 0.04423 0.04525 0.04538 0.04571 0.04644 0.04679 0.04694 0.05177 0.05259 0.05800 0.05847 0.06603 0.06970 0.07285 0.07368 0.08729 0.10757 0.11065 0.11150 0.11494 0.11762 0.11822 0.11847 0.11900 0.11994 0.12117 0.12213 0.12344 0.12659 0.13104 0.13477 0.13990 0.14245 0.14485 0.14658 0.15382 0.16465 0.17128 0.17545 0.17952 0.18424 0.18446 0.19001 0.19081 0.19334 0.19357 0.19552 0.19602 0.20667 0.21512 0.22506 0.23077 0.24238 0.24448 0.25581 0.27010 0.27421 0.27677 0.28261 0.30144 0.30600 0.31251 0.32120 0.32790 0.32889 0.32976 0.33066 0.33137 0.33215 0.33386 0.33583 0.33938 0.34017 0.34099 0.34292 0.35413 0.35438 0.35608 0.35649 0.35722 0.35805 0.36025 0.36106 0.36146 0.36255 0.36396 0.37262 0.37597 0.38334 0.40296 0.40683 0.40737 0.41141 0.43145 0.43631 0.44408 0.45507 0.45748 0.45861 0.46419 0.48871 0.49729 0.50162 0.50294 0.56120 0.58768 Angle between quadratic step and forces= 75.94 degrees. 1 2 0.00038057 0.00000009 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 2.70311 1.83523 2.68464 2.62137 2.57965 2.75746 2.54155 2.49424 2.50427 2.57657 2.94809 2.90847 2.91291 2.90794 2.91024 2.06629 2.05608 2.06697 2.06181 2.06481 2.06647 2.06845 2.06456 2.06893 2.06641 2.06634 2.63473 2.63657 2.03727 2.63412 2.04335 2.62455 2.04760 2.03865 2.64806 2.65486 2.80537 2.04801 2.04792 2.65429 2.65431 2.63346 2.04864 2.63340 2.04854 2.63701 2.04930 2.63705 2.04930 2.04874 1.88851 2.08398 2.12679 1.91166 2.24362 1.79116 1.79651 1.97467 1.85985 1.92121 1.89428 1.91370 1.89792 1.96392 1.93768 1.84249 2.02492 1.86312 1.81395 1.91805 1.85919 1.94071 1.98354 1.85540 1.90833 1.90398 1.96522 1.94655 1.87189 1.87858 1.89420 1.92036 1.93797 1.94295 1.88618 1.88566 1.88893 1.94307 1.91336 1.95490 1.88275 1.89164 1.87548 2.17259 2.01463 2.09559 1.92352 2.14349 2.21618 2.08256 2.12211 2.07840 2.09390 2.07877 2.11048 2.00193 2.12584 2.15541 2.05354 2.11507 2.11458 2.12496 2.06650 2.09152 2.11580 2.07452 2.09253 2.11019 2.11061 2.06238 2.11023 2.08926 2.08353 2.11024 2.08895 2.08383 2.09985 2.08744 2.09586 2.09985 2.08759 2.09571 2.08381 2.09978 2.09959 1.45089 -0.85160 -2.80659 1.14526 -2.98198 -0.90422 0.41579 -2.75573 3.09399 -0.00091 1.15118 -0.93018 -3.03011 -2.04669 2.15513 0.05521 -0.00218 3.13719 -3.09306 0.04632 0.00375 3.14148 0.00415 -3.13511 -0.00505 3.14048 -0.96298 1.29527 -2.97628 1.11731 -2.90762 -0.89599 -3.11076 -0.85251 1.15912 3.01365 -1.19354 0.94089 0.95332 3.02932 -1.11945 -1.11761 0.95839 3.09281 3.13443 1.04704 -1.05881 -1.01685 -3.10424 1.07309 1.06401 -1.02338 -3.12923 -0.87114 -2.95296 1.25001 -3.05425 1.14712 -0.93310 1.16026 -0.92156 -3.00177 -0.99146 1.12318 -3.09022 3.02087 -1.14768 0.92211 0.98164 3.09628 -1.11712 3.10966 -0.01563 -0.00070 -3.12599 -3.10707 0.04328 0.00601 -3.12682 -0.00197 -3.12165 3.12374 0.00405 -0.00882 -3.12262 3.12386 0.01006 -0.00067 3.11871 3.13976 -0.02405 0.00608 3.11960 -3.13435 -0.02083 2.49920 -0.64221 -0.64360 2.49818 -3.14131 -0.01964 0.00010 3.12177 3.13897 -0.02212 -0.00244 3.11966 0.00183 3.13476 -3.11991 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2.06481 2.06648 2.06845 2.06457 2.06893 2.06641 2.06634 2.63472 2.63656 2.03727 2.63412 2.04336 2.62455 2.04759 2.03865 2.64805 2.65486 2.80537 2.04801 2.04792 2.65429 2.65431 2.63346 2.04864 2.63340 2.04854 2.63701 2.04930 2.63705 2.04929 2.04874 1.88848 2.08392 2.12679 1.91165 2.24362 1.79116 1.79650 1.97468 1.85986 1.92118 1.89429 1.91370 1.89793 1.96392 1.93768 1.84248 2.02493 1.86312 1.81395 1.91806 1.85920 1.94071 1.98354 1.85539 1.90831 1.90398 1.96522 1.94656 1.87189 1.87857 1.89420 1.92035 1.93798 1.94296 1.88617 1.88566 1.88892 1.94307 1.91336 1.95489 1.88276 1.89163 1.87548 2.17255 2.01465 2.09560 1.92352 2.14350 2.21616 2.08256 2.12211 2.07841 2.09388 2.07879 2.11048 2.00193 2.12584 2.15541 2.05355 2.11507 2.11457 2.12495 2.06650 2.09152 2.11580 2.07452 2.09253 2.11019 2.11061 2.06239 2.11023 2.08926 2.08353 2.11024 2.08895 2.08383 2.09985 2.08744 2.09586 2.09985 2.08759 2.09571 2.08382 2.09978 2.09959 1.45106 -0.85144 -2.80642 1.14487 -2.98235 -0.90460 0.41625 -2.75528 3.09390 -0.00091 1.15128 -0.93011 -3.03001 -2.04670 2.15509 0.05520 -0.00217 3.13724 -3.09295 0.04646 0.00373 3.14148 0.00413 -3.13516 -0.00503 3.14048 -0.96311 1.29515 -2.97641 1.11719 -2.90773 -0.89610 -3.11088 -0.85262 1.15902 3.01361 -1.19358 0.94085 0.95326 3.02925 -1.11951 -1.11767 0.95832 3.09275 3.13435 1.04696 -1.05889 -1.01691 -3.10431 1.07302 1.06395 -1.02344 -3.12930 -0.87121 -2.95304 1.24993 -3.05431 1.14705 -0.93317 1.16020 -0.92163 -3.00185 -0.99149 1.12317 -3.09026 3.02083 -1.14769 0.92207 0.98160 3.09626 -1.11717 3.10965 -0.01565 -0.00070 -3.12600 -3.10705 0.04330 0.00602 -3.12681 -0.00197 -3.12164 3.12374 0.00407 -0.00882 -3.12262 3.12385 0.01006 -0.00066 3.11870 3.13977 -0.02405 0.00608 3.11959 -3.13435 -0.02084 2.49920 -0.64220 -0.64359 2.49819 -3.14131 -0.01964 0.00010 3.12177 3.13897 -0.02212 -0.00244 3.11966 0.00183 3.13476 -3.11991 0.01302 0.00288 3.13516 -3.11927 0.01300 -0.00141 3.14057 -3.13430 0.00768 -0.00092 3.14029 -3.13315 0.00805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001261 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.618834e-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 1.4304 0.9712 1.4206 1.3872 1.3651 1.4592 1.3449 1.3199 1.3252 1.3635 1.5601 1.5391 1.5414 1.5388 1.54 1.0934 1.088 1.0938 1.0911 1.0926 1.0935 1.0946 1.0925 1.0948 1.0935 1.0935 1.3942 1.3952 1.0781 1.3939 1.0813 1.3889 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0844 1.3955 1.0844 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 48 108.2038 119.4034 121.8563 109.5299 128.5498 102.6259 102.9322 113.1403 106.5613 110.0769 108.5344 109.6471 108.7427 112.5241 111.0211 105.5671 116.0196 106.7489 103.9315 109.8961 106.5237 111.1947 113.6483 106.3068 109.3394 109.0902 112.599 111.5294 107.2516 107.6345 108.5298 110.0283 111.0373 111.3231 108.0699 108.0405 108.2276 111.3297 109.6274 112.0074 107.8739 108.383 107.4572 124.48 115.4297 120.0682 110.2093 122.813 126.9776 119.3219 121.5879 119.0837 119.9714 119.1049 120.9218 114.7019 121.8018 123.4959 117.659 121.1843 121.1567 121.7515 118.4016 119.835 121.2264 118.8613 119.8932 120.9051 120.929 118.1659 120.9071 119.7059 119.3772 120.9081 119.6878 119.3948 120.3126 119.6015 120.084 120.3123 119.61 120.0755 119.3937 120.3087 120.2976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 83.1297 -48.7932 -160.8056 65.6183 -170.8549 -51.808 23.823 -157.8918 177.2725 -0.0523 65.9578 -53.2956 -173.6124 -117.2666 123.4799 3.1631 -0.125 179.748 -177.2194 2.6537 0.2148 179.9935 0.2378 -179.6286 -0.2893 179.9363 -55.1749 74.2135 -170.5285 64.017 -166.5945 -51.3366 -178.2337 -48.8452 66.4127 172.6695 -68.3846 53.9088 54.6211 173.567 -64.1396 -64.0342 54.9117 177.2051 179.5898 59.9911 -60.6653 -58.2614 -177.8601 61.4835 60.9633 -58.6354 -179.2918 -49.9128 -169.1924 71.6201 -174.9955 65.7249 -53.4626 66.4781 -52.8015 -171.989 -56.8063 64.3533 -177.0568 173.0834 -65.7571 52.8328 56.244 177.4036 -64.0065 178.1705 -0.8954 -0.04 -179.1059 -178.0221 2.4796 0.3446 -179.1538 -0.1127 -178.8574 178.9769 0.2322 -0.5052 -178.9128 178.9838 0.5763 -0.0383 178.6888 179.895 -1.3779 0.3484 178.7397 -179.5849 -1.1936 143.1936 -36.7957 -36.8754 143.1354 -179.9839 -1.1251 0.0056 178.8644 179.8496 -1.2672 -0.14 178.7432 0.1047 179.6084 -178.7578 0.7459 0.1651 179.6313 -178.7213 0.7449 -0.0811 179.9415 -179.5824 0.4402 -0.0525 179.925 -179.5163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.8646797514 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 -0.0539002808 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.772075 0.000000 2.997659 2.357625 0.000000 2.865332 2.993178 1.365094 0.000000 4.873846 4.406303 2.190067 2.259483 0.000000 2.487892 3.810540 3.179257 3.719153 4.740136 0.000000 1.430424 2.373699 2.510720 3.033930 4.544172 1.560064 0.000000 2.449129 1.420649 1.459183 2.468873 3.610994 2.629335 1.540034 0.000000 2.995436 4.564627 3.149454 3.314983 4.059494 1.539098 2.586465 3.304682 0.000000 2.950852 4.825854 4.610601 4.958322 6.203662 1.541448 2.486115 3.902841 2.500633 0.000000 3.821290 4.262510 3.626169 4.563065 4.995186 1.538817 2.539677 3.001772 2.515831 2.503670 0.000000 4.123929 1.387172 2.953819 3.653684 4.578583 5.013775 3.689641 2.424360 5.680717 6.130658 5.209317 0.000000 4.277558 3.451252 1.344931 2.213558 1.325200 3.919683 3.637472 2.526677 3.637976 5.445895 3.972781 3.660948 0.000000 5.105507 2.461289 3.260224 4.250567 4.484637 5.417011 4.367430 2.917153 6.044695 6.675760 5.235719 1.394238 3.467720 0.000000 4.803956 2.352232 4.029150 4.374307 5.470915 6.154422 4.708442 3.634780 6.776231 7.149167 6.511459 1.395211 4.773698 2.416564 0.000000 4.113374 4.116801 2.096017 1.319896 1.363460 4.568886 4.183214 3.501219 3.822259 5.882432 5.230208 4.506337 2.103311 4.819481 5.201973 0.000000 6.901240 4.197938 5.275225 5.886458 6.121501 7.710301 6.480337 5.107284 8.279718 8.892593 7.656152 2.814210 5.448465 2.441800 2.434276 6.320529 0.000000 6.414031 3.708712 4.476347 5.342296 5.315287 6.804621 5.750681 4.296976 7.380705 8.066842 6.557632 2.406321 4.478959 1.393916 2.775917 5.734938 1.401291 0.000000 6.177101 3.638301 5.062527 5.443412 6.169301 7.399768 6.010676 4.810183 7.986531 8.457534 7.606966 2.410725 5.548948 2.787605 1.388853 6.061842 1.404890 2.401055 0.000000 8.376138 5.682091 6.653474 7.228265 7.247605 9.160821 7.958964 6.566462 9.698179 10.360794 9.032932 4.298743 6.680578 3.802495 3.796207 7.527339 1.484537 2.514312 2.517076 0.000000 9.155886 6.496841 7.761736 8.264243 8.505513 10.133959 8.835645 7.546095 10.762310 11.228350 10.068934 5.164464 7.928953 4.896440 4.389728 8.663282 2.513700 3.714438 3.030047 1.404592 0.000000 9.191594 6.535176 7.097010 7.706991 7.310322 9.748141 8.687250 7.207207 10.157053 11.053884 9.499104 5.161557 6.856564 4.392313 4.887842 7.785165 2.514004 3.028606 3.717440 1.404600 2.410039 0.000000 10.535855 7.873724 9.038815 9.531003 9.617664 11.475655 10.204514 8.885684 12.074258 12.594936 11.356632 6.527302 9.106003 6.162167 5.766910 9.836861 3.795937 4.889723 4.392935 2.434281 1.393566 2.783727 0.000000 10.567093 7.905366 8.475201 9.052785 8.579623 11.136249 10.076199 8.599697 11.538169 12.439388 10.854147 6.524979 8.189614 5.769412 6.154791 9.073994 3.796117 4.391064 4.892752 2.434274 2.783739 1.393536 2.409583 0.000000 11.184405 8.501077 9.361243 9.890195 9.657559 11.938482 10.771492 9.359613 12.434756 13.158982 11.719876 7.118080 9.227849 6.536525 6.531726 10.027540 4.303875 5.170061 5.172692 2.819339 2.419150 2.419139 1.395444 1.395467 0.000000 2.020197 2.499461 3.384155 4.008850 5.500292 2.147686 1.093432 2.092403 3.488987 2.589101 2.783978 3.771176 4.478354 4.471163 4.727897 5.196740 6.508291 5.819331 6.015026 7.974159 8.740169 8.804098 10.116318 10.171255 10.771818 0.000000 3.376327 2.078394 2.050508 3.319258 3.880968 2.821546 2.159935 1.088032 3.640753 4.132962 2.592757 2.683060 2.603489 2.676750 4.047820 4.126308 5.076255 4.041244 5.048899 6.475986 7.513790 7.016413 8.812332 8.391931 9.207417 2.430320 0.000000 3.957632 5.596543 4.155286 4.341017 4.796290 2.160179 3.516725 4.297572 1.093791 2.674321 2.772255 6.699886 4.448767 6.971700 7.835813 4.683636 9.265675 8.299166 9.031798 10.668623 11.759454 11.074097 13.059850 12.446379 13.381691 4.281954 4.478355 0.000000 3.455337 4.439314 2.563462 2.826266 3.064012 2.202236 2.936036 3.117480 1.091063 3.474308 2.750635 5.358321 2.728451 5.554580 6.493485 3.052338 7.766604 6.817825 7.597956 9.129587 10.272996 9.468119 11.540137 10.830086 11.799395 3.925887 3.371544 1.759160 0.000000 2.655304 4.703325 3.392240 3.120277 4.271282 2.190205 2.809233 3.650305 1.092649 2.788980 3.480666 5.882653 4.071252 6.449282 6.812722 3.685885 8.524090 7.770683 8.072561 9.954698 10.961805 10.479679 12.288196 11.860450 12.706095 3.753923 4.246817 1.764760 1.772576 0.000000 3.949768 5.804845 5.319449 5.673734 6.662847 2.174045 3.454970 4.757769 2.718949 1.093531 2.745141 7.068448 5.973845 7.496253 8.148807 6.441318 9.789697 8.882006 9.432966 11.243378 12.162263 11.862644 13.514554 13.245261 14.021678 3.612313 4.863304 2.430366 3.706485 3.119873 0.000000 3.319829 4.830583 5.084540 5.576537 6.875050 2.187581 2.722423 4.097691 3.467945 1.094577 2.741655 6.098758 5.970873 6.644264 7.086002 6.601877 8.808553 8.006932 8.371294 10.260976 11.045058 11.027160 12.410213 12.393816 13.038821 2.359320 4.206757 3.685864 4.341456 3.802040 1.771001 0.000000 2.622090 4.995312 4.845860 4.903894 6.426616 2.189613 2.731533 4.242311 2.764448 1.092521 3.470655 6.364590 5.816952 7.094538 7.230025 5.877447 9.175024 8.479194 8.589471 10.658330 11.471113 11.415115 12.853951 12.803916 13.476022 2.919033 4.711981 3.028757 3.800592 2.606240 1.769008 1.771949 0.000000 4.080355 4.151918 4.103109 5.142296 5.706647 2.189112 2.715914 3.134047 3.480093 2.810489 1.094832 5.036727 4.550113 5.044572 6.315316 5.940400 7.411575 6.331491 7.375231 8.769570 9.720473 9.315342 11.006129 10.649312 11.434877 2.524773 2.562953 3.792422 3.751911 4.339410 3.185407 2.602549 3.805463 0.000000 4.634199 5.348141 4.551522 5.395931 5.653238 2.166594 3.483437 4.068902 2.794315 2.672169 1.093496 6.296816 4.752874 6.267461 7.603691 5.938987 8.700696 7.559962 8.691050 10.054273 11.111885 10.462979 12.382442 11.803082 12.705251 3.707356 3.657617 2.603889 3.129889 3.802310 2.456481 2.977718 3.698465 1.768978 0.000000 4.196927 4.138896 3.133103 4.223506 4.222477 2.196514 2.899787 2.801417 2.731391 3.473004 1.093462 4.867164 3.158822 4.671175 6.229178 4.695915 7.109521 5.926897 7.210469 8.430750 9.556653 8.767984 10.799276 10.107625 11.054318 3.322753 2.205127 3.080475 2.512235 3.743738 3.717632 3.786489 4.339994 1.774656 1.763178 0.000000 0.971161 2.923614 2.568191 2.067524 4.181021 2.836418 1.963980 2.529264 2.862862 3.548409 4.162119 4.140373 3.804671 5.088601 4.780646 3.269016 6.813380 6.348299 6.105847 8.260791 9.105448 8.993046 10.460088 10.362817 11.037248 2.811727 3.545287 3.888918 3.111125 2.357176 4.428985 4.102383 3.199285 4.599277 4.958187 4.340610 0.000000 4.934304 3.802525 2.131322 3.240081 2.153394 4.176066 4.027986 2.848605 4.098431 5.711365 3.816436 3.843323 1.078078 3.282045 5.074107 3.160624 5.382921 4.219040 5.719419 6.544000 7.839683 6.613752 8.971174 7.922404 9.014441 4.708313 2.484833 4.778407 3.207804 4.741449 6.167953 6.126817 6.255059 4.285685 4.550048 2.834751 4.619013 0.000000 5.084801 2.754968 3.031082 4.246615 4.189091 4.891139 4.106914 2.679127 5.519913 6.212030 4.467371 2.166209 3.015370 1.081296 3.406506 4.737674 3.409349 2.139508 3.868553 4.653282 5.807137 5.042151 7.011316 6.391629 7.268336 4.252505 2.084057 6.351393 4.989765 6.083166 6.926791 6.206974 6.765868 4.304428 5.440179 3.800503 5.096728 2.559176 0.000000 4.479045 2.536882 4.332944 4.412235 5.878470 6.210976 4.685542 3.901713 6.820036 7.045734 6.794107 2.142745 5.277944 3.391942 1.083541 5.362580 3.419137 3.859320 2.156292 4.671776 5.071094 5.820388 6.422793 7.029837 7.294713 4.683213 4.524774 7.898268 6.664496 6.700001 8.091695 6.985981 6.970678 6.621065 7.876463 6.650728 4.478765 5.732578 4.296959 0.000000 4.717015 4.995430 3.136844 2.099215 2.155544 5.370682 5.024557 4.489086 4.450932 6.566429 6.156451 5.373228 3.144575 5.764900 5.891069 1.078807 7.040561 6.588273 6.702582 8.175172 9.269308 8.403799 10.399545 9.637298 10.572563 6.054876 5.180420 5.228960 3.758421 4.110269 7.085096 7.355207 6.425747 6.913976 6.798174 5.674541 3.784324 4.173325 5.763302 5.937801 0.000000 7.225932 4.587818 5.062669 6.029825 5.637118 7.316678 6.427885 4.956376 7.861094 8.625606 6.866550 3.379821 4.808862 2.134158 3.859421 6.273283 2.156207 1.083759 3.390132 2.729289 3.995462 2.783047 4.961136 4.048282 4.989463 6.504960 4.509560 8.702635 7.224454 8.357215 9.359655 8.566329 9.135228 6.637374 7.795024 6.135799 7.153937 4.336293 2.435026 4.942781 7.143478 0.000000 6.843247 4.486371 5.956844 6.170929 7.000829 8.285176 6.840434 5.735661 8.849534 9.273679 8.589498 3.385567 6.489980 3.871044 2.134562 6.777042 2.160027 3.389894 1.083710 2.733260 2.785621 3.999623 4.051561 4.965686 4.993736 6.822878 6.061062 9.915078 8.492696 8.844226 10.280951 9.175965 9.318596 8.353114 9.679288 8.234430 6.756485 6.732410 4.952120 2.468844 7.303508 4.297363 0.000000 8.799486 6.217601 7.755783 8.213174 8.736323 9.940035 8.562947 7.395197 10.656553 10.923724 9.967078 4.979673 8.102475 4.963434 4.042531 8.759113 2.724703 3.989629 2.779091 2.158076 1.084094 3.396554 2.144647 3.867650 3.396235 8.378663 7.439742 11.674515 10.267793 10.802076 11.900874 10.679481 11.110223 9.561924 11.030462 9.563812 8.823137 8.082722 5.935506 4.564171 9.368297 4.475321 2.338947 0.000000 8.861573 6.288295 6.516692 7.170235 6.515894 9.229288 8.289016 6.766471 9.536757 10.605622 8.922485 4.973964 6.108240 4.041903 4.952310 7.123505 2.724885 2.778892 3.992252 2.157845 3.396368 1.084040 3.867576 2.144764 3.396297 8.502095 6.522815 10.410565 8.777288 9.906815 11.353559 10.653421 11.007661 8.825632 9.843262 8.113463 8.607403 5.808728 4.530501 5.940013 7.757831 2.338678 4.478811 4.299175 0.000000 11.198312 8.579244 9.900459 10.354278 10.576532 12.248441 10.925264 9.672994 12.901918 13.298547 12.170132 7.275912 10.051645 7.026504 6.405592 10.723414 4.659835 5.813128 5.057385 3.411788 2.147333 3.868135 1.084443 3.394931 2.154159 10.773080 9.634100 13.902727 12.418537 13.080974 14.247310 13.063289 13.522214 11.771007 13.207674 11.669425 11.163143 9.945816 7.906878 6.945835 11.266093 5.944058 4.553234 2.461083 4.952011 0.000000 11.249671 8.631013 8.966758 9.555666 8.839721 11.677825 10.711481 9.201238 11.995474 13.036427 11.326198 7.272314 8.530323 6.406373 7.018140 9.444590 4.660193 5.056229 5.816340 3.411838 3.868141 2.147397 3.394866 1.084440 2.154087 10.866546 8.942080 12.860809 11.220310 12.355874 13.790916 13.037876 13.437807 11.174519 12.228798 10.509883 10.998218 8.206580 6.910446 7.922404 9.979663 4.550987 5.948723 4.952082 2.461456 4.295092 0.000000 12.265655 9.585143 10.418242 10.934838 10.637965 13.011353 11.853872 10.437424 13.496129 14.237201 12.768280 8.202224 10.245354 7.604443 7.599990 11.030010 5.388020 6.229662 6.232315 3.903484 3.402392 3.402304 2.156292 2.156195 1.084145 11.850354 10.270385 14.435792 12.843040 13.771425 15.094072 14.111377 14.559700 12.477789 13.742464 12.086629 12.110190 10.013563 8.309528 8.337570 11.545324 5.986200 5.990544 4.290844 4.290848 2.486178 2.485878 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:-3.6121,-1.2721,-1.4524;-1.0196,-1.1752,-.4759;-2.0039,.9555,-.2536;-2.3403,1.2942,-1.5325;-1.8875,3.1417,-.3131;-4.5869,-.6101,.7387;-3.3548,-1.151,-.0506;-2.0186,-.4295,.2055;-5.1132,.7299,.1942;-5.6991,-1.6677,.5959;-4.2352,-.4605,2.2293;.3177,-.8706,-.2686;-1.7408,2.0697,.4521;.8156,-.236,.8687;1.1887,-1.2781,-1.2795;-2.2578,2.6114,-1.5134;3.0839,-.4179,-.0169;2.1873,-.0159,.9822;2.5538,-1.0577,-1.1498;4.5424,-.1751,.116;5.4757,-1.1157,-.3497;5.0271,1.0014,.711;6.8449,-.8879,-.2246;6.3962,1.2275,.8383;7.3123,.2844,.3707;-3.176,-2.1698,.304;-1.825,-.3986,1.2757;-6.047,.9816,.7051;-4.4186,1.5537,.3652;-5.3265,.6719,-.8758;-6.593,-1.3468,1.1378;-5.3805,-2.6309,1.0068;-5.9735,-1.8168,-.4511;-3.7753,-1.3726,2.6234;-5.1455,-.2684,2.804;-3.5524,.3747,2.4074;-3.4748,-.4025,-1.8623;-1.4563,2.0492,1.4918;.1647,.0771,1.6733;.7835,-1.7574,-2.1628;-2.4665,3.2069,-2.3884;2.5602,.4617,1.8808;3.2121,-1.3655,-1.9538;5.1291,-2.0407,-.7964;4.3288,1.7533,1.0605;7.5468,-1.6315,-.5858;6.7474,2.1459,1.2957;8.3775,.4611,.4688; 0.5712628 0.0907993 0.0865478 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= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-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 -1091.03354078367 -1091.03354078374 -0.000000000069 -1091.03354078 2 1.086274403240e+03 -6.797981475392e+03 2.490852878387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 3.55D+02 1.23D+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= 4.37D+01 1.14D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.21D-01 7.28D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.48D-03 3.99D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.09D-06 1.18D-04. 129 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 5.18D-09 7.72D-06. 46 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 7.38D-12 1.64D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 8.99D-15 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 898 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 467.399 15.496 355.082 9.825 42.499 338.391 459.156 16.516 375.545 10.722 53.161 361.378 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT144045.700S Sat Jul 3 15:29:34 2021 -19.16884 -19.12788 -14.41280 -14.35611 -14.32229 -10.28640 -10.25173 -10.24365 -10.23370 -10.23350 -10.18944 -10.18732 -10.18552 -10.18110 -10.18044 -10.18028 -10.17761 -10.17566 -10.17560 -10.17501 -10.17497 -10.17415 -10.15252 -10.14964 -10.14902 -1.10827 -1.07730 -1.03048 -0.91887 -0.87635 -0.86278 -0.85250 -0.81928 -0.78806 -0.76116 -0.75377 -0.74802 -0.71620 -0.68421 -0.68168 -0.66725 -0.64742 -0.63906 -0.62764 -0.60664 -0.59770 -0.58548 -0.56660 -0.54769 -0.54121 -0.52772 -0.51937 -0.48747 -0.48346 -0.47837 -0.46698 -0.46438 -0.45396 -0.45116 -0.44367 -0.44066 -0.43570 -0.43003 -0.42925 -0.42023 -0.41788 -0.41013 -0.39049 -0.38844 -0.38000 -0.37706 -0.37453 -0.37227 -0.36065 -0.35791 -0.35376 -0.34599 -0.34538 -0.33741 -0.33098 -0.32600 -0.32068 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1.91202 1.91553 1.92744 1.93154 1.93752 1.94525 1.94705 1.95282 1.95677 1.96863 1.97587 1.98032 2.00240 2.01222 2.01699 2.02006 2.02744 2.02985 2.03294 2.03821 2.05220 2.06381 2.06774 2.08846 2.09140 2.09615 2.09845 2.11098 2.12291 2.12730 2.14546 2.15514 2.17106 2.19953 2.21093 2.21485 2.23127 2.23904 2.26279 2.26608 2.27551 2.28209 2.29812 2.31030 2.33160 2.33919 2.34774 2.35208 2.35830 2.39831 2.39937 2.40494 2.42177 2.42446 2.42805 2.44042 2.44430 2.44779 2.45315 2.45985 2.46764 2.47921 2.49464 2.50844 2.53519 2.54148 2.54806 2.55114 2.56243 2.57335 2.58071 2.60033 2.60466 2.61591 2.61677 2.63413 2.63788 2.64505 2.66228 2.66588 2.67177 2.67574 2.68146 2.69321 2.70438 2.70544 2.71005 2.72635 2.73242 2.74508 2.74643 2.75925 2.76209 2.76459 2.76863 2.77334 2.79127 2.80156 2.80479 2.81081 2.81374 2.82151 2.82320 2.83718 2.83921 2.84576 2.85503 2.85966 2.86546 2.87364 2.87904 2.88377 2.89963 2.91735 2.92311 2.93059 2.93597 2.94243 2.95149 2.96104 2.98091 2.98623 3.00634 3.01326 3.03534 3.04167 3.05152 3.06400 3.08571 3.09037 3.09619 3.11756 3.12868 3.14110 3.15840 3.17792 3.19101 3.20345 3.21665 3.23019 3.23613 3.25453 3.27905 3.28285 3.29461 3.31548 3.33514 3.36451 3.38056 3.40595 3.44031 3.46882 3.49988 3.52562 3.53050 3.55678 3.57875 3.59120 3.63537 3.64307 3.65234 3.68794 3.71019 3.72984 3.79058 3.80283 3.80508 3.80873 3.83545 3.83928 3.84097 3.86631 3.88089 3.94066 3.95221 3.98543 3.99102 4.02799 4.03340 4.04298 4.05973 4.14784 4.15298 4.16947 4.17555 4.20397 4.21166 4.24957 4.29907 4.30358 4.34762 4.48459 4.50929 4.68561 4.81110 4.83075 4.86654 5.07003 5.12313 5.17579 5.41660 5.43723 5.45241 5.68089 5.83279 23.58251 23.73208 23.78437 23.81938 23.82259 23.93536 23.94594 23.95736 23.96486 23.96573 23.97651 23.98999 23.99944 24.02247 24.04137 24.07571 24.09793 24.10976 24.18185 24.19554 35.50918 35.53384 35.69931 49.96517 50.00707 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 -0.320075 0.037840 0.373030 -0.377103 -0.201062 0.641348 -0.424329 -0.683699 -0.689810 -0.610684 -0.619898 -0.395728 -0.111643 0.305244 -0.278099 -0.072161 1.030262 -0.187406 -0.577270 1.200250 -0.534670 -0.564607 -0.300233 -0.411535 -0.276479 0.198587 0.243580 0.163133 0.153168 0.169242 0.156070 0.151739 0.158581 0.162667 0.164228 0.150188 0.290769 0.213261 0.173239 0.163337 0.187071 0.165142 0.165719 0.161523 0.165344 0.164029 0.163892 0.164007 -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 -0.029306 0.037840 0.373030 -0.377103 -0.201062 0.641348 -0.225742 -0.440119 -0.204267 -0.144294 -0.142815 -0.395728 0.101618 0.478483 -0.114762 0.114910 1.030262 -0.022264 -0.411551 1.200250 -0.373146 -0.399262 -0.136204 -0.247643 -0.112472 0.00000 2.16682919e-01 1.71100198e-01 2.04580892e+00 4.67398518e+02 1.54961721e+01 3.55082060e+02 9.82468503e+00 4.24987106e+01 3.38390989e+02 -0.0005 0.0001 0.0011 5.1548 5.4048 8.3697 16.1773 28.5039 48.1380 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 15.6018 28.3948 48.0901 55.7596 62.9467 80.4799 87.6007 105.5254 121.8672 136.6587 164.3673 187.2523 214.6975 230.3725 250.2652 269.8858 293.4581 297.6552 318.3288 324.0731 334.3431 342.5435 380.2900 394.6693 405.7791 415.3067 416.7925 431.9681 452.3428 469.2508 517.8980 540.2220 545.0293 576.2445 602.4216 629.9649 636.8862 652.0420 678.6026 711.2690 716.1096 723.3424 738.9521 778.7214 780.0913 818.2360 840.1487 855.1395 860.0052 861.1452 890.9273 901.6296 919.0820 936.6483 938.9143 944.9055 947.8632 972.8043 973.3204 984.6891 989.8779 996.2803 1009.1882 1010.0954 1013.8024 1018.8476 1038.1118 1041.9536 1049.2054 1062.5799 1070.1531 1105.1888 1106.0905 1137.7255 1149.8920 1179.3173 1203.3203 1209.0897 1214.1487 1222.9847 1225.1098 1238.6573 1247.9925 1267.1481 1296.2874 1298.9951 1304.6212 1311.6514 1323.6794 1344.4123 1356.9331 1362.8478 1366.3534 1395.8369 1401.6157 1411.6033 1420.4873 1425.8974 1435.2135 1441.0551 1467.2490 1474.4717 1475.7567 1479.2906 1482.5461 1499.2507 1502.0826 1511.4114 1515.8371 1540.0902 1545.5793 1602.9370 1618.9234 1635.7961 1642.0996 3017.3651 3022.0345 3035.3580 3062.4686 3082.2084 3085.1864 3087.5250 3091.1165 3098.4474 3115.3593 3136.5013 3164.8478 3170.2795 3177.8843 3180.7952 3182.7905 3186.1720 3193.0438 3196.0295 3216.6842 3264.7632 3276.5481 3663.6309 5.4993 4.3512 4.4718 3.3840 5.4151 4.2167 4.1205 5.0778 4.7778 5.3645 5.7868 5.2600 4.1313 5.0593 1.0844 1.8815 1.8776 3.1454 2.1831 2.1559 2.2412 5.2574 2.2188 5.4555 2.3419 4.5991 2.9222 3.0981 1.1546 2.5687 3.2476 3.9544 3.2145 2.9556 5.6861 6.4363 4.4838 6.4444 3.1029 1.6883 5.6595 5.6845 3.4954 2.2644 3.6907 4.0226 1.2889 2.9841 1.2963 1.8649 1.4593 3.3712 1.4082 1.4666 5.3830 1.7745 1.7282 1.2668 1.3253 2.8390 1.3749 1.3917 5.0988 1.3241 5.2998 5.6010 2.8154 1.6450 1.8932 1.9348 2.6260 2.7637 1.6501 2.0997 1.3531 1.0995 1.4496 1.5170 2.2061 1.8812 1.7147 2.1154 3.7140 2.6411 2.1963 3.9012 3.1926 1.6620 7.8053 1.4499 3.1141 1.4723 1.3163 1.2303 1.2362 1.3422 1.5987 1.2354 2.5994 1.2816 2.7264 2.3822 1.0477 1.0452 1.0479 1.0617 1.0562 1.0559 2.0692 3.4225 2.5317 5.1743 6.3304 5.4075 5.8303 1.0354 1.0360 1.0381 1.0854 1.1023 1.1016 1.1022 1.1006 1.1014 1.1003 1.0865 1.0862 1.0881 1.0907 1.0901 1.0908 1.0930 1.0982 1.0953 1.0920 1.0969 1.1004 1.0673 0.0008 0.0021 0.0061 0.0062 0.0126 0.0161 0.0186 0.0333 0.0418 0.0590 0.0921 0.1087 0.1122 0.1582 0.0400 0.0807 0.0953 0.1642 0.1303 0.1334 0.1476 0.3635 0.1891 0.5007 0.2272 0.4674 0.2991 0.3406 0.1392 0.3333 0.5132 0.6800 0.5626 0.5782 1.2158 1.5049 1.0716 1.6143 0.8419 0.5032 1.7100 1.7524 1.1246 0.8090 1.3233 1.5868 0.5360 1.2857 0.5649 0.8148 0.6825 1.6147 0.7008 0.7581 2.7959 0.9335 0.9148 0.7064 0.7398 1.6219 0.7938 0.8139 3.0596 0.7960 3.2093 3.4256 1.7877 1.0522 1.2279 1.2871 1.7719 1.9889 1.1894 1.6013 1.0542 0.9010 1.2367 1.3066 1.9161 1.6578 1.5163 1.9122 3.4081 2.4986 2.1745 3.8785 3.2015 1.6847 8.0575 1.5440 3.3783 1.6112 1.4479 1.4124 1.4309 1.5758 1.9006 1.4799 3.1547 1.5681 3.4582 3.0514 1.3444 1.3475 1.3570 1.4060 1.4040 1.4211 2.8012 4.7828 3.5632 7.8331 9.7754 8.5251 9.2627 5.5540 5.5746 5.6354 5.9977 6.1699 6.1777 6.1906 6.1958 6.2301 6.2920 6.2975 6.4101 6.4434 6.4900 6.4984 6.5104 6.5374 6.5967 6.5919 6.6574 6.8885 6.9603 8.4400 0.1998 0.7223 0.8057 0.6576 0.2493 0.1075 1.7205 0.0826 0.3292 4.3366 0.5482 6.4375 0.4384 5.9947 0.3605 3.6516 0.9665 1.0003 4.7737 1.3514 1.1953 0.4650 2.1755 7.4296 1.5430 2.3254 0.2723 0.2107 230.8536 20.7370 23.9479 15.1393 12.1585 24.4570 19.7801 0.6639 18.8053 1.0351 76.8184 91.1460 15.3346 11.2043 7.7083 96.2310 25.1101 27.0957 2.2744 65.9100 12.6442 62.5019 30.6195 89.9401 6.5651 5.2777 14.5485 1.0484 16.1479 9.5111 0.4149 150.2237 4.9561 0.1602 5.4454 0.3753 73.0716 12.8530 13.2567 45.9448 80.2578 5.2619 190.8281 125.6400 8.6823 76.9533 25.3689 0.4955 205.0534 170.0260 43.5377 27.2295 82.5149 162.3474 115.7387 2.1297 59.0466 12.3985 1.7228 27.4630 13.7021 3.8447 42.1164 1.3160 2.8480 13.2016 18.1211 9.1153 5.2628 3.7279 0.9540 74.3673 85.3852 7.7860 1.9840 2.9291 2.6071 15.8568 11.3479 26.2874 159.9326 88.4634 121.3655 4.6302 14.6663 43.6553 46.3986 43.6435 48.9995 37.9493 29.5487 4.3092 109.8802 38.8529 58.5242 69.4497 53.8249 7.2663 5.0144 2.2450 26.5120 3.3422 2.1999 34.7775 19.7577 6.5220 7.2338 0.5261 9.0233 359.7482 -0.00 -0.00 0.00 -0.03 -0.11 0.08 0.06 -0.07 0.03 0.12 -0.06 0.02 0.20 -0.07 0.01 -0.04 0.07 -0.03 -0.04 -0.00 0.01 -0.02 -0.06 0.04 0.05 0.09 -0.05 -0.09 0.12 -0.07 -0.08 0.05 -0.02 -0.02 -0.09 0.06 0.11 -0.07 0.02 -0.02 -0.14 0.08 -0.04 -0.01 0.02 0.20 -0.07 0.00 -0.04 -0.02 0.02 -0.02 -0.10 0.06 -0.04 0.03 -0.00 -0.04 0.04 -0.01 -0.02 0.10 -0.09 -0.07 0.02 0.04 -0.02 0.15 -0.13 -0.08 0.07 0.00 -0.05 0.14 -0.08 -0.10 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Gaussian 16 3-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_RR/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_RR 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 2129.8646797514 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 -0.0539002808 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772075 0.000000 2.997659 2.357625 0.000000 2.865332 2.993178 1.365094 0.000000 4.873846 4.406303 2.190067 2.259483 0.000000 2.487892 3.810540 3.179257 3.719153 4.740136 0.000000 1.430424 2.373699 2.510720 3.033930 4.544172 1.560064 0.000000 2.449129 1.420649 1.459183 2.468873 3.610994 2.629335 1.540034 0.000000 2.995436 4.564627 3.149454 3.314983 4.059494 1.539098 2.586465 3.304682 0.000000 2.950852 4.825854 4.610601 4.958322 6.203662 1.541448 2.486115 3.902841 2.500633 0.000000 3.821290 4.262510 3.626169 4.563065 4.995186 1.538817 2.539677 3.001772 2.515831 2.503670 0.000000 4.123929 1.387172 2.953819 3.653684 4.578583 5.013775 3.689641 2.424360 5.680717 6.130658 5.209317 0.000000 4.277558 3.451252 1.344931 2.213558 1.325200 3.919683 3.637472 2.526677 3.637976 5.445895 3.972781 3.660948 0.000000 5.105507 2.461289 3.260224 4.250567 4.484637 5.417011 4.367430 2.917153 6.044695 6.675760 5.235719 1.394238 3.467720 0.000000 4.803956 2.352232 4.029150 4.374307 5.470915 6.154422 4.708442 3.634780 6.776231 7.149167 6.511459 1.395211 4.773698 2.416564 0.000000 4.113374 4.116801 2.096017 1.319896 1.363460 4.568886 4.183214 3.501219 3.822259 5.882432 5.230208 4.506337 2.103311 4.819481 5.201973 0.000000 6.901240 4.197938 5.275225 5.886458 6.121501 7.710301 6.480337 5.107284 8.279718 8.892593 7.656152 2.814210 5.448465 2.441800 2.434276 6.320529 0.000000 6.414031 3.708712 4.476347 5.342296 5.315287 6.804621 5.750681 4.296976 7.380705 8.066842 6.557632 2.406321 4.478959 1.393916 2.775917 5.734938 1.401291 0.000000 6.177101 3.638301 5.062527 5.443412 6.169301 7.399768 6.010676 4.810183 7.986531 8.457534 7.606966 2.410725 5.548948 2.787605 1.388853 6.061842 1.404890 2.401055 0.000000 8.376138 5.682091 6.653474 7.228265 7.247605 9.160821 7.958964 6.566462 9.698179 10.360794 9.032932 4.298743 6.680578 3.802495 3.796207 7.527339 1.484537 2.514312 2.517076 0.000000 9.155886 6.496841 7.761736 8.264243 8.505513 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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:-3.6121,-1.2721,-1.4524;-1.0196,-1.1752,-.4759;-2.0039,.9555,-.2536;-2.3403,1.2942,-1.5325;-1.8875,3.1417,-.3131;-4.5869,-.6101,.7387;-3.3548,-1.151,-.0506;-2.0186,-.4295,.2055;-5.1132,.7299,.1942;-5.6991,-1.6677,.5959;-4.2352,-.4605,2.2293;.3177,-.8706,-.2686;-1.7408,2.0697,.4521;.8156,-.236,.8687;1.1887,-1.2781,-1.2795;-2.2578,2.6114,-1.5134;3.0839,-.4179,-.0169;2.1873,-.0159,.9822;2.5538,-1.0577,-1.1498;4.5424,-.1751,.116;5.4757,-1.1157,-.3497;5.0271,1.0014,.711;6.8449,-.8879,-.2246;6.3962,1.2275,.8383;7.3123,.2844,.3707;-3.176,-2.1698,.304;-1.825,-.3986,1.2757;-6.047,.9816,.7051;-4.4186,1.5537,.3652;-5.3265,.6719,-.8758;-6.593,-1.3468,1.1378;-5.3805,-2.6309,1.0068;-5.9735,-1.8168,-.4511;-3.7753,-1.3726,2.6234;-5.1455,-.2684,2.804;-3.5524,.3747,2.4074;-3.4748,-.4025,-1.8623;-1.4563,2.0492,1.4918;.1647,.0771,1.6733;.7835,-1.7574,-2.1628;-2.4665,3.2069,-2.3884;2.5602,.4617,1.8808;3.2121,-1.3655,-1.9538;5.1291,-2.0407,-.7964;4.3288,1.7533,1.0605;7.5468,-1.6315,-.5858;6.7474,2.1459,1.2957;8.3775,.4611,.4688; 0.5712628 0.0907993 0.0865478 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= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-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 -1091.03354078377 -1091.03354078366 0.000000000111 -1091.03354078 2 1.086274403233e+03 -6.797981475408e+03 2.490852878410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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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2.09615 2.09845 2.11098 2.12291 2.12730 2.14546 2.15514 2.17106 2.19953 2.21093 2.21485 2.23127 2.23904 2.26279 2.26608 2.27551 2.28209 2.29812 2.31030 2.33160 2.33919 2.34774 2.35208 2.35830 2.39831 2.39937 2.40494 2.42177 2.42446 2.42805 2.44042 2.44430 2.44779 2.45315 2.45985 2.46764 2.47921 2.49464 2.50844 2.53519 2.54148 2.54806 2.55114 2.56243 2.57335 2.58071 2.60033 2.60466 2.61591 2.61677 2.63413 2.63788 2.64505 2.66228 2.66588 2.67177 2.67574 2.68146 2.69321 2.70438 2.70544 2.71005 2.72635 2.73242 2.74508 2.74643 2.75925 2.76209 2.76459 2.76863 2.77334 2.79127 2.80156 2.80479 2.81081 2.81374 2.82151 2.82320 2.83718 2.83921 2.84576 2.85503 2.85966 2.86546 2.87364 2.87904 2.88377 2.89963 2.91735 2.92311 2.93059 2.93597 2.94243 2.95149 2.96104 2.98091 2.98623 3.00634 3.01326 3.03534 3.04167 3.05152 3.06400 3.08571 3.09037 3.09619 3.11756 3.12868 3.14110 3.15840 3.17792 3.19101 3.20345 3.21665 3.23019 3.23613 3.25453 3.27905 3.28285 3.29461 3.31548 3.33514 3.36451 3.38056 3.40595 3.44031 3.46882 3.49988 3.52562 3.53050 3.55678 3.57875 3.59120 3.63537 3.64307 3.65234 3.68794 3.71019 3.72984 3.79058 3.80283 3.80508 3.80873 3.83545 3.83928 3.84097 3.86631 3.88089 3.94066 3.95221 3.98543 3.99102 4.02799 4.03340 4.04298 4.05973 4.14784 4.15298 4.16947 4.17555 4.20397 4.21166 4.24957 4.29907 4.30358 4.34762 4.48459 4.50929 4.68561 4.81110 4.83075 4.86654 5.07003 5.12313 5.17579 5.41660 5.43723 5.45241 5.68089 5.83279 23.58251 23.73208 23.78437 23.81938 23.82259 23.93536 23.94594 23.95736 23.96486 23.96573 23.97651 23.98999 23.99944 24.02247 24.04137 24.07571 24.09793 24.10976 24.18185 24.19554 35.50918 35.53384 35.69931 49.96517 50.00707 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 -0.320075 0.037840 0.373030 -0.377103 -0.201062 0.641348 -0.424329 -0.683699 -0.689810 -0.610684 -0.619898 -0.395728 -0.111643 0.305244 -0.278099 -0.072161 1.030262 -0.187406 -0.577270 1.200250 -0.534670 -0.564607 -0.300233 -0.411535 -0.276479 0.198587 0.243580 0.163133 0.153168 0.169242 0.156070 0.151739 0.158581 0.162667 0.164228 0.150188 0.290769 0.213261 0.173239 0.163337 0.187071 0.165142 0.165719 0.161523 0.165344 0.164029 0.163892 0.164007 -0.00000 0.5508 0.4349 5.1999 5.2471 -140.0833 -161.4439 -144.8082 -3.7562 -13.0851 0.1263 8.6951 -12.6654 3.9703 -3.7562 -13.0851 0.1263 63.5914 -46.5909 -7.2463 30.3703 16.0682 36.1246 -24.4083 19.4504 -4.5230 56.0535 -13513.4861 -1954.5984 -1012.8319 -88.9285 -137.5651 86.3998 -34.7815 1.1521 -6.8506 -2702.7056 -2684.5296 -405.4591 77.9385 5.9047 -53.1690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 PAULAPLA 2021-07-03T00:00:00.000 0 Wavefunction bitertanol_RR CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0335408 RMSD=1.095e-10 Dipole=0.2297049,0.4051337,2.0111348 Quadrupole=6.4075063,-9.3668768,2.9593705,-3.5870003,-9.4106062,1.3548678 PG=C01 [X(C20H23N3O2)] 0 -3.6447040434 -1.5312002378 -1.2347579933 0 -1.046721147 -1.2794695467 -0.3012065311 0 -2.068237626 0.8453355524 -0.3112910332 0 -2.4209264822 1.0313178386 -1.6168568805 0 -1.992466262 3.0124349536 -0.6184284144 0 -4.614072256 -0.6425901312 0.8771852876 0 -3.3784951209 -1.2478978284 0.1418270526 0 -2.0537789663 -0.4788964739 0.3014207504 0 -5.1691847775 0.6178189146 0.190131403 0 -5.7077348172 -1.7287924223 0.8658109862 0 -4.2534031033 -0.3193470263 2.337797703 0 0.2863926343 -0.9301720849 -0.1429536235 0 -1.8200421637 2.0366288 0.2614739609 0 0.7815165897 -0.1624576783 0.9103108693 0 1.1566525508 -1.4341688419 -1.1100368361 0 -2.3624341772 2.3434383298 -1.7474057758 0 3.045651954 -0.403958923 0.0284052282 0 2.1498354313 0.0928589844 0.9845959231 0 2.5184753325 -1.176925439 -1.0196041349 0 4.5004440839 -0.1223395128 0.1185175836 0 5.4472269803 -1.0932815128 -0.2472040542 0 4.9681557956 1.1220612383 0.5719638564 0 6.8128834616 -0.8290798981 -0.1623157769 0 6.3338951142 1.3848680834 0.6593262213 0 7.2634316529 0.4109698646 0.2921592814 0 -3.1781993437 -2.2167695393 0.6074053971 0 -1.8523622323 -0.3238354036 1.3593436337 0 -6.1033867039 0.9094644769 0.6785872933 0 -4.4885083985 1.4676535712 0.2599749472 0 -5.3898980069 0.4354538535 -0.8643406277 0 -6.6030630677 -1.3641511548 1.3769226235 0 -5.3682146854 -2.6336341738 1.3797043547 0 -5.987615661 -2.0000729183 -0.154813752 0 -3.7737121913 -1.1728504674 2.8277831502 0 -5.1624525429 -0.079225193 2.8961024533 0 -3.5846113721 0.5424106355 2.4136278771 0 -3.5266250505 -0.7112450111 -1.7415950319 0 -1.5269863462 2.1387332151 1.2939205427 0 0.1313306544 0.2283290347 1.6808593803 0 0.7533646504 -2.0172882368 -1.9294222176 0 -2.5889917927 2.8324370572 -2.6819517993 0 2.5209302531 0.6754065398 1.8197364389 0 3.1758916902 -1.5621235504 -1.7902234359 0 5.1141378903 -2.068733184 -0.5830683587 0 4.2590065907 1.8964910434 0.841238787 0 7.5254741931 -1.5964108215 -0.4441555932 0 6.6717077608 2.3550796615 1.0065770012 0 8.3258871358 0.616109448 0.3590705961 Gaussian 16 3-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:-3.6447,-1.5312,-1.2348;-1.0467,-1.2795,-.3012;-2.0682,.8453,-.3113;-2.4209,1.0313,-1.6169;-1.9925,3.0124,-.6184;-4.6141,-.6426,.8772;-3.3785,-1.2479,.1418;-2.0538,-.4789,.3014;-5.1692,.6178,.1901;-5.7077,-1.7288,.8658;-4.2534,-.3193,2.3378;.2864,-.9302,-.143;-1.82,2.0366,.2615;.7815,-.1625,.9103;1.1567,-1.4342,-1.11;-2.3624,2.3434,-1.7474;3.0457,-.404,.0284;2.1498,.0929,.9846;2.5185,-1.1769,-1.0196;4.5004,-.1223,.1185;5.4472,-1.0933,-.2472;4.9682,1.1221,.572;6.8129,-.8291,-.1623;6.3339,1.3849,.6593;7.2634,.411,.2922;-3.1782,-2.2168,.6074;-1.8524,-.3238,1.3593;-6.1034,.9095,.6786;-4.4885,1.4677,.26;-5.3899,.4355,-.8643;-6.6031,-1.3642,1.3769;-5.3682,-2.6336,1.3797;-5.9876,-2.0001,-.1548;-3.7737,-1.1728,2.8278;-5.1625,-.0792,2.8961;-3.5846,.5424,2.4136;-3.5266,-.7112,-1.7416;-1.527,2.1387,1.2939;.1313,.2283,1.6809;.7534,-2.0173,-1.9294;-2.589,2.8324,-2.682;2.5209,.6754,1.8197;3.1759,-1.5621,-1.7902;5.1141,-2.0687,-.5831;4.259,1.8965,.8412;7.5255,-1.5964,-.4442;6.6717,2.3551,1.0066;8.3259,.6161,.3591; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/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_RR 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 2129.8646797514 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 -0.0539002808 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772075 0.000000 2.997659 2.357625 0.000000 2.865332 2.993178 1.365094 0.000000 4.873846 4.406303 2.190067 2.259483 0.000000 2.487892 3.810540 3.179257 3.719153 4.740136 0.000000 1.430424 2.373699 2.510720 3.033930 4.544172 1.560064 0.000000 2.449129 1.420649 1.459183 2.468873 3.610994 2.629335 1.540034 0.000000 2.995436 4.564627 3.149454 3.314983 4.059494 1.539098 2.586465 3.304682 0.000000 2.950852 4.825854 4.610601 4.958322 6.203662 1.541448 2.486115 3.902841 2.500633 0.000000 3.821290 4.262510 3.626169 4.563065 4.995186 1.538817 2.539677 3.001772 2.515831 2.503670 0.000000 4.123929 1.387172 2.953819 3.653684 4.578583 5.013775 3.689641 2.424360 5.680717 6.130658 5.209317 0.000000 4.277558 3.451252 1.344931 2.213558 1.325200 3.919683 3.637472 2.526677 3.637976 5.445895 3.972781 3.660948 0.000000 5.105507 2.461289 3.260224 4.250567 4.484637 5.417011 4.367430 2.917153 6.044695 6.675760 5.235719 1.394238 3.467720 0.000000 4.803956 2.352232 4.029150 4.374307 5.470915 6.154422 4.708442 3.634780 6.776231 7.149167 6.511459 1.395211 4.773698 2.416564 0.000000 4.113374 4.116801 2.096017 1.319896 1.363460 4.568886 4.183214 3.501219 3.822259 5.882432 5.230208 4.506337 2.103311 4.819481 5.201973 0.000000 6.901240 4.197938 5.275225 5.886458 6.121501 7.710301 6.480337 5.107284 8.279718 8.892593 7.656152 2.814210 5.448465 2.441800 2.434276 6.320529 0.000000 6.414031 3.708712 4.476347 5.342296 5.315287 6.804621 5.750681 4.296976 7.380705 8.066842 6.557632 2.406321 4.478959 1.393916 2.775917 5.734938 1.401291 0.000000 6.177101 3.638301 5.062527 5.443412 6.169301 7.399768 6.010676 4.810183 7.986531 8.457534 7.606966 2.410725 5.548948 2.787605 1.388853 6.061842 1.404890 2.401055 0.000000 8.376138 5.682091 6.653474 7.228265 7.247605 9.160821 7.958964 6.566462 9.698179 10.360794 9.032932 4.298743 6.680578 3.802495 3.796207 7.527339 1.484537 2.514312 2.517076 0.000000 9.155886 6.496841 7.761736 8.264243 8.505513 10.133959 8.835645 7.546095 10.762310 11.228350 10.068934 5.164464 7.928953 4.896440 4.389728 8.663282 2.513700 3.714438 3.030047 1.404592 0.000000 9.191594 6.535176 7.097010 7.706991 7.310322 9.748141 8.687250 7.207207 10.157053 11.053884 9.499104 5.161557 6.856564 4.392313 4.887842 7.785165 2.514004 3.028606 3.717440 1.404600 2.410039 0.000000 10.535855 7.873724 9.038815 9.531003 9.617664 11.475655 10.204514 8.885684 12.074258 12.594936 11.356632 6.527302 9.106003 6.162167 5.766910 9.836861 3.795937 4.889723 4.392935 2.434281 1.393566 2.783727 0.000000 10.567093 7.905366 8.475201 9.052785 8.579623 11.136249 10.076199 8.599697 11.538169 12.439388 10.854147 6.524979 8.189614 5.769412 6.154791 9.073994 3.796117 4.391064 4.892752 2.434274 2.783739 1.393536 2.409583 0.000000 11.184405 8.501077 9.361243 9.890195 9.657559 11.938482 10.771492 9.359613 12.434756 13.158982 11.719876 7.118080 9.227849 6.536525 6.531726 10.027540 4.303875 5.170061 5.172692 2.819339 2.419150 2.419139 1.395444 1.395467 0.000000 2.020197 2.499461 3.384155 4.008850 5.500292 2.147686 1.093432 2.092403 3.488987 2.589101 2.783978 3.771176 4.478354 4.471163 4.727897 5.196740 6.508291 5.819331 6.015026 7.974159 8.740169 8.804098 10.116318 10.171255 10.771818 0.000000 3.376327 2.078394 2.050508 3.319258 3.880968 2.821546 2.159935 1.088032 3.640753 4.132962 2.592757 2.683060 2.603489 2.676750 4.047820 4.126308 5.076255 4.041244 5.048899 6.475986 7.513790 7.016413 8.812332 8.391931 9.207417 2.430320 0.000000 3.957632 5.596543 4.155286 4.341017 4.796290 2.160179 3.516725 4.297572 1.093791 2.674321 2.772255 6.699886 4.448767 6.971700 7.835813 4.683636 9.265675 8.299166 9.031798 10.668623 11.759454 11.074097 13.059850 12.446379 13.381691 4.281954 4.478355 0.000000 3.455337 4.439314 2.563462 2.826266 3.064012 2.202236 2.936036 3.117480 1.091063 3.474308 2.750635 5.358321 2.728451 5.554580 6.493485 3.052338 7.766604 6.817825 7.597956 9.129587 10.272996 9.468119 11.540137 10.830086 11.799395 3.925887 3.371544 1.759160 0.000000 2.655304 4.703325 3.392240 3.120277 4.271282 2.190205 2.809233 3.650305 1.092649 2.788980 3.480666 5.882653 4.071252 6.449282 6.812722 3.685885 8.524090 7.770683 8.072561 9.954698 10.961805 10.479679 12.288196 11.860450 12.706095 3.753923 4.246817 1.764760 1.772576 0.000000 3.949768 5.804845 5.319449 5.673734 6.662847 2.174045 3.454970 4.757769 2.718949 1.093531 2.745141 7.068448 5.973845 7.496253 8.148807 6.441318 9.789697 8.882006 9.432966 11.243378 12.162263 11.862644 13.514554 13.245261 14.021678 3.612313 4.863304 2.430366 3.706485 3.119873 0.000000 3.319829 4.830583 5.084540 5.576537 6.875050 2.187581 2.722423 4.097691 3.467945 1.094577 2.741655 6.098758 5.970873 6.644264 7.086002 6.601877 8.808553 8.006932 8.371294 10.260976 11.045058 11.027160 12.410213 12.393816 13.038821 2.359320 4.206757 3.685864 4.341456 3.802040 1.771001 0.000000 2.622090 4.995312 4.845860 4.903894 6.426616 2.189613 2.731533 4.242311 2.764448 1.092521 3.470655 6.364590 5.816952 7.094538 7.230025 5.877447 9.175024 8.479194 8.589471 10.658330 11.471113 11.415115 12.853951 12.803916 13.476022 2.919033 4.711981 3.028757 3.800592 2.606240 1.769008 1.771949 0.000000 4.080355 4.151918 4.103109 5.142296 5.706647 2.189112 2.715914 3.134047 3.480093 2.810489 1.094832 5.036727 4.550113 5.044572 6.315316 5.940400 7.411575 6.331491 7.375231 8.769570 9.720473 9.315342 11.006129 10.649312 11.434877 2.524773 2.562953 3.792422 3.751911 4.339410 3.185407 2.602549 3.805463 0.000000 4.634199 5.348141 4.551522 5.395931 5.653238 2.166594 3.483437 4.068902 2.794315 2.672169 1.093496 6.296816 4.752874 6.267461 7.603691 5.938987 8.700696 7.559962 8.691050 10.054273 11.111885 10.462979 12.382442 11.803082 12.705251 3.707356 3.657617 2.603889 3.129889 3.802310 2.456481 2.977718 3.698465 1.768978 0.000000 4.196927 4.138896 3.133103 4.223506 4.222477 2.196514 2.899787 2.801417 2.731391 3.473004 1.093462 4.867164 3.158822 4.671175 6.229178 4.695915 7.109521 5.926897 7.210469 8.430750 9.556653 8.767984 10.799276 10.107625 11.054318 3.322753 2.205127 3.080475 2.512235 3.743738 3.717632 3.786489 4.339994 1.774656 1.763178 0.000000 0.971161 2.923614 2.568191 2.067524 4.181021 2.836418 1.963980 2.529264 2.862862 3.548409 4.162119 4.140373 3.804671 5.088601 4.780646 3.269016 6.813380 6.348299 6.105847 8.260791 9.105448 8.993046 10.460088 10.362817 11.037248 2.811727 3.545287 3.888918 3.111125 2.357176 4.428985 4.102383 3.199285 4.599277 4.958187 4.340610 0.000000 4.934304 3.802525 2.131322 3.240081 2.153394 4.176066 4.027986 2.848605 4.098431 5.711365 3.816436 3.843323 1.078078 3.282045 5.074107 3.160624 5.382921 4.219040 5.719419 6.544000 7.839683 6.613752 8.971174 7.922404 9.014441 4.708313 2.484833 4.778407 3.207804 4.741449 6.167953 6.126817 6.255059 4.285685 4.550048 2.834751 4.619013 0.000000 5.084801 2.754968 3.031082 4.246615 4.189091 4.891139 4.106914 2.679127 5.519913 6.212030 4.467371 2.166209 3.015370 1.081296 3.406506 4.737674 3.409349 2.139508 3.868553 4.653282 5.807137 5.042151 7.011316 6.391629 7.268336 4.252505 2.084057 6.351393 4.989765 6.083166 6.926791 6.206974 6.765868 4.304428 5.440179 3.800503 5.096728 2.559176 0.000000 4.479045 2.536882 4.332944 4.412235 5.878470 6.210976 4.685542 3.901713 6.820036 7.045734 6.794107 2.142745 5.277944 3.391942 1.083541 5.362580 3.419137 3.859320 2.156292 4.671776 5.071094 5.820388 6.422793 7.029837 7.294713 4.683213 4.524774 7.898268 6.664496 6.700001 8.091695 6.985981 6.970678 6.621065 7.876463 6.650728 4.478765 5.732578 4.296959 0.000000 4.717015 4.995430 3.136844 2.099215 2.155544 5.370682 5.024557 4.489086 4.450932 6.566429 6.156451 5.373228 3.144575 5.764900 5.891069 1.078807 7.040561 6.588273 6.702582 8.175172 9.269308 8.403799 10.399545 9.637298 10.572563 6.054876 5.180420 5.228960 3.758421 4.110269 7.085096 7.355207 6.425747 6.913976 6.798174 5.674541 3.784324 4.173325 5.763302 5.937801 0.000000 7.225932 4.587818 5.062669 6.029825 5.637118 7.316678 6.427885 4.956376 7.861094 8.625606 6.866550 3.379821 4.808862 2.134158 3.859421 6.273283 2.156207 1.083759 3.390132 2.729289 3.995462 2.783047 4.961136 4.048282 4.989463 6.504960 4.509560 8.702635 7.224454 8.357215 9.359655 8.566329 9.135228 6.637374 7.795024 6.135799 7.153937 4.336293 2.435026 4.942781 7.143478 0.000000 6.843247 4.486371 5.956844 6.170929 7.000829 8.285176 6.840434 5.735661 8.849534 9.273679 8.589498 3.385567 6.489980 3.871044 2.134562 6.777042 2.160027 3.389894 1.083710 2.733260 2.785621 3.999623 4.051561 4.965686 4.993736 6.822878 6.061062 9.915078 8.492696 8.844226 10.280951 9.175965 9.318596 8.353114 9.679288 8.234430 6.756485 6.732410 4.952120 2.468844 7.303508 4.297363 0.000000 8.799486 6.217601 7.755783 8.213174 8.736323 9.940035 8.562947 7.395197 10.656553 10.923724 9.967078 4.979673 8.102475 4.963434 4.042531 8.759113 2.724703 3.989629 2.779091 2.158076 1.084094 3.396554 2.144647 3.867650 3.396235 8.378663 7.439742 11.674515 10.267793 10.802076 11.900874 10.679481 11.110223 9.561924 11.030462 9.563812 8.823137 8.082722 5.935506 4.564171 9.368297 4.475321 2.338947 0.000000 8.861573 6.288295 6.516692 7.170235 6.515894 9.229288 8.289016 6.766471 9.536757 10.605622 8.922485 4.973964 6.108240 4.041903 4.952310 7.123505 2.724885 2.778892 3.992252 2.157845 3.396368 1.084040 3.867576 2.144764 3.396297 8.502095 6.522815 10.410565 8.777288 9.906815 11.353559 10.653421 11.007661 8.825632 9.843262 8.113463 8.607403 5.808728 4.530501 5.940013 7.757831 2.338678 4.478811 4.299175 0.000000 11.198312 8.579244 9.900459 10.354278 10.576532 12.248441 10.925264 9.672994 12.901918 13.298547 12.170132 7.275912 10.051645 7.026504 6.405592 10.723414 4.659835 5.813128 5.057385 3.411788 2.147333 3.868135 1.084443 3.394931 2.154159 10.773080 9.634100 13.902727 12.418537 13.080974 14.247310 13.063289 13.522214 11.771007 13.207674 11.669425 11.163143 9.945816 7.906878 6.945835 11.266093 5.944058 4.553234 2.461083 4.952011 0.000000 11.249671 8.631013 8.966758 9.555666 8.839721 11.677825 10.711481 9.201238 11.995474 13.036427 11.326198 7.272314 8.530323 6.406373 7.018140 9.444590 4.660193 5.056229 5.816340 3.411838 3.868141 2.147397 3.394866 1.084440 2.154087 10.866546 8.942080 12.860809 11.220310 12.355874 13.790916 13.037876 13.437807 11.174519 12.228798 10.509883 10.998218 8.206580 6.910446 7.922404 9.979663 4.550987 5.948723 4.952082 2.461456 4.295092 0.000000 12.265655 9.585143 10.418242 10.934838 10.637965 13.011353 11.853872 10.437424 13.496129 14.237201 12.768280 8.202224 10.245354 7.604443 7.599990 11.030010 5.388020 6.229662 6.232315 3.903484 3.402392 3.402304 2.156292 2.156195 1.084145 11.850354 10.270385 14.435792 12.843040 13.771425 15.094072 14.111377 14.559700 12.477789 13.742464 12.086629 12.110190 10.013563 8.309528 8.337570 11.545324 5.986200 5.990544 4.290844 4.290848 2.486178 2.485878 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:-3.6121,-1.2721,-1.4524;-1.0196,-1.1752,-.4759;-2.0039,.9555,-.2536;-2.3403,1.2942,-1.5325;-1.8875,3.1417,-.3131;-4.5869,-.6101,.7387;-3.3548,-1.151,-.0506;-2.0186,-.4295,.2055;-5.1132,.7299,.1942;-5.6991,-1.6677,.5959;-4.2352,-.4605,2.2293;.3177,-.8706,-.2686;-1.7408,2.0697,.4521;.8156,-.236,.8687;1.1887,-1.2781,-1.2795;-2.2578,2.6114,-1.5134;3.0839,-.4179,-.0169;2.1873,-.0159,.9822;2.5538,-1.0577,-1.1498;4.5424,-.1751,.116;5.4757,-1.1157,-.3497;5.0271,1.0014,.711;6.8449,-.8879,-.2246;6.3962,1.2275,.8383;7.3123,.2844,.3707;-3.176,-2.1698,.304;-1.825,-.3986,1.2757;-6.047,.9816,.7051;-4.4186,1.5537,.3652;-5.3265,.6719,-.8758;-6.593,-1.3468,1.1378;-5.3805,-2.6309,1.0068;-5.9735,-1.8168,-.4511;-3.7753,-1.3726,2.6234;-5.1455,-.2684,2.804;-3.5524,.3747,2.4074;-3.4748,-.4025,-1.8623;-1.4563,2.0492,1.4918;.1647,.0771,1.6733;.7835,-1.7574,-2.1628;-2.4665,3.2069,-2.3884;2.5602,.4617,1.8808;3.2121,-1.3655,-1.9538;5.1291,-2.0407,-.7964;4.3288,1.7533,1.0605;7.5468,-1.6315,-.5858;6.7474,2.1459,1.2957;8.3775,.4611,.4688; 0.5712628 0.0907993 0.0865478 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= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-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 -1091.03354078377 -1091.03354078367 0.000000000102 -1091.03354078 2 1.086274403233e+03 -6.797981475408e+03 2.490852878410e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 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 4.5919 270.01 0.7364 0.000 90 91 0.69921 -1090.86479206 2 Singlet-A 4.6967 263.98 0.0069 0.000 88 91 0.23684 89 91 0.14145 90 92 0.63533 3 Singlet-A 4.8587 255.18 0.0055 0.000 88 91 0.17760 89 91 -0.32181 90 94 0.58268 4 Singlet-A 4.9520 250.37 0.0035 0.000 90 93 0.68695 5 Singlet-A 5.4660 226.83 0.0424 0.000 87 94 -0.20217 88 91 0.10014 89 91 0.53278 90 92 -0.15066 90 94 0.29052 90 95 0.18018 6 Singlet-A 5.5841 222.03 0.0098 0.000 88 91 -0.30877 89 91 -0.11665 90 92 0.13852 90 95 0.54569 90 96 0.21409 7 Singlet-A 5.6499 219.44 0.0964 0.000 87 92 -0.21293 88 91 0.49594 90 92 -0.16570 90 94 -0.21696 90 95 0.31184 8 Singlet-A 5.6986 217.57 0.0070 0.000 87 91 0.52321 90 96 -0.13516 90 97 0.42232 9 Singlet-A 5.8109 213.36 0.0209 0.000 88 92 -0.11474 89 92 0.65815 89 94 0.12623 90 97 0.15393 10 Singlet-A 5.8993 210.17 0.0128 0.000 87 91 -0.32985 88 92 -0.30424 89 92 -0.11819 89 94 -0.30430 90 96 -0.24336 90 97 0.33357 PT62371.300S Sat Jul 3 16:37:58 2021 -19.16884 -19.12788 -14.41280 -14.35611 -14.32229 -10.28640 -10.25173 -10.24365 -10.23370 -10.23350 -10.18944 -10.18732 -10.18552 -10.18110 -10.18044 -10.18028 -10.17761 -10.17566 -10.17560 -10.17501 -10.17497 -10.17415 -10.15252 -10.14964 -10.14902 -1.10827 -1.07730 -1.03048 -0.91887 -0.87635 -0.86278 -0.85250 -0.81928 -0.78806 -0.76116 -0.75377 -0.74802 -0.71620 -0.68421 -0.68168 -0.66725 -0.64742 -0.63906 -0.62764 -0.60664 -0.59770 -0.58548 -0.56660 -0.54769 -0.54121 -0.52772 -0.51937 -0.48747 -0.48346 -0.47837 -0.46698 -0.46438 -0.45396 -0.45116 -0.44367 -0.44066 -0.43570 -0.43003 -0.42925 -0.42023 -0.41788 -0.41013 -0.39049 -0.38844 -0.38000 -0.37706 -0.37453 -0.37227 -0.36065 -0.35791 -0.35376 -0.34599 -0.34538 -0.33741 -0.33098 -0.32600 -0.32068 -0.30982 -0.30409 -0.28880 -0.28296 -0.27374 -0.26521 -0.26067 -0.22553 -0.03931 -0.02414 -0.02142 -0.01702 0.00376 0.01084 0.01160 0.01919 0.02080 0.02348 0.02619 0.03233 0.03584 0.03833 0.04127 0.04386 0.04632 0.04974 0.05240 0.05510 0.05860 0.06007 0.06737 0.07136 0.07315 0.07480 0.07856 0.08070 0.08499 0.08770 0.08996 0.09719 0.09962 0.10280 0.10752 0.11163 0.11448 0.11685 0.11933 0.12056 0.12158 0.12591 0.12732 0.12810 0.13361 0.13563 0.13682 0.14484 0.14599 0.14670 0.15155 0.15627 0.15865 0.15951 0.16077 0.16431 0.16629 0.16840 0.17078 0.17488 0.17635 0.17872 0.17949 0.18602 0.18797 0.19209 0.19295 0.19754 0.19962 0.20022 0.20582 0.20671 0.20858 0.21022 0.21289 0.21427 0.21529 0.21692 0.21930 0.22036 0.22171 0.22459 0.22665 0.22809 0.22820 0.23360 0.23533 0.23777 0.24026 0.24228 0.24467 0.24679 0.24957 0.25171 0.25428 0.25572 0.25821 0.26079 0.26535 0.26597 0.26820 0.26908 0.27143 0.27701 0.27982 0.28222 0.28409 0.28601 0.29061 0.29194 0.29662 0.29758 0.30225 0.30575 0.30765 0.31188 0.31502 0.32003 0.32127 0.32486 0.32620 0.32906 0.33066 0.33407 0.33955 0.33986 0.34443 0.34854 0.35417 0.35573 0.36314 0.36594 0.36812 0.37432 0.37670 0.38504 0.38630 0.39003 0.40035 0.41291 0.41660 0.42868 0.43536 0.44010 0.44223 0.44433 0.45129 0.46187 0.46545 0.47691 0.47804 0.48323 0.49629 0.50502 0.51370 0.52189 0.52669 0.52988 0.53503 0.53923 0.54352 0.54713 0.55659 0.56007 0.56416 0.56517 0.57319 0.57564 0.58009 0.58541 0.59090 0.59498 0.60035 0.60187 0.61048 0.61156 0.61638 0.61827 0.62256 0.62524 0.63188 0.63908 0.64313 0.64836 0.65019 0.65541 0.66113 0.66322 0.66839 0.67312 0.68036 0.68216 0.68623 0.68925 0.69407 0.69794 0.70390 0.70600 0.71070 0.71553 0.71944 0.72329 0.72887 0.73032 0.73384 0.73919 0.74134 0.74332 0.74930 0.75319 0.75727 0.75894 0.76090 0.76518 0.77457 0.78280 0.79330 0.79617 0.79986 0.80198 0.81070 0.81717 0.82606 0.83089 0.83292 0.83410 0.84711 0.85241 0.86143 0.86263 0.86716 0.87524 0.87831 0.88575 0.88724 0.89390 0.90909 0.91065 0.91786 0.92065 0.92486 0.92798 0.93645 0.94190 0.94593 0.97230 0.97985 0.98701 0.99056 0.99340 1.00491 1.01387 1.01792 1.02821 1.03144 1.03383 1.03752 1.05472 1.06441 1.06968 1.07661 1.07948 1.08190 1.09365 1.10042 1.10776 1.11614 1.12419 1.12716 1.13833 1.14307 1.14967 1.15522 1.16638 1.16700 1.17459 1.18212 1.19294 1.20624 1.23113 1.24068 1.26533 1.27170 1.28427 1.29334 1.31144 1.31745 1.32475 1.32798 1.34051 1.35296 1.36347 1.38304 1.40014 1.40965 1.42173 1.42909 1.45346 1.46996 1.47326 1.47940 1.48000 1.49300 1.49798 1.50030 1.51219 1.51622 1.51882 1.52244 1.53463 1.53624 1.54467 1.55022 1.55245 1.55434 1.56243 1.56366 1.57686 1.57985 1.58447 1.59844 1.59972 1.60636 1.61976 1.62805 1.64033 1.64116 1.65919 1.66108 1.66375 1.66762 1.66946 1.67446 1.68181 1.69466 1.69749 1.70352 1.70701 1.71376 1.73002 1.73680 1.74483 1.74802 1.75434 1.75780 1.76150 1.77400 1.77803 1.77949 1.78569 1.78710 1.79818 1.80140 1.80359 1.81079 1.82829 1.83579 1.84317 1.85121 1.85558 1.86246 1.86774 1.87575 1.88302 1.90523 1.91202 1.91553 1.92744 1.93154 1.93752 1.94525 1.94705 1.95282 1.95677 1.96863 1.97587 1.98032 2.00240 2.01222 2.01699 2.02006 2.02744 2.02985 2.03294 2.03821 2.05220 2.06381 2.06774 2.08846 2.09140 2.09615 2.09845 2.11098 2.12291 2.12730 2.14546 2.15514 2.17106 2.19953 2.21093 2.21485 2.23127 2.23904 2.26279 2.26608 2.27551 2.28209 2.29812 2.31030 2.33160 2.33919 2.34774 2.35208 2.35830 2.39831 2.39937 2.40494 2.42177 2.42446 2.42805 2.44042 2.44430 2.44779 2.45315 2.45985 2.46764 2.47921 2.49464 2.50844 2.53519 2.54148 2.54806 2.55114 2.56243 2.57335 2.58071 2.60033 2.60466 2.61591 2.61677 2.63413 2.63788 2.64505 2.66228 2.66588 2.67177 2.67574 2.68146 2.69321 2.70438 2.70544 2.71005 2.72635 2.73242 2.74508 2.74643 2.75925 2.76209 2.76459 2.76863 2.77334 2.79127 2.80156 2.80479 2.81081 2.81374 2.82151 2.82320 2.83718 2.83921 2.84576 2.85503 2.85966 2.86546 2.87364 2.87904 2.88377 2.89963 2.91735 2.92311 2.93059 2.93597 2.94243 2.95149 2.96104 2.98091 2.98623 3.00634 3.01326 3.03534 3.04167 3.05152 3.06400 3.08571 3.09037 3.09619 3.11756 3.12868 3.14110 3.15840 3.17792 3.19101 3.20345 3.21665 3.23019 3.23613 3.25453 3.27905 3.28285 3.29461 3.31548 3.33514 3.36451 3.38056 3.40595 3.44031 3.46882 3.49988 3.52562 3.53050 3.55678 3.57875 3.59120 3.63537 3.64307 3.65234 3.68794 3.71019 3.72984 3.79058 3.80283 3.80508 3.80873 3.83545 3.83928 3.84097 3.86631 3.88089 3.94066 3.95221 3.98543 3.99102 4.02799 4.03340 4.04298 4.05973 4.14784 4.15298 4.16947 4.17555 4.20397 4.21166 4.24957 4.29907 4.30358 4.34762 4.48459 4.50929 4.68561 4.81110 4.83075 4.86654 5.07003 5.12313 5.17579 5.41660 5.43723 5.45241 5.68089 5.83279 23.58251 23.73208 23.78437 23.81938 23.82259 23.93536 23.94594 23.95736 23.96486 23.96573 23.97651 23.98999 23.99944 24.02247 24.04137 24.07571 24.09793 24.10976 24.18185 24.19554 35.50918 35.53384 35.69931 49.96517 50.00707 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 -0.320075 0.037840 0.373030 -0.377103 -0.201062 0.641348 -0.424329 -0.683699 -0.689810 -0.610684 -0.619898 -0.395728 -0.111643 0.305244 -0.278099 -0.072161 1.030262 -0.187406 -0.577270 1.200250 -0.534670 -0.564607 -0.300233 -0.411535 -0.276479 0.198587 0.243580 0.163133 0.153168 0.169242 0.156070 0.151739 0.158581 0.162667 0.164228 0.150188 0.290769 0.213261 0.173239 0.163337 0.187071 0.165142 0.165719 0.161523 0.165344 0.164029 0.163892 0.164007 -0.00000 0.5508 0.4349 5.1999 5.2471 -140.0833 -161.4439 -144.8082 -3.7562 -13.0851 0.1263 8.6951 -12.6654 3.9703 -3.7562 -13.0851 0.1263 63.5914 -46.5909 -7.2463 30.3703 16.0682 36.1246 -24.4083 19.4504 -4.5230 56.0535 -13513.4861 -1954.5984 -1012.8319 -88.9285 -137.5651 86.3998 -34.7815 1.1521 -6.8506 -2702.7056 -2684.5296 -405.4591 77.9385 5.9047 -53.1690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 PAULAPLA 2021-07-03T00:00:00.000 0 Electronicspectrum bitertanol_RR CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0335408 RMSD=1.076e-10 PG=C01 [X(C20H23N3O2)] 0 -3.6447040434 -1.5312002378 -1.2347579933 0 -1.046721147 -1.2794695467 -0.3012065311 0 -2.068237626 0.8453355524 -0.3112910332 0 -2.4209264822 1.0313178386 -1.6168568805 0 -1.992466262 3.0124349536 -0.6184284144 0 -4.614072256 -0.6425901312 0.8771852876 0 -3.3784951209 -1.2478978284 0.1418270526 0 -2.0537789663 -0.4788964739 0.3014207504 0 -5.1691847775 0.6178189146 0.190131403 0 -5.7077348172 -1.7287924223 0.8658109862 0 -4.2534031033 -0.3193470263 2.337797703 0 0.2863926343 -0.9301720849 -0.1429536235 0 -1.8200421637 2.0366288 0.2614739609 0 0.7815165897 -0.1624576783 0.9103108693 0 1.1566525508 -1.4341688419 -1.1100368361 0 -2.3624341772 2.3434383298 -1.7474057758 0 3.045651954 -0.403958923 0.0284052282 0 2.1498354313 0.0928589844 0.9845959231 0 2.5184753325 -1.176925439 -1.0196041349 0 4.5004440839 -0.1223395128 0.1185175836 0 5.4472269803 -1.0932815128 -0.2472040542 0 4.9681557956 1.1220612383 0.5719638564 0 6.8128834616 -0.8290798981 -0.1623157769 0 6.3338951142 1.3848680834 0.6593262213 0 7.2634316529 0.4109698646 0.2921592814 0 -3.1781993437 -2.2167695393 0.6074053971 0 -1.8523622323 -0.3238354036 1.3593436337 0 -6.1033867039 0.9094644769 0.6785872933 0 -4.4885083985 1.4676535712 0.2599749472 0 -5.3898980069 0.4354538535 -0.8643406277 0 -6.6030630677 -1.3641511548 1.3769226235 0 -5.3682146854 -2.6336341738 1.3797043547 0 -5.987615661 -2.0000729183 -0.154813752 0 -3.7737121913 -1.1728504674 2.8277831502 0 -5.1624525429 -0.079225193 2.8961024533 0 -3.5846113721 0.5424106355 2.4136278771 0 -3.5266250505 -0.7112450111 -1.7415950319 0 -1.5269863462 2.1387332151 1.2939205427 0 0.1313306544 0.2283290347 1.6808593803 0 0.7533646504 -2.0172882368 -1.9294222176 0 -2.5889917927 2.8324370572 -2.6819517993 0 2.5209302531 0.6754065398 1.8197364389 0 3.1758916902 -1.5621235504 -1.7902234359 0 5.1141378903 -2.068733184 -0.5830683587 0 4.2590065907 1.8964910434 0.841238787 0 7.5254741931 -1.5964108215 -0.4441555932 0 6.6717077608 2.3550796615 1.0065770012 0 8.3258871358 0.616109448 0.3590705961 Gaussian 16 3-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:-3.6447,-1.5312,-1.2348;-1.0467,-1.2795,-.3012;-2.0682,.8453,-.3113;-2.4209,1.0313,-1.6169;-1.9925,3.0124,-.6184;-4.6141,-.6426,.8772;-3.3785,-1.2479,.1418;-2.0538,-.4789,.3014;-5.1692,.6178,.1901;-5.7077,-1.7288,.8658;-4.2534,-.3193,2.3378;.2864,-.9302,-.143;-1.82,2.0366,.2615;.7815,-.1625,.9103;1.1567,-1.4342,-1.11;-2.3624,2.3434,-1.7474;3.0457,-.404,.0284;2.1498,.0929,.9846;2.5185,-1.1769,-1.0196;4.5004,-.1223,.1185;5.4472,-1.0933,-.2472;4.9682,1.1221,.572;6.8129,-.8291,-.1623;6.3339,1.3849,.6593;7.2634,.411,.2922;-3.1782,-2.2168,.6074;-1.8524,-.3238,1.3593;-6.1034,.9095,.6786;-4.4885,1.4677,.26;-5.3899,.4355,-.8643;-6.6031,-1.3642,1.3769;-5.3682,-2.6336,1.3797;-5.9876,-2.0001,-.1548;-3.7737,-1.1728,2.8278;-5.1625,-.0792,2.8961;-3.5846,.5424,2.4136;-3.5266,-.7112,-1.7416;-1.527,2.1387,1.2939;.1313,.2283,1.6809;.7534,-2.0173,-1.9294;-2.589,2.8324,-2.682;2.5209,.6754,1.8197;3.1759,-1.5621,-1.7902;5.1141,-2.0687,-.5831;4.259,1.8965,.8412;7.5255,-1.5964,-.4442;6.6717,2.3551,1.0066;8.3259,.6161,.3591; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/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_RR 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 2129.8646797514 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 -0.0539002808 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772075 0.000000 2.997659 2.357625 0.000000 2.865332 2.993178 1.365094 0.000000 4.873846 4.406303 2.190067 2.259483 0.000000 2.487892 3.810540 3.179257 3.719153 4.740136 0.000000 1.430424 2.373699 2.510720 3.033930 4.544172 1.560064 0.000000 2.449129 1.420649 1.459183 2.468873 3.610994 2.629335 1.540034 0.000000 2.995436 4.564627 3.149454 3.314983 4.059494 1.539098 2.586465 3.304682 0.000000 2.950852 4.825854 4.610601 4.958322 6.203662 1.541448 2.486115 3.902841 2.500633 0.000000 3.821290 4.262510 3.626169 4.563065 4.995186 1.538817 2.539677 3.001772 2.515831 2.503670 0.000000 4.123929 1.387172 2.953819 3.653684 4.578583 5.013775 3.689641 2.424360 5.680717 6.130658 5.209317 0.000000 4.277558 3.451252 1.344931 2.213558 1.325200 3.919683 3.637472 2.526677 3.637976 5.445895 3.972781 3.660948 0.000000 5.105507 2.461289 3.260224 4.250567 4.484637 5.417011 4.367430 2.917153 6.044695 6.675760 5.235719 1.394238 3.467720 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3.371544 1.759160 0.000000 2.655304 4.703325 3.392240 3.120277 4.271282 2.190205 2.809233 3.650305 1.092649 2.788980 3.480666 5.882653 4.071252 6.449282 6.812722 3.685885 8.524090 7.770683 8.072561 9.954698 10.961805 10.479679 12.288196 11.860450 12.706095 3.753923 4.246817 1.764760 1.772576 0.000000 3.949768 5.804845 5.319449 5.673734 6.662847 2.174045 3.454970 4.757769 2.718949 1.093531 2.745141 7.068448 5.973845 7.496253 8.148807 6.441318 9.789697 8.882006 9.432966 11.243378 12.162263 11.862644 13.514554 13.245261 14.021678 3.612313 4.863304 2.430366 3.706485 3.119873 0.000000 3.319829 4.830583 5.084540 5.576537 6.875050 2.187581 2.722423 4.097691 3.467945 1.094577 2.741655 6.098758 5.970873 6.644264 7.086002 6.601877 8.808553 8.006932 8.371294 10.260976 11.045058 11.027160 12.410213 12.393816 13.038821 2.359320 4.206757 3.685864 4.341456 3.802040 1.771001 0.000000 2.622090 4.995312 4.845860 4.903894 6.426616 2.189613 2.731533 4.242311 2.764448 1.092521 3.470655 6.364590 5.816952 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9.556653 8.767984 10.799276 10.107625 11.054318 3.322753 2.205127 3.080475 2.512235 3.743738 3.717632 3.786489 4.339994 1.774656 1.763178 0.000000 0.971161 2.923614 2.568191 2.067524 4.181021 2.836418 1.963980 2.529264 2.862862 3.548409 4.162119 4.140373 3.804671 5.088601 4.780646 3.269016 6.813380 6.348299 6.105847 8.260791 9.105448 8.993046 10.460088 10.362817 11.037248 2.811727 3.545287 3.888918 3.111125 2.357176 4.428985 4.102383 3.199285 4.599277 4.958187 4.340610 0.000000 4.934304 3.802525 2.131322 3.240081 2.153394 4.176066 4.027986 2.848605 4.098431 5.711365 3.816436 3.843323 1.078078 3.282045 5.074107 3.160624 5.382921 4.219040 5.719419 6.544000 7.839683 6.613752 8.971174 7.922404 9.014441 4.708313 2.484833 4.778407 3.207804 4.741449 6.167953 6.126817 6.255059 4.285685 4.550048 2.834751 4.619013 0.000000 5.084801 2.754968 3.031082 4.246615 4.189091 4.891139 4.106914 2.679127 5.519913 6.212030 4.467371 2.166209 3.015370 1.081296 3.406506 4.737674 3.409349 2.139508 3.868553 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9.201238 11.995474 13.036427 11.326198 7.272314 8.530323 6.406373 7.018140 9.444590 4.660193 5.056229 5.816340 3.411838 3.868141 2.147397 3.394866 1.084440 2.154087 10.866546 8.942080 12.860809 11.220310 12.355874 13.790916 13.037876 13.437807 11.174519 12.228798 10.509883 10.998218 8.206580 6.910446 7.922404 9.979663 4.550987 5.948723 4.952082 2.461456 4.295092 0.000000 12.265655 9.585143 10.418242 10.934838 10.637965 13.011353 11.853872 10.437424 13.496129 14.237201 12.768280 8.202224 10.245354 7.604443 7.599990 11.030010 5.388020 6.229662 6.232315 3.903484 3.402392 3.402304 2.156292 2.156195 1.084145 11.850354 10.270385 14.435792 12.843040 13.771425 15.094072 14.111377 14.559700 12.477789 13.742464 12.086629 12.110190 10.013563 8.309528 8.337570 11.545324 5.986200 5.990544 4.290844 4.290848 2.486178 2.485878 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:-3.6121,-1.2721,-1.4524;-1.0196,-1.1752,-.4759;-2.0039,.9555,-.2536;-2.3403,1.2942,-1.5325;-1.8875,3.1417,-.3131;-4.5869,-.6101,.7387;-3.3548,-1.151,-.0506;-2.0186,-.4295,.2055;-5.1132,.7299,.1942;-5.6991,-1.6677,.5959;-4.2352,-.4605,2.2293;.3177,-.8706,-.2686;-1.7408,2.0697,.4521;.8156,-.236,.8687;1.1887,-1.2781,-1.2795;-2.2578,2.6114,-1.5134;3.0839,-.4179,-.0169;2.1873,-.0159,.9822;2.5538,-1.0577,-1.1498;4.5424,-.1751,.116;5.4757,-1.1157,-.3497;5.0271,1.0014,.711;6.8449,-.8879,-.2246;6.3962,1.2275,.8383;7.3123,.2844,.3707;-3.176,-2.1698,.304;-1.825,-.3986,1.2757;-6.047,.9816,.7051;-4.4186,1.5537,.3652;-5.3265,.6719,-.8758;-6.593,-1.3468,1.1378;-5.3805,-2.6309,1.0068;-5.9735,-1.8168,-.4511;-3.7753,-1.3726,2.6234;-5.1455,-.2684,2.804;-3.5524,.3747,2.4074;-3.4748,-.4025,-1.8623;-1.4563,2.0492,1.4918;.1647,.0771,1.6733;.7835,-1.7574,-2.1628;-2.4665,3.2069,-2.3884;2.5602,.4617,1.8808;3.2121,-1.3655,-1.9538;5.1291,-2.0407,-.7964;4.3288,1.7533,1.0605;7.5468,-1.6315,-.5858;6.7474,2.1459,1.2957;8.3775,.4611,.4688; 0.5712628 0.0907993 0.0865478 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= 1.31D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.12D-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= 1291 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04012694337 -1091.10619398437 -0.066067040997 -1091.10623130099 -0.000037316619 -1091.10646878186 -0.000237480876 -1091.10649657265 -0.000027790786 -1091.10650144452 -0.000004871868 -1091.10650167573 -0.000000231211 -1091.10650171162 -0.000000035893 -1091.10650171325 -0.000000001633 -1091.10650171349 -0.000000000241 -1091.10650171354 -0.000000000042 -1091.10650171 11 1.085938158240e+03 -6.798061524936e+03 2.491196212002e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827573168 LenY= 2825797612 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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5.47748 5.49908 5.51737 5.52992 5.54451 5.57872 5.60598 5.63605 5.64939 5.68952 5.70899 5.75334 5.78249 5.81509 5.84027 5.84522 5.85593 5.86873 5.88052 5.89349 5.90604 5.92129 5.93836 5.94809 5.95684 5.95931 5.95950 5.97025 5.97843 6.00074 6.02336 6.06635 6.11390 6.12913 6.17833 6.20839 6.24511 6.26318 6.39706 6.44014 6.51005 6.59609 6.62902 6.69094 6.71528 6.83377 7.09159 7.09321 7.11120 7.15419 7.15766 7.16269 7.16901 7.18452 7.19275 7.19652 7.21858 7.24157 7.24823 7.26212 7.27841 7.29341 7.29564 7.30187 7.31213 7.33448 7.34014 7.34973 7.35028 7.35980 7.36613 7.37192 7.38214 7.40886 7.41162 7.42264 7.43458 7.43964 7.44501 7.44788 7.45444 7.46167 7.48066 7.49437 7.50464 7.53180 7.54875 7.56355 7.58740 7.59181 7.61115 7.63118 7.63951 7.64255 7.65173 7.66095 7.67357 7.68144 7.71594 7.77245 7.78297 7.81434 7.84958 7.86729 7.87457 7.88666 7.90108 7.91533 7.92704 7.94703 7.95504 7.96656 7.98224 7.98284 7.98495 8.00642 8.00959 8.02633 8.03344 8.03831 8.06343 8.08355 8.12743 8.17290 8.20337 8.22137 8.24257 8.26084 8.28752 8.31977 8.32807 8.34971 8.35277 8.41421 8.44706 8.46517 8.50152 8.51402 8.52814 8.61434 8.67882 8.74253 8.79341 8.87239 8.90105 9.37556 9.39347 10.19978 10.44459 10.52230 10.55876 10.57843 10.58301 10.67589 10.72155 10.78511 10.92183 11.00346 11.09766 11.31713 11.48944 12.29627 14.46936 14.48136 14.51554 14.53359 14.58529 14.63011 14.88633 15.06107 15.10441 15.14628 23.97016 24.15809 24.32590 24.41807 24.42696 24.43423 24.49707 24.54724 24.93590 24.94845 24.96759 25.00532 25.02723 25.15323 25.32723 25.37552 25.40164 25.43302 25.75966 25.81341 36.19997 36.23143 36.32739 50.26902 50.33709 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 -0.821676 -0.693875 0.199419 -0.870839 -0.947699 -0.652818 0.800056 0.414377 -0.567002 -0.293463 -0.417758 0.588191 0.299514 -0.257923 -0.301546 0.471679 0.484969 -0.306423 -0.372881 0.961350 -0.358606 -0.297785 -0.367649 -0.395826 -0.292927 0.144521 0.242676 0.155036 0.150272 0.160694 0.158145 0.153948 0.155393 0.152633 0.152270 0.177554 0.307803 0.248418 0.179124 0.156302 0.205258 0.158973 0.159435 0.156324 0.159223 0.153655 0.154021 0.155462 -0.00000 0.4762 0.3142 5.0454 5.0776 -140.6104 -160.8108 -144.5462 -3.4370 -12.6637 0.1410 8.0454 -12.1550 4.1096 -3.4370 -12.6637 0.1410 58.8519 -46.4137 -7.7320 28.8871 14.9789 34.4950 -24.5386 19.0370 -4.8231 54.2207 -13562.1835 -1947.7523 -1013.0318 -85.5993 -131.5444 85.9976 -34.0195 3.3772 -6.9123 -2701.7151 -2679.6006 -405.4126 75.4555 7.4554 -51.7466 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ01 PAULAPLA 2021-07-03T00:00:00.000 0 Single Point bitertanol_RR CONF61 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1065017 RMSD=5.816e-09 Dipole=0.2007664,0.3505862,1.9564028 Quadrupole=5.9210122,-8.9793121,3.0583,-3.3310167,-9.1199202,1.3368804 PG=C01 [X(C20H23N3O2)] 0 -3.6447040434 -1.5312002378 -1.2347579933 0 -1.046721147 -1.2794695467 -0.3012065311 0 -2.068237626 0.8453355524 -0.3112910332 0 -2.4209264822 1.0313178386 -1.6168568805 0 -1.992466262 3.0124349536 -0.6184284144 0 -4.614072256 -0.6425901312 0.8771852876 0 -3.3784951209 -1.2478978284 0.1418270526 0 -2.0537789663 -0.4788964739 0.3014207504 0 -5.1691847775 0.6178189146 0.190131403 0 -5.7077348172 -1.7287924223 0.8658109862 0 -4.2534031033 -0.3193470263 2.337797703 0 0.2863926343 -0.9301720849 -0.1429536235 0 -1.8200421637 2.0366288 0.2614739609 0 0.7815165897 -0.1624576783 0.9103108693 0 1.1566525508 -1.4341688419 -1.1100368361 0 -2.3624341772 2.3434383298 -1.7474057758 0 3.045651954 -0.403958923 0.0284052282 0 2.1498354313 0.0928589844 0.9845959231 0 2.5184753325 -1.176925439 -1.0196041349 0 4.5004440839 -0.1223395128 0.1185175836 0 5.4472269803 -1.0932815128 -0.2472040542 0 4.9681557956 1.1220612383 0.5719638564 0 6.8128834616 -0.8290798981 -0.1623157769 0 6.3338951142 1.3848680834 0.6593262213 0 7.2634316529 0.4109698646 0.2921592814 0 -3.1781993437 -2.2167695393 0.6074053971 0 -1.8523622323 -0.3238354036 1.3593436337 0 -6.1033867039 0.9094644769 0.6785872933 0 -4.4885083985 1.4676535712 0.2599749472 0 -5.3898980069 0.4354538535 -0.8643406277 0 -6.6030630677 -1.3641511548 1.3769226235 0 -5.3682146854 -2.6336341738 1.3797043547 0 -5.987615661 -2.0000729183 -0.154813752 0 -3.7737121913 -1.1728504674 2.8277831502 0 -5.1624525429 -0.079225193 2.8961024533 0 -3.5846113721 0.5424106355 2.4136278771 0 -3.5266250505 -0.7112450111 -1.7415950319 0 -1.5269863462 2.1387332151 1.2939205427 0 0.1313306544 0.2283290347 1.6808593803 0 0.7533646504 -2.0172882368 -1.9294222176 0 -2.5889917927 2.8324370572 -2.6819517993 0 2.5209302531 0.6754065398 1.8197364389 0 3.1758916902 -1.5621235504 -1.7902234359 0 5.1141378903 -2.068733184 -0.5830683587 0 4.2590065907 1.8964910434 0.841238787 0 7.5254741931 -1.5964108215 -0.4441555932 0 6.6717077608 2.3550796615 1.0065770012 0 8.3258871358 0.616109448 0.3590705961