Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization bitertanol_RR CONF31 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2500041/Gau-10084.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2500041/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF31/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 CONF31 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 1.4086 0.962 1.3958 1.3618 1.3356 1.4491 1.3338 1.3065 1.31 1.348 1.5499 1.5305 1.5286 1.5339 1.5396 1.1009 1.0936 1.0916 1.0898 1.0916 1.0919 1.0917 1.0905 1.0919 1.091 1.0926 1.3891 1.3921 1.0785 1.3884 1.081 1.3817 1.0825 1.0784 1.3919 1.3969 1.4758 1.0826 1.0826 1.3961 1.3964 1.3873 1.0831 1.3868 1.0829 1.3886 1.0822 1.3886 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 48 108.2049 120.5044 121.6908 109.9052 128.123 102.3281 102.2055 111.6158 111.6755 107.4818 109.3954 107.7196 108.8189 111.8113 105.4008 110.3758 114.482 107.6787 106.9856 109.7129 107.1224 112.3859 111.0125 105.6434 111.0155 112.055 113.0145 109.4072 107.997 107.2767 106.8025 112.607 109.9674 112.1427 106.5852 107.8954 107.355 112.9534 110.0505 111.696 106.3433 108.1095 107.3988 124.9301 115.3171 119.7526 110.2643 123.6408 126.0926 119.3535 122.3679 118.2767 120.1056 119.6747 120.2169 115.2878 121.5767 123.1348 117.6921 121.045 121.2591 121.8639 118.1875 119.9451 121.2269 118.6892 120.0711 121.0663 120.5221 118.4111 120.7536 119.9049 119.3307 120.8351 119.7982 119.3526 120.2915 119.6372 120.0697 120.2285 119.6075 120.1615 119.48 120.2679 120.2521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -67.7979 167.2266 52.0414 78.147 -161.2597 -39.07 -6.9127 173.2171 -175.2107 -0.8348 -129.4024 112.3911 -8.0402 57.3243 -60.8822 178.6864 1.0298 -179.4978 174.945 -5.5826 0.3994 -179.3148 -0.7176 179.826 0.1887 179.8979 178.9624 -61.2665 57.5519 -58.2263 61.5448 -179.6369 61.0557 -179.1732 -60.3549 -50.4339 71.8614 -169.2806 -174.5378 -52.2425 66.6155 67.3299 -170.3748 -51.5168 -65.6929 175.6044 56.2318 58.376 -60.3267 -179.6993 175.8197 57.117 -62.2556 -65.6003 175.7226 56.527 173.9962 55.3191 -63.8765 55.4933 -63.1839 177.6206 -158.2108 -38.4469 78.7473 78.4981 -161.7381 -44.5439 -40.7102 79.0536 -163.7522 -179.2542 0.2363 0.6106 -179.8988 179.3282 -0.0638 -0.5493 -179.9413 -0.0484 -179.3648 -179.5598 1.1238 -0.0811 -178.7783 179.3075 0.6104 -0.5625 178.7422 178.7329 -1.9624 0.626 179.3053 -178.6678 0.0115 141.0112 -39.2533 -39.7187 140.0169 179.8882 -1.3103 0.1472 178.9488 -179.8668 -1.2381 -0.1244 178.5043 -0.067 179.473 -178.8753 0.6646 0.0209 179.4497 -178.6138 0.815 -0.0393 -179.9707 -179.5773 0.4914 0.0622 179.9935 -179.3634 0.5679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2134.6831547755 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= 1.68D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.72D-07 NBFU= 684 Berny optimization. local minimum Step number 38 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00053 0.00179 0.00203 0.00336 0.00379 0.00432 0.00546 0.00723 0.01092 0.01668 0.01824 0.01862 0.02084 0.02161 0.02193 0.02206 0.02216 0.02220 0.02228 0.02232 0.02240 0.02248 0.02249 0.02253 0.02268 0.02274 0.02289 0.02577 0.02616 0.02680 0.04304 0.04714 0.04863 0.05174 0.05239 0.05383 0.05491 0.05507 0.05645 0.05662 0.05704 0.05945 0.06000 0.06899 0.07203 0.08060 0.08570 0.14582 0.15083 0.15387 0.15586 0.15807 0.15944 0.15971 0.15993 0.15998 0.15999 0.16000 0.16001 0.16002 0.16006 0.16013 0.16014 0.16028 0.16071 0.16107 0.16158 0.16177 0.16385 0.16867 0.19515 0.20135 0.21303 0.21989 0.22005 0.22033 0.22776 0.23409 0.23870 0.23967 0.24598 0.24972 0.25151 0.25757 0.26056 0.27274 0.28455 0.29858 0.30907 0.32107 0.33539 0.33919 0.34441 0.34528 0.34589 0.34617 0.34662 0.34696 0.34729 0.34786 0.34969 0.35399 0.35613 0.35647 0.35664 0.35682 0.35697 0.35699 0.35733 0.35749 0.35854 0.36183 0.36210 0.36606 0.38407 0.41080 0.42327 0.42801 0.42867 0.43047 0.44955 0.46406 0.46618 0.47008 0.47168 0.47517 0.47634 0.48124 0.48730 0.49275 0.49631 0.52554 0.55147 0.55999 0.59268 0.61726 0.67023 -1.89604467e-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 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 2.70793 1.82136 2.66534 2.61077 2.57135 2.76968 2.53903 2.49545 2.50668 2.57698 2.94772 2.90938 2.90573 2.91507 2.91356 2.07279 2.05840 2.06722 2.06052 2.06743 2.06648 2.06686 2.06479 2.06644 2.06588 2.06918 2.63454 2.63853 2.03728 2.63567 2.04289 2.62304 2.04738 2.03848 2.64673 2.65599 2.80565 2.04789 2.04797 2.65429 2.65437 2.63349 2.04860 2.63334 2.04841 2.63697 2.04933 2.63707 2.04934 2.04870 1.88980 2.09767 2.13169 1.91632 2.23347 1.78866 1.79280 1.94587 1.94156 1.87169 1.91145 1.88559 1.90611 1.94609 1.83486 1.91162 2.00634 1.89518 1.86659 1.90500 1.86699 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0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 2.70791 1.82136 2.66535 2.61076 2.57134 2.76966 2.53903 2.49545 2.50669 2.57697 2.94774 2.90938 2.90573 2.91508 2.91355 2.07279 2.05840 2.06722 2.06052 2.06743 2.06648 2.06686 2.06479 2.06644 2.06588 2.06918 2.63454 2.63853 2.03728 2.63567 2.04289 2.62304 2.04738 2.03848 2.64673 2.65599 2.80565 2.04789 2.04797 2.65429 2.65437 2.63349 2.04860 2.63334 2.04842 2.63697 2.04933 2.63708 2.04934 2.04870 1.88982 2.09767 2.13172 1.91632 2.23346 1.78866 1.79279 1.94589 1.94155 1.87167 1.91145 1.88560 1.90612 1.94608 1.83485 1.91164 2.00634 1.89517 1.86658 1.90501 1.86697 1.96177 1.94490 1.85070 1.93565 1.94427 1.95733 1.90449 1.88756 1.88450 1.88335 1.95181 1.91367 1.94481 1.87496 1.89131 1.88474 1.95639 1.91602 1.93886 1.87311 1.89249 1.88438 2.17897 2.00761 2.09657 1.92265 2.14765 2.21286 2.08060 2.12435 2.07823 2.09347 2.07848 2.11123 2.00430 2.12502 2.15386 2.05301 2.11513 2.11504 2.12654 2.06554 2.09103 2.11616 2.07438 2.09254 2.11076 2.11039 2.06204 2.11041 2.08926 2.08335 2.11048 2.08874 2.08380 2.09992 2.08732 2.09591 2.09987 2.08755 2.09573 2.08365 2.09983 2.09970 -1.24848 2.84977 0.84962 1.43861 -2.73811 -0.60956 -0.18500 2.96595 -3.09127 -0.00742 -2.26569 1.95939 -0.14857 0.94483 -1.11327 3.06196 0.01053 -3.13824 3.09010 -0.05868 0.00209 -3.13482 -0.00853 3.14058 0.00394 3.14076 3.09099 -1.10617 0.98324 -1.05298 1.03305 3.12245 1.03024 3.11626 -1.07752 -0.90366 1.21479 -2.98268 -3.06006 -0.94160 1.14411 1.14870 -3.01602 -0.93031 -1.16711 3.03826 0.95267 0.99185 -1.08597 3.11162 3.05353 0.97571 -1.10988 -1.13405 3.06917 0.98625 3.04959 0.96962 -1.11330 0.97177 -1.10819 3.09207 -2.84876 -0.76788 1.28955 1.28770 -2.91461 -0.85717 -0.81746 1.26341 -2.96234 -3.13995 0.00033 -0.00816 3.13212 3.13779 0.00140 0.00508 -3.13131 0.00579 -3.12267 -3.13453 0.02020 0.00057 -3.12505 3.13686 0.01125 -0.00027 3.12800 3.13930 -0.01562 -0.00294 3.12251 3.14068 -0.01706 2.50229 -0.63913 -0.64140 2.50037 3.14075 -0.02048 -0.00101 3.12094 3.14027 -0.02075 -0.00115 3.12101 0.00204 3.13484 -3.11997 0.01283 0.00229 3.13460 -3.11992 0.01239 -0.00090 3.14036 -3.13365 0.00760 -0.00125 3.14068 -3.13351 0.00842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001043 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.195530e-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 1.433 0.9638 1.4104 1.3816 1.3607 1.4656 1.3436 1.3205 1.3265 1.3637 1.5599 1.5396 1.5376 1.5426 1.5418 1.0969 1.0893 1.0939 1.0904 1.094 1.0935 1.0937 1.0926 1.0935 1.0932 1.095 1.3941 1.3962 1.0781 1.3947 1.0811 1.3881 1.0834 1.0787 1.4006 1.4055 1.4847 1.0837 1.0837 1.4046 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0845 1.3955 1.0845 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.2778 120.1879 122.1371 109.7972 127.9681 102.4827 102.7197 111.4904 111.243 107.2398 109.5182 108.0363 109.2123 111.5025 105.1297 109.5275 114.9549 108.5855 106.9478 109.1487 106.9704 112.4019 111.4359 106.0362 110.9033 111.398 112.1472 109.1189 108.1496 107.9738 107.908 111.8303 109.6455 111.4294 107.427 108.3642 107.9874 112.0931 109.7795 111.0883 107.3221 108.4315 107.9677 124.8456 115.0278 120.1245 110.1595 123.0514 126.7876 119.2095 121.7164 119.0741 119.9467 119.0883 120.9643 114.8377 121.7549 123.4068 117.6289 121.188 121.183 121.8417 118.3467 119.8073 121.2471 118.8528 119.8938 120.9381 120.9161 118.1457 120.9178 119.7059 119.3668 120.9218 119.676 119.393 120.3164 119.5947 120.0871 120.3138 119.6075 120.0765 119.3842 120.3115 120.3043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -71.5373 163.2745 48.674 82.4238 -156.883 -34.9264 -10.5977 169.9376 -177.1025 -0.4287 -129.828 112.2503 -8.5252 54.1427 -63.779 175.4455 0.6073 -179.8095 177.0344 -3.3825 0.1219 -179.61 -0.491 179.9453 0.226 179.9529 177.0903 -63.3885 56.3264 -60.3418 59.1793 178.8942 59.0183 178.5395 -61.7456 -51.7784 69.6011 -170.8966 -175.3307 -53.9513 65.551 65.8139 -172.8066 -53.3043 -66.8753 174.075 54.5795 56.8226 -62.2271 178.2774 174.9477 55.898 -63.5975 -64.9752 175.8511 56.5083 174.7303 55.5566 -63.7862 55.6807 -63.4931 177.1642 -163.2202 -43.9943 73.8866 73.781 -166.9931 -49.1122 -46.8367 72.3892 -169.73 -179.9073 0.0184 -0.4681 179.4576 179.7841 0.0813 0.292 -179.4108 0.3316 -178.9153 -179.5961 1.157 0.0318 -179.0524 179.7289 0.6447 -0.0151 179.2211 179.8692 -0.8946 -0.1683 178.9065 179.9473 -0.9778 143.3707 -36.618 -36.749 143.2623 179.9528 -1.1732 -0.0582 178.8158 179.9236 -1.1899 -0.0654 178.8211 0.1172 179.6132 -178.7605 0.7355 0.131 179.5994 -178.7587 0.7097 -0.0515 179.9292 -179.545 0.4357 -0.0714 179.9479 -179.5373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522614879 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.520169 0.000000 2.591838 2.326478 0.000000 3.194799 3.433062 1.335554 0.000000 3.902955 4.167703 2.169200 2.242467 0.000000 2.451289 3.121113 3.839498 4.672266 5.745798 0.000000 1.408631 2.363020 2.463795 3.450565 4.226699 1.549904 0.000000 2.346601 1.395752 1.449105 2.432495 3.576957 2.598145 1.539609 0.000000 3.796104 2.937525 4.509419 5.479545 6.490811 1.530540 2.548037 3.105345 0.000000 2.954656 3.896153 4.270483 4.708692 6.262857 1.528570 2.547313 3.108164 2.496584 0.000000 2.901788 4.416502 4.932578 5.780087 6.549794 1.533901 2.486646 3.901172 2.474772 2.490393 0.000000 4.715957 1.361833 3.035622 3.825788 4.712669 4.221125 3.642061 2.394244 3.794601 4.714428 5.620238 0.000000 3.116454 2.977322 1.333756 2.185303 1.310034 4.634174 3.110800 2.503035 5.261113 5.332053 5.481114 3.725092 0.000000 5.158307 2.439375 3.176404 3.467571 4.736040 4.949474 4.346250 2.869875 4.744425 5.062512 6.436282 1.389111 4.050970 0.000000 5.844140 2.326800 4.293742 5.165304 5.767459 5.026902 4.630790 3.625026 4.216003 5.673374 6.315446 1.392117 4.750389 2.405607 0.000000 3.864187 4.295831 2.058103 1.306511 1.347989 5.686658 4.303680 3.454055 6.523872 5.870107 6.635666 4.686198 2.068806 4.368700 5.915782 0.000000 7.420589 4.162519 5.435789 5.800029 6.694211 6.812095 6.412783 5.074813 6.138581 7.023264 8.260058 2.804216 6.034322 2.430036 2.421114 6.509241 0.000000 6.544330 3.678612 4.486495 4.630581 5.797021 6.211400 5.711628 4.254671 5.825477 6.246002 7.712592 2.397490 5.246546 1.388362 2.760560 5.404241 1.391860 0.000000 7.090600 3.605941 5.329551 5.998400 6.659469 6.270143 5.927015 4.791669 5.405258 6.744380 7.609396 2.403496 5.798824 2.774581 1.381721 6.707403 1.396912 2.386577 0.000000 8.868174 5.637747 6.817409 7.060481 7.925432 8.238734 7.881828 6.526817 7.509927 8.369786 9.693192 4.279864 7.378326 3.781364 3.775850 7.697112 1.475836 2.496812 2.503804 0.000000 9.799653 6.466077 7.928071 8.270648 9.155179 8.876269 8.703991 7.463332 7.952437 9.024633 10.283472 5.151258 8.504581 4.868416 4.383344 8.973188 2.500713 3.682471 3.031855 1.396079 0.000000 9.492080 6.462987 7.244239 7.278291 8.073769 9.154559 8.651138 7.198630 8.587191 9.208309 10.636546 5.121790 7.744317 4.362341 4.842021 7.763421 2.494222 3.012258 3.679862 1.396358 2.398730 0.000000 11.141714 7.832825 9.202688 9.463104 10.326038 10.244459 10.072385 8.802315 9.318120 10.339534 11.658450 6.504933 9.756167 6.126460 5.750505 10.112925 3.775439 4.852014 4.383391 2.419611 1.387335 2.770104 0.000000 10.871931 7.830073 8.620349 8.609153 9.380308 10.486311 10.026514 8.578838 9.865217 10.500122 11.970802 6.481497 9.100773 5.732532 6.107222 9.056497 3.771324 4.365373 4.854197 2.420376 2.771691 1.386809 2.398730 0.000000 11.634706 8.438688 9.515108 9.618951 10.432636 10.985048 10.675833 9.303031 10.197611 11.020040 12.443750 7.081185 10.027783 6.495932 6.495682 10.155948 4.277428 5.133861 5.144533 2.801608 2.407521 2.406299 1.388564 1.388556 0.000000 2.067879 2.433375 2.840051 4.036865 4.265459 2.156510 1.100908 2.138387 2.741577 3.477718 2.687324 3.794920 3.046365 4.744179 4.549950 4.669183 6.590380 6.065816 5.913948 8.063924 8.841762 8.876994 10.219053 10.249263 10.862879 0.000000 2.768131 2.075278 2.037295 2.451833 4.175999 2.757754 2.184960 1.093619 3.289487 2.696556 4.191691 2.612385 3.318260 2.655343 3.922075 3.698593 4.962019 3.979548 4.908965 6.350571 7.285446 6.986628 8.590189 8.338151 9.062422 3.048359 0.000000 4.071746 2.870298 4.625422 5.766775 6.417219 2.188376 2.747689 3.348431 1.091641 3.464076 2.795374 3.802967 5.125991 4.974403 3.990778 6.669325 6.182805 6.031976 5.254990 7.560991 7.974148 8.668457 9.347875 9.946524 10.255770 2.489377 3.828862 0.000000 4.210846 2.550389 4.354673 5.230895 6.434876 2.198741 2.927633 2.919009 1.089800 2.717772 3.450241 3.059990 5.241640 3.910232 3.464358 6.350925 5.174990 4.880677 4.533266 6.512187 6.944445 7.601490 8.300960 8.857829 9.172479 3.258495 2.897020 1.764789 0.000000 4.589571 4.001839 5.555056 6.461905 7.546939 2.155084 3.481915 4.142861 1.091581 2.779325 2.625409 4.745639 6.329034 5.642006 5.037169 7.540773 6.871045 6.629205 6.124567 8.168823 8.472976 9.308400 9.805467 10.535605 10.764595 3.683279 4.195050 1.758128 1.751280 0.000000 3.397643 3.572454 4.021109 4.322160 6.113237 2.193648 2.872225 2.852791 2.758451 1.091939 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6.740223 5.355394 4.493151 7.612632 6.842755 7.644190 5.668766 3.142684 5.176540 6.914911 1.078718 7.294145 6.106761 7.624099 8.407393 9.729519 8.353997 10.820757 9.602880 10.770847 5.686155 4.594568 7.768673 7.389443 8.618619 6.548688 7.923142 6.461616 7.424991 8.640660 7.824074 5.497438 4.171003 4.343226 7.476666 0.000000 7.106415 4.586487 5.074532 4.952229 6.266323 6.880819 6.416470 4.936422 6.667656 6.618161 8.415516 3.378948 5.884214 2.134242 3.859056 5.698625 2.155230 1.083697 3.389693 2.728179 3.997137 2.778030 4.962538 4.044918 4.989001 6.916111 4.471491 7.062160 5.689731 7.401801 5.613960 7.312567 7.027244 8.840805 8.932983 8.822938 8.036518 6.398945 2.434697 4.942316 6.101507 0.000000 8.019264 4.476568 6.381471 7.141616 7.649684 6.888518 6.749298 5.755106 5.834958 7.314396 8.200295 3.385693 6.743820 3.872359 2.133774 7.815161 2.160597 3.389475 1.083737 2.734476 2.785523 4.002313 4.051868 4.968116 4.995235 6.712433 5.900469 5.721109 4.916757 6.388615 6.601829 7.760990 8.172357 9.046427 8.518249 8.229970 8.688338 6.548311 4.953165 2.468554 8.622737 4.296907 0.000000 9.566313 6.217393 8.003392 8.517778 9.415985 8.265304 8.358648 7.295713 7.217372 8.317775 9.644515 4.979072 8.598614 4.966687 4.040044 9.319179 2.725467 3.990796 2.779932 2.158058 1.084074 3.396373 2.144533 3.867494 3.396169 8.540773 7.125833 7.366326 6.188050 7.560453 7.447559 8.597375 9.181087 10.464645 9.807499 9.868437 10.307101 8.579335 5.943568 4.558925 10.002031 4.478732 2.336917 0.000000 9.129682 6.278200 6.825515 6.741959 7.542998 8.929643 8.375197 6.880060 8.532835 8.835169 10.446746 4.975152 7.316135 4.040087 4.955383 7.172097 2.724499 2.776214 3.993625 2.157692 3.396077 1.083974 3.867337 2.144659 3.396226 8.688418 6.614977 8.746266 7.531997 9.271191 7.855472 9.515306 9.295356 10.944288 10.976647 10.724116 10.032929 7.708300 4.519826 5.945992 7.462372 2.328514 4.482244 4.298950 0.000000 11.899404 8.577208 10.181807 10.539586 11.427163 10.675367 10.746894 9.599616 9.655206 10.616780 12.073422 7.275412 10.751502 7.029011 6.403919 11.261404 4.660329 5.813910 5.058150 3.411856 2.147287 3.867963 1.084458 3.394874 2.154184 10.955178 9.356541 9.823931 8.615897 9.952479 9.686939 10.862797 11.438515 12.871926 12.211208 12.324339 12.678720 10.790863 7.912579 6.942514 11.816635 5.946494 4.552660 2.460812 4.951786 0.000000 11.548645 8.622049 9.285194 9.163144 9.945753 11.193175 10.757902 9.286019 10.670851 11.018677 12.719372 7.273173 9.760612 6.405732 7.020242 9.562741 4.660170 5.055040 5.817581 3.411957 3.868031 2.147356 3.394799 1.084462 2.154127 11.071393 8.968815 10.896236 9.622612 11.301936 9.994890 11.593332 11.521831 13.260083 13.163302 13.017827 12.454704 10.118225 6.903481 7.926929 9.762515 4.546084 5.951580 4.951948 2.461326 4.295126 0.000000 12.767117 9.579621 10.730811 10.824527 11.668492 11.953029 11.784285 10.442103 11.158096 11.798909 13.440185 8.202587 11.256103 7.605718 7.600396 11.381059 5.388458 6.229815 6.233494 3.903771 3.402421 3.402320 2.156285 2.156260 1.084125 12.054052 10.135357 11.364839 10.086105 11.607201 10.788481 12.191183 12.469042 14.119483 13.716273 13.727605 13.627486 11.458118 8.309514 8.338538 11.733297 5.985801 5.992017 4.290739 4.290811 2.486248 2.486018 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4065139 0.1021009 0.0875054 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. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.2151428326 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 -0.0522993571 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2109.2660823295 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 -0.0513487718 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.6023045964 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 -0.0522531328 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.4886568427 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 -0.0521724596 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9185105303 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 -0.0521762679 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0445085912 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 -0.0521916060 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.4737830022 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 -0.0522161907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.0252049160 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 -0.0522478273 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.3618640082 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 -0.0522102791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0614970635 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 -0.0522006398 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2119.7759818992 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 -0.0522612737 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.8668943873 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 -0.0522263518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.1376374309 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 -0.0522123186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0884118743 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 -0.0522199779 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.1824446750 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 -0.0522283393 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.2020029301 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 -0.0522358389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.1131552033 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 -0.0522274748 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.1052106849 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 -0.0522375746 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0732348039 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 -0.0522315731 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0393898325 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 -0.0522336808 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0458097598 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 -0.0522329178 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0137645956 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 -0.0522319574 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9916663049 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 -0.0522304443 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9935450230 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 -0.0522316380 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9912160429 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 -0.0522345005 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9970907905 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 -0.0522393138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0241238975 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 -0.0522355701 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0029815604 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 -0.0522417777 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9821607482 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 -0.0522428120 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0148370538 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 -0.0522371409 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9746909809 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 -0.0522416818 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9686711228 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 -0.0522415711 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.0062118466 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 -0.0522374815 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9697978344 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 -0.0522407474 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9710829419 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 -0.0522399947 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9800667777 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 -0.0522397920 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2120.9921865858 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 -0.0522396589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.01D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.83D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39679137489 -1090.66694268918 -0.270151314293 -1090.98996228804 -0.323019598865 -1091.01575217858 -0.025789890535 -1091.02509456827 -0.009342389688 -1091.02554427154 -0.000449703272 -1091.02559325723 -0.000048985685 -1091.02559654795 -0.000003290726 -1091.02559673429 -0.000000186341 -1091.02559676368 -0.000000029388 -1091.02559676519 -0.000000001506 -1091.02559676559 -0.000000000402 -1091.02559676544 0.000000000149 -1091.02559676541 0.000000000031 -1091.02559677 14 1.086971104701e+03 -6.808545411440e+03 2.495907878722e+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. -4.60545488e-01 -2.14266542e+00 -3.84431623e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010111830 0.009601611 0.000720284 -0.005987257 -0.009145721 -0.006464599 0.000087972 -0.010225816 -0.001577632 0.002837933 0.006589595 0.017280131 -0.001496403 0.010028709 -0.012273332 -0.000515776 -0.001727321 0.001332282 0.008219433 -0.009451054 -0.003160615 -0.004098388 -0.000114169 0.009214408 0.004050153 -0.004348886 -0.000181464 0.000753975 0.001971755 0.005844300 -0.005349000 -0.002483492 -0.000603856 0.006759148 -0.000325049 0.001974306 -0.001142108 -0.012560652 -0.010708901 -0.002109219 0.005142569 0.002496622 -0.001215004 -0.003850700 -0.002893639 0.000429665 0.017822433 0.000764562 0.002592466 0.000012705 0.000338471 0.000768092 0.004271114 0.002934837 0.001750862 -0.004362962 -0.002497145 -0.002942540 -0.000081886 -0.000350855 -0.001009857 -0.005273010 0.000664090 -0.001226779 0.005222552 -0.000934289 0.002290288 -0.004229237 0.000813238 0.002163198 0.004297801 -0.000210915 0.005505350 0.000215971 0.000642571 0.000367322 0.002027565 0.000860983 -0.000438177 -0.001057110 -0.002136085 -0.000213989 0.000416144 -0.001811456 0.001308559 0.002560248 -0.000633684 -0.001141580 -0.000971752 0.001338044 0.001369475 0.000381269 -0.000764902 -0.000740117 -0.001763234 0.000317752 -0.001114132 0.001260787 -0.000970033 -0.000198316 0.002201077 -0.000129198 0.000414405 -0.001368692 0.001300714 0.000640846 -0.000085693 -0.001818564 -0.002264351 0.000619496 -0.000019812 0.000095432 -0.001116014 0.001308624 -0.000922043 -0.000770130 -0.000505531 -0.001655559 0.000047478 -0.000216124 -0.000019535 0.000553001 0.000214637 0.000767876 0.000577124 0.000352382 0.000955856 -0.000539454 -0.000169169 -0.000850917 -0.000559052 -0.000120575 -0.000758452 0.000576980 -0.000028609 0.000848725 -0.001410281 0.000281841 0.000929669 0.001401329 -0.000034910 0.001614629 0.000022056 0.000220811 0.017822433 0.004113569 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.02929046621 -1091.02929939536 -0.000008929145 -1091.02929938691 0.000000008447 -1091.02929951468 -0.000000127764 -1091.02929951688 -0.000000002206 -1091.02929951835 -0.000000001463 -1091.02929951827 0.000000000076 -1091.02929951849 -0.000000000221 -1091.02929951829 0.000000000200 -1091.02929952 9 1.086284387135e+03 -6.780623924702e+03 2.482359779723e+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) PT408000.400S Sun Jul 4 00:58:55 2021 -2.72237741e-01 -2.15462981e+00 -4.16121114e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0292995 5.525E-9 3.051E-6 13.5613412,-3.3725602,-10.1887811,12.8530339,1.2254896,6.7919085 C01 [X(C20H23N3O2)] -0.4124054 -2.1290542 0.4321454 -0.000000609 0.000001946 0.000000628 -0.000000958 -0.000006325 -0.000002614 -0.000017921 -0.000002251 0.000001727 0.000005206 0.000001059 -0.000004503 0.000000098 0.000007099 -0.000000754 -0.000000077 0.000002719 0.000001481 0.000001623 0.000003508 -0.000003074 -0.000000516 0.000010536 -0.000003521 -0.000002541 -0.000002537 0.000003047 -0.000000019 0.000002748 0.000000847 0.000001844 0.000004374 -0.000000745 0.000004547 0.000000752 0.000002844 0.000014257 -0.000001895 0.000007377 -0.000003435 -0.000000415 -0.000000219 -0.000002103 -0.000001618 0.000000438 0.000000725 -0.000007182 -0.000006836 0.000001391 -0.000003349 -0.000000886 0.000001692 -0.000000236 0.000000248 0.000000586 -0.000001163 0.000000385 -0.000001234 -0.000000366 0.000001755 -0.000001592 -0.000002550 -0.000000091 0.000000346 -0.000002455 -0.000000906 -0.000000426 -0.000003746 0.000000863 0.000000584 -0.000001375 -0.000000098 0.000001654 -0.000003130 -0.000000174 0.000000763 0.000000038 -0.000001109 0.000002905 -0.000001267 0.000000892 0.000000095 0.000001168 0.000000308 -0.000000082 0.000001556 0.000000736 -0.000000965 0.000001762 0.000000611 -0.000000820 0.000003147 0.000000439 -0.000000490 0.000001888 0.000000798 0.000000036 0.000003276 0.000000161 -0.000001398 0.000001501 0.000001897 -0.000002769 0.000002034 0.000001052 -0.000002064 0.000000921 0.000000064 0.000000285 0.000004300 0.000000307 -0.000003184 0.000000492 -0.000000744 0.000002351 0.000000766 -0.000000832 -0.000000636 -0.000001048 0.000000774 0.000002306 0.000000911 -0.000001917 0.000000211 -0.000000313 -0.000000604 -0.000000600 -0.000002109 0.000000334 -0.000000790 -0.000002231 0.000000658 0.000001307 -0.000001758 -0.000001203 -0.000000774 -0.000003021 0.000000819 0.000000988 -0.000002781 -0.000000820 0.000000204 -0.000003378 0.000000163 314.2328999999998 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization bitertanol_RR CONF31 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 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization bitertanol_RR CONF31 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/CONF31/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 1.433 0.9638 1.4104 1.3816 1.3607 1.4656 1.3436 1.3205 1.3265 1.3637 1.5599 1.5396 1.5376 1.5426 1.5418 1.0969 1.0893 1.0939 1.0904 1.094 1.0935 1.0937 1.0926 1.0935 1.0932 1.095 1.3941 1.3962 1.0781 1.3947 1.0811 1.3881 1.0834 1.0787 1.4006 1.4055 1.4847 1.0837 1.0837 1.4046 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0845 1.3955 1.0845 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.2778 120.1879 122.1371 109.7972 127.9681 102.4827 102.7197 111.4904 111.243 107.2398 109.5182 108.0363 109.2123 111.5025 105.1297 109.5275 114.9549 108.5855 106.9478 109.1487 106.9704 112.4019 111.4359 106.0362 110.9033 111.398 112.1472 109.1189 108.1496 107.9738 107.908 111.8303 109.6455 111.4294 107.427 108.3642 107.9874 112.0931 109.7795 111.0883 107.3221 108.4315 107.9677 124.8456 115.0278 120.1245 110.1595 123.0514 126.7876 119.2095 121.7164 119.0741 119.9467 119.0883 120.9643 114.8377 121.7549 123.4068 117.6289 121.188 121.183 121.8417 118.3467 119.8073 121.2471 118.8528 119.8938 120.9381 120.9161 118.1457 120.9178 119.7059 119.3668 120.9218 119.676 119.393 120.3164 119.5947 120.0871 120.3138 119.6075 120.0765 119.3842 120.3115 120.3043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -71.5373 163.2745 48.674 82.4238 -156.883 -34.9264 -10.5977 169.9376 -177.1025 -0.4287 -129.828 112.2503 -8.5252 54.1427 -63.779 175.4455 0.6073 -179.8095 177.0344 -3.3825 0.1219 -179.61 -0.491 179.9453 0.226 179.9529 177.0903 -63.3885 56.3264 -60.3418 59.1793 178.8942 59.0183 178.5395 -61.7456 -51.7784 69.6011 -170.8966 -175.3307 -53.9513 65.551 65.8139 -172.8066 -53.3043 -66.8753 174.075 54.5795 56.8226 -62.2271 178.2774 174.9477 55.898 -63.5975 -64.9752 175.8511 56.5083 174.7303 55.5566 -63.7862 55.6807 -63.4931 177.1642 -163.2202 -43.9943 73.8866 73.781 -166.9931 -49.1122 -46.8367 72.3892 -169.73 -179.9073 0.0184 -0.4681 179.4576 179.7841 0.0813 0.292 -179.4108 0.3316 -178.9153 -179.5961 1.157 0.0318 -179.0524 179.7289 0.6447 -0.0151 179.2211 179.8692 -0.8946 -0.1683 178.9065 179.9473 -0.9778 143.3707 -36.618 -36.749 143.2623 179.9528 -1.1732 -0.0582 178.8158 179.9236 -1.1899 -0.0654 178.8211 0.1172 179.6132 -178.7605 0.7355 0.131 179.5994 -178.7587 0.7097 -0.0515 179.9292 -179.545 0.4357 -0.0714 179.9479 -179.5373 0.482 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00024 0.00058 0.00195 0.00205 0.00348 0.00355 0.00455 0.00615 0.00685 0.00696 0.01497 0.01599 0.01708 0.01733 0.01770 0.01807 0.01993 0.02181 0.02192 0.02319 0.02346 0.02355 0.02464 0.02497 0.02615 0.02707 0.02844 0.02851 0.02907 0.03036 0.03733 0.04220 0.04423 0.04507 0.04514 0.04539 0.04625 0.04649 0.04710 0.05018 0.05175 0.05690 0.05794 0.06263 0.06744 0.07228 0.07275 0.08088 0.10749 0.11052 0.11084 0.11468 0.11724 0.11780 0.11840 0.11885 0.11937 0.12083 0.12166 0.12309 0.12638 0.12991 0.13042 0.13531 0.14164 0.14297 0.14497 0.15311 0.15499 0.15591 0.16705 0.17479 0.17770 0.18383 0.18453 0.19287 0.19334 0.19388 0.19537 0.19550 0.19691 0.20600 0.21519 0.22352 0.23387 0.24078 0.24963 0.26916 0.27574 0.27641 0.27949 0.29958 0.30451 0.31164 0.31546 0.32006 0.32917 0.33000 0.33067 0.33131 0.33197 0.33342 0.33372 0.33889 0.33977 0.34184 0.34205 0.34993 0.35424 0.35549 0.35627 0.35703 0.35799 0.35848 0.35969 0.36066 0.36113 0.36271 0.37203 0.37554 0.38326 0.40010 0.40518 0.40701 0.41000 0.41435 0.42343 0.42967 0.45427 0.45744 0.45842 0.46383 0.48901 0.49542 0.49993 0.52471 0.54283 0.55023 Angle between quadratic step and forces= 73.81 degrees. 1 2 0.00036793 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 2.70793 1.82136 2.66534 2.61077 2.57135 2.76968 2.53903 2.49545 2.50668 2.57698 2.94772 2.90938 2.90573 2.91507 2.91356 2.07279 2.05840 2.06722 2.06052 2.06743 2.06648 2.06686 2.06479 2.06644 2.06588 2.06918 2.63454 2.63853 2.03728 2.63567 2.04289 2.62304 2.04738 2.03848 2.64673 2.65599 2.80565 2.04789 2.04797 2.65429 2.65437 2.63349 2.04860 2.63334 2.04841 2.63697 2.04933 2.63707 2.04934 2.04870 1.88980 2.09767 2.13169 1.91632 2.23347 1.78866 1.79280 1.94587 1.94156 1.87169 1.91145 1.88559 1.90611 1.94609 1.83486 1.91162 2.00634 1.89518 1.86659 1.90500 1.86699 1.96178 1.94492 1.85068 1.93563 1.94426 1.95734 1.90448 1.88757 1.88450 1.88335 1.95181 1.91368 1.94481 1.87495 1.89131 1.88474 1.95639 1.91601 1.93886 1.87312 1.89249 1.88439 2.17897 2.00761 2.09657 1.92265 2.14765 2.21286 2.08060 2.12435 2.07823 2.09346 2.07848 2.11123 2.00430 2.12502 2.15386 2.05301 2.11513 2.11504 2.12654 2.06554 2.09103 2.11616 2.07437 2.09254 2.11077 2.11038 2.06203 2.11041 2.08926 2.08334 2.11048 2.08874 2.08380 2.09992 2.08732 2.09591 2.09987 2.08755 2.09573 2.08365 2.09983 2.09971 -1.24856 2.84968 0.84952 1.43857 -2.73813 -0.60958 -0.18496 2.96597 -3.09102 -0.00748 -2.26593 1.95914 -0.14879 0.94497 -1.11315 3.06210 0.01060 -3.13827 3.08983 -0.05904 0.00213 -3.13479 -0.00857 3.14064 0.00394 3.14077 3.09081 -1.10634 0.98308 -1.05316 1.03287 3.12229 1.03006 3.11610 -1.07766 -0.90370 1.21477 -2.98271 -3.06010 -0.94163 1.14408 1.14867 -3.01604 -0.93034 -1.16719 3.03818 0.95259 0.99174 -1.08607 3.11153 3.05341 0.97560 -1.10999 -1.13403 3.06918 0.98626 3.04962 0.96965 -1.11328 0.97181 -1.10816 3.09210 -2.84873 -0.76785 1.28956 1.28772 -2.91458 -0.85717 -0.81746 1.26343 -2.96235 -3.13998 0.00032 -0.00817 3.13213 3.13782 0.00142 0.00510 -3.13131 0.00579 -3.12266 -3.13454 0.02019 0.00056 -3.12505 3.13686 0.01125 -0.00026 3.12800 3.13931 -0.01561 -0.00294 3.12251 3.14067 -0.01707 2.50229 -0.63910 -0.64139 2.50040 3.14077 -0.02048 -0.00102 3.12092 3.14026 -0.02077 -0.00114 3.12102 0.00205 3.13484 -3.11996 0.01284 0.00229 3.13460 -3.11993 0.01239 -0.00090 3.14036 -3.13365 0.00760 -0.00125 3.14068 -3.13352 0.00841 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00011 0.00015 0.00012 0.00013 0.00017 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00007 0.00005 0.00007 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00001 0.00000 -0.00003 -0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00050 -0.00048 -0.00049 0.00022 0.00023 0.00020 -0.00016 -0.00014 -0.00034 0.00008 0.00049 0.00050 0.00047 0.00000 0.00001 -0.00002 -0.00009 0.00004 0.00035 0.00049 -0.00004 -0.00004 0.00006 -0.00008 -0.00001 -0.00001 0.00029 0.00030 0.00028 0.00028 0.00029 0.00027 0.00027 0.00028 0.00026 0.00010 0.00008 0.00008 0.00011 0.00009 0.00009 0.00011 0.00010 0.00009 0.00019 0.00019 0.00019 0.00020 0.00020 0.00019 0.00020 0.00019 0.00019 0.00004 0.00005 0.00005 0.00001 0.00002 0.00002 0.00003 0.00003 0.00003 0.00009 0.00010 0.00014 0.00010 0.00011 0.00015 0.00012 0.00013 0.00017 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00007 0.00005 0.00007 0.00006 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 2.70794 1.82135 2.66537 2.61078 2.57135 2.76964 2.53902 2.49545 2.50669 2.57696 2.94773 2.90939 2.90574 2.91507 2.91357 2.07279 2.05840 2.06722 2.06053 2.06742 2.06648 2.06686 2.06478 2.06644 2.06588 2.06918 2.63453 2.63853 2.03728 2.63567 2.04289 2.62304 2.04738 2.03848 2.64674 2.65599 2.80565 2.04789 2.04797 2.65430 2.65437 2.63349 2.04860 2.63334 2.04842 2.63697 2.04933 2.63708 2.04934 2.04870 1.88984 2.09767 2.13172 1.91632 2.23346 1.78866 1.79279 1.94589 1.94155 1.87169 1.91144 1.88559 1.90611 1.94607 1.83489 1.91163 2.00632 1.89518 1.86658 1.90502 1.86697 1.96175 1.94493 1.85071 1.93564 1.94427 1.95733 1.90449 1.88755 1.88451 1.88335 1.95182 1.91367 1.94481 1.87496 1.89130 1.88474 1.95640 1.91603 1.93887 1.87311 1.89248 1.88438 2.17897 2.00761 2.09657 1.92266 2.14766 2.21284 2.08060 2.12436 2.07823 2.09347 2.07848 2.11122 2.00431 2.12501 2.15386 2.05301 2.11513 2.11505 2.12654 2.06553 2.09104 2.11616 2.07437 2.09255 2.11076 2.11039 2.06203 2.11042 2.08927 2.08334 2.11049 2.08874 2.08379 2.09992 2.08732 2.09591 2.09987 2.08754 2.09573 2.08364 2.09983 2.09971 -1.24906 2.84919 0.84903 1.43879 -2.73790 -0.60938 -0.18513 2.96583 -3.09136 -0.00741 -2.26543 1.95964 -0.14832 0.94497 -1.11314 3.06208 0.01051 -3.13822 3.09019 -0.05855 0.00209 -3.13483 -0.00851 3.14056 0.00393 3.14076 3.09110 -1.10604 0.98336 -1.05289 1.03316 3.12256 1.03033 3.11639 -1.07741 -0.90360 1.21485 -2.98263 -3.05999 -0.94153 1.14417 1.14878 -3.01595 -0.93024 -1.16700 3.03837 0.95278 0.99194 -1.08587 3.11172 3.05361 0.97580 -1.10980 -1.13399 3.06923 0.98630 3.04963 0.96967 -1.11326 0.97184 -1.10813 3.09213 -2.84864 -0.76775 1.28971 1.28782 -2.91447 -0.85702 -0.81734 1.26356 -2.96218 -3.13997 0.00031 -0.00818 3.13209 3.13780 0.00141 0.00509 -3.13130 0.00580 -3.12266 -3.13451 0.02022 0.00057 -3.12504 3.13687 0.01126 -0.00026 3.12801 3.13932 -0.01560 -0.00296 3.12249 3.14065 -0.01708 2.50236 -0.63905 -0.64132 2.50045 3.14076 -0.02048 -0.00101 3.12094 3.14026 -0.02076 -0.00115 3.12100 0.00205 3.13485 -3.11996 0.01284 0.00230 3.13461 -3.11992 0.01239 -0.00090 3.14035 -3.13366 0.00760 -0.00125 3.14068 -3.13351 0.00842 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001749 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.590648e-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 1.433 0.9638 1.4104 1.3816 1.3607 1.4656 1.3436 1.3205 1.3265 1.3637 1.5599 1.5396 1.5376 1.5426 1.5418 1.0969 1.0893 1.0939 1.0904 1.094 1.0935 1.0937 1.0926 1.0935 1.0932 1.095 1.3941 1.3962 1.0781 1.3947 1.0811 1.3881 1.0834 1.0787 1.4006 1.4055 1.4847 1.0837 1.0837 1.4046 1.4046 1.3936 1.0841 1.3935 1.084 1.3954 1.0845 1.3955 1.0845 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.2778 120.1879 122.1371 109.7972 127.9681 102.4827 102.7197 111.4904 111.243 107.2398 109.5182 108.0363 109.2123 111.5025 105.1297 109.5275 114.9549 108.5855 106.9478 109.1487 106.9704 112.4019 111.4359 106.0362 110.9033 111.398 112.1472 109.1189 108.1496 107.9738 107.908 111.8303 109.6455 111.4294 107.427 108.3642 107.9874 112.0931 109.7795 111.0883 107.3221 108.4315 107.9677 124.8456 115.0278 120.1245 110.1595 123.0514 126.7876 119.2095 121.7164 119.0741 119.9467 119.0883 120.9643 114.8377 121.7549 123.4068 117.6289 121.188 121.183 121.8417 118.3467 119.8073 121.2471 118.8528 119.8938 120.9381 120.9161 118.1457 120.9178 119.7059 119.3668 120.9218 119.676 119.393 120.3164 119.5947 120.0871 120.3138 119.6075 120.0765 119.3842 120.3115 120.3043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -71.5373 163.2745 48.674 82.4238 -156.883 -34.9264 -10.5977 169.9376 -177.1025 -0.4287 -129.828 112.2503 -8.5252 54.1427 -63.779 175.4455 0.6073 -179.8095 177.0344 -3.3825 0.1219 -179.61 -0.491 179.9453 0.226 179.9529 177.0903 -63.3885 56.3264 -60.3418 59.1793 178.8942 59.0183 178.5395 -61.7456 -51.7784 69.6011 -170.8966 -175.3307 -53.9513 65.551 65.8139 -172.8066 -53.3043 -66.8753 174.075 54.5795 56.8226 -62.2271 178.2774 174.9477 55.898 -63.5975 -64.9752 175.8511 56.5083 174.7303 55.5566 -63.7862 55.6807 -63.4931 177.1642 -163.2202 -43.9943 73.8866 73.781 -166.9931 -49.1122 -46.8367 72.3892 -169.73 -179.9073 0.0184 -0.4681 179.4576 179.7841 0.0813 0.292 -179.4108 0.3316 -178.9153 -179.5961 1.157 0.0318 -179.0524 179.7289 0.6447 -0.0151 179.2211 179.8692 -0.8946 -0.1683 178.9065 179.9473 -0.9778 143.3707 -36.618 -36.749 143.2623 179.9528 -1.1732 -0.0582 178.8158 179.9236 -1.1899 -0.0654 178.8211 0.1172 179.6132 -178.7605 0.7355 0.131 179.5994 -178.7587 0.7097 -0.0515 179.9292 -179.545 0.4357 -0.0714 179.9479 -179.5373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2120.9921865858 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 -0.0522396589 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.567049 0.000000 2.658756 2.343849 0.000000 3.246369 3.478958 1.360698 0.000000 4.077070 4.178239 2.189349 2.261917 0.000000 2.474920 3.094273 3.886421 4.771442 5.832438 0.000000 1.432975 2.374002 2.485342 3.495441 4.295185 1.559867 0.000000 2.363015 1.410435 1.465649 2.474137 3.614216 2.615274 1.541792 0.000000 3.829170 2.907517 4.546578 5.589197 6.514090 1.539579 2.561849 3.147909 0.000000 2.986963 3.816900 4.339118 4.847227 6.406863 1.537648 2.556489 3.100656 2.513273 0.000000 2.896394 4.427654 4.968548 5.848403 6.638065 1.542590 2.497808 3.918906 2.494101 2.510981 0.000000 4.762298 1.381557 3.097412 3.907421 4.771263 4.172757 3.656327 2.420265 3.750261 4.574578 5.613633 0.000000 3.277162 2.972103 1.343599 2.212503 1.326477 4.684208 3.161243 2.525160 5.247777 5.420381 5.540924 3.770754 0.000000 5.190092 2.460347 3.246718 3.558879 4.807446 4.931194 4.362544 2.896538 4.760722 4.955015 6.439176 1.394136 4.108093 0.000000 5.892396 2.343153 4.361285 5.255583 5.838875 4.930350 4.635948 3.648914 4.088873 5.467784 6.275861 1.396250 4.805665 2.418060 0.000000 3.987490 4.334884 2.090950 1.320535 1.363678 5.801148 4.373204 3.504739 6.613398 6.043362 6.730560 4.767211 2.101363 4.461471 6.009381 0.000000 7.461205 4.192036 5.536706 5.923293 6.820018 6.730261 6.423925 5.108886 6.065114 6.808813 8.216632 2.814133 6.135915 2.442973 2.434351 6.650112 0.000000 6.576010 3.705613 4.577256 4.742979 5.906035 6.167553 5.725771 4.285574 5.813224 6.089524 7.693709 2.405556 5.334471 1.394734 2.775559 5.530218 1.400589 0.000000 7.136897 3.629491 5.417536 6.109473 6.763205 6.165967 5.933331 4.821483 5.281377 6.510759 7.556715 2.410632 5.881768 2.788856 1.388052 6.829570 1.405490 2.400588 0.000000 8.913332 5.676310 6.938398 7.204752 8.088071 8.147799 7.897080 6.569414 7.426843 8.133224 9.637774 4.298818 7.509353 3.803588 3.796431 7.869827 1.484687 2.513883 2.518052 0.000000 9.816767 6.493901 8.036523 8.411033 9.302057 8.747575 8.695143 7.494077 7.832771 8.740459 10.187597 5.164184 8.616446 4.898732 4.388583 9.138534 2.514241 3.714976 3.031048 1.404591 0.000000 9.577954 6.527148 7.402006 7.451049 8.293176 9.102303 8.702139 7.268324 8.539346 9.013095 10.618416 5.162357 7.927849 4.392100 4.889741 7.979021 2.514002 3.027307 3.718770 1.404631 2.409811 0.000000 11.167457 7.870311 9.328446 9.620681 10.501864 10.116494 10.071362 8.842762 9.199160 10.049903 11.559916 6.527161 9.892031 6.164270 5.766091 10.303150 3.796446 4.890257 4.393936 2.434423 1.393581 2.783544 0.000000 10.957755 7.897723 8.787671 8.793549 9.620032 10.424200 10.077109 8.652004 9.807332 10.286997 11.940823 6.525658 9.298694 5.769535 6.156307 9.290224 3.796250 4.390301 4.894006 2.434436 2.783608 1.393501 2.409458 0.000000 11.693571 8.495580 9.668739 9.797452 10.651402 10.889295 10.703564 9.364038 10.108828 10.764166 12.377897 7.118463 10.203780 6.537840 6.532165 10.377875 4.304333 5.170195 5.173901 2.819646 2.419189 2.419138 1.395423 1.395479 0.000000 2.075408 2.480255 2.800421 4.014826 4.238320 2.174156 1.096872 2.136865 2.756737 3.492625 2.720711 3.861339 3.012610 4.793988 4.630964 4.649929 6.669175 6.127392 5.999016 8.152390 8.914978 8.995212 10.302136 10.371602 10.970359 0.000000 2.734611 2.084898 2.053446 2.497938 4.214813 2.802157 2.182201 1.089257 3.403409 2.704173 4.216149 2.611492 3.339635 2.655067 3.918374 3.753290 4.957223 3.975675 4.904378 6.349217 7.281000 7.000373 8.591328 8.354259 9.073941 3.049708 0.000000 4.092445 2.911728 4.649846 5.852051 6.396735 2.189956 2.759629 3.411026 1.093927 3.477742 2.793428 3.862672 5.081582 5.071050 4.001906 6.719850 6.240023 6.121393 5.275856 7.615752 8.005104 8.749022 9.380785 10.022933 10.312155 2.503072 3.954820 0.000000 4.227219 2.438877 4.360376 5.329416 6.411145 2.196577 2.909583 2.928343 1.090380 2.733289 3.465146 2.931600 5.174599 3.886727 3.224444 6.414545 5.037928 4.827233 4.317603 6.373449 6.777383 7.497954 8.140331 8.748854 9.038928 3.229065 3.015562 1.768818 0.000000 4.619607 3.963339 5.594819 6.575901 7.582518 2.161150 3.497959 4.177059 1.094035 2.782965 2.655379 4.671810 6.325651 5.627105 4.865625 7.640922 6.737271 6.572166 5.938744 8.013055 8.268534 9.189127 9.594862 10.398094 10.587104 3.713723 4.293692 1.769805 1.766199 0.000000 3.450461 3.448847 4.102261 4.501584 6.258610 2.193336 2.877918 2.842175 2.751190 1.093536 3.479961 3.911724 5.308969 4.099202 4.844897 5.780421 5.902232 5.139922 5.749318 7.177228 7.809245 8.021604 9.092134 9.274178 9.763083 3.852168 2.159330 3.748571 2.518116 3.135567 0.000000 3.946923 4.671984 5.416825 5.931003 7.489509 2.165973 3.501078 4.128895 2.762047 1.093733 2.706082 5.344142 6.474432 5.761266 6.069553 7.135565 7.389348 6.782904 7.045346 8.643702 9.108087 9.597704 10.385867 10.816773 11.182262 4.315809 3.725161 3.784756 3.065639 2.583033 1.763087 0.000000 2.638572 4.396502 4.338305 4.619025 6.248745 2.187665 2.773862 3.375976 3.478398 1.092638 2.795385 5.211067 5.424216 5.427402 6.256983 5.765343 7.485815 6.612185 7.303219 8.811462 9.522371 9.576292 10.815924 10.862491 11.437022 3.784824 2.923396 4.337968 3.749343 3.786309 1.772727 1.768670 0.000000 2.615843 5.022176 5.079231 5.775893 6.602780 2.200964 2.794086 4.235460 3.468620 2.743528 1.093514 6.232113 5.656296 6.907261 7.051611 6.601474 8.874405 8.209974 8.328699 10.304855 10.942691 11.198481 12.309433 12.536803 13.054852 3.152629 4.450427 3.819518 4.341148 3.659119 3.783996 3.001569 2.582130 0.000000 3.920697 5.138011 5.927768 6.782922 7.687116 2.171648 3.460445 4.759609 2.684433 2.771745 1.093216 6.204154 6.564934 7.038765 6.735367 7.735437 8.641101 8.206306 7.948214 10.006813 10.430780 11.060185 11.778624 12.338840 12.674428 3.703367 4.928551 3.093742 3.671998 2.378832 3.752536 2.514498 3.188640 1.761467 0.000000 3.201099 4.506220 5.102823 6.133153 6.551248 2.189523 2.708874 4.181804 2.772959 3.475824 1.094964 5.778991 5.418970 6.757747 6.320352 6.863285 8.451175 8.024076 7.659573 9.892916 10.433081 10.894940 11.819467 12.228792 12.658432 2.472051 4.720303 2.625722 3.806053 3.030451 4.342568 3.734638 3.786611 1.775347 1.769912 0.000000 0.963820 4.253311 3.476283 4.107440 4.619973 2.724863 1.961805 3.198653 4.094565 3.414276 2.600544 5.532406 3.847340 6.077290 6.564336 4.690501 8.286509 7.466111 7.861828 9.752948 10.611972 10.461339 11.977845 11.844277 12.549680 2.252714 3.650201 4.240867 4.696578 4.773096 4.090474 4.215776 3.035585 2.130050 3.645464 2.744780 0.000000 3.562308 2.919450 2.132493 3.239314 2.152805 4.642882 3.188011 2.845084 5.011511 5.642242 5.370113 3.850664 1.078081 4.508643 4.640637 3.158393 6.294096 5.705612 5.806377 7.686248 8.690326 8.225024 9.990379 9.588850 10.400847 2.676432 3.844194 4.628778 5.036368 6.081086 5.627801 6.628924 5.779400 5.616059 6.376446 5.051939 3.953704 0.000000 4.698222 2.760162 2.749120 2.713651 4.316210 4.844048 4.145979 2.639672 5.008788 4.696459 6.320502 2.167241 3.786082 1.081052 3.408504 3.713341 3.409810 2.139939 3.869617 4.653354 5.811616 5.036963 7.014975 6.387480 7.268407 4.732544 2.182271 5.419255 4.257340 5.894885 3.854953 5.591544 4.962159 6.623827 6.988295 6.723549 5.637853 4.416385 0.000000 5.949373 2.525932 4.722919 5.800348 6.146379 4.797940 4.596760 3.925782 3.764565 5.582885 5.974776 2.143404 5.002232 3.392927 1.083427 6.501261 3.419472 3.858892 2.155918 4.672446 5.068888 5.824146 6.421227 7.033056 7.295691 4.382389 4.388068 3.428658 3.082389 4.493048 5.140278 6.111637 6.435052 6.843599 6.391145 5.868926 6.491154 4.611245 4.298594 0.000000 4.823477 5.352480 3.131474 2.099242 2.154782 6.740223 5.355394 4.493151 7.612632 6.842755 7.644190 5.668766 3.142684 5.176540 6.914911 1.078718 7.294145 6.106761 7.624099 8.407393 9.729519 8.353997 10.820757 9.602880 10.770847 5.686155 4.594568 7.768673 7.389443 8.618619 6.548688 7.923142 6.461616 7.424991 8.640660 7.824074 5.497438 4.171003 4.343226 7.476666 0.000000 7.106415 4.586487 5.074532 4.952229 6.266323 6.880819 6.416470 4.936422 6.667656 6.618161 8.415516 3.378948 5.884214 2.134242 3.859056 5.698625 2.155230 1.083697 3.389693 2.728179 3.997137 2.778030 4.962538 4.044918 4.989001 6.916111 4.471491 7.062160 5.689731 7.401801 5.613960 7.312567 7.027244 8.840805 8.932983 8.822938 8.036518 6.398945 2.434697 4.942316 6.101507 0.000000 8.019264 4.476568 6.381471 7.141616 7.649684 6.888518 6.749298 5.755106 5.834958 7.314396 8.200295 3.385693 6.743820 3.872359 2.133774 7.815161 2.160597 3.389475 1.083737 2.734476 2.785523 4.002313 4.051868 4.968116 4.995235 6.712433 5.900469 5.721109 4.916757 6.388615 6.601829 7.760990 8.172357 9.046427 8.518249 8.229970 8.688338 6.548311 4.953165 2.468554 8.622737 4.296907 0.000000 9.566313 6.217393 8.003392 8.517778 9.415985 8.265304 8.358648 7.295713 7.217372 8.317775 9.644515 4.979072 8.598614 4.966687 4.040044 9.319179 2.725467 3.990796 2.779932 2.158058 1.084074 3.396373 2.144533 3.867494 3.396169 8.540773 7.125833 7.366326 6.188050 7.560453 7.447559 8.597375 9.181087 10.464645 9.807499 9.868437 10.307101 8.579335 5.943568 4.558925 10.002031 4.478732 2.336917 0.000000 9.129682 6.278200 6.825515 6.741959 7.542998 8.929643 8.375197 6.880060 8.532835 8.835169 10.446746 4.975152 7.316135 4.040087 4.955383 7.172097 2.724499 2.776214 3.993625 2.157692 3.396077 1.083974 3.867337 2.144659 3.396226 8.688418 6.614977 8.746266 7.531997 9.271191 7.855472 9.515306 9.295356 10.944288 10.976647 10.724116 10.032929 7.708300 4.519826 5.945992 7.462372 2.328514 4.482244 4.298950 0.000000 11.899404 8.577208 10.181807 10.539586 11.427163 10.675367 10.746894 9.599616 9.655206 10.616780 12.073422 7.275412 10.751502 7.029011 6.403919 11.261404 4.660329 5.813910 5.058150 3.411856 2.147287 3.867963 1.084458 3.394874 2.154184 10.955178 9.356541 9.823931 8.615897 9.952479 9.686939 10.862797 11.438515 12.871926 12.211208 12.324339 12.678720 10.790863 7.912579 6.942514 11.816635 5.946494 4.552660 2.460812 4.951786 0.000000 11.548645 8.622049 9.285194 9.163144 9.945753 11.193175 10.757902 9.286019 10.670851 11.018677 12.719372 7.273173 9.760612 6.405732 7.020242 9.562741 4.660170 5.055040 5.817581 3.411957 3.868031 2.147356 3.394799 1.084462 2.154127 11.071393 8.968815 10.896236 9.622612 11.301936 9.994890 11.593332 11.521831 13.260083 13.163302 13.017827 12.454704 10.118225 6.903481 7.926929 9.762515 4.546084 5.951580 4.951948 2.461326 4.295126 0.000000 12.767117 9.579621 10.730811 10.824527 11.668492 11.953029 11.784285 10.442103 11.158096 11.798909 13.440185 8.202587 11.256103 7.605718 7.600396 11.381059 5.388458 6.229815 6.233494 3.903771 3.402421 3.402320 2.156285 2.156260 1.084125 12.054052 10.135357 11.364839 10.086105 11.607201 10.788481 12.191183 12.469042 14.119483 13.716273 13.727605 13.627486 11.458118 8.309514 8.338538 11.733297 5.985801 5.992017 4.290739 4.290811 2.486248 2.486018 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4065139 0.1021009 0.0875054 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= 1.01D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.83D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.02929951830 -1091.02929952 1 1.086284386561e+03 -6.780623924578e+03 2.482359780173e+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. 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. 14942 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= 3.56D+02 1.25D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 4.17D+01 1.45D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.03D-01 7.42D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.60D-03 3.39D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 4.13D-06 1.70D-04. 128 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 7.67D-09 7.47D-06. 47 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.09D-11 2.38D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.28D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 898 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 387.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 466.380 -11.805 373.811 19.640 43.147 323.099 459.907 -11.708 390.214 22.146 50.259 345.238 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT161283.700S Sun Jul 4 03:47:31 2021 -2.72237894e-01 -2.15462996e+00 -4.16121184e-01 4.66380164e+02 -1.18047519e+01 3.73810705e+02 1.96396540e+01 4.31469344e+01 3.23098599e+02 -8.6565 -0.0007 -0.0004 0.0006 3.2717 5.6136 10.9995 22.5231 27.1556 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 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AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-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 AuxInfo=1/0/N:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF31/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 CONF31 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 2120.9921865858 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 -0.0522396589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.567049 0.000000 2.658756 2.343849 0.000000 3.246369 3.478958 1.360698 0.000000 4.077070 4.178239 2.189349 2.261917 0.000000 2.474920 3.094273 3.886421 4.771442 5.832438 0.000000 1.432975 2.374002 2.485342 3.495441 4.295185 1.559867 0.000000 2.363015 1.410435 1.465649 2.474137 3.614216 2.615274 1.541792 0.000000 3.829170 2.907517 4.546578 5.589197 6.514090 1.539579 2.561849 3.147909 0.000000 2.986963 3.816900 4.339118 4.847227 6.406863 1.537648 2.556489 3.100656 2.513273 0.000000 2.896394 4.427654 4.968548 5.848403 6.638065 1.542590 2.497808 3.918906 2.494101 2.510981 0.000000 4.762298 1.381557 3.097412 3.907421 4.771263 4.172757 3.656327 2.420265 3.750261 4.574578 5.613633 0.000000 3.277162 2.972103 1.343599 2.212503 1.326477 4.684208 3.161243 2.525160 5.247777 5.420381 5.540924 3.770754 0.000000 5.190092 2.460347 3.246718 3.558879 4.807446 4.931194 4.362544 2.896538 4.760722 4.955015 6.439176 1.394136 4.108093 0.000000 5.892396 2.343153 4.361285 5.255583 5.838875 4.930350 4.635948 3.648914 4.088873 5.467784 6.275861 1.396250 4.805665 2.418060 0.000000 3.987490 4.334884 2.090950 1.320535 1.363678 5.801148 4.373204 3.504739 6.613398 6.043362 6.730560 4.767211 2.101363 4.461471 6.009381 0.000000 7.461205 4.192036 5.536706 5.923293 6.820018 6.730261 6.423925 5.108886 6.065114 6.808813 8.216632 2.814133 6.135915 2.442973 2.434351 6.650112 0.000000 6.576010 3.705613 4.577256 4.742979 5.906035 6.167553 5.725771 4.285574 5.813224 6.089524 7.693709 2.405556 5.334471 1.394734 2.775559 5.530218 1.400589 0.000000 7.136897 3.629491 5.417536 6.109473 6.763205 6.165967 5.933331 4.821483 5.281377 6.510759 7.556715 2.410632 5.881768 2.788856 1.388052 6.829570 1.405490 2.400588 0.000000 8.913332 5.676310 6.938398 7.204752 8.088071 8.147799 7.897080 6.569414 7.426843 8.133224 9.637774 4.298818 7.509353 3.803588 3.796431 7.869827 1.484687 2.513883 2.518052 0.000000 9.816767 6.493901 8.036523 8.411033 9.302057 8.747575 8.695143 7.494077 7.832771 8.740459 10.187597 5.164184 8.616446 4.898732 4.388583 9.138534 2.514241 3.714976 3.031048 1.404591 0.000000 9.577954 6.527148 7.402006 7.451049 8.293176 9.102303 8.702139 7.268324 8.539346 9.013095 10.618416 5.162357 7.927849 4.392100 4.889741 7.979021 2.514002 3.027307 3.718770 1.404631 2.409811 0.000000 11.167457 7.870311 9.328446 9.620681 10.501864 10.116494 10.071362 8.842762 9.199160 10.049903 11.559916 6.527161 9.892031 6.164270 5.766091 10.303150 3.796446 4.890257 4.393936 2.434423 1.393581 2.783544 0.000000 10.957755 7.897723 8.787671 8.793549 9.620032 10.424200 10.077109 8.652004 9.807332 10.286997 11.940823 6.525658 9.298694 5.769535 6.156307 9.290224 3.796250 4.390301 4.894006 2.434436 2.783608 1.393501 2.409458 0.000000 11.693571 8.495580 9.668739 9.797452 10.651402 10.889295 10.703564 9.364038 10.108828 10.764166 12.377897 7.118463 10.203780 6.537840 6.532165 10.377875 4.304333 5.170195 5.173901 2.819646 2.419189 2.419138 1.395423 1.395479 0.000000 2.075408 2.480255 2.800421 4.014826 4.238320 2.174156 1.096872 2.136865 2.756737 3.492625 2.720711 3.861339 3.012610 4.793988 4.630964 4.649929 6.669175 6.127392 5.999016 8.152390 8.914978 8.995212 10.302136 10.371602 10.970359 0.000000 2.734611 2.084898 2.053446 2.497938 4.214813 2.802157 2.182201 1.089257 3.403409 2.704173 4.216149 2.611492 3.339635 2.655067 3.918374 3.753290 4.957223 3.975675 4.904378 6.349217 7.281000 7.000373 8.591328 8.354259 9.073941 3.049708 0.000000 4.092445 2.911728 4.649846 5.852051 6.396735 2.189956 2.759629 3.411026 1.093927 3.477742 2.793428 3.862672 5.081582 5.071050 4.001906 6.719850 6.240023 6.121393 5.275856 7.615752 8.005104 8.749022 9.380785 10.022933 10.312155 2.503072 3.954820 0.000000 4.227219 2.438877 4.360376 5.329416 6.411145 2.196577 2.909583 2.928343 1.090380 2.733289 3.465146 2.931600 5.174599 3.886727 3.224444 6.414545 5.037928 4.827233 4.317603 6.373449 6.777383 7.497954 8.140331 8.748854 9.038928 3.229065 3.015562 1.768818 0.000000 4.619607 3.963339 5.594819 6.575901 7.582518 2.161150 3.497959 4.177059 1.094035 2.782965 2.655379 4.671810 6.325651 5.627105 4.865625 7.640922 6.737271 6.572166 5.938744 8.013055 8.268534 9.189127 9.594862 10.398094 10.587104 3.713723 4.293692 1.769805 1.766199 0.000000 3.450461 3.448847 4.102261 4.501584 6.258610 2.193336 2.877918 2.842175 2.751190 1.093536 3.479961 3.911724 5.308969 4.099202 4.844897 5.780421 5.902232 5.139922 5.749318 7.177228 7.809245 8.021604 9.092134 9.274178 9.763083 3.852168 2.159330 3.748571 2.518116 3.135567 0.000000 3.946923 4.671984 5.416825 5.931003 7.489509 2.165973 3.501078 4.128895 2.762047 1.093733 2.706082 5.344142 6.474432 5.761266 6.069553 7.135565 7.389348 6.782904 7.045346 8.643702 9.108087 9.597704 10.385867 10.816773 11.182262 4.315809 3.725161 3.784756 3.065639 2.583033 1.763087 0.000000 2.638572 4.396502 4.338305 4.619025 6.248745 2.187665 2.773862 3.375976 3.478398 1.092638 2.795385 5.211067 5.424216 5.427402 6.256983 5.765343 7.485815 6.612185 7.303219 8.811462 9.522371 9.576292 10.815924 10.862491 11.437022 3.784824 2.923396 4.337968 3.749343 3.786309 1.772727 1.768670 0.000000 2.615843 5.022176 5.079231 5.775893 6.602780 2.200964 2.794086 4.235460 3.468620 2.743528 1.093514 6.232113 5.656296 6.907261 7.051611 6.601474 8.874405 8.209974 8.328699 10.304855 10.942691 11.198481 12.309433 12.536803 13.054852 3.152629 4.450427 3.819518 4.341148 3.659119 3.783996 3.001569 2.582130 0.000000 3.920697 5.138011 5.927768 6.782922 7.687116 2.171648 3.460445 4.759609 2.684433 2.771745 1.093216 6.204154 6.564934 7.038765 6.735367 7.735437 8.641101 8.206306 7.948214 10.006813 10.430780 11.060185 11.778624 12.338840 12.674428 3.703367 4.928551 3.093742 3.671998 2.378832 3.752536 2.514498 3.188640 1.761467 0.000000 3.201099 4.506220 5.102823 6.133153 6.551248 2.189523 2.708874 4.181804 2.772959 3.475824 1.094964 5.778991 5.418970 6.757747 6.320352 6.863285 8.451175 8.024076 7.659573 9.892916 10.433081 10.894940 11.819467 12.228792 12.658432 2.472051 4.720303 2.625722 3.806053 3.030451 4.342568 3.734638 3.786611 1.775347 1.769912 0.000000 0.963820 4.253311 3.476283 4.107440 4.619973 2.724863 1.961805 3.198653 4.094565 3.414276 2.600544 5.532406 3.847340 6.077290 6.564336 4.690501 8.286509 7.466111 7.861828 9.752948 10.611972 10.461339 11.977845 11.844277 12.549680 2.252714 3.650201 4.240867 4.696578 4.773096 4.090474 4.215776 3.035585 2.130050 3.645464 2.744780 0.000000 3.562308 2.919450 2.132493 3.239314 2.152805 4.642882 3.188011 2.845084 5.011511 5.642242 5.370113 3.850664 1.078081 4.508643 4.640637 3.158393 6.294096 5.705612 5.806377 7.686248 8.690326 8.225024 9.990379 9.588850 10.400847 2.676432 3.844194 4.628778 5.036368 6.081086 5.627801 6.628924 5.779400 5.616059 6.376446 5.051939 3.953704 0.000000 4.698222 2.760162 2.749120 2.713651 4.316210 4.844048 4.145979 2.639672 5.008788 4.696459 6.320502 2.167241 3.786082 1.081052 3.408504 3.713341 3.409810 2.139939 3.869617 4.653354 5.811616 5.036963 7.014975 6.387480 7.268407 4.732544 2.182271 5.419255 4.257340 5.894885 3.854953 5.591544 4.962159 6.623827 6.988295 6.723549 5.637853 4.416385 0.000000 5.949373 2.525932 4.722919 5.800348 6.146379 4.797940 4.596760 3.925782 3.764565 5.582885 5.974776 2.143404 5.002232 3.392927 1.083427 6.501261 3.419472 3.858892 2.155918 4.672446 5.068888 5.824146 6.421227 7.033056 7.295691 4.382389 4.388068 3.428658 3.082389 4.493048 5.140278 6.111637 6.435052 6.843599 6.391145 5.868926 6.491154 4.611245 4.298594 0.000000 4.823477 5.352480 3.131474 2.099242 2.154782 6.740223 5.355394 4.493151 7.612632 6.842755 7.644190 5.668766 3.142684 5.176540 6.914911 1.078718 7.294145 6.106761 7.624099 8.407393 9.729519 8.353997 10.820757 9.602880 10.770847 5.686155 4.594568 7.768673 7.389443 8.618619 6.548688 7.923142 6.461616 7.424991 8.640660 7.824074 5.497438 4.171003 4.343226 7.476666 0.000000 7.106415 4.586487 5.074532 4.952229 6.266323 6.880819 6.416470 4.936422 6.667656 6.618161 8.415516 3.378948 5.884214 2.134242 3.859056 5.698625 2.155230 1.083697 3.389693 2.728179 3.997137 2.778030 4.962538 4.044918 4.989001 6.916111 4.471491 7.062160 5.689731 7.401801 5.613960 7.312567 7.027244 8.840805 8.932983 8.822938 8.036518 6.398945 2.434697 4.942316 6.101507 0.000000 8.019264 4.476568 6.381471 7.141616 7.649684 6.888518 6.749298 5.755106 5.834958 7.314396 8.200295 3.385693 6.743820 3.872359 2.133774 7.815161 2.160597 3.389475 1.083737 2.734476 2.785523 4.002313 4.051868 4.968116 4.995235 6.712433 5.900469 5.721109 4.916757 6.388615 6.601829 7.760990 8.172357 9.046427 8.518249 8.229970 8.688338 6.548311 4.953165 2.468554 8.622737 4.296907 0.000000 9.566313 6.217393 8.003392 8.517778 9.415985 8.265304 8.358648 7.295713 7.217372 8.317775 9.644515 4.979072 8.598614 4.966687 4.040044 9.319179 2.725467 3.990796 2.779932 2.158058 1.084074 3.396373 2.144533 3.867494 3.396169 8.540773 7.125833 7.366326 6.188050 7.560453 7.447559 8.597375 9.181087 10.464645 9.807499 9.868437 10.307101 8.579335 5.943568 4.558925 10.002031 4.478732 2.336917 0.000000 9.129682 6.278200 6.825515 6.741959 7.542998 8.929643 8.375197 6.880060 8.532835 8.835169 10.446746 4.975152 7.316135 4.040087 4.955383 7.172097 2.724499 2.776214 3.993625 2.157692 3.396077 1.083974 3.867337 2.144659 3.396226 8.688418 6.614977 8.746266 7.531997 9.271191 7.855472 9.515306 9.295356 10.944288 10.976647 10.724116 10.032929 7.708300 4.519826 5.945992 7.462372 2.328514 4.482244 4.298950 0.000000 11.899404 8.577208 10.181807 10.539586 11.427163 10.675367 10.746894 9.599616 9.655206 10.616780 12.073422 7.275412 10.751502 7.029011 6.403919 11.261404 4.660329 5.813910 5.058150 3.411856 2.147287 3.867963 1.084458 3.394874 2.154184 10.955178 9.356541 9.823931 8.615897 9.952479 9.686939 10.862797 11.438515 12.871926 12.211208 12.324339 12.678720 10.790863 7.912579 6.942514 11.816635 5.946494 4.552660 2.460812 4.951786 0.000000 11.548645 8.622049 9.285194 9.163144 9.945753 11.193175 10.757902 9.286019 10.670851 11.018677 12.719372 7.273173 9.760612 6.405732 7.020242 9.562741 4.660170 5.055040 5.817581 3.411957 3.868031 2.147356 3.394799 1.084462 2.154127 11.071393 8.968815 10.896236 9.622612 11.301936 9.994890 11.593332 11.521831 13.260083 13.163302 13.017827 12.454704 10.118225 6.903481 7.926929 9.762515 4.546084 5.951580 4.951948 2.461326 4.295126 0.000000 12.767117 9.579621 10.730811 10.824527 11.668492 11.953029 11.784285 10.442103 11.158096 11.798909 13.440185 8.202587 11.256103 7.605718 7.600396 11.381059 5.388458 6.229815 6.233494 3.903771 3.402421 3.402320 2.156285 2.156260 1.084125 12.054052 10.135357 11.364839 10.086105 11.607201 10.788481 12.191183 12.469042 14.119483 13.716273 13.727605 13.627486 11.458118 8.309514 8.338538 11.733297 5.985801 5.992017 4.290739 4.290811 2.486248 2.486018 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4065139 0.1021009 0.0875054 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= 1.01D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.83D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.02929951823 -1091.02929952 1 1.086284387352e+03 -6.780623924886e+03 2.482359779690e+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. PT1177.500S Sun Jul 4 03:48:50 2021 GINC-CIBELES2-305 PAULAPLA 04-Jul-2021 0 Wavefunction bitertanol_RR CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0292995 RMSD=3.694e-09 Dipole=-0.4124053,-2.1290541,0.4321455 Quadrupole=13.561339,-3.3725589,-10.1887801,12.853034,1.2254896,6.7919083 PG=C01 [X(C20H23N3O2)] 0 -4.5814404876 0.6609775364 0.1783019983 0 -1.3284194806 -0.5382827028 -0.660429526 0 -2.2870102207 1.5969299488 -0.7853181542 0 -2.1654283283 2.8019671723 -0.1651557046 0 -2.5236223479 3.0765161802 -2.3815919408 0 -3.7753548572 -1.5516924686 0.939580441 0 -3.6223977448 -0.3739774579 -0.0717439162 0 -2.252118015 0.3322519586 -0.0453861795 0 -2.7931404934 -2.6951616104 0.6264738152 0 -3.5643574224 -1.0748413665 2.3861119046 0 -5.2095714441 -2.0995708141 0.7897962521 0 0.0203481345 -0.4296664432 -0.381629975 0 -2.506787054 1.7808175572 -2.0980029157 0 0.6065995935 0.6232529287 0.319287281 0 0.8102835236 -1.4723428159 -0.8698320996 0 -2.313085588 3.6531572183 -1.1638980688 0 2.8000738749 -0.4198091258 0.0569745634 0 1.9848326132 0.6147945577 0.5330285625 0 2.1810731281 -1.4638031002 -0.6517683655 0 4.2662791502 -0.4126960856 0.2903966557 0 4.9630614137 -1.6058135579 0.5430651043 0 4.9952839584 0.7876748129 0.2649180553 0 6.3394559632 -1.598761929 0.761141152 0 6.3711900318 0.7946735583 0.4855520202 0 7.0507604747 -0.3985458036 0.7340960094 0 -3.7611591755 -0.7648775506 -1.0871600478 0 -1.9662072058 0.5879047527 0.9741122148 0 -2.8599642262 -3.0030841945 -0.4210925778 0 -1.7592971059 -2.4172633745 0.8335242297 0 -3.0400962686 -3.5602229173 1.24904486 0 -2.5325471208 -0.7592347544 2.5638230584 0 -3.7803097431 -1.8936001774 3.0783917695 0 -4.2265470407 -0.2413151706 2.6322744295 0 -5.9634432086 -1.3654484749 1.0873115342 0 -5.3391927956 -2.9766960598 1.429304849 0 -5.4098167072 -2.4022051017 -0.2432863804 0 -5.4505261983 0.3376811558 -0.0846016594 0 -2.6385323184 0.9662938873 -2.7918712136 0 0.0208415285 1.4477720891 0.7010316254 0 0.338460516 -2.2772572818 -1.4205684724 0 -2.2637584639 4.7200633069 -1.0125383568 0 2.4234052325 1.4310751124 1.0949356875 0 2.7793291739 -2.2740272173 -1.051908793 0 4.4225536869 -2.5444765479 0.5875577171 0 4.4856704991 1.7206690951 0.0532193542 0 6.8549020636 -2.5318231429 0.9605413406 0 6.9140231922 1.7329859828 0.4545636988 0 8.121332602 -0.3930180113 0.9048914715 Gaussian 16 4-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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF31/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 CONF31 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 2120.9921865858 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 -0.0522396589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.567049 0.000000 2.658756 2.343849 0.000000 3.246369 3.478958 1.360698 0.000000 4.077070 4.178239 2.189349 2.261917 0.000000 2.474920 3.094273 3.886421 4.771442 5.832438 0.000000 1.432975 2.374002 2.485342 3.495441 4.295185 1.559867 0.000000 2.363015 1.410435 1.465649 2.474137 3.614216 2.615274 1.541792 0.000000 3.829170 2.907517 4.546578 5.589197 6.514090 1.539579 2.561849 3.147909 0.000000 2.986963 3.816900 4.339118 4.847227 6.406863 1.537648 2.556489 3.100656 2.513273 0.000000 2.896394 4.427654 4.968548 5.848403 6.638065 1.542590 2.497808 3.918906 2.494101 2.510981 0.000000 4.762298 1.381557 3.097412 3.907421 4.771263 4.172757 3.656327 2.420265 3.750261 4.574578 5.613633 0.000000 3.277162 2.972103 1.343599 2.212503 1.326477 4.684208 3.161243 2.525160 5.247777 5.420381 5.540924 3.770754 0.000000 5.190092 2.460347 3.246718 3.558879 4.807446 4.931194 4.362544 2.896538 4.760722 4.955015 6.439176 1.394136 4.108093 0.000000 5.892396 2.343153 4.361285 5.255583 5.838875 4.930350 4.635948 3.648914 4.088873 5.467784 6.275861 1.396250 4.805665 2.418060 0.000000 3.987490 4.334884 2.090950 1.320535 1.363678 5.801148 4.373204 3.504739 6.613398 6.043362 6.730560 4.767211 2.101363 4.461471 6.009381 0.000000 7.461205 4.192036 5.536706 5.923293 6.820018 6.730261 6.423925 5.108886 6.065114 6.808813 8.216632 2.814133 6.135915 2.442973 2.434351 6.650112 0.000000 6.576010 3.705613 4.577256 4.742979 5.906035 6.167553 5.725771 4.285574 5.813224 6.089524 7.693709 2.405556 5.334471 1.394734 2.775559 5.530218 1.400589 0.000000 7.136897 3.629491 5.417536 6.109473 6.763205 6.165967 5.933331 4.821483 5.281377 6.510759 7.556715 2.410632 5.881768 2.788856 1.388052 6.829570 1.405490 2.400588 0.000000 8.913332 5.676310 6.938398 7.204752 8.088071 8.147799 7.897080 6.569414 7.426843 8.133224 9.637774 4.298818 7.509353 3.803588 3.796431 7.869827 1.484687 2.513883 2.518052 0.000000 9.816767 6.493901 8.036523 8.411033 9.302057 8.747575 8.695143 7.494077 7.832771 8.740459 10.187597 5.164184 8.616446 4.898732 4.388583 9.138534 2.514241 3.714976 3.031048 1.404591 0.000000 9.577954 6.527148 7.402006 7.451049 8.293176 9.102303 8.702139 7.268324 8.539346 9.013095 10.618416 5.162357 7.927849 4.392100 4.889741 7.979021 2.514002 3.027307 3.718770 1.404631 2.409811 0.000000 11.167457 7.870311 9.328446 9.620681 10.501864 10.116494 10.071362 8.842762 9.199160 10.049903 11.559916 6.527161 9.892031 6.164270 5.766091 10.303150 3.796446 4.890257 4.393936 2.434423 1.393581 2.783544 0.000000 10.957755 7.897723 8.787671 8.793549 9.620032 10.424200 10.077109 8.652004 9.807332 10.286997 11.940823 6.525658 9.298694 5.769535 6.156307 9.290224 3.796250 4.390301 4.894006 2.434436 2.783608 1.393501 2.409458 0.000000 11.693571 8.495580 9.668739 9.797452 10.651402 10.889295 10.703564 9.364038 10.108828 10.764166 12.377897 7.118463 10.203780 6.537840 6.532165 10.377875 4.304333 5.170195 5.173901 2.819646 2.419189 2.419138 1.395423 1.395479 0.000000 2.075408 2.480255 2.800421 4.014826 4.238320 2.174156 1.096872 2.136865 2.756737 3.492625 2.720711 3.861339 3.012610 4.793988 4.630964 4.649929 6.669175 6.127392 5.999016 8.152390 8.914978 8.995212 10.302136 10.371602 10.970359 0.000000 2.734611 2.084898 2.053446 2.497938 4.214813 2.802157 2.182201 1.089257 3.403409 2.704173 4.216149 2.611492 3.339635 2.655067 3.918374 3.753290 4.957223 3.975675 4.904378 6.349217 7.281000 7.000373 8.591328 8.354259 9.073941 3.049708 0.000000 4.092445 2.911728 4.649846 5.852051 6.396735 2.189956 2.759629 3.411026 1.093927 3.477742 2.793428 3.862672 5.081582 5.071050 4.001906 6.719850 6.240023 6.121393 5.275856 7.615752 8.005104 8.749022 9.380785 10.022933 10.312155 2.503072 3.954820 0.000000 4.227219 2.438877 4.360376 5.329416 6.411145 2.196577 2.909583 2.928343 1.090380 2.733289 3.465146 2.931600 5.174599 3.886727 3.224444 6.414545 5.037928 4.827233 4.317603 6.373449 6.777383 7.497954 8.140331 8.748854 9.038928 3.229065 3.015562 1.768818 0.000000 4.619607 3.963339 5.594819 6.575901 7.582518 2.161150 3.497959 4.177059 1.094035 2.782965 2.655379 4.671810 6.325651 5.627105 4.865625 7.640922 6.737271 6.572166 5.938744 8.013055 8.268534 9.189127 9.594862 10.398094 10.587104 3.713723 4.293692 1.769805 1.766199 0.000000 3.450461 3.448847 4.102261 4.501584 6.258610 2.193336 2.877918 2.842175 2.751190 1.093536 3.479961 3.911724 5.308969 4.099202 4.844897 5.780421 5.902232 5.139922 5.749318 7.177228 7.809245 8.021604 9.092134 9.274178 9.763083 3.852168 2.159330 3.748571 2.518116 3.135567 0.000000 3.946923 4.671984 5.416825 5.931003 7.489509 2.165973 3.501078 4.128895 2.762047 1.093733 2.706082 5.344142 6.474432 5.761266 6.069553 7.135565 7.389348 6.782904 7.045346 8.643702 9.108087 9.597704 10.385867 10.816773 11.182262 4.315809 3.725161 3.784756 3.065639 2.583033 1.763087 0.000000 2.638572 4.396502 4.338305 4.619025 6.248745 2.187665 2.773862 3.375976 3.478398 1.092638 2.795385 5.211067 5.424216 5.427402 6.256983 5.765343 7.485815 6.612185 7.303219 8.811462 9.522371 9.576292 10.815924 10.862491 11.437022 3.784824 2.923396 4.337968 3.749343 3.786309 1.772727 1.768670 0.000000 2.615843 5.022176 5.079231 5.775893 6.602780 2.200964 2.794086 4.235460 3.468620 2.743528 1.093514 6.232113 5.656296 6.907261 7.051611 6.601474 8.874405 8.209974 8.328699 10.304855 10.942691 11.198481 12.309433 12.536803 13.054852 3.152629 4.450427 3.819518 4.341148 3.659119 3.783996 3.001569 2.582130 0.000000 3.920697 5.138011 5.927768 6.782922 7.687116 2.171648 3.460445 4.759609 2.684433 2.771745 1.093216 6.204154 6.564934 7.038765 6.735367 7.735437 8.641101 8.206306 7.948214 10.006813 10.430780 11.060185 11.778624 12.338840 12.674428 3.703367 4.928551 3.093742 3.671998 2.378832 3.752536 2.514498 3.188640 1.761467 0.000000 3.201099 4.506220 5.102823 6.133153 6.551248 2.189523 2.708874 4.181804 2.772959 3.475824 1.094964 5.778991 5.418970 6.757747 6.320352 6.863285 8.451175 8.024076 7.659573 9.892916 10.433081 10.894940 11.819467 12.228792 12.658432 2.472051 4.720303 2.625722 3.806053 3.030451 4.342568 3.734638 3.786611 1.775347 1.769912 0.000000 0.963820 4.253311 3.476283 4.107440 4.619973 2.724863 1.961805 3.198653 4.094565 3.414276 2.600544 5.532406 3.847340 6.077290 6.564336 4.690501 8.286509 7.466111 7.861828 9.752948 10.611972 10.461339 11.977845 11.844277 12.549680 2.252714 3.650201 4.240867 4.696578 4.773096 4.090474 4.215776 3.035585 2.130050 3.645464 2.744780 0.000000 3.562308 2.919450 2.132493 3.239314 2.152805 4.642882 3.188011 2.845084 5.011511 5.642242 5.370113 3.850664 1.078081 4.508643 4.640637 3.158393 6.294096 5.705612 5.806377 7.686248 8.690326 8.225024 9.990379 9.588850 10.400847 2.676432 3.844194 4.628778 5.036368 6.081086 5.627801 6.628924 5.779400 5.616059 6.376446 5.051939 3.953704 0.000000 4.698222 2.760162 2.749120 2.713651 4.316210 4.844048 4.145979 2.639672 5.008788 4.696459 6.320502 2.167241 3.786082 1.081052 3.408504 3.713341 3.409810 2.139939 3.869617 4.653354 5.811616 5.036963 7.014975 6.387480 7.268407 4.732544 2.182271 5.419255 4.257340 5.894885 3.854953 5.591544 4.962159 6.623827 6.988295 6.723549 5.637853 4.416385 0.000000 5.949373 2.525932 4.722919 5.800348 6.146379 4.797940 4.596760 3.925782 3.764565 5.582885 5.974776 2.143404 5.002232 3.392927 1.083427 6.501261 3.419472 3.858892 2.155918 4.672446 5.068888 5.824146 6.421227 7.033056 7.295691 4.382389 4.388068 3.428658 3.082389 4.493048 5.140278 6.111637 6.435052 6.843599 6.391145 5.868926 6.491154 4.611245 4.298594 0.000000 4.823477 5.352480 3.131474 2.099242 2.154782 6.740223 5.355394 4.493151 7.612632 6.842755 7.644190 5.668766 3.142684 5.176540 6.914911 1.078718 7.294145 6.106761 7.624099 8.407393 9.729519 8.353997 10.820757 9.602880 10.770847 5.686155 4.594568 7.768673 7.389443 8.618619 6.548688 7.923142 6.461616 7.424991 8.640660 7.824074 5.497438 4.171003 4.343226 7.476666 0.000000 7.106415 4.586487 5.074532 4.952229 6.266323 6.880819 6.416470 4.936422 6.667656 6.618161 8.415516 3.378948 5.884214 2.134242 3.859056 5.698625 2.155230 1.083697 3.389693 2.728179 3.997137 2.778030 4.962538 4.044918 4.989001 6.916111 4.471491 7.062160 5.689731 7.401801 5.613960 7.312567 7.027244 8.840805 8.932983 8.822938 8.036518 6.398945 2.434697 4.942316 6.101507 0.000000 8.019264 4.476568 6.381471 7.141616 7.649684 6.888518 6.749298 5.755106 5.834958 7.314396 8.200295 3.385693 6.743820 3.872359 2.133774 7.815161 2.160597 3.389475 1.083737 2.734476 2.785523 4.002313 4.051868 4.968116 4.995235 6.712433 5.900469 5.721109 4.916757 6.388615 6.601829 7.760990 8.172357 9.046427 8.518249 8.229970 8.688338 6.548311 4.953165 2.468554 8.622737 4.296907 0.000000 9.566313 6.217393 8.003392 8.517778 9.415985 8.265304 8.358648 7.295713 7.217372 8.317775 9.644515 4.979072 8.598614 4.966687 4.040044 9.319179 2.725467 3.990796 2.779932 2.158058 1.084074 3.396373 2.144533 3.867494 3.396169 8.540773 7.125833 7.366326 6.188050 7.560453 7.447559 8.597375 9.181087 10.464645 9.807499 9.868437 10.307101 8.579335 5.943568 4.558925 10.002031 4.478732 2.336917 0.000000 9.129682 6.278200 6.825515 6.741959 7.542998 8.929643 8.375197 6.880060 8.532835 8.835169 10.446746 4.975152 7.316135 4.040087 4.955383 7.172097 2.724499 2.776214 3.993625 2.157692 3.396077 1.083974 3.867337 2.144659 3.396226 8.688418 6.614977 8.746266 7.531997 9.271191 7.855472 9.515306 9.295356 10.944288 10.976647 10.724116 10.032929 7.708300 4.519826 5.945992 7.462372 2.328514 4.482244 4.298950 0.000000 11.899404 8.577208 10.181807 10.539586 11.427163 10.675367 10.746894 9.599616 9.655206 10.616780 12.073422 7.275412 10.751502 7.029011 6.403919 11.261404 4.660329 5.813910 5.058150 3.411856 2.147287 3.867963 1.084458 3.394874 2.154184 10.955178 9.356541 9.823931 8.615897 9.952479 9.686939 10.862797 11.438515 12.871926 12.211208 12.324339 12.678720 10.790863 7.912579 6.942514 11.816635 5.946494 4.552660 2.460812 4.951786 0.000000 11.548645 8.622049 9.285194 9.163144 9.945753 11.193175 10.757902 9.286019 10.670851 11.018677 12.719372 7.273173 9.760612 6.405732 7.020242 9.562741 4.660170 5.055040 5.817581 3.411957 3.868031 2.147356 3.394799 1.084462 2.154127 11.071393 8.968815 10.896236 9.622612 11.301936 9.994890 11.593332 11.521831 13.260083 13.163302 13.017827 12.454704 10.118225 6.903481 7.926929 9.762515 4.546084 5.951580 4.951948 2.461326 4.295126 0.000000 12.767117 9.579621 10.730811 10.824527 11.668492 11.953029 11.784285 10.442103 11.158096 11.798909 13.440185 8.202587 11.256103 7.605718 7.600396 11.381059 5.388458 6.229815 6.233494 3.903771 3.402421 3.402320 2.156285 2.156260 1.084125 12.054052 10.135357 11.364839 10.086105 11.607201 10.788481 12.191183 12.469042 14.119483 13.716273 13.727605 13.627486 11.458118 8.309514 8.338538 11.733297 5.985801 5.992017 4.290739 4.290811 2.486248 2.486018 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4065139 0.1021009 0.0875054 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= 1.01D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.83D-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= 706 706 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.02929951824 -1091.02929952 1 1.086284387352e+03 -6.780623924886e+03 2.482359779690e+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 4.5832 270.52 0.7386 0.000 90 91 0.69851 -1090.86086921 2 Singlet-A 4.6883 264.45 0.0137 0.000 88 91 0.22459 89 91 0.14393 90 92 0.64152 3 Singlet-A 4.8510 255.59 0.0072 0.000 88 91 0.17876 89 91 -0.30820 90 93 0.56417 90 94 0.19466 4 Singlet-A 5.1011 243.06 0.0010 0.000 90 93 -0.23596 90 94 0.65582 5 Singlet-A 5.4656 226.84 0.0466 0.000 87 93 0.19324 89 91 0.53584 90 92 -0.13827 90 93 0.27979 90 95 -0.17248 90 96 0.10882 6 Singlet-A 5.5748 222.40 0.0095 0.000 88 91 0.31762 89 91 0.13571 90 92 -0.14382 90 95 0.50769 90 96 -0.27644 7 Singlet-A 5.6740 218.51 0.0913 0.000 87 92 0.22245 88 91 0.50148 90 92 -0.16138 90 93 -0.16877 90 94 -0.11393 90 95 -0.29080 90 96 0.14609 8 Singlet-A 5.7066 217.27 0.0067 0.000 87 91 0.51119 90 96 -0.17946 90 97 -0.40491 9 Singlet-A 5.8141 213.25 0.0240 0.000 88 92 -0.11910 89 92 0.65328 89 93 0.10020 90 96 0.11561 90 97 0.13726 10 Singlet-A 5.8836 210.73 0.0048 0.000 87 91 0.23701 88 92 -0.15269 89 92 -0.11866 89 93 -0.18330 90 95 0.26225 90 96 0.50695 90 98 -0.14776 PT63492.100S Sun Jul 4 04:55:08 2021 GINC-CIBELES2-305 PAULAPLA 04-Jul-2021 0 Electronic spectrum bitertanol_RR CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0292995 RMSD=2.861e-09 PG=C01 [X(C20H23N3O2)] 0 -4.5814404876 0.6609775364 0.1783019983 0 -1.3284194806 -0.5382827028 -0.660429526 0 -2.2870102207 1.5969299488 -0.7853181542 0 -2.1654283283 2.8019671723 -0.1651557046 0 -2.5236223479 3.0765161802 -2.3815919408 0 -3.7753548572 -1.5516924686 0.939580441 0 -3.6223977448 -0.3739774579 -0.0717439162 0 -2.252118015 0.3322519586 -0.0453861795 0 -2.7931404934 -2.6951616104 0.6264738152 0 -3.5643574224 -1.0748413665 2.3861119046 0 -5.2095714441 -2.0995708141 0.7897962521 0 0.0203481345 -0.4296664432 -0.381629975 0 -2.506787054 1.7808175572 -2.0980029157 0 0.6065995935 0.6232529287 0.319287281 0 0.8102835236 -1.4723428159 -0.8698320996 0 -2.313085588 3.6531572183 -1.1638980688 0 2.8000738749 -0.4198091258 0.0569745634 0 1.9848326132 0.6147945577 0.5330285625 0 2.1810731281 -1.4638031002 -0.6517683655 0 4.2662791502 -0.4126960856 0.2903966557 0 4.9630614137 -1.6058135579 0.5430651043 0 4.9952839584 0.7876748129 0.2649180553 0 6.3394559632 -1.598761929 0.761141152 0 6.3711900318 0.7946735583 0.4855520202 0 7.0507604747 -0.3985458036 0.7340960094 0 -3.7611591755 -0.7648775506 -1.0871600478 0 -1.9662072058 0.5879047527 0.9741122148 0 -2.8599642262 -3.0030841945 -0.4210925778 0 -1.7592971059 -2.4172633745 0.8335242297 0 -3.0400962686 -3.5602229173 1.24904486 0 -2.5325471208 -0.7592347544 2.5638230584 0 -3.7803097431 -1.8936001774 3.0783917695 0 -4.2265470407 -0.2413151706 2.6322744295 0 -5.9634432086 -1.3654484749 1.0873115342 0 -5.3391927956 -2.9766960598 1.429304849 0 -5.4098167072 -2.4022051017 -0.2432863804 0 -5.4505261983 0.3376811558 -0.0846016594 0 -2.6385323184 0.9662938873 -2.7918712136 0 0.0208415285 1.4477720891 0.7010316254 0 0.338460516 -2.2772572818 -1.4205684724 0 -2.2637584639 4.7200633069 -1.0125383568 0 2.4234052325 1.4310751124 1.0949356875 0 2.7793291739 -2.2740272173 -1.051908793 0 4.4225536869 -2.5444765479 0.5875577171 0 4.4856704991 1.7206690951 0.0532193542 0 6.8549020636 -2.5318231429 0.9605413406 0 6.9140231922 1.7329859828 0.4545636988 0 8.121332602 -0.3930180113 0.9048914715 Gaussian 16 4-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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF31/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 CONF31 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 2120.9921865858 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 -0.0522396589 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.567049 0.000000 2.658756 2.343849 0.000000 3.246369 3.478958 1.360698 0.000000 4.077070 4.178239 2.189349 2.261917 0.000000 2.474920 3.094273 3.886421 4.771442 5.832438 0.000000 1.432975 2.374002 2.485342 3.495441 4.295185 1.559867 0.000000 2.363015 1.410435 1.465649 2.474137 3.614216 2.615274 1.541792 0.000000 3.829170 2.907517 4.546578 5.589197 6.514090 1.539579 2.561849 3.147909 0.000000 2.986963 3.816900 4.339118 4.847227 6.406863 1.537648 2.556489 3.100656 2.513273 0.000000 2.896394 4.427654 4.968548 5.848403 6.638065 1.542590 2.497808 3.918906 2.494101 2.510981 0.000000 4.762298 1.381557 3.097412 3.907421 4.771263 4.172757 3.656327 2.420265 3.750261 4.574578 5.613633 0.000000 3.277162 2.972103 1.343599 2.212503 1.326477 4.684208 3.161243 2.525160 5.247777 5.420381 5.540924 3.770754 0.000000 5.190092 2.460347 3.246718 3.558879 4.807446 4.931194 4.362544 2.896538 4.760722 4.955015 6.439176 1.394136 4.108093 0.000000 5.892396 2.343153 4.361285 5.255583 5.838875 4.930350 4.635948 3.648914 4.088873 5.467784 6.275861 1.396250 4.805665 2.418060 0.000000 3.987490 4.334884 2.090950 1.320535 1.363678 5.801148 4.373204 3.504739 6.613398 6.043362 6.730560 4.767211 2.101363 4.461471 6.009381 0.000000 7.461205 4.192036 5.536706 5.923293 6.820018 6.730261 6.423925 5.108886 6.065114 6.808813 8.216632 2.814133 6.135915 2.442973 2.434351 6.650112 0.000000 6.576010 3.705613 4.577256 4.742979 5.906035 6.167553 5.725771 4.285574 5.813224 6.089524 7.693709 2.405556 5.334471 1.394734 2.775559 5.530218 1.400589 0.000000 7.136897 3.629491 5.417536 6.109473 6.763205 6.165967 5.933331 4.821483 5.281377 6.510759 7.556715 2.410632 5.881768 2.788856 1.388052 6.829570 1.405490 2.400588 0.000000 8.913332 5.676310 6.938398 7.204752 8.088071 8.147799 7.897080 6.569414 7.426843 8.133224 9.637774 4.298818 7.509353 3.803588 3.796431 7.869827 1.484687 2.513883 2.518052 0.000000 9.816767 6.493901 8.036523 8.411033 9.302057 8.747575 8.695143 7.494077 7.832771 8.740459 10.187597 5.164184 8.616446 4.898732 4.388583 9.138534 2.514241 3.714976 3.031048 1.404591 0.000000 9.577954 6.527148 7.402006 7.451049 8.293176 9.102303 8.702139 7.268324 8.539346 9.013095 10.618416 5.162357 7.927849 4.392100 4.889741 7.979021 2.514002 3.027307 3.718770 1.404631 2.409811 0.000000 11.167457 7.870311 9.328446 9.620681 10.501864 10.116494 10.071362 8.842762 9.199160 10.049903 11.559916 6.527161 9.892031 6.164270 5.766091 10.303150 3.796446 4.890257 4.393936 2.434423 1.393581 2.783544 0.000000 10.957755 7.897723 8.787671 8.793549 9.620032 10.424200 10.077109 8.652004 9.807332 10.286997 11.940823 6.525658 9.298694 5.769535 6.156307 9.290224 3.796250 4.390301 4.894006 2.434436 2.783608 1.393501 2.409458 0.000000 11.693571 8.495580 9.668739 9.797452 10.651402 10.889295 10.703564 9.364038 10.108828 10.764166 12.377897 7.118463 10.203780 6.537840 6.532165 10.377875 4.304333 5.170195 5.173901 2.819646 2.419189 2.419138 1.395423 1.395479 0.000000 2.075408 2.480255 2.800421 4.014826 4.238320 2.174156 1.096872 2.136865 2.756737 3.492625 2.720711 3.861339 3.012610 4.793988 4.630964 4.649929 6.669175 6.127392 5.999016 8.152390 8.914978 8.995212 10.302136 10.371602 10.970359 0.000000 2.734611 2.084898 2.053446 2.497938 4.214813 2.802157 2.182201 1.089257 3.403409 2.704173 4.216149 2.611492 3.339635 2.655067 3.918374 3.753290 4.957223 3.975675 4.904378 6.349217 7.281000 7.000373 8.591328 8.354259 9.073941 3.049708 0.000000 4.092445 2.911728 4.649846 5.852051 6.396735 2.189956 2.759629 3.411026 1.093927 3.477742 2.793428 3.862672 5.081582 5.071050 4.001906 6.719850 6.240023 6.121393 5.275856 7.615752 8.005104 8.749022 9.380785 10.022933 10.312155 2.503072 3.954820 0.000000 4.227219 2.438877 4.360376 5.329416 6.411145 2.196577 2.909583 2.928343 1.090380 2.733289 3.465146 2.931600 5.174599 3.886727 3.224444 6.414545 5.037928 4.827233 4.317603 6.373449 6.777383 7.497954 8.140331 8.748854 9.038928 3.229065 3.015562 1.768818 0.000000 4.619607 3.963339 5.594819 6.575901 7.582518 2.161150 3.497959 4.177059 1.094035 2.782965 2.655379 4.671810 6.325651 5.627105 4.865625 7.640922 6.737271 6.572166 5.938744 8.013055 8.268534 9.189127 9.594862 10.398094 10.587104 3.713723 4.293692 1.769805 1.766199 0.000000 3.450461 3.448847 4.102261 4.501584 6.258610 2.193336 2.877918 2.842175 2.751190 1.093536 3.479961 3.911724 5.308969 4.099202 4.844897 5.780421 5.902232 5.139922 5.749318 7.177228 7.809245 8.021604 9.092134 9.274178 9.763083 3.852168 2.159330 3.748571 2.518116 3.135567 0.000000 3.946923 4.671984 5.416825 5.931003 7.489509 2.165973 3.501078 4.128895 2.762047 1.093733 2.706082 5.344142 6.474432 5.761266 6.069553 7.135565 7.389348 6.782904 7.045346 8.643702 9.108087 9.597704 10.385867 10.816773 11.182262 4.315809 3.725161 3.784756 3.065639 2.583033 1.763087 0.000000 2.638572 4.396502 4.338305 4.619025 6.248745 2.187665 2.773862 3.375976 3.478398 1.092638 2.795385 5.211067 5.424216 5.427402 6.256983 5.765343 7.485815 6.612185 7.303219 8.811462 9.522371 9.576292 10.815924 10.862491 11.437022 3.784824 2.923396 4.337968 3.749343 3.786309 1.772727 1.768670 0.000000 2.615843 5.022176 5.079231 5.775893 6.602780 2.200964 2.794086 4.235460 3.468620 2.743528 1.093514 6.232113 5.656296 6.907261 7.051611 6.601474 8.874405 8.209974 8.328699 10.304855 10.942691 11.198481 12.309433 12.536803 13.054852 3.152629 4.450427 3.819518 4.341148 3.659119 3.783996 3.001569 2.582130 0.000000 3.920697 5.138011 5.927768 6.782922 7.687116 2.171648 3.460445 4.759609 2.684433 2.771745 1.093216 6.204154 6.564934 7.038765 6.735367 7.735437 8.641101 8.206306 7.948214 10.006813 10.430780 11.060185 11.778624 12.338840 12.674428 3.703367 4.928551 3.093742 3.671998 2.378832 3.752536 2.514498 3.188640 1.761467 0.000000 3.201099 4.506220 5.102823 6.133153 6.551248 2.189523 2.708874 4.181804 2.772959 3.475824 1.094964 5.778991 5.418970 6.757747 6.320352 6.863285 8.451175 8.024076 7.659573 9.892916 10.433081 10.894940 11.819467 12.228792 12.658432 2.472051 4.720303 2.625722 3.806053 3.030451 4.342568 3.734638 3.786611 1.775347 1.769912 0.000000 0.963820 4.253311 3.476283 4.107440 4.619973 2.724863 1.961805 3.198653 4.094565 3.414276 2.600544 5.532406 3.847340 6.077290 6.564336 4.690501 8.286509 7.466111 7.861828 9.752948 10.611972 10.461339 11.977845 11.844277 12.549680 2.252714 3.650201 4.240867 4.696578 4.773096 4.090474 4.215776 3.035585 2.130050 3.645464 2.744780 0.000000 3.562308 2.919450 2.132493 3.239314 2.152805 4.642882 3.188011 2.845084 5.011511 5.642242 5.370113 3.850664 1.078081 4.508643 4.640637 3.158393 6.294096 5.705612 5.806377 7.686248 8.690326 8.225024 9.990379 9.588850 10.400847 2.676432 3.844194 4.628778 5.036368 6.081086 5.627801 6.628924 5.779400 5.616059 6.376446 5.051939 3.953704 0.000000 4.698222 2.760162 2.749120 2.713651 4.316210 4.844048 4.145979 2.639672 5.008788 4.696459 6.320502 2.167241 3.786082 1.081052 3.408504 3.713341 3.409810 2.139939 3.869617 4.653354 5.811616 5.036963 7.014975 6.387480 7.268407 4.732544 2.182271 5.419255 4.257340 5.894885 3.854953 5.591544 4.962159 6.623827 6.988295 6.723549 5.637853 4.416385 0.000000 5.949373 2.525932 4.722919 5.800348 6.146379 4.797940 4.596760 3.925782 3.764565 5.582885 5.974776 2.143404 5.002232 3.392927 1.083427 6.501261 3.419472 3.858892 2.155918 4.672446 5.068888 5.824146 6.421227 7.033056 7.295691 4.382389 4.388068 3.428658 3.082389 4.493048 5.140278 6.111637 6.435052 6.843599 6.391145 5.868926 6.491154 4.611245 4.298594 0.000000 4.823477 5.352480 3.131474 2.099242 2.154782 6.740223 5.355394 4.493151 7.612632 6.842755 7.644190 5.668766 3.142684 5.176540 6.914911 1.078718 7.294145 6.106761 7.624099 8.407393 9.729519 8.353997 10.820757 9.602880 10.770847 5.686155 4.594568 7.768673 7.389443 8.618619 6.548688 7.923142 6.461616 7.424991 8.640660 7.824074 5.497438 4.171003 4.343226 7.476666 0.000000 7.106415 4.586487 5.074532 4.952229 6.266323 6.880819 6.416470 4.936422 6.667656 6.618161 8.415516 3.378948 5.884214 2.134242 3.859056 5.698625 2.155230 1.083697 3.389693 2.728179 3.997137 2.778030 4.962538 4.044918 4.989001 6.916111 4.471491 7.062160 5.689731 7.401801 5.613960 7.312567 7.027244 8.840805 8.932983 8.822938 8.036518 6.398945 2.434697 4.942316 6.101507 0.000000 8.019264 4.476568 6.381471 7.141616 7.649684 6.888518 6.749298 5.755106 5.834958 7.314396 8.200295 3.385693 6.743820 3.872359 2.133774 7.815161 2.160597 3.389475 1.083737 2.734476 2.785523 4.002313 4.051868 4.968116 4.995235 6.712433 5.900469 5.721109 4.916757 6.388615 6.601829 7.760990 8.172357 9.046427 8.518249 8.229970 8.688338 6.548311 4.953165 2.468554 8.622737 4.296907 0.000000 9.566313 6.217393 8.003392 8.517778 9.415985 8.265304 8.358648 7.295713 7.217372 8.317775 9.644515 4.979072 8.598614 4.966687 4.040044 9.319179 2.725467 3.990796 2.779932 2.158058 1.084074 3.396373 2.144533 3.867494 3.396169 8.540773 7.125833 7.366326 6.188050 7.560453 7.447559 8.597375 9.181087 10.464645 9.807499 9.868437 10.307101 8.579335 5.943568 4.558925 10.002031 4.478732 2.336917 0.000000 9.129682 6.278200 6.825515 6.741959 7.542998 8.929643 8.375197 6.880060 8.532835 8.835169 10.446746 4.975152 7.316135 4.040087 4.955383 7.172097 2.724499 2.776214 3.993625 2.157692 3.396077 1.083974 3.867337 2.144659 3.396226 8.688418 6.614977 8.746266 7.531997 9.271191 7.855472 9.515306 9.295356 10.944288 10.976647 10.724116 10.032929 7.708300 4.519826 5.945992 7.462372 2.328514 4.482244 4.298950 0.000000 11.899404 8.577208 10.181807 10.539586 11.427163 10.675367 10.746894 9.599616 9.655206 10.616780 12.073422 7.275412 10.751502 7.029011 6.403919 11.261404 4.660329 5.813910 5.058150 3.411856 2.147287 3.867963 1.084458 3.394874 2.154184 10.955178 9.356541 9.823931 8.615897 9.952479 9.686939 10.862797 11.438515 12.871926 12.211208 12.324339 12.678720 10.790863 7.912579 6.942514 11.816635 5.946494 4.552660 2.460812 4.951786 0.000000 11.548645 8.622049 9.285194 9.163144 9.945753 11.193175 10.757902 9.286019 10.670851 11.018677 12.719372 7.273173 9.760612 6.405732 7.020242 9.562741 4.660170 5.055040 5.817581 3.411957 3.868031 2.147356 3.394799 1.084462 2.154127 11.071393 8.968815 10.896236 9.622612 11.301936 9.994890 11.593332 11.521831 13.260083 13.163302 13.017827 12.454704 10.118225 6.903481 7.926929 9.762515 4.546084 5.951580 4.951948 2.461326 4.295126 0.000000 12.767117 9.579621 10.730811 10.824527 11.668492 11.953029 11.784285 10.442103 11.158096 11.798909 13.440185 8.202587 11.256103 7.605718 7.600396 11.381059 5.388458 6.229815 6.233494 3.903771 3.402421 3.402320 2.156285 2.156260 1.084125 12.054052 10.135357 11.364839 10.086105 11.607201 10.788481 12.191183 12.469042 14.119483 13.716273 13.727605 13.627486 11.458118 8.309514 8.338538 11.733297 5.985801 5.992017 4.290739 4.290811 2.486248 2.486018 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:9,10,11,25,23,24,21,22,18,19,14,15,16,13,20,17,12,7,8,6,5,4,3,1,2/E:(1,2,3)(5,6)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2/rA:48OONN2N2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;;s1s6;s2s3s7;s6;s6;s6;s2;s3s5;s12;s12;s4s5;;s14s17;s15s17;s17;s20;s20;s21;s22;s23s24;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s1;s13;s14;s15;s16;s18;s19;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4065139 0.1021009 0.0875054 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= 1.07D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.87D-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 -1091.03588248214 -1091.10202036266 -0.066137880522 -1091.10208840957 -0.000068046907 -1091.10229116437 -0.000202754803 -1091.10230747197 -0.000016307593 -1091.10231209412 -0.000004622156 -1091.10231228238 -0.000000188262 -1091.10231231484 -0.000000032457 -1091.10231231632 -0.000000001477 -1091.10231231657 -0.000000000252 -1091.10231231648 0.000000000084 -1091.10231232 11 1.085939014605e+03 -6.780665117253e+03 2.482673332006e+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. PT48555.300S Sun Jul 4 05:45:49 2021 GINC-CIBELES2-305 PAULAPLA 04-Jul-2021 0 Single Point bitertanol_RR CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1023123 RMSD=6.068e-09 Dipole=-0.4409494,-2.1014035,0.412385 Quadrupole=13.1827642,-3.3828434,-9.7999208,12.6157597,1.1689196,6.7292756 PG=C01 [X(C20H23N3O2)] 0 -4.5814404876 0.6609775364 0.1783019983 0 -1.3284194806 -0.5382827028 -0.660429526 0 -2.2870102207 1.5969299488 -0.7853181542 0 -2.1654283283 2.8019671723 -0.1651557046 0 -2.5236223479 3.0765161802 -2.3815919408 0 -3.7753548572 -1.5516924686 0.939580441 0 -3.6223977448 -0.3739774579 -0.0717439162 0 -2.252118015 0.3322519586 -0.0453861795 0 -2.7931404934 -2.6951616104 0.6264738152 0 -3.5643574224 -1.0748413665 2.3861119046 0 -5.2095714441 -2.0995708141 0.7897962521 0 0.0203481345 -0.4296664432 -0.381629975 0 -2.506787054 1.7808175572 -2.0980029157 0 0.6065995935 0.6232529287 0.319287281 0 0.8102835236 -1.4723428159 -0.8698320996 0 -2.313085588 3.6531572183 -1.1638980688 0 2.8000738749 -0.4198091258 0.0569745634 0 1.9848326132 0.6147945577 0.5330285625 0 2.1810731281 -1.4638031002 -0.6517683655 0 4.2662791502 -0.4126960856 0.2903966557 0 4.9630614137 -1.6058135579 0.5430651043 0 4.9952839584 0.7876748129 0.2649180553 0 6.3394559632 -1.598761929 0.761141152 0 6.3711900318 0.7946735583 0.4855520202 0 7.0507604747 -0.3985458036 0.7340960094 0 -3.7611591755 -0.7648775506 -1.0871600478 0 -1.9662072058 0.5879047527 0.9741122148 0 -2.8599642262 -3.0030841945 -0.4210925778 0 -1.7592971059 -2.4172633745 0.8335242297 0 -3.0400962686 -3.5602229173 1.24904486 0 -2.5325471208 -0.7592347544 2.5638230584 0 -3.7803097431 -1.8936001774 3.0783917695 0 -4.2265470407 -0.2413151706 2.6322744295 0 -5.9634432086 -1.3654484749 1.0873115342 0 -5.3391927956 -2.9766960598 1.429304849 0 -5.4098167072 -2.4022051017 -0.2432863804 0 -5.4505261983 0.3376811558 -0.0846016594 0 -2.6385323184 0.9662938873 -2.7918712136 0 0.0208415285 1.4477720891 0.7010316254 0 0.338460516 -2.2772572818 -1.4205684724 0 -2.2637584639 4.7200633069 -1.0125383568 0 2.4234052325 1.4310751124 1.0949356875 0 2.7793291739 -2.2740272173 -1.051908793 0 4.4225536869 -2.5444765479 0.5875577171 0 4.4856704991 1.7206690951 0.0532193542 0 6.8549020636 -2.5318231429 0.9605413406 0 6.9140231922 1.7329859828 0.4545636988 0 8.121332602 -0.3930180113 0.9048914715