Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization bitertanol_RR CONF59 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-2499991/Gau-1662.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499991/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF59/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 CONF59 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 1.4067 0.9671 1.402 1.3625 1.3393 1.4467 1.336 1.3075 1.3092 1.3476 1.549 1.5298 1.5309 1.533 1.5379 1.0961 1.0927 1.0913 1.0927 1.0921 1.0916 1.0911 1.0899 1.0903 1.0913 1.0924 1.389 1.3922 1.0788 1.3885 1.0806 1.3813 1.0825 1.0783 1.3918 1.3969 1.4757 1.0826 1.0826 1.3961 1.3963 1.3872 1.083 1.387 1.083 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 48 108.9318 120.7239 121.515 109.5577 128.8543 102.5548 102.4113 110.0743 114.0815 106.7334 109.4554 108.3993 107.9023 113.0305 111.2492 105.8681 115.9019 105.851 103.8212 110.1022 105.9689 111.5704 113.3127 106.7098 109.2584 110.0124 111.9578 112.8636 107.2802 106.5513 107.8788 109.2061 112.4302 113.5989 106.6317 106.2297 108.3363 111.8954 110.2783 111.6613 107.4842 107.849 107.4715 125.0858 115.3149 119.5909 110.3805 123.4399 126.178 119.5428 122.3788 118.0567 120.1686 119.569 120.2619 115.0948 121.667 123.2373 117.7064 121.2931 121.0005 121.737 118.2832 119.9659 121.2478 118.7247 120.0078 120.8659 120.6988 118.4351 120.766 119.8362 119.384 120.7964 119.8228 119.3691 120.2664 119.6423 120.089 120.243 119.6403 120.1151 119.4929 120.264 120.243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77.2551 -55.1677 -167.3162 65.9986 -171.1087 -52.2906 13.6806 -167.3793 177.1581 0.0054 64.0191 -54.4525 -174.7407 -119.4268 122.1016 1.8134 -0.2017 179.37 -177.0845 2.4872 0.1936 179.8595 0.2947 -179.2625 -0.3108 -179.9708 -179.7228 -49.6149 64.8383 -56.2356 73.8722 -171.6745 62.8396 -167.0525 -52.5993 -169.5843 -50.3948 71.5597 64.2712 -176.5393 -54.5849 -53.1855 66.0041 -172.0415 171.9406 53.7964 -69.6898 -64.2382 177.6176 54.1314 53.5299 -64.6143 171.8995 -63.6932 176.7234 57.3082 177.7693 58.1858 -61.2293 59.3231 -60.2603 -179.6755 -54.5449 66.2913 -174.8794 174.4995 -64.6642 54.1651 58.8947 179.7309 -61.4397 179.4475 1.1752 0.5494 -177.7229 -178.9226 1.3466 0.08 -179.6509 -0.5265 -179.1668 177.8201 -0.8202 -0.7575 -179.1431 178.9715 0.5859 -0.1291 178.4888 179.9428 -1.4393 0.7729 179.138 -179.2988 -0.9337 -40.1951 139.9689 139.8792 -39.9568 -179.7818 -1.1375 0.0578 178.7022 179.8303 -1.4144 -0.0096 178.7457 -0.0514 179.3995 -178.7018 0.7491 -0.0453 179.503 -178.8063 0.7421 -0.0043 179.9681 -179.4527 0.5197 0.0522 -179.9202 -179.4939 0.5336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 713 A 688 A 1084 713 2142.8549089104 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= 1.81D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.86D-07 NBFU= 684 Berny optimization. local minimum Step number 16 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00228 0.00301 0.00347 0.00395 0.00519 0.00762 0.00931 0.01099 0.01493 0.01813 0.01822 0.01886 0.02077 0.02155 0.02180 0.02202 0.02204 0.02218 0.02224 0.02232 0.02234 0.02240 0.02245 0.02247 0.02249 0.02252 0.02258 0.02283 0.02539 0.02638 0.02780 0.03447 0.04180 0.04622 0.05029 0.05248 0.05344 0.05380 0.05470 0.05609 0.05671 0.05701 0.05902 0.06096 0.06579 0.07157 0.07831 0.09139 0.15043 0.15169 0.15481 0.15783 0.15967 0.15993 0.15995 0.15998 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16011 0.16013 0.16039 0.16085 0.16119 0.16189 0.16510 0.17050 0.18463 0.19738 0.21733 0.21997 0.22001 0.22190 0.22986 0.23493 0.23851 0.24260 0.24631 0.24824 0.25082 0.25919 0.26600 0.27346 0.29036 0.29412 0.29786 0.30909 0.33279 0.34121 0.34509 0.34542 0.34588 0.34623 0.34640 0.34658 0.34694 0.34762 0.34841 0.35115 0.35544 0.35636 0.35652 0.35683 0.35690 0.35732 0.35745 0.35773 0.35794 0.36151 0.36226 0.36855 0.39414 0.41515 0.42813 0.42851 0.43033 0.43374 0.45178 0.46386 0.46612 0.46957 0.47120 0.47422 0.47575 0.47633 0.48090 0.49032 0.49559 0.51861 0.53852 0.55038 0.56997 0.60293 0.63464 -3.48107643e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 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 2.70306 1.83520 2.68466 2.62135 2.57962 2.75745 2.54154 2.49424 2.50425 2.57655 2.94807 2.90793 2.90847 2.91293 2.91022 2.06629 2.05608 2.06641 2.06893 2.06633 2.06696 2.06481 2.06179 2.06456 2.06647 2.06844 2.63477 2.63658 2.03727 2.63409 2.04337 2.62455 2.04760 2.03865 2.64806 2.65484 2.80536 2.04801 2.04792 2.65431 2.65429 2.63340 2.04854 2.63345 2.04864 2.63705 2.04930 2.63701 2.04930 2.04874 1.88852 2.08393 2.12679 1.91165 2.24362 1.79119 1.79653 1.92118 1.97465 1.85985 1.91373 1.89792 1.89429 1.96393 1.93770 1.84252 2.02489 1.86308 1.81396 1.91803 1.85924 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0.00003 0.00002 -0.00001 0.00005 0.00002 0.00002 0.00001 0.00000 -0.00000 0.00000 0.00004 0.00001 0.00005 -0.00002 -0.00002 -0.00003 -0.00003 0.00006 0.00005 0.00007 0.00006 -0.00003 -0.00001 -0.00002 -0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 2.70311 1.83522 2.68465 2.62142 2.57968 2.75746 2.54153 2.49423 2.50427 2.57656 2.94808 2.90794 2.90847 2.91293 2.91023 2.06629 2.05609 2.06641 2.06893 2.06634 2.06696 2.06481 2.06180 2.06456 2.06647 2.06845 2.63474 2.63656 2.03727 2.63411 2.04336 2.62456 2.04760 2.03865 2.64806 2.65485 2.80536 2.04801 2.04792 2.65431 2.65429 2.63340 2.04854 2.63346 2.04864 2.63705 2.04930 2.63701 2.04930 2.04874 1.88849 2.08392 2.12683 1.91164 2.24359 1.79117 1.79651 1.92118 1.97467 1.85986 1.91370 1.89792 1.89429 1.96393 1.93769 1.84249 2.02492 1.86310 1.81395 1.91804 1.85922 1.94070 1.98356 1.85538 1.90833 1.91336 1.94306 1.95489 1.88275 1.87550 1.89163 1.90397 1.94654 1.96524 1.87859 1.87188 1.89421 1.94296 1.92036 1.93795 1.88566 1.88893 1.88618 2.17256 2.01465 2.09559 1.92353 2.14348 2.21617 2.08256 2.12209 2.07842 2.09389 2.07877 2.11049 2.00191 2.12585 2.15541 2.05354 2.11506 2.11458 2.12496 2.06651 2.09151 2.11580 2.07452 2.09253 2.11060 2.11020 2.06238 2.11025 2.08895 2.08383 2.11023 2.08927 2.08352 2.09985 2.08759 2.09571 2.09985 2.08744 2.09586 2.08381 2.09959 2.09978 1.45091 -0.85160 -2.80659 1.14478 -2.98242 -0.90466 0.41642 -2.75512 3.09401 -0.00076 1.15139 -0.93002 -3.02993 -2.04664 2.15514 0.05522 -0.00226 3.13724 -3.09300 0.04650 0.00357 3.14148 0.00412 -3.13527 -0.00491 3.14043 -3.11089 -0.85261 1.15902 -0.96312 1.29515 -2.97641 1.11718 -2.90773 -0.89610 -2.95296 -0.87114 1.24999 1.14713 -3.05423 -0.93310 -0.92155 1.16027 -3.00178 3.01372 0.94095 -1.19348 -1.11757 3.09285 0.95842 0.95336 -1.11940 3.02935 -1.05872 3.13451 1.04713 -3.12913 1.06410 -1.02328 1.07319 -1.01676 -3.10414 -0.99147 1.12318 -3.09024 3.02084 -1.14769 0.92207 0.98163 3.09628 -1.11714 3.10963 -0.01563 -0.00071 -3.12597 -3.10706 0.04330 0.00601 -3.12682 -0.00195 -3.12163 3.12372 0.00404 -0.00880 -3.12261 3.12387 0.01005 -0.00067 3.11870 3.13974 -0.02407 0.00606 3.11960 -3.13435 -0.02082 -0.64217 2.49922 2.49820 -0.64359 3.13897 -0.02210 -0.00243 3.11969 -3.14133 -0.01965 0.00007 3.12175 0.00289 3.13517 -3.11928 0.01300 0.00184 3.13477 -3.11990 0.01303 -0.00093 3.14028 -3.13317 0.00804 -0.00141 3.14057 -3.13430 0.00768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000551 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.713950e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4304 0.9711 1.4207 1.3872 1.3651 1.4592 1.3449 1.3199 1.3252 1.3635 1.5601 1.5388 1.5391 1.5415 1.54 1.0934 1.088 1.0935 1.0948 1.0935 1.0938 1.0926 1.0911 1.0925 1.0935 1.0946 1.3943 1.3952 1.0781 1.3939 1.0813 1.3889 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3935 1.084 1.3936 1.0841 1.3955 1.0844 1.3954 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.204 119.4006 121.8562 109.5298 128.5502 102.6274 102.9336 110.0758 113.1391 106.5616 109.6488 108.7426 108.5348 112.5249 111.022 105.5685 116.0179 106.7469 103.9322 109.8952 106.5266 111.1921 113.649 106.3074 109.3384 109.6274 111.3286 112.0083 107.8739 107.4581 108.3823 109.0898 111.5256 112.6002 107.6366 107.252 108.5305 111.3231 110.0286 111.0349 108.041 108.2286 108.0706 124.4796 115.4317 120.0666 110.2087 122.8133 126.9779 119.323 121.5846 119.0859 119.9718 119.1037 120.9225 114.6997 121.8031 123.4967 117.6594 121.1844 121.1562 121.751 118.4027 119.8345 121.2266 118.8619 119.8924 120.928 120.9062 118.1658 120.9081 119.688 119.3946 120.9073 119.7061 119.3769 120.3124 119.6102 120.0752 120.3127 119.6015 120.0839 119.3935 120.2978 120.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 83.1439 -48.7781 -160.7924 65.5911 -170.88 -51.8339 23.8523 -157.8636 177.2637 -0.0633 65.9619 -53.2951 -173.6115 -117.2599 123.483 3.1666 -0.1193 179.7544 -177.216 2.6577 0.2278 179.994 0.2399 -179.6273 -0.2991 179.9392 -178.2385 -48.8495 66.407 -55.1791 74.2098 -170.5337 64.0128 -166.5983 -51.3417 -169.1908 -49.9119 71.6201 65.7276 -174.9935 -53.4616 -52.8002 66.4787 -171.9894 172.6782 53.9175 -68.3748 -64.0265 177.2128 54.9204 54.6299 -64.1308 173.5768 -60.6508 179.6034 60.0053 -179.276 60.9782 -58.62 61.497 -58.2488 -177.847 -56.813 64.3479 -177.0617 173.0763 -65.7629 52.8276 56.2397 177.4006 -64.0089 178.1704 -0.8918 -0.039 -179.1013 -178.022 2.4792 0.3437 -179.1551 -0.113 -178.8554 178.9728 0.2305 -0.505 -178.9133 178.9846 0.5762 -0.0386 178.6862 179.8932 -1.382 0.3487 178.7409 -179.5831 -1.1909 -36.7972 143.1918 143.1322 -36.8788 179.8513 -1.2655 -0.1381 178.7451 -179.9859 -1.1275 0.0035 178.8618 0.1648 179.631 -178.7216 0.7446 0.1054 179.609 -178.7566 0.7469 -0.0537 179.9245 -179.5174 0.4609 -0.0801 179.9417 -179.5813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0542529930 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 2.721620 0.000000 2.991485 2.335159 0.000000 2.867271 2.937683 1.339311 0.000000 4.853950 4.375082 2.171882 2.240542 0.000000 2.466434 3.776098 3.144837 3.673746 4.673254 0.000000 1.406737 2.348861 2.493783 3.002587 4.502395 1.549004 0.000000 2.431474 1.402046 1.446707 2.431534 3.581103 2.616420 1.537866 0.000000 3.787909 4.238201 3.594335 4.515153 4.933115 1.529751 2.523138 2.990358 0.000000 3.006377 4.533619 3.128923 3.292925 3.998423 1.530864 2.584206 3.299920 2.498738 0.000000 2.924262 4.792977 4.571922 4.911065 6.127084 1.532965 2.473209 3.887736 2.484048 2.477154 0.000000 4.050813 1.362500 2.942625 3.594900 4.579525 4.976732 3.651898 2.402930 5.196238 5.650066 6.086792 0.000000 4.258162 3.437543 1.336001 2.185548 1.309175 3.865368 3.607051 2.510562 3.924161 3.588662 5.384056 3.683798 0.000000 5.035695 2.441568 3.161067 4.078950 4.348835 5.413043 4.358371 2.891484 5.285319 6.000924 6.685584 1.388974 3.388454 0.000000 4.732316 2.327379 4.102444 4.436904 5.611510 6.103371 4.652749 3.625942 6.468127 6.775012 7.065849 1.392171 4.896422 2.403563 0.000000 4.099183 4.062510 2.065072 1.307472 1.347595 4.503011 4.136978 3.457898 5.165949 3.772050 5.810397 4.463568 2.070825 4.634679 5.307985 0.000000 6.815847 4.164554 5.272580 5.829810 6.162360 7.682035 6.439891 5.085383 7.666216 8.260668 8.851268 2.805664 5.506515 2.428665 2.421029 6.294626 0.000000 6.335603 3.682002 4.406375 5.194468 5.223771 6.798738 5.733029 4.272836 6.608323 7.345158 8.068529 2.399833 4.443703 1.388534 2.761109 5.581838 1.391834 0.000000 6.096621 3.606632 5.121651 5.482434 6.312999 7.352674 5.954786 4.795528 7.576593 7.984290 8.378710 2.403977 5.674148 2.772274 1.381343 6.154914 1.396906 2.386730 0.000000 8.280484 5.639771 6.645826 7.165728 7.293518 9.129551 7.911474 6.537868 9.045365 9.676940 10.314834 4.281354 6.740087 3.782566 3.773482 7.500219 1.475702 2.499718 2.500497 0.000000 9.079807 6.484774 7.070434 7.582547 7.316278 9.753255 8.657450 7.192379 9.587870 10.147855 11.047560 5.137750 6.911810 4.381383 4.847131 7.684474 2.498148 3.028171 3.679766 1.396106 0.000000 9.061072 6.447858 7.759353 8.247360 8.580369 10.057724 8.757581 7.491393 10.003067 10.720508 11.132158 5.137982 7.983554 4.855900 4.369767 8.693137 2.496223 3.676878 3.021218 1.396273 2.398979 0.000000 10.448530 7.848569 8.446094 8.931042 8.590734 11.134175 10.038038 8.576808 10.935074 11.525044 12.425074 6.494635 8.242804 5.750293 6.108300 8.979797 3.773681 4.380278 4.850286 2.419678 1.387212 2.770798 0.000000 10.432195 7.817992 9.030579 9.502010 9.689940 11.401581 10.124341 8.828880 11.300517 12.032152 12.500096 6.494733 9.159990 6.119368 5.736934 9.856854 3.772439 4.851256 4.371944 2.419973 2.771396 1.386965 2.398922 0.000000 11.068098 8.440411 9.339690 9.812089 9.700101 11.897515 10.708442 9.315941 11.730466 12.404568 13.101364 7.082560 9.279960 6.501713 6.488588 9.990173 4.276931 5.141395 5.135845 2.801234 2.407113 2.406643 1.388564 1.388595 0.000000 2.005870 2.498715 3.369531 3.986812 5.459394 2.127985 1.096091 2.090889 2.742490 3.478122 2.574795 3.745648 4.445977 4.506593 4.644314 5.157299 6.472013 5.835073 5.935493 7.929290 8.794333 8.645383 10.150255 10.021239 10.709953 0.000000 3.358042 2.070347 2.048445 3.291705 3.862464 2.820100 2.160478 1.092742 2.592089 3.647451 4.124762 2.682897 2.599245 2.713427 4.031113 4.093934 5.080722 4.069244 5.035617 6.475654 7.069278 7.451667 8.432083 8.754858 9.195060 2.411089 0.000000 4.605609 5.321225 4.511964 5.343299 5.574859 2.161888 3.468657 4.054004 1.091317 2.770031 2.660441 6.281141 4.689592 6.314087 7.558939 5.864656 8.712115 7.611589 8.660308 10.070392 10.563551 11.044468 11.897922 12.326493 12.723528 3.670499 3.652054 0.000000 4.051037 4.154991 4.089813 5.108922 5.663258 2.187275 2.713824 3.142297 1.092690 3.467668 2.794807 5.049250 4.522448 5.153901 6.265639 5.891945 7.443599 6.433006 7.341546 8.802918 9.442587 9.656032 10.765998 10.953263 11.465151 2.491439 2.575105 1.758800 0.000000 4.183084 4.122296 3.117392 4.194136 4.179630 2.197956 2.895185 2.798212 1.092092 2.735655 3.459956 4.867564 3.125172 4.711033 6.221437 4.652918 7.136521 5.974424 7.214230 8.460974 8.875853 9.509773 10.207176 10.762599 11.083486 3.288178 2.206915 1.750050 1.766167 0.000000 3.958984 5.564471 4.137285 4.322171 4.740761 2.152820 3.508560 4.292138 2.758299 1.091610 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2.099227 2.155543 5.370647 5.024494 4.489084 6.156560 4.450849 6.566305 5.372867 3.144581 5.764613 5.890324 1.078806 7.039608 6.587652 6.701572 8.174010 8.402545 9.268099 9.635913 10.398194 10.571132 6.054822 5.180424 6.798301 6.914064 5.674770 5.228851 4.110208 3.758322 6.425568 7.084863 7.355162 3.784175 4.173330 5.763386 5.937054 0.000000 7.225959 4.587821 5.062390 6.029407 5.636519 7.316708 6.427992 4.956412 6.866653 7.860827 8.625792 3.379847 4.808389 2.134157 3.859426 6.272826 2.156202 1.083759 3.390126 2.729278 2.783047 3.995427 4.048277 4.961105 4.989448 6.505251 4.509742 7.795103 6.637701 6.135745 8.702281 8.357000 7.224000 9.135249 9.359872 8.566696 7.153660 4.335806 2.435070 4.942786 7.142965 0.000000 6.843152 4.486393 5.956240 6.170017 6.999749 8.285113 6.840451 5.735564 8.589510 8.849123 9.273812 3.385578 6.489178 3.871034 2.134566 6.776023 2.160013 3.389889 1.083712 2.733224 3.999570 2.785621 4.965627 4.051539 4.993689 6.823203 6.061159 9.679290 8.353336 8.234286 9.914656 8.843822 8.492009 9.318506 10.281055 9.176441 6.755912 6.731719 4.952119 2.468863 7.302331 4.297347 0.000000 8.861305 6.288231 6.516030 7.169343 6.514657 9.228973 8.288855 6.766274 8.922301 9.536017 10.605476 4.973923 6.107288 4.041848 4.952253 7.122452 2.724863 2.778868 3.992204 2.157847 1.084041 3.396366 2.144761 3.867573 3.396294 8.502212 6.522789 9.843026 8.825754 8.113125 10.409706 9.906114 8.776318 11.007335 11.353380 10.653552 8.606750 5.807816 4.530512 5.939957 7.756650 2.338696 4.478758 0.000000 8.799589 6.217654 7.755310 8.212399 8.735314 9.940226 8.563181 7.395246 9.967346 10.656353 10.924182 4.979722 8.101768 4.963434 4.042586 8.758198 2.724721 3.989628 2.779150 2.158075 3.396551 1.084095 3.867644 2.144641 3.396231 8.379230 7.440003 11.030741 9.562448 9.563856 11.674309 10.801875 10.267287 11.110437 11.901355 10.680296 8.822744 8.082107 5.935505 4.564243 9.367203 4.475275 2.339011 4.299176 0.000000 11.249413 8.630962 8.966063 9.554672 8.838357 11.677560 10.711366 9.201065 11.326097 11.994713 13.036367 7.272284 8.529328 6.406331 7.018087 9.443381 4.660173 5.056213 5.816293 3.411836 2.147397 3.868134 1.084441 3.394860 2.154083 10.866761 8.942110 12.228649 11.174774 10.509600 12.859925 12.355123 11.219294 13.437537 13.790829 13.038149 10.997517 8.205663 6.910466 7.922349 9.978251 4.550992 5.948658 2.461455 4.952076 0.000000 11.198335 8.579272 9.899885 10.353352 10.575308 12.248572 10.925450 9.672998 12.170388 12.901582 13.298973 7.275940 10.050800 7.026495 6.405607 10.722287 4.659837 5.813124 5.057397 3.411783 3.868130 2.147331 3.394926 1.084443 2.154157 10.773640 9.634342 13.207940 11.771579 11.669436 13.902369 13.080617 12.417875 13.522377 14.247760 13.064114 11.162635 9.945083 7.906887 6.945861 11.264731 5.944020 4.553228 4.952007 2.461076 4.295086 0.000000 12.265522 9.585132 10.417574 10.933817 10.636594 13.011290 11.853912 10.437338 12.768381 13.495551 14.237402 8.202224 10.244391 7.604421 7.599964 11.028758 5.388011 6.229656 6.232290 3.903482 3.402303 3.402388 2.156196 2.156291 1.084145 11.850767 10.270536 13.742548 12.478251 12.086505 14.435139 13.770829 12.842160 14.559649 15.094273 14.111965 12.109547 10.012710 8.309551 8.337546 11.543824 5.986188 5.990493 4.290847 4.290837 2.485876 2.486174 0.000000 C20H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N: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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713259 0.0908044 0.0865534 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= 702 702 702 702 702 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 2121.7872970337 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 -0.0535569474 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 2125.5928738776 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 -0.0537524268 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 2129.0467735456 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 -0.0541095109 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 2126.3219664452 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 -0.0535764397 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 2127.1927500981 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 -0.0538111271 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 2127.3331695694 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 -0.0538035702 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 2128.3388324394 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 -0.0538945588 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 2128.7913827996 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 -0.0538573021 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 2128.1960535833 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 -0.0538506011 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 2128.5442887826 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 -0.0538590568 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 2129.0643723484 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 -0.0538722734 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 2129.6861090036 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 -0.0538942548 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 2129.9292398681 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 -0.0539017586 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 2129.9338183594 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 -0.0539022974 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 2129.8978360481 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 -0.0539019663 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= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1090.39661202862 -1090.66745121110 -0.270839182484 -1090.99131755632 -0.323866345216 -1091.01885621497 -0.027538658651 -1091.02918932809 -0.010333113116 -1091.02971400624 -0.000524678154 -1091.02976538548 -0.000051379244 -1091.02976851263 -0.000003127145 -1091.02976872113 -0.000000208500 -1091.02976875316 -0.000000032027 -1091.02976875479 -0.000000001635 -1091.02976875512 -0.000000000332 -1091.02976875498 0.000000000142 -1091.02976875500 -0.000000000015 -1091.02976875 14 1.086956520530e+03 -6.824469369461e+03 2.503673036034e+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. -2.07169282e-02 9.72210007e-02 1.96663846e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003541499 -0.001623110 -0.014003344 -0.004374474 -0.008124735 -0.008504880 0.002013747 -0.007050279 0.008204789 -0.004097313 -0.004137767 -0.018253701 0.000594350 0.015034534 0.004057555 -0.002156106 0.000376049 0.001715418 0.002372860 -0.005032462 0.012113931 -0.005701411 -0.002708515 0.009846089 0.001208041 0.000264739 0.006386504 -0.001860065 0.005872258 -0.000803182 -0.004074787 -0.003855261 -0.001182692 0.008185027 0.001116609 0.001109336 0.003153080 -0.004650020 0.016519932 -0.002593187 0.001608918 0.005905885 -0.001106903 -0.002158231 -0.004303462 -0.002574372 0.012942235 -0.011273048 0.002609085 0.000349979 0.000181778 0.000522547 0.002075582 0.004370003 0.002172331 -0.001889958 -0.004533092 -0.002873662 -0.000470896 -0.000335866 -0.002077764 0.004612878 0.001993146 -0.000239316 -0.004958578 -0.002135005 0.001491135 0.004172941 0.002061156 0.002983966 -0.003497229 -0.001540452 0.005433257 0.000749242 0.000560673 0.000808463 0.001137869 -0.001016038 0.000021779 0.000363742 -0.002324832 -0.001984156 0.000027524 0.000085633 0.000796484 -0.001629566 -0.000749165 0.001043713 0.001197279 -0.000893650 -0.001534703 -0.000694676 0.001174139 0.000865193 -0.000769098 -0.001743985 0.001980182 -0.000182659 0.000040002 0.000465806 0.000498957 -0.001792800 -0.001092671 0.000923723 0.001048516 0.001314514 -0.001265179 0.000504462 0.000947959 0.002470879 -0.000569460 -0.000107982 -0.001467265 -0.000731956 -0.000633993 -0.000253773 -0.000705353 -0.001527859 -0.000150770 -0.000310277 -0.000225155 0.000283368 -0.000611836 0.000715434 0.000406548 0.000647770 0.000915591 -0.000183829 -0.000464919 -0.000926833 0.000320327 0.000269874 -0.000616206 -0.000584903 -0.000446993 0.000586663 0.001395615 0.000708977 0.001113814 -0.001133773 -0.000466070 0.001605394 0.000270735 0.000190495 0.018253701 0.004210674 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.03353993456 -1091.03354082185 -0.000000887289 -1091.03354081923 0.000000002627 -1091.03354083732 -0.000000018094 -1091.03354083761 -0.000000000293 -1091.03354083769 -0.000000000073 -1091.03354083769 0.000000000000 -1091.03354083765 0.000000000030 -1091.03354083775 -0.000000000093 -1091.03354084 9 1.086274709626e+03 -6.798048040381e+03 2.490885982201e+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) PT185273.800S Sat Jul 3 12:51:43 2021 2.16572228e-01 1.71452068e-01 2.04567750e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0335408 1.556E-9 8.912E-6 6.5698538,-9.2241278,2.654274,-1.4063002,-9.9954865,-1.597411 C01 [X(C20H23N3O2)] 0.2067431 -0.1058069 2.0511358 -0.000003879 -0.000021742 -0.000009475 -0.000021706 -0.000006470 0.000002407 0.000018721 -0.000008872 0.000008802 -0.000039623 -0.000000106 -0.000022012 -0.000016882 0.000020971 0.000000033 -0.000004121 0.000001925 -0.000000236 -0.000002294 -0.000006627 0.000019602 0.000020840 -0.000000866 0.000002514 -0.000003216 0.000004452 0.000003228 -0.000001639 -0.000012827 -0.000003967 0.000011808 0.000006410 0.000010123 0.000032878 0.000006539 0.000011703 -0.000002019 -0.000005687 0.000000851 -0.000027156 -0.000008290 -0.000008051 -0.000013762 -0.000005114 0.000003794 0.000034272 -0.000013932 -0.000014277 -0.000001655 0.000001573 0.000000282 0.000010676 0.000002776 0.000001346 0.000003499 -0.000006612 -0.000001222 0.000002586 0.000001754 0.000002373 -0.000000036 0.000004516 -0.000004010 -0.000003782 -0.000003655 -0.000001736 0.000001987 0.000005203 -0.000005125 0.000003559 0.000000123 0.000000123 -0.000000347 0.000000997 -0.000004054 0.000002525 -0.000000275 0.000004197 -0.000000745 0.000005505 0.000003624 0.000001243 0.000007967 0.000004474 0.000001990 0.000004207 0.000007722 0.000001887 0.000008968 0.000000669 -0.000003280 0.000002421 -0.000001995 -0.000002851 0.000001730 0.000000331 0.000004057 0.000004899 -0.000000396 -0.000001606 -0.000003748 0.000005259 -0.000001105 0.000001163 0.000009128 -0.000001681 -0.000004089 0.000007819 0.000001153 0.000005984 -0.000001338 0.000000328 0.000005555 -0.000006144 0.000005933 0.000007202 -0.000001655 0.000001704 -0.000006732 0.000002366 -0.000003295 -0.000007164 -0.000009717 -0.000001518 0.000006523 -0.000002246 -0.000001765 -0.000005971 0.000001425 0.000000260 0.000004092 -0.000007653 -0.000000855 -0.000001384 0.000002707 -0.000000522 0.000005605 -0.000008703 -0.000000526 -0.000001693 0.000001487 -0.000000041 0.000002794 -0.000004379 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 CONF59 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 CONF59 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/CONF59/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4304 0.9711 1.4207 1.3872 1.3651 1.4592 1.3449 1.3199 1.3252 1.3635 1.5601 1.5388 1.5391 1.5415 1.54 1.0934 1.088 1.0935 1.0948 1.0935 1.0938 1.0926 1.0911 1.0925 1.0935 1.0946 1.3943 1.3952 1.0781 1.3939 1.0813 1.3889 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3935 1.084 1.3936 1.0841 1.3955 1.0844 1.3954 1.0844 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.204 119.4006 121.8562 109.5298 128.5502 102.6274 102.9336 110.0758 113.1391 106.5616 109.6488 108.7426 108.5348 112.5249 111.022 105.5685 116.0179 106.7469 103.9322 109.8952 106.5266 111.1921 113.649 106.3074 109.3384 109.6274 111.3286 112.0083 107.8739 107.4581 108.3823 109.0898 111.5256 112.6002 107.6366 107.252 108.5305 111.3231 110.0286 111.0349 108.041 108.2286 108.0706 124.4796 115.4317 120.0666 110.2087 122.8133 126.9779 119.323 121.5846 119.0859 119.9718 119.1037 120.9225 114.6997 121.8031 123.4967 117.6594 121.1844 121.1562 121.751 118.4027 119.8345 121.2266 118.8619 119.8924 120.928 120.9062 118.1658 120.9081 119.688 119.3946 120.9073 119.7061 119.3769 120.3124 119.6102 120.0752 120.3127 119.6015 120.0839 119.3935 120.2978 120.3087 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 83.1439 -48.7781 -160.7924 65.5911 -170.88 -51.8339 23.8523 -157.8636 177.2637 -0.0633 65.9619 -53.2951 -173.6115 -117.2599 123.483 3.1666 -0.1193 179.7544 -177.216 2.6577 0.2278 179.994 0.2399 -179.6273 -0.2991 179.9392 -178.2385 -48.8495 66.407 -55.1791 74.2098 -170.5337 64.0128 -166.5983 -51.3417 -169.1908 -49.9119 71.6201 65.7276 -174.9935 -53.4616 -52.8002 66.4787 -171.9894 172.6782 53.9175 -68.3748 -64.0265 177.2128 54.9204 54.6299 -64.1308 173.5768 -60.6508 179.6034 60.0053 -179.276 60.9782 -58.62 61.497 -58.2488 -177.847 -56.813 64.3479 -177.0617 173.0763 -65.7629 52.8276 56.2397 177.4006 -64.0089 178.1704 -0.8918 -0.039 -179.1013 -178.022 2.4792 0.3437 -179.1551 -0.113 -178.8554 178.9728 0.2305 -0.505 -178.9133 178.9846 0.5762 -0.0386 178.6862 179.8932 -1.382 0.3487 178.7409 -179.5831 -1.1909 -36.7972 143.1918 143.1322 -36.8788 179.8513 -1.2655 -0.1381 178.7451 -179.9859 -1.1275 0.0035 178.8618 0.1648 179.631 -178.7216 0.7446 0.1054 179.609 -178.7566 0.7469 -0.0537 179.9245 -179.5174 0.4609 -0.0801 179.9417 -179.5813 0.4405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00227 0.00258 0.00397 0.00412 0.00547 0.00601 0.00783 0.00871 0.00902 0.01505 0.01602 0.01726 0.01747 0.01794 0.01814 0.01832 0.02168 0.02200 0.02330 0.02370 0.02441 0.02462 0.02497 0.02619 0.02666 0.02782 0.02842 0.02860 0.02909 0.03393 0.03748 0.04309 0.04424 0.04525 0.04538 0.04571 0.04644 0.04679 0.04694 0.05177 0.05260 0.05800 0.05847 0.06603 0.06970 0.07285 0.07369 0.08729 0.10757 0.11065 0.11149 0.11494 0.11762 0.11822 0.11847 0.11900 0.11994 0.12117 0.12213 0.12344 0.12660 0.13104 0.13476 0.13990 0.14245 0.14485 0.14657 0.15382 0.16466 0.17129 0.17545 0.17952 0.18424 0.18447 0.19003 0.19081 0.19334 0.19357 0.19552 0.19602 0.20668 0.21514 0.22508 0.23078 0.24238 0.24448 0.25581 0.27010 0.27422 0.27675 0.28262 0.30143 0.30601 0.31252 0.32121 0.32790 0.32889 0.32977 0.33067 0.33137 0.33215 0.33387 0.33584 0.33939 0.34018 0.34100 0.34292 0.35413 0.35438 0.35608 0.35649 0.35721 0.35805 0.36025 0.36107 0.36147 0.36256 0.36398 0.37262 0.37596 0.38334 0.40298 0.40685 0.40738 0.41141 0.43142 0.43634 0.44386 0.45508 0.45749 0.45862 0.46420 0.48874 0.49731 0.50165 0.50297 0.56123 0.58864 Angle between quadratic step and forces= 69.18 degrees. 1 2 0.00018197 0.00000001 0.00000001 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 2.70306 1.83520 2.68466 2.62135 2.57962 2.75745 2.54154 2.49424 2.50425 2.57655 2.94807 2.90793 2.90847 2.91293 2.91022 2.06629 2.05608 2.06641 2.06893 2.06633 2.06696 2.06481 2.06179 2.06456 2.06647 2.06844 2.63477 2.63658 2.03727 2.63409 2.04337 2.62455 2.04760 2.03865 2.64806 2.65484 2.80536 2.04801 2.04792 2.65431 2.65429 2.63340 2.04854 2.63345 2.04864 2.63705 2.04930 2.63701 2.04930 2.04874 1.88852 2.08393 2.12679 1.91165 2.24362 1.79119 1.79653 1.92118 1.97465 1.85985 1.91373 1.89792 1.89429 1.96393 1.93770 1.84252 2.02489 1.86308 1.81396 1.91803 1.85924 1.94067 1.98355 1.85541 1.90832 1.91336 1.94305 1.95491 1.88275 1.87550 1.89163 1.90398 1.94649 1.96524 1.87861 1.87190 1.89421 1.94296 1.92036 1.93792 1.88567 1.88894 1.88619 2.17258 2.01466 2.09556 1.92351 2.14350 2.21618 2.08258 2.12205 2.07844 2.09390 2.07875 2.11050 2.00189 2.12587 2.15542 2.05354 2.11507 2.11457 2.12496 2.06652 2.09151 2.11580 2.07453 2.09252 2.11059 2.11021 2.06238 2.11024 2.08895 2.08383 2.11023 2.08927 2.08352 2.09985 2.08759 2.09571 2.09985 2.08744 2.09586 2.08381 2.09959 2.09978 1.45114 -0.85134 -2.80636 1.14478 -2.98242 -0.90467 0.41630 -2.75524 3.09383 -0.00110 1.15125 -0.93018 -3.03009 -2.04657 2.15519 0.05527 -0.00208 3.13731 -3.09300 0.04639 0.00398 3.14149 0.00419 -3.13509 -0.00522 3.14053 -3.11085 -0.85258 1.15902 -0.96306 1.29521 -2.97637 1.11723 -2.90769 -0.89608 -2.95294 -0.87113 1.25001 1.14716 -3.05421 -0.93308 -0.92154 1.16027 -3.00178 3.01380 0.94104 -1.19337 -1.11747 3.09295 0.95854 0.95347 -1.11929 3.02949 -1.05856 3.13467 1.04729 -3.12896 1.06427 -1.02311 1.07332 -1.01663 -3.10402 -0.99157 1.12308 -3.09031 3.02075 -1.14778 0.92201 0.98157 3.09622 -1.11717 3.10966 -0.01556 -0.00068 -3.12591 -3.10707 0.04327 0.00600 -3.12685 -0.00197 -3.12162 3.12367 0.00402 -0.00881 -3.12263 3.12387 0.01006 -0.00067 3.11866 3.13973 -0.02412 0.00609 3.11962 -3.13432 -0.02079 -0.64223 2.49917 2.49813 -0.64366 3.13900 -0.02209 -0.00241 3.11969 -3.14135 -0.01968 0.00006 3.12173 0.00288 3.13515 -3.11928 0.01300 0.00184 3.13477 -3.11989 0.01304 -0.00094 3.14028 -3.13317 0.00804 -0.00140 3.14057 -3.13428 0.00769 0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -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 -0.00001 -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 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 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-0.00002 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00006 -0.00003 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00009 -0.00005 0.00013 0.00011 0.00010 -0.00011 -0.00010 0.00005 0.00020 0.00003 0.00007 0.00009 -0.00014 -0.00011 -0.00008 -0.00009 -0.00007 0.00006 0.00008 -0.00024 -0.00000 -0.00005 -0.00007 0.00019 -0.00005 -0.00004 -0.00004 -0.00001 -0.00006 -0.00007 -0.00004 -0.00005 -0.00005 -0.00002 -0.00012 -0.00009 -0.00009 -0.00013 -0.00011 -0.00010 -0.00011 -0.00009 -0.00008 -0.00019 -0.00019 -0.00021 -0.00020 -0.00020 -0.00022 -0.00021 -0.00021 -0.00024 -0.00034 -0.00032 -0.00033 -0.00034 -0.00032 -0.00033 -0.00030 -0.00028 -0.00029 0.00008 0.00009 0.00005 0.00008 0.00008 0.00005 0.00003 0.00003 -0.00000 -0.00002 -0.00009 -0.00002 -0.00009 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00003 0.00007 0.00004 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00004 0.00004 0.00007 -0.00001 -0.00002 -0.00004 -0.00005 0.00003 0.00003 0.00006 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00006 0.00003 -0.00004 0.00005 0.00007 0.00001 -0.00000 -0.00001 0.00003 0.00002 -0.00001 0.00001 -0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00001 -0.00005 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00003 0.00001 -0.00000 -0.00001 -0.00002 -0.00003 0.00003 0.00003 -0.00001 0.00003 -0.00004 0.00005 -0.00001 -0.00002 -0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00002 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00006 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00002 0.00006 -0.00003 -0.00002 0.00003 -0.00002 0.00004 -0.00002 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00007 -0.00009 -0.00005 0.00013 0.00011 0.00010 -0.00011 -0.00010 0.00005 0.00020 0.00003 0.00007 0.00009 -0.00014 -0.00011 -0.00008 -0.00009 -0.00007 0.00006 0.00008 -0.00024 -0.00000 -0.00005 -0.00007 0.00019 -0.00005 -0.00004 -0.00004 -0.00001 -0.00006 -0.00007 -0.00004 -0.00005 -0.00005 -0.00002 -0.00012 -0.00009 -0.00009 -0.00013 -0.00011 -0.00010 -0.00011 -0.00009 -0.00008 -0.00019 -0.00019 -0.00021 -0.00020 -0.00020 -0.00022 -0.00021 -0.00021 -0.00024 -0.00034 -0.00032 -0.00033 -0.00034 -0.00032 -0.00033 -0.00030 -0.00028 -0.00029 0.00008 0.00009 0.00005 0.00008 0.00008 0.00005 0.00003 0.00003 -0.00000 -0.00002 -0.00009 -0.00002 -0.00009 0.00002 0.00003 0.00002 0.00003 0.00000 -0.00003 0.00007 0.00004 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00004 0.00004 0.00007 -0.00001 -0.00002 -0.00004 -0.00005 0.00003 0.00003 0.00006 0.00007 -0.00003 -0.00003 -0.00003 -0.00003 0.00003 0.00004 0.00004 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 2.70313 1.83523 2.68461 2.62140 2.57968 2.75746 2.54154 2.49424 2.50427 2.57656 2.94807 2.90794 2.90847 2.91291 2.91025 2.06628 2.05609 2.06641 2.06893 2.06634 2.06697 2.06481 2.06181 2.06457 2.06648 2.06845 2.63472 2.63656 2.03727 2.63412 2.04336 2.62455 2.04759 2.03865 2.64805 2.65486 2.80537 2.04801 2.04792 2.65431 2.65429 2.63340 2.04854 2.63346 2.04864 2.63705 2.04929 2.63701 2.04930 2.04874 1.88848 2.08393 2.12679 1.91165 2.24362 1.79116 1.79650 1.92118 1.97468 1.85986 1.91370 1.89793 1.89429 1.96392 1.93768 1.84248 2.02493 1.86312 1.81395 1.91806 1.85920 1.94071 1.98354 1.85540 1.90831 1.91337 1.94307 1.95489 1.88276 1.87548 1.89163 1.90398 1.94656 1.96522 1.87857 1.87189 1.89420 1.94296 1.92035 1.93798 1.88566 1.88892 1.88617 2.17255 2.01465 2.09560 1.92352 2.14350 2.21616 2.08256 2.12211 2.07841 2.09389 2.07878 2.11048 2.00193 2.12584 2.15541 2.05354 2.11507 2.11457 2.12495 2.06650 2.09152 2.11580 2.07452 2.09253 2.11061 2.11019 2.06239 2.11024 2.08895 2.08383 2.11023 2.08926 2.08353 2.09984 2.08759 2.09571 2.09985 2.08744 2.09586 2.08382 2.09959 2.09978 1.45107 -0.85143 -2.80641 1.14491 -2.98231 -0.90457 0.41619 -2.75534 3.09389 -0.00091 1.15129 -0.93011 -3.03000 -2.04671 2.15508 0.05519 -0.00218 3.13723 -3.09294 0.04647 0.00373 3.14148 0.00414 -3.13516 -0.00503 3.14048 -3.11089 -0.85262 1.15901 -0.96312 1.29514 -2.97641 1.11718 -2.90774 -0.89611 -2.95305 -0.87122 1.24991 1.14703 -3.05432 -0.93318 -0.92165 1.16019 -3.00186 3.01361 0.94085 -1.19358 -1.11767 3.09274 0.95832 0.95326 -1.11951 3.02925 -1.05890 3.13435 1.04696 -3.12930 1.06395 -1.02344 1.07302 -1.01692 -3.10431 -0.99149 1.12317 -3.09026 3.02083 -1.14770 0.92206 0.98160 3.09626 -1.11717 3.10965 -0.01565 -0.00070 -3.12600 -3.10705 0.04330 0.00602 -3.12681 -0.00197 -3.12164 3.12374 0.00407 -0.00882 -3.12262 3.12385 0.01006 -0.00066 3.11870 3.13977 -0.02405 0.00608 3.11959 -3.13435 -0.02084 -0.64220 2.49920 2.49819 -0.64359 3.13897 -0.02212 -0.00244 3.11966 -3.14131 -0.01964 0.00010 3.12177 0.00288 3.13516 -3.11927 0.01300 0.00183 3.13476 -3.11991 0.01302 -0.00092 3.14029 -3.13315 0.00805 -0.00141 3.14057 -3.13430 0.00768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.000788 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.457742e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4304 0.9711 1.4207 1.3872 1.3651 1.4592 1.3449 1.3199 1.3252 1.3635 1.5601 1.5388 1.5391 1.5415 1.54 1.0934 1.088 1.0935 1.0948 1.0935 1.0938 1.0926 1.0911 1.0925 1.0935 1.0946 1.3943 1.3952 1.0781 1.3939 1.0813 1.3889 1.0835 1.0788 1.4013 1.4049 1.4845 1.0838 1.0837 1.4046 1.4046 1.3935 1.084 1.3936 1.0841 1.3955 1.0844 1.3954 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.204 119.4006 121.8562 109.5298 128.5502 102.6274 102.9336 110.0758 113.1391 106.5616 109.6488 108.7426 108.5348 112.5249 111.022 105.5685 116.0179 106.7469 103.9322 109.8952 106.5266 111.1921 113.649 106.3074 109.3384 109.6274 111.3286 112.0083 107.8739 107.4581 108.3823 109.0898 111.5256 112.6002 107.6366 107.252 108.5305 111.3231 110.0286 111.0349 108.041 108.2286 108.0706 124.4796 115.4317 120.0666 110.2087 122.8133 126.9779 119.323 121.5846 119.0859 119.9718 119.1037 120.9225 114.6997 121.8031 123.4967 117.6594 121.1844 121.1562 121.751 118.4027 119.8345 121.2266 118.8619 119.8924 120.928 120.9062 118.1658 120.9081 119.688 119.3946 120.9073 119.7061 119.3769 120.3124 119.6102 120.0752 120.3127 119.6015 120.0839 119.3935 120.2978 120.3087 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 83.1439 -48.7781 -160.7924 65.5911 -170.88 -51.8339 23.8523 -157.8636 177.2637 -0.0633 65.9619 -53.2951 -173.6115 -117.2599 123.483 3.1666 -0.1193 179.7544 -177.216 2.6577 0.2278 179.994 0.2399 -179.6273 -0.2991 179.9392 -178.2385 -48.8495 66.407 -55.1791 74.2098 -170.5337 64.0128 -166.5983 -51.3417 -169.1908 -49.9119 71.6201 65.7276 -174.9935 -53.4616 -52.8002 66.4787 -171.9894 172.6782 53.9175 -68.3748 -64.0265 177.2128 54.9204 54.6299 -64.1308 173.5768 -60.6508 179.6034 60.0053 -179.276 60.9782 -58.62 61.497 -58.2488 -177.847 -56.813 64.3479 -177.0617 173.0763 -65.7629 52.8276 56.2397 177.4006 -64.0089 178.1704 -0.8918 -0.039 -179.1013 -178.022 2.4792 0.3437 -179.1551 -0.113 -178.8554 178.9728 0.2305 -0.505 -178.9133 178.9846 0.5762 -0.0386 178.6862 179.8932 -1.382 0.3487 178.7409 -179.5831 -1.1909 -36.7972 143.1918 143.1322 -36.8788 179.8513 -1.2655 -0.1381 178.7451 -179.9859 -1.1275 0.0035 178.8618 0.1648 179.631 -178.7216 0.7446 0.1054 179.609 -178.7566 0.7469 -0.0537 179.9245 -179.5174 0.4609 -0.0801 179.9417 -179.5813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.8978360481 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 -0.0539019663 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.772194 0.000000 2.997610 2.357619 0.000000 2.865273 2.993185 1.365074 0.000000 4.873742 4.406271 2.190045 2.259448 0.000000 2.487874 3.810541 3.179271 3.719206 4.740142 0.000000 1.430400 2.373740 2.510716 3.033915 4.544139 1.560054 0.000000 2.449111 1.420659 1.459182 2.468853 3.610972 2.629290 1.540020 0.000000 3.821249 4.262423 3.626265 4.563189 4.995356 1.538810 2.539644 3.001729 0.000000 2.995442 4.564614 3.149385 3.315030 4.059392 1.539098 2.586438 3.304576 2.515853 0.000000 2.950810 4.825898 4.610603 4.958324 6.203632 1.541458 2.486120 3.902827 2.503671 2.500646 0.000000 4.123934 1.387158 2.953516 3.653290 4.578153 5.013749 3.689676 2.424323 5.209291 5.680518 6.130740 0.000000 4.277506 3.451201 1.344924 2.213533 1.325191 3.919725 3.637483 2.526673 3.972961 3.637890 5.445930 3.660568 0.000000 5.105559 2.461292 3.260010 4.250274 4.484250 5.417036 4.367526 2.917194 5.235761 6.044513 6.675902 1.394259 3.467373 0.000000 4.803908 2.352249 4.028678 4.373627 5.470178 6.154376 4.708460 3.634701 6.511443 6.775943 7.149268 1.395215 4.773111 2.416566 0.000000 4.113250 4.116858 2.096023 1.319896 1.363451 4.568846 4.183155 3.501216 5.230309 3.822142 5.882325 4.505990 2.103318 4.819210 5.201293 0.000000 6.901181 4.197934 5.274698 5.885698 6.120531 7.710261 6.480382 5.107225 7.656194 8.279329 8.892742 2.814218 5.447718 2.441782 2.434269 6.319680 0.000000 6.414027 3.708709 4.475973 5.341771 5.314581 6.804616 5.750757 4.296971 6.557689 7.380403 8.066996 2.406340 4.478386 1.393902 2.775921 5.734372 1.401291 0.000000 6.177026 3.638310 5.061964 5.442587 6.168325 7.399713 6.010700 4.810097 7.606978 7.986153 8.457663 2.410731 5.548201 2.787593 1.388850 6.060945 1.404882 2.401054 0.000000 8.376048 5.682081 6.652889 7.227401 7.246472 9.160769 7.959004 6.566390 9.032992 9.697719 10.360957 4.298744 6.679739 3.802472 3.796188 7.526331 1.484530 2.514307 2.517057 0.000000 9.191398 6.535134 7.096360 7.706069 7.309074 9.747947 8.687182 7.207064 9.499045 10.156420 11.053890 5.161533 6.855632 4.392272 4.887797 7.784071 2.513984 3.028588 3.717399 1.404598 0.000000 9.155887 6.496862 7.761184 8.263380 8.504384 10.134034 8.835788 7.546082 10.069116 10.761964 11.228679 5.164488 7.928148 4.896428 4.389743 8.662259 2.513705 3.714434 3.030062 1.404589 2.410034 0.000000 10.566892 7.905328 8.474526 9.051804 8.578293 11.136066 10.076145 8.599558 10.854118 11.537507 12.439425 6.524958 8.188646 5.769374 6.154748 9.072809 3.796099 4.391048 4.892712 2.434271 1.393534 2.783732 0.000000 10.535823 7.873736 9.038217 9.530067 9.616426 11.475708 10.204640 8.885654 11.356815 12.073846 12.595259 6.527318 9.105132 6.162151 5.766910 9.835731 3.795934 4.889717 4.392934 2.434277 2.783723 1.393562 2.409579 0.000000 11.184282 8.501065 9.360591 9.889205 9.656232 11.938419 10.771532 9.359529 11.719966 12.434202 13.159174 7.118079 9.226908 6.536501 6.531702 10.026336 4.303866 5.170054 5.172669 2.819337 2.419137 2.419146 1.395466 1.395443 0.000000 2.020196 2.499485 3.384157 4.008826 5.500272 2.147652 1.093434 2.092401 2.783865 3.488958 2.589115 3.771354 4.478376 4.471390 4.728145 5.196695 6.508609 5.819615 6.015332 7.974509 8.804338 8.740650 10.171535 10.116805 10.772217 0.000000 3.376297 2.078372 2.050515 3.319243 3.880964 2.821441 2.159910 1.088032 2.592638 3.640557 4.132924 2.683137 2.603503 2.676906 4.047896 4.126314 5.076386 4.041396 5.049000 6.476123 7.016469 7.513999 8.392005 8.812535 9.207564 2.430321 0.000000 4.634163 5.348060 4.551618 5.396079 5.653430 2.166587 3.483407 4.068857 1.093496 2.794364 2.672157 6.296782 4.753060 6.267485 7.603669 5.939098 8.700722 7.559998 8.691051 10.054316 10.462884 11.112065 11.803018 12.382623 12.705324 3.707246 3.657488 0.000000 4.080257 4.151788 4.103206 5.142374 5.706833 2.189090 2.715853 3.134016 1.094830 3.480096 2.810475 5.036792 4.550323 5.044752 6.315432 5.940492 7.411853 6.331761 7.375443 8.769912 9.315595 9.720941 10.649625 11.006630 11.435312 2.524609 2.562919 1.768976 0.000000 4.196917 4.138779 3.133250 4.223704 4.222747 2.196516 2.899763 2.801366 1.093457 2.731425 3.473010 4.867044 3.159071 4.671097 6.229048 4.696126 7.109397 5.926800 7.210331 8.430622 8.767747 9.556618 10.107403 10.799230 11.054190 3.322635 2.204939 1.763183 1.774643 0.000000 3.957679 5.596501 4.155176 4.341051 4.796125 2.160170 3.516705 4.297432 2.772211 1.093787 2.674398 6.699658 4.448610 6.971455 7.835518 4.683482 9.265239 8.298797 9.031400 10.668108 11.073371 11.759077 12.445620 13.059401 13.381067 4.281931 4.478091 2.603876 3.792388 3.080400 0.000000 2.655320 4.703407 3.392226 3.120381 4.271214 2.190157 2.809207 3.650259 3.480654 1.092649 2.788864 5.882517 4.071213 6.449169 6.812469 3.685799 8.523729 7.770430 8.072204 9.954251 10.479065 10.961457 11.859793 12.287773 12.705531 3.753892 4.246690 3.802300 4.339363 3.743790 1.764780 0.000000 3.455242 4.439179 2.563303 2.826235 3.063877 2.202243 2.935943 3.117289 2.750747 1.091053 3.474329 5.357943 2.728303 5.554230 6.492970 3.052182 7.765964 6.817314 7.597320 9.128856 9.467229 10.272352 10.829153 11.539417 11.798545 3.925797 3.371289 3.130069 3.751986 2.512381 1.759153 1.772575 0.000000 2.621927 4.995241 4.845775 4.903819 6.426530 2.189619 2.731419 4.242188 3.470650 2.764574 1.092516 6.364514 5.816915 7.094532 7.229935 5.877278 9.174970 8.479174 8.589390 10.658272 11.414914 11.471201 12.803733 12.854023 13.475970 2.918898 4.711849 3.698510 3.805372 4.340007 3.029047 2.606233 3.800660 0.000000 3.949661 5.804890 5.319426 5.673676 6.662773 2.174054 3.454969 4.757761 2.745270 2.718865 1.093527 7.068531 5.973868 7.496415 8.148888 6.441126 9.789844 8.882177 9.433077 11.243540 11.862633 12.162605 13.245282 13.514891 14.021869 3.612366 4.863301 2.456623 3.185585 3.717732 2.430339 3.119587 3.706475 1.769006 0.000000 3.319930 4.830717 5.084601 5.576607 6.875061 2.187557 2.722515 4.097750 2.741495 3.467930 1.094573 6.099019 5.970940 6.644553 7.086366 6.601846 8.808985 8.007297 8.371729 10.261458 11.027476 11.045742 12.394193 12.410916 13.039385 2.359436 4.206766 2.977478 2.602370 3.786351 3.685848 3.801972 4.341440 1.771953 1.771001 0.000000 0.971148 2.923565 2.568057 2.067399 4.180872 2.836512 1.963951 2.529146 4.162180 2.863030 3.548491 4.140081 3.804551 5.088391 4.780197 3.268849 6.812904 6.347960 6.105327 8.260249 8.992418 9.104956 10.362157 10.459544 11.036626 2.811688 3.545176 4.958289 4.599250 4.340692 3.889131 2.357421 3.111139 3.199304 4.428997 4.102547 0.000000 4.934287 3.802433 2.131320 3.240058 2.153389 4.176148 4.028036 2.848611 3.816666 4.098363 5.711470 3.842971 1.078079 3.281679 5.073600 3.160630 5.382241 4.218477 5.718766 6.543242 6.612889 7.838974 7.921521 8.970410 9.013603 4.708377 2.484863 4.550282 4.285981 2.835019 4.778249 4.741423 3.207683 6.255088 6.168084 6.126933 4.618923 0.000000 5.084870 2.754922 3.031127 4.246623 4.189108 4.891166 4.106994 2.679209 4.467387 5.519824 6.212123 2.166202 3.015374 1.081305 3.406500 4.737760 3.409358 2.139527 3.868551 4.653295 5.042164 5.807143 6.391645 7.011326 7.268355 4.252606 2.084187 5.440174 4.304521 3.800437 6.351214 6.083161 4.989588 6.765851 6.926929 6.207115 5.096652 2.559116 0.000000 4.478967 2.536899 4.332484 4.411552 5.877771 6.210903 4.685519 3.901604 6.794052 6.819759 7.045792 2.142736 5.277398 3.391944 1.083541 5.361907 3.419134 3.859325 2.156297 4.671762 5.820345 5.071117 7.029793 6.422801 7.294691 4.683407 4.524804 7.876406 6.621103 6.650581 7.898004 6.699753 6.663999 6.970543 8.091720 6.986314 4.478284 5.732116 4.296943 0.000000 4.716882 4.995498 3.136850 2.099227 2.155543 5.370647 5.024494 4.489084 6.156560 4.450849 6.566305 5.372867 3.144581 5.764613 5.890324 1.078806 7.039608 6.587652 6.701572 8.174010 8.402545 9.268099 9.635913 10.398194 10.571132 6.054822 5.180424 6.798301 6.914064 5.674770 5.228851 4.110208 3.758322 6.425568 7.084863 7.355162 3.784175 4.173330 5.763386 5.937054 0.000000 7.225959 4.587821 5.062390 6.029407 5.636519 7.316708 6.427992 4.956412 6.866653 7.860827 8.625792 3.379847 4.808389 2.134157 3.859426 6.272826 2.156202 1.083759 3.390126 2.729278 2.783047 3.995427 4.048277 4.961105 4.989448 6.505251 4.509742 7.795103 6.637701 6.135745 8.702281 8.357000 7.224000 9.135249 9.359872 8.566696 7.153660 4.335806 2.435070 4.942786 7.142965 0.000000 6.843152 4.486393 5.956240 6.170017 6.999749 8.285113 6.840451 5.735564 8.589510 8.849123 9.273812 3.385578 6.489178 3.871034 2.134566 6.776023 2.160013 3.389889 1.083712 2.733224 3.999570 2.785621 4.965627 4.051539 4.993689 6.823203 6.061159 9.679290 8.353336 8.234286 9.914656 8.843822 8.492009 9.318506 10.281055 9.176441 6.755912 6.731719 4.952119 2.468863 7.302331 4.297347 0.000000 8.861305 6.288231 6.516030 7.169343 6.514657 9.228973 8.288855 6.766274 8.922301 9.536017 10.605476 4.973923 6.107288 4.041848 4.952253 7.122452 2.724863 2.778868 3.992204 2.157847 1.084041 3.396366 2.144761 3.867573 3.396294 8.502212 6.522789 9.843026 8.825754 8.113125 10.409706 9.906114 8.776318 11.007335 11.353380 10.653552 8.606750 5.807816 4.530512 5.939957 7.756650 2.338696 4.478758 0.000000 8.799589 6.217654 7.755310 8.212399 8.735314 9.940226 8.563181 7.395246 9.967346 10.656353 10.924182 4.979722 8.101768 4.963434 4.042586 8.758198 2.724721 3.989628 2.779150 2.158075 3.396551 1.084095 3.867644 2.144641 3.396231 8.379230 7.440003 11.030741 9.562448 9.563856 11.674309 10.801875 10.267287 11.110437 11.901355 10.680296 8.822744 8.082107 5.935505 4.564243 9.367203 4.475275 2.339011 4.299176 0.000000 11.249413 8.630962 8.966063 9.554672 8.838357 11.677560 10.711366 9.201065 11.326097 11.994713 13.036367 7.272284 8.529328 6.406331 7.018087 9.443381 4.660173 5.056213 5.816293 3.411836 2.147397 3.868134 1.084441 3.394860 2.154083 10.866761 8.942110 12.228649 11.174774 10.509600 12.859925 12.355123 11.219294 13.437537 13.790829 13.038149 10.997517 8.205663 6.910466 7.922349 9.978251 4.550992 5.948658 2.461455 4.952076 0.000000 11.198335 8.579272 9.899885 10.353352 10.575308 12.248572 10.925450 9.672998 12.170388 12.901582 13.298973 7.275940 10.050800 7.026495 6.405607 10.722287 4.659837 5.813124 5.057397 3.411783 3.868130 2.147331 3.394926 1.084443 2.154157 10.773640 9.634342 13.207940 11.771579 11.669436 13.902369 13.080617 12.417875 13.522377 14.247760 13.064114 11.162635 9.945083 7.906887 6.945861 11.264731 5.944020 4.553228 4.952007 2.461076 4.295086 0.000000 12.265522 9.585132 10.417574 10.933817 10.636594 13.011290 11.853912 10.437338 12.768381 13.495551 14.237402 8.202224 10.244391 7.604421 7.599964 11.028758 5.388011 6.229656 6.232290 3.903482 3.402303 3.402388 2.156196 2.156291 1.084145 11.850767 10.270536 13.742548 12.478251 12.086505 14.435139 13.770829 12.842160 14.559649 15.094273 14.111965 12.109547 10.012710 8.309551 8.337546 11.543824 5.986188 5.990493 4.290847 4.290837 2.485876 2.486174 0.000000 C20H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N: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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713259 0.0908044 0.0865534 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354083766 -1091.03354084 1 1.086274709683e+03 -6.798048039580e+03 2.490885981343e+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. 14949 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.55D+02 1.23D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 4.37D+01 1.14D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 3.21D-01 7.28D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 1.48D-03 3.99D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 3.09D-06 1.18D-04. 126 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 5.18D-09 7.74D-06. 45 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 7.47D-12 1.66D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 9.15D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 894 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 386.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 467.394 15.521 355.081 9.807 42.492 338.389 459.152 16.543 375.546 10.702 53.153 361.376 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT159596.300S Sat Jul 3 15:38:07 2021 2.16572187e-01 1.71452267e-01 2.04567743e+00 4.67393752e+02 1.55210792e+01 3.55080935e+02 9.80659483e+00 4.24920000e+01 3.38388508e+02 -0.0010 -0.0005 0.0009 5.0896 5.3676 8.2874 16.2181 28.4622 48.1382 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 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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/CONF59/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 CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.8978360481 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 -0.0539019663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772194 0.000000 2.997610 2.357619 0.000000 2.865273 2.993185 1.365074 0.000000 4.873742 4.406271 2.190045 2.259448 0.000000 2.487874 3.810541 3.179271 3.719206 4.740142 0.000000 1.430400 2.373740 2.510716 3.033915 4.544139 1.560054 0.000000 2.449111 1.420659 1.459182 2.468853 3.610972 2.629290 1.540020 0.000000 3.821249 4.262423 3.626265 4.563189 4.995356 1.538810 2.539644 3.001729 0.000000 2.995442 4.564614 3.149385 3.315030 4.059392 1.539098 2.586438 3.304576 2.515853 0.000000 2.950810 4.825898 4.610603 4.958324 6.203632 1.541458 2.486120 3.902827 2.503671 2.500646 0.000000 4.123934 1.387158 2.953516 3.653290 4.578153 5.013749 3.689676 2.424323 5.209291 5.680518 6.130740 0.000000 4.277506 3.451201 1.344924 2.213533 1.325191 3.919725 3.637483 2.526673 3.972961 3.637890 5.445930 3.660568 0.000000 5.105559 2.461292 3.260010 4.250274 4.484250 5.417036 4.367526 2.917194 5.235761 6.044513 6.675902 1.394259 3.467373 0.000000 4.803908 2.352249 4.028678 4.373627 5.470178 6.154376 4.708460 3.634701 6.511443 6.775943 7.149268 1.395215 4.773111 2.416566 0.000000 4.113250 4.116858 2.096023 1.319896 1.363451 4.568846 4.183155 3.501216 5.230309 3.822142 5.882325 4.505990 2.103318 4.819210 5.201293 0.000000 6.901181 4.197934 5.274698 5.885698 6.120531 7.710261 6.480382 5.107225 7.656194 8.279329 8.892742 2.814218 5.447718 2.441782 2.434269 6.319680 0.000000 6.414027 3.708709 4.475973 5.341771 5.314581 6.804616 5.750757 4.296971 6.557689 7.380403 8.066996 2.406340 4.478386 1.393902 2.775921 5.734372 1.401291 0.000000 6.177026 3.638310 5.061964 5.442587 6.168325 7.399713 6.010700 4.810097 7.606978 7.986153 8.457663 2.410731 5.548201 2.787593 1.388850 6.060945 1.404882 2.401054 0.000000 8.376048 5.682081 6.652889 7.227401 7.246472 9.160769 7.959004 6.566390 9.032992 9.697719 10.360957 4.298744 6.679739 3.802472 3.796188 7.526331 1.484530 2.514307 2.517057 0.000000 9.191398 6.535134 7.096360 7.706069 7.309074 9.747947 8.687182 7.207064 9.499045 10.156420 11.053890 5.161533 6.855632 4.392272 4.887797 7.784071 2.513984 3.028588 3.717399 1.404598 0.000000 9.155887 6.496862 7.761184 8.263380 8.504384 10.134034 8.835788 7.546082 10.069116 10.761964 11.228679 5.164488 7.928148 4.896428 4.389743 8.662259 2.513705 3.714434 3.030062 1.404589 2.410034 0.000000 10.566892 7.905328 8.474526 9.051804 8.578293 11.136066 10.076145 8.599558 10.854118 11.537507 12.439425 6.524958 8.188646 5.769374 6.154748 9.072809 3.796099 4.391048 4.892712 2.434271 1.393534 2.783732 0.000000 10.535823 7.873736 9.038217 9.530067 9.616426 11.475708 10.204640 8.885654 11.356815 12.073846 12.595259 6.527318 9.105132 6.162151 5.766910 9.835731 3.795934 4.889717 4.392934 2.434277 2.783723 1.393562 2.409579 0.000000 11.184282 8.501065 9.360591 9.889205 9.656232 11.938419 10.771532 9.359529 11.719966 12.434202 13.159174 7.118079 9.226908 6.536501 6.531702 10.026336 4.303866 5.170054 5.172669 2.819337 2.419137 2.419146 1.395466 1.395443 0.000000 2.020196 2.499485 3.384157 4.008826 5.500272 2.147652 1.093434 2.092401 2.783865 3.488958 2.589115 3.771354 4.478376 4.471390 4.728145 5.196695 6.508609 5.819615 6.015332 7.974509 8.804338 8.740650 10.171535 10.116805 10.772217 0.000000 3.376297 2.078372 2.050515 3.319243 3.880964 2.821441 2.159910 1.088032 2.592638 3.640557 4.132924 2.683137 2.603503 2.676906 4.047896 4.126314 5.076386 4.041396 5.049000 6.476123 7.016469 7.513999 8.392005 8.812535 9.207564 2.430321 0.000000 4.634163 5.348060 4.551618 5.396079 5.653430 2.166587 3.483407 4.068857 1.093496 2.794364 2.672157 6.296782 4.753060 6.267485 7.603669 5.939098 8.700722 7.559998 8.691051 10.054316 10.462884 11.112065 11.803018 12.382623 12.705324 3.707246 3.657488 0.000000 4.080257 4.151788 4.103206 5.142374 5.706833 2.189090 2.715853 3.134016 1.094830 3.480096 2.810475 5.036792 4.550323 5.044752 6.315432 5.940492 7.411853 6.331761 7.375443 8.769912 9.315595 9.720941 10.649625 11.006630 11.435312 2.524609 2.562919 1.768976 0.000000 4.196917 4.138779 3.133250 4.223704 4.222747 2.196516 2.899763 2.801366 1.093457 2.731425 3.473010 4.867044 3.159071 4.671097 6.229048 4.696126 7.109397 5.926800 7.210331 8.430622 8.767747 9.556618 10.107403 10.799230 11.054190 3.322635 2.204939 1.763183 1.774643 0.000000 3.957679 5.596501 4.155176 4.341051 4.796125 2.160170 3.516705 4.297432 2.772211 1.093787 2.674398 6.699658 4.448610 6.971455 7.835518 4.683482 9.265239 8.298797 9.031400 10.668108 11.073371 11.759077 12.445620 13.059401 13.381067 4.281931 4.478091 2.603876 3.792388 3.080400 0.000000 2.655320 4.703407 3.392226 3.120381 4.271214 2.190157 2.809207 3.650259 3.480654 1.092649 2.788864 5.882517 4.071213 6.449169 6.812469 3.685799 8.523729 7.770430 8.072204 9.954251 10.479065 10.961457 11.859793 12.287773 12.705531 3.753892 4.246690 3.802300 4.339363 3.743790 1.764780 0.000000 3.455242 4.439179 2.563303 2.826235 3.063877 2.202243 2.935943 3.117289 2.750747 1.091053 3.474329 5.357943 2.728303 5.554230 6.492970 3.052182 7.765964 6.817314 7.597320 9.128856 9.467229 10.272352 10.829153 11.539417 11.798545 3.925797 3.371289 3.130069 3.751986 2.512381 1.759153 1.772575 0.000000 2.621927 4.995241 4.845775 4.903819 6.426530 2.189619 2.731419 4.242188 3.470650 2.764574 1.092516 6.364514 5.816915 7.094532 7.229935 5.877278 9.174970 8.479174 8.589390 10.658272 11.414914 11.471201 12.803733 12.854023 13.475970 2.918898 4.711849 3.698510 3.805372 4.340007 3.029047 2.606233 3.800660 0.000000 3.949661 5.804890 5.319426 5.673676 6.662773 2.174054 3.454969 4.757761 2.745270 2.718865 1.093527 7.068531 5.973868 7.496415 8.148888 6.441126 9.789844 8.882177 9.433077 11.243540 11.862633 12.162605 13.245282 13.514891 14.021869 3.612366 4.863301 2.456623 3.185585 3.717732 2.430339 3.119587 3.706475 1.769006 0.000000 3.319930 4.830717 5.084601 5.576607 6.875061 2.187557 2.722515 4.097750 2.741495 3.467930 1.094573 6.099019 5.970940 6.644553 7.086366 6.601846 8.808985 8.007297 8.371729 10.261458 11.027476 11.045742 12.394193 12.410916 13.039385 2.359436 4.206766 2.977478 2.602370 3.786351 3.685848 3.801972 4.341440 1.771953 1.771001 0.000000 0.971148 2.923565 2.568057 2.067399 4.180872 2.836512 1.963951 2.529146 4.162180 2.863030 3.548491 4.140081 3.804551 5.088391 4.780197 3.268849 6.812904 6.347960 6.105327 8.260249 8.992418 9.104956 10.362157 10.459544 11.036626 2.811688 3.545176 4.958289 4.599250 4.340692 3.889131 2.357421 3.111139 3.199304 4.428997 4.102547 0.000000 4.934287 3.802433 2.131320 3.240058 2.153389 4.176148 4.028036 2.848611 3.816666 4.098363 5.711470 3.842971 1.078079 3.281679 5.073600 3.160630 5.382241 4.218477 5.718766 6.543242 6.612889 7.838974 7.921521 8.970410 9.013603 4.708377 2.484863 4.550282 4.285981 2.835019 4.778249 4.741423 3.207683 6.255088 6.168084 6.126933 4.618923 0.000000 5.084870 2.754922 3.031127 4.246623 4.189108 4.891166 4.106994 2.679209 4.467387 5.519824 6.212123 2.166202 3.015374 1.081305 3.406500 4.737760 3.409358 2.139527 3.868551 4.653295 5.042164 5.807143 6.391645 7.011326 7.268355 4.252606 2.084187 5.440174 4.304521 3.800437 6.351214 6.083161 4.989588 6.765851 6.926929 6.207115 5.096652 2.559116 0.000000 4.478967 2.536899 4.332484 4.411552 5.877771 6.210903 4.685519 3.901604 6.794052 6.819759 7.045792 2.142736 5.277398 3.391944 1.083541 5.361907 3.419134 3.859325 2.156297 4.671762 5.820345 5.071117 7.029793 6.422801 7.294691 4.683407 4.524804 7.876406 6.621103 6.650581 7.898004 6.699753 6.663999 6.970543 8.091720 6.986314 4.478284 5.732116 4.296943 0.000000 4.716882 4.995498 3.136850 2.099227 2.155543 5.370647 5.024494 4.489084 6.156560 4.450849 6.566305 5.372867 3.144581 5.764613 5.890324 1.078806 7.039608 6.587652 6.701572 8.174010 8.402545 9.268099 9.635913 10.398194 10.571132 6.054822 5.180424 6.798301 6.914064 5.674770 5.228851 4.110208 3.758322 6.425568 7.084863 7.355162 3.784175 4.173330 5.763386 5.937054 0.000000 7.225959 4.587821 5.062390 6.029407 5.636519 7.316708 6.427992 4.956412 6.866653 7.860827 8.625792 3.379847 4.808389 2.134157 3.859426 6.272826 2.156202 1.083759 3.390126 2.729278 2.783047 3.995427 4.048277 4.961105 4.989448 6.505251 4.509742 7.795103 6.637701 6.135745 8.702281 8.357000 7.224000 9.135249 9.359872 8.566696 7.153660 4.335806 2.435070 4.942786 7.142965 0.000000 6.843152 4.486393 5.956240 6.170017 6.999749 8.285113 6.840451 5.735564 8.589510 8.849123 9.273812 3.385578 6.489178 3.871034 2.134566 6.776023 2.160013 3.389889 1.083712 2.733224 3.999570 2.785621 4.965627 4.051539 4.993689 6.823203 6.061159 9.679290 8.353336 8.234286 9.914656 8.843822 8.492009 9.318506 10.281055 9.176441 6.755912 6.731719 4.952119 2.468863 7.302331 4.297347 0.000000 8.861305 6.288231 6.516030 7.169343 6.514657 9.228973 8.288855 6.766274 8.922301 9.536017 10.605476 4.973923 6.107288 4.041848 4.952253 7.122452 2.724863 2.778868 3.992204 2.157847 1.084041 3.396366 2.144761 3.867573 3.396294 8.502212 6.522789 9.843026 8.825754 8.113125 10.409706 9.906114 8.776318 11.007335 11.353380 10.653552 8.606750 5.807816 4.530512 5.939957 7.756650 2.338696 4.478758 0.000000 8.799589 6.217654 7.755310 8.212399 8.735314 9.940226 8.563181 7.395246 9.967346 10.656353 10.924182 4.979722 8.101768 4.963434 4.042586 8.758198 2.724721 3.989628 2.779150 2.158075 3.396551 1.084095 3.867644 2.144641 3.396231 8.379230 7.440003 11.030741 9.562448 9.563856 11.674309 10.801875 10.267287 11.110437 11.901355 10.680296 8.822744 8.082107 5.935505 4.564243 9.367203 4.475275 2.339011 4.299176 0.000000 11.249413 8.630962 8.966063 9.554672 8.838357 11.677560 10.711366 9.201065 11.326097 11.994713 13.036367 7.272284 8.529328 6.406331 7.018087 9.443381 4.660173 5.056213 5.816293 3.411836 2.147397 3.868134 1.084441 3.394860 2.154083 10.866761 8.942110 12.228649 11.174774 10.509600 12.859925 12.355123 11.219294 13.437537 13.790829 13.038149 10.997517 8.205663 6.910466 7.922349 9.978251 4.550992 5.948658 2.461455 4.952076 0.000000 11.198335 8.579272 9.899885 10.353352 10.575308 12.248572 10.925450 9.672998 12.170388 12.901582 13.298973 7.275940 10.050800 7.026495 6.405607 10.722287 4.659837 5.813124 5.057397 3.411783 3.868130 2.147331 3.394926 1.084443 2.154157 10.773640 9.634342 13.207940 11.771579 11.669436 13.902369 13.080617 12.417875 13.522377 14.247760 13.064114 11.162635 9.945083 7.906887 6.945861 11.264731 5.944020 4.553228 4.952007 2.461076 4.295086 0.000000 12.265522 9.585132 10.417574 10.933817 10.636594 13.011290 11.853912 10.437338 12.768381 13.495551 14.237402 8.202224 10.244391 7.604421 7.599964 11.028758 5.388011 6.229656 6.232290 3.903482 3.402303 3.402388 2.156196 2.156291 1.084145 11.850767 10.270536 13.742548 12.478251 12.086505 14.435139 13.770829 12.842160 14.559649 15.094273 14.111965 12.109547 10.012710 8.309551 8.337546 11.543824 5.986188 5.990493 4.290847 4.290837 2.485876 2.486174 0.000000 C20H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N: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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713259 0.0908044 0.0865534 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354083751 -1091.03354084 1 1.086274709536e+03 -6.798048039952e+03 2.490885981862e+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. PT1157.100S Sat Jul 3 15:39:24 2021 GINC-CIBELES2-305 PAULAPLA 03-Jul-2021 0 Wavefunction bitertanol_RR CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0335408 RMSD=3.037e-09 Dipole=0.2067431,-0.1058071,2.0511358 Quadrupole=6.5698557,-9.2241299,2.6542742,-1.406299,-9.995486,-1.5974109 PG=C01 [X(C20H23N3O2)] 0 -3.6565931732 -1.1061482404 -1.6196275441 0 -1.0688474015 -1.1359260217 -0.6257749311 0 -2.0606157877 0.9430624687 -0.1232120431 0 -2.3920035726 1.4504028047 -1.3464106388 0 -1.9504591572 3.1175045745 0.113354581 0 -4.6434867051 -0.7481768593 0.6359021745 0 -3.4061006749 -1.1747905946 -0.2130056174 0 -2.0732816253 -0.4912413276 0.1447863697 0 -4.2991814955 -0.800518347 2.1347850541 0 -5.1711565733 0.6517906296 0.2746849799 0 -5.7518826543 -1.7794440466 0.3460060625 0 0.2665161094 -0.858448788 -0.3727552344 0 -1.8040801704 1.9524863329 0.7277128623 0 0.7572135863 -0.3818973097 0.8421823813 0 1.1433489877 -1.1232501428 -1.4252145195 0 -2.3136563571 2.753145352 -1.1493122288 0 3.0299770605 -0.4363462871 -0.0488187517 0 2.1276712986 -0.1754024708 0.9910703447 0 2.5071222258 -0.9187529475 -1.2602643636 0 4.4870308073 -0.2096545645 0.1227457529 0 4.9650965206 0.8769898313 0.873448073 0 5.4256531564 -1.0762411702 -0.461108486 0 6.3328992155 1.08763888 1.0367877449 0 6.7934248709 -0.8636282983 -0.2998282183 0 7.2542603231 0.2188465837 0.4505986039 0 -3.2259179073 -2.2316767279 0.0017602093 0 -1.8848807885 -0.604610322 1.2103684713 0 -5.2126596136 -0.6898065341 2.7255753068 0 -3.8384211698 -1.7563792468 2.4043802154 0 -3.6196150985 0.0045719278 2.4274760734 0 -6.1079953694 0.8301558688 0.8103057685 0 -5.3794519469 0.7381811641 -0.7944415574 0 -4.4797331698 1.4466083085 0.5585768299 0 -6.0207632212 -1.7866001868 -0.7128821765 0 -6.6493229251 -1.5365109391 0.9216664283 0 -5.4323868684 -2.7885007722 0.6249618485 0 -3.5197390679 -0.1888792015 -1.9077524269 0 -1.5243040802 1.7925283028 1.7564955157 0 0.1016167682 -0.1821566818 1.6785540172 0 0.7437152856 -1.4800114427 -2.3670614158 0 -2.5200992023 3.4607566869 -1.937024579 0 2.4949038079 0.1774086488 1.9477306276 0 3.1700073346 -1.1132667294 -2.0952368919 0 4.2627626305 1.5729318667 1.3178992746 0 5.0841709821 -1.9334306103 -1.0302110877 0 6.6788818074 1.936846346 1.615712551 0 7.4994736436 -1.5496643801 -0.7546527824 0 8.3183470588 0.383650584 0.5768119633 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N: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/CONF59/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 CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.8978360481 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 -0.0539019663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772194 0.000000 2.997610 2.357619 0.000000 2.865273 2.993185 1.365074 0.000000 4.873742 4.406271 2.190045 2.259448 0.000000 2.487874 3.810541 3.179271 3.719206 4.740142 0.000000 1.430400 2.373740 2.510716 3.033915 4.544139 1.560054 0.000000 2.449111 1.420659 1.459182 2.468853 3.610972 2.629290 1.540020 0.000000 3.821249 4.262423 3.626265 4.563189 4.995356 1.538810 2.539644 3.001729 0.000000 2.995442 4.564614 3.149385 3.315030 4.059392 1.539098 2.586438 3.304576 2.515853 0.000000 2.950810 4.825898 4.610603 4.958324 6.203632 1.541458 2.486120 3.902827 2.503671 2.500646 0.000000 4.123934 1.387158 2.953516 3.653290 4.578153 5.013749 3.689676 2.424323 5.209291 5.680518 6.130740 0.000000 4.277506 3.451201 1.344924 2.213533 1.325191 3.919725 3.637483 2.526673 3.972961 3.637890 5.445930 3.660568 0.000000 5.105559 2.461292 3.260010 4.250274 4.484250 5.417036 4.367526 2.917194 5.235761 6.044513 6.675902 1.394259 3.467373 0.000000 4.803908 2.352249 4.028678 4.373627 5.470178 6.154376 4.708460 3.634701 6.511443 6.775943 7.149268 1.395215 4.773111 2.416566 0.000000 4.113250 4.116858 2.096023 1.319896 1.363451 4.568846 4.183155 3.501216 5.230309 3.822142 5.882325 4.505990 2.103318 4.819210 5.201293 0.000000 6.901181 4.197934 5.274698 5.885698 6.120531 7.710261 6.480382 5.107225 7.656194 8.279329 8.892742 2.814218 5.447718 2.441782 2.434269 6.319680 0.000000 6.414027 3.708709 4.475973 5.341771 5.314581 6.804616 5.750757 4.296971 6.557689 7.380403 8.066996 2.406340 4.478386 1.393902 2.775921 5.734372 1.401291 0.000000 6.177026 3.638310 5.061964 5.442587 6.168325 7.399713 6.010700 4.810097 7.606978 7.986153 8.457663 2.410731 5.548201 2.787593 1.388850 6.060945 1.404882 2.401054 0.000000 8.376048 5.682081 6.652889 7.227401 7.246472 9.160769 7.959004 6.566390 9.032992 9.697719 10.360957 4.298744 6.679739 3.802472 3.796188 7.526331 1.484530 2.514307 2.517057 0.000000 9.191398 6.535134 7.096360 7.706069 7.309074 9.747947 8.687182 7.207064 9.499045 10.156420 11.053890 5.161533 6.855632 4.392272 4.887797 7.784071 2.513984 3.028588 3.717399 1.404598 0.000000 9.155887 6.496862 7.761184 8.263380 8.504384 10.134034 8.835788 7.546082 10.069116 10.761964 11.228679 5.164488 7.928148 4.896428 4.389743 8.662259 2.513705 3.714434 3.030062 1.404589 2.410034 0.000000 10.566892 7.905328 8.474526 9.051804 8.578293 11.136066 10.076145 8.599558 10.854118 11.537507 12.439425 6.524958 8.188646 5.769374 6.154748 9.072809 3.796099 4.391048 4.892712 2.434271 1.393534 2.783732 0.000000 10.535823 7.873736 9.038217 9.530067 9.616426 11.475708 10.204640 8.885654 11.356815 12.073846 12.595259 6.527318 9.105132 6.162151 5.766910 9.835731 3.795934 4.889717 4.392934 2.434277 2.783723 1.393562 2.409579 0.000000 11.184282 8.501065 9.360591 9.889205 9.656232 11.938419 10.771532 9.359529 11.719966 12.434202 13.159174 7.118079 9.226908 6.536501 6.531702 10.026336 4.303866 5.170054 5.172669 2.819337 2.419137 2.419146 1.395466 1.395443 0.000000 2.020196 2.499485 3.384157 4.008826 5.500272 2.147652 1.093434 2.092401 2.783865 3.488958 2.589115 3.771354 4.478376 4.471390 4.728145 5.196695 6.508609 5.819615 6.015332 7.974509 8.804338 8.740650 10.171535 10.116805 10.772217 0.000000 3.376297 2.078372 2.050515 3.319243 3.880964 2.821441 2.159910 1.088032 2.592638 3.640557 4.132924 2.683137 2.603503 2.676906 4.047896 4.126314 5.076386 4.041396 5.049000 6.476123 7.016469 7.513999 8.392005 8.812535 9.207564 2.430321 0.000000 4.634163 5.348060 4.551618 5.396079 5.653430 2.166587 3.483407 4.068857 1.093496 2.794364 2.672157 6.296782 4.753060 6.267485 7.603669 5.939098 8.700722 7.559998 8.691051 10.054316 10.462884 11.112065 11.803018 12.382623 12.705324 3.707246 3.657488 0.000000 4.080257 4.151788 4.103206 5.142374 5.706833 2.189090 2.715853 3.134016 1.094830 3.480096 2.810475 5.036792 4.550323 5.044752 6.315432 5.940492 7.411853 6.331761 7.375443 8.769912 9.315595 9.720941 10.649625 11.006630 11.435312 2.524609 2.562919 1.768976 0.000000 4.196917 4.138779 3.133250 4.223704 4.222747 2.196516 2.899763 2.801366 1.093457 2.731425 3.473010 4.867044 3.159071 4.671097 6.229048 4.696126 7.109397 5.926800 7.210331 8.430622 8.767747 9.556618 10.107403 10.799230 11.054190 3.322635 2.204939 1.763183 1.774643 0.000000 3.957679 5.596501 4.155176 4.341051 4.796125 2.160170 3.516705 4.297432 2.772211 1.093787 2.674398 6.699658 4.448610 6.971455 7.835518 4.683482 9.265239 8.298797 9.031400 10.668108 11.073371 11.759077 12.445620 13.059401 13.381067 4.281931 4.478091 2.603876 3.792388 3.080400 0.000000 2.655320 4.703407 3.392226 3.120381 4.271214 2.190157 2.809207 3.650259 3.480654 1.092649 2.788864 5.882517 4.071213 6.449169 6.812469 3.685799 8.523729 7.770430 8.072204 9.954251 10.479065 10.961457 11.859793 12.287773 12.705531 3.753892 4.246690 3.802300 4.339363 3.743790 1.764780 0.000000 3.455242 4.439179 2.563303 2.826235 3.063877 2.202243 2.935943 3.117289 2.750747 1.091053 3.474329 5.357943 2.728303 5.554230 6.492970 3.052182 7.765964 6.817314 7.597320 9.128856 9.467229 10.272352 10.829153 11.539417 11.798545 3.925797 3.371289 3.130069 3.751986 2.512381 1.759153 1.772575 0.000000 2.621927 4.995241 4.845775 4.903819 6.426530 2.189619 2.731419 4.242188 3.470650 2.764574 1.092516 6.364514 5.816915 7.094532 7.229935 5.877278 9.174970 8.479174 8.589390 10.658272 11.414914 11.471201 12.803733 12.854023 13.475970 2.918898 4.711849 3.698510 3.805372 4.340007 3.029047 2.606233 3.800660 0.000000 3.949661 5.804890 5.319426 5.673676 6.662773 2.174054 3.454969 4.757761 2.745270 2.718865 1.093527 7.068531 5.973868 7.496415 8.148888 6.441126 9.789844 8.882177 9.433077 11.243540 11.862633 12.162605 13.245282 13.514891 14.021869 3.612366 4.863301 2.456623 3.185585 3.717732 2.430339 3.119587 3.706475 1.769006 0.000000 3.319930 4.830717 5.084601 5.576607 6.875061 2.187557 2.722515 4.097750 2.741495 3.467930 1.094573 6.099019 5.970940 6.644553 7.086366 6.601846 8.808985 8.007297 8.371729 10.261458 11.027476 11.045742 12.394193 12.410916 13.039385 2.359436 4.206766 2.977478 2.602370 3.786351 3.685848 3.801972 4.341440 1.771953 1.771001 0.000000 0.971148 2.923565 2.568057 2.067399 4.180872 2.836512 1.963951 2.529146 4.162180 2.863030 3.548491 4.140081 3.804551 5.088391 4.780197 3.268849 6.812904 6.347960 6.105327 8.260249 8.992418 9.104956 10.362157 10.459544 11.036626 2.811688 3.545176 4.958289 4.599250 4.340692 3.889131 2.357421 3.111139 3.199304 4.428997 4.102547 0.000000 4.934287 3.802433 2.131320 3.240058 2.153389 4.176148 4.028036 2.848611 3.816666 4.098363 5.711470 3.842971 1.078079 3.281679 5.073600 3.160630 5.382241 4.218477 5.718766 6.543242 6.612889 7.838974 7.921521 8.970410 9.013603 4.708377 2.484863 4.550282 4.285981 2.835019 4.778249 4.741423 3.207683 6.255088 6.168084 6.126933 4.618923 0.000000 5.084870 2.754922 3.031127 4.246623 4.189108 4.891166 4.106994 2.679209 4.467387 5.519824 6.212123 2.166202 3.015374 1.081305 3.406500 4.737760 3.409358 2.139527 3.868551 4.653295 5.042164 5.807143 6.391645 7.011326 7.268355 4.252606 2.084187 5.440174 4.304521 3.800437 6.351214 6.083161 4.989588 6.765851 6.926929 6.207115 5.096652 2.559116 0.000000 4.478967 2.536899 4.332484 4.411552 5.877771 6.210903 4.685519 3.901604 6.794052 6.819759 7.045792 2.142736 5.277398 3.391944 1.083541 5.361907 3.419134 3.859325 2.156297 4.671762 5.820345 5.071117 7.029793 6.422801 7.294691 4.683407 4.524804 7.876406 6.621103 6.650581 7.898004 6.699753 6.663999 6.970543 8.091720 6.986314 4.478284 5.732116 4.296943 0.000000 4.716882 4.995498 3.136850 2.099227 2.155543 5.370647 5.024494 4.489084 6.156560 4.450849 6.566305 5.372867 3.144581 5.764613 5.890324 1.078806 7.039608 6.587652 6.701572 8.174010 8.402545 9.268099 9.635913 10.398194 10.571132 6.054822 5.180424 6.798301 6.914064 5.674770 5.228851 4.110208 3.758322 6.425568 7.084863 7.355162 3.784175 4.173330 5.763386 5.937054 0.000000 7.225959 4.587821 5.062390 6.029407 5.636519 7.316708 6.427992 4.956412 6.866653 7.860827 8.625792 3.379847 4.808389 2.134157 3.859426 6.272826 2.156202 1.083759 3.390126 2.729278 2.783047 3.995427 4.048277 4.961105 4.989448 6.505251 4.509742 7.795103 6.637701 6.135745 8.702281 8.357000 7.224000 9.135249 9.359872 8.566696 7.153660 4.335806 2.435070 4.942786 7.142965 0.000000 6.843152 4.486393 5.956240 6.170017 6.999749 8.285113 6.840451 5.735564 8.589510 8.849123 9.273812 3.385578 6.489178 3.871034 2.134566 6.776023 2.160013 3.389889 1.083712 2.733224 3.999570 2.785621 4.965627 4.051539 4.993689 6.823203 6.061159 9.679290 8.353336 8.234286 9.914656 8.843822 8.492009 9.318506 10.281055 9.176441 6.755912 6.731719 4.952119 2.468863 7.302331 4.297347 0.000000 8.861305 6.288231 6.516030 7.169343 6.514657 9.228973 8.288855 6.766274 8.922301 9.536017 10.605476 4.973923 6.107288 4.041848 4.952253 7.122452 2.724863 2.778868 3.992204 2.157847 1.084041 3.396366 2.144761 3.867573 3.396294 8.502212 6.522789 9.843026 8.825754 8.113125 10.409706 9.906114 8.776318 11.007335 11.353380 10.653552 8.606750 5.807816 4.530512 5.939957 7.756650 2.338696 4.478758 0.000000 8.799589 6.217654 7.755310 8.212399 8.735314 9.940226 8.563181 7.395246 9.967346 10.656353 10.924182 4.979722 8.101768 4.963434 4.042586 8.758198 2.724721 3.989628 2.779150 2.158075 3.396551 1.084095 3.867644 2.144641 3.396231 8.379230 7.440003 11.030741 9.562448 9.563856 11.674309 10.801875 10.267287 11.110437 11.901355 10.680296 8.822744 8.082107 5.935505 4.564243 9.367203 4.475275 2.339011 4.299176 0.000000 11.249413 8.630962 8.966063 9.554672 8.838357 11.677560 10.711366 9.201065 11.326097 11.994713 13.036367 7.272284 8.529328 6.406331 7.018087 9.443381 4.660173 5.056213 5.816293 3.411836 2.147397 3.868134 1.084441 3.394860 2.154083 10.866761 8.942110 12.228649 11.174774 10.509600 12.859925 12.355123 11.219294 13.437537 13.790829 13.038149 10.997517 8.205663 6.910466 7.922349 9.978251 4.550992 5.948658 2.461455 4.952076 0.000000 11.198335 8.579272 9.899885 10.353352 10.575308 12.248572 10.925450 9.672998 12.170388 12.901582 13.298973 7.275940 10.050800 7.026495 6.405607 10.722287 4.659837 5.813124 5.057397 3.411783 3.868130 2.147331 3.394926 1.084443 2.154157 10.773640 9.634342 13.207940 11.771579 11.669436 13.902369 13.080617 12.417875 13.522377 14.247760 13.064114 11.162635 9.945083 7.906887 6.945861 11.264731 5.944020 4.553228 4.952007 2.461076 4.295086 0.000000 12.265522 9.585132 10.417574 10.933817 10.636594 13.011290 11.853912 10.437338 12.768381 13.495551 14.237402 8.202224 10.244391 7.604421 7.599964 11.028758 5.388011 6.229656 6.232290 3.903482 3.402303 3.402388 2.156196 2.156291 1.084145 11.850767 10.270536 13.742548 12.478251 12.086505 14.435139 13.770829 12.842160 14.559649 15.094273 14.111965 12.109547 10.012710 8.309551 8.337546 11.543824 5.986188 5.990493 4.290847 4.290837 2.485876 2.486174 0.000000 C20H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N: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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713259 0.0908044 0.0865534 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.07D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 8.17D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.03354083751 -1091.03354084 1 1.086274709536e+03 -6.798048039952e+03 2.490885981862e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830119088 LenY= 2829610006 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5919 270.01 0.7364 0.000 90 91 0.69921 -1090.86479142 2 Singlet-A 4.6968 263.98 0.0069 0.000 88 91 0.23689 89 91 0.14143 90 92 0.63529 3 Singlet-A 4.8587 255.18 0.0055 0.000 88 91 0.17758 89 91 -0.32184 90 94 0.58267 4 Singlet-A 4.9520 250.37 0.0035 0.000 90 93 0.68692 5 Singlet-A 5.4661 226.83 0.0424 0.000 87 94 -0.20218 88 91 0.10019 89 91 0.53278 90 92 -0.15066 90 94 0.29054 90 95 0.18013 6 Singlet-A 5.5841 222.03 0.0098 0.000 88 91 -0.30891 89 91 -0.11655 90 92 0.13856 90 95 0.54561 90 96 0.21405 7 Singlet-A 5.6499 219.45 0.0964 0.000 87 92 -0.21286 88 91 0.49583 90 92 -0.16567 90 94 -0.21696 90 95 0.31200 8 Singlet-A 5.6986 217.57 0.0070 0.000 87 91 0.52321 90 96 -0.13532 90 97 0.42229 9 Singlet-A 5.8110 213.36 0.0208 0.000 88 92 -0.11474 89 92 0.65813 89 94 0.12617 90 97 0.15391 10 Singlet-A 5.8993 210.17 0.0128 0.000 87 91 -0.32994 88 92 -0.30426 89 92 -0.11828 89 94 -0.30443 90 96 -0.24285 90 97 0.33376 PT67918.100S Sat Jul 3 16:50:17 2021 GINC-CIBELES2-305 PAULAPLA 03-Jul-2021 0 Electronic spectrum bitertanol_RR CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0335408 RMSD=1.991e-09 PG=C01 [X(C20H23N3O2)] 0 -3.6565931732 -1.1061482404 -1.6196275441 0 -1.0688474015 -1.1359260217 -0.6257749311 0 -2.0606157877 0.9430624687 -0.1232120431 0 -2.3920035726 1.4504028047 -1.3464106388 0 -1.9504591572 3.1175045745 0.113354581 0 -4.6434867051 -0.7481768593 0.6359021745 0 -3.4061006749 -1.1747905946 -0.2130056174 0 -2.0732816253 -0.4912413276 0.1447863697 0 -4.2991814955 -0.800518347 2.1347850541 0 -5.1711565733 0.6517906296 0.2746849799 0 -5.7518826543 -1.7794440466 0.3460060625 0 0.2665161094 -0.858448788 -0.3727552344 0 -1.8040801704 1.9524863329 0.7277128623 0 0.7572135863 -0.3818973097 0.8421823813 0 1.1433489877 -1.1232501428 -1.4252145195 0 -2.3136563571 2.753145352 -1.1493122288 0 3.0299770605 -0.4363462871 -0.0488187517 0 2.1276712986 -0.1754024708 0.9910703447 0 2.5071222258 -0.9187529475 -1.2602643636 0 4.4870308073 -0.2096545645 0.1227457529 0 4.9650965206 0.8769898313 0.873448073 0 5.4256531564 -1.0762411702 -0.461108486 0 6.3328992155 1.08763888 1.0367877449 0 6.7934248709 -0.8636282983 -0.2998282183 0 7.2542603231 0.2188465837 0.4505986039 0 -3.2259179073 -2.2316767279 0.0017602093 0 -1.8848807885 -0.604610322 1.2103684713 0 -5.2126596136 -0.6898065341 2.7255753068 0 -3.8384211698 -1.7563792468 2.4043802154 0 -3.6196150985 0.0045719278 2.4274760734 0 -6.1079953694 0.8301558688 0.8103057685 0 -5.3794519469 0.7381811641 -0.7944415574 0 -4.4797331698 1.4466083085 0.5585768299 0 -6.0207632212 -1.7866001868 -0.7128821765 0 -6.6493229251 -1.5365109391 0.9216664283 0 -5.4323868684 -2.7885007722 0.6249618485 0 -3.5197390679 -0.1888792015 -1.9077524269 0 -1.5243040802 1.7925283028 1.7564955157 0 0.1016167682 -0.1821566818 1.6785540172 0 0.7437152856 -1.4800114427 -2.3670614158 0 -2.5200992023 3.4607566869 -1.937024579 0 2.4949038079 0.1774086488 1.9477306276 0 3.1700073346 -1.1132667294 -2.0952368919 0 4.2627626305 1.5729318667 1.3178992746 0 5.0841709821 -1.9334306103 -1.0302110877 0 6.6788818074 1.936846346 1.615712551 0 7.4994736436 -1.5496643801 -0.7546527824 0 8.3183470588 0.383650584 0.5768119633 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N: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/CONF59/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 CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1332 A 1182 A 1182 1703 1332 90 90 2129.8978360481 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 -0.0539019663 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.772194 0.000000 2.997610 2.357619 0.000000 2.865273 2.993185 1.365074 0.000000 4.873742 4.406271 2.190045 2.259448 0.000000 2.487874 3.810541 3.179271 3.719206 4.740142 0.000000 1.430400 2.373740 2.510716 3.033915 4.544139 1.560054 0.000000 2.449111 1.420659 1.459182 2.468853 3.610972 2.629290 1.540020 0.000000 3.821249 4.262423 3.626265 4.563189 4.995356 1.538810 2.539644 3.001729 0.000000 2.995442 4.564614 3.149385 3.315030 4.059392 1.539098 2.586438 3.304576 2.515853 0.000000 2.950810 4.825898 4.610603 4.958324 6.203632 1.541458 2.486120 3.902827 2.503671 2.500646 0.000000 4.123934 1.387158 2.953516 3.653290 4.578153 5.013749 3.689676 2.424323 5.209291 5.680518 6.130740 0.000000 4.277506 3.451201 1.344924 2.213533 1.325191 3.919725 3.637483 2.526673 3.972961 3.637890 5.445930 3.660568 0.000000 5.105559 2.461292 3.260010 4.250274 4.484250 5.417036 4.367526 2.917194 5.235761 6.044513 6.675902 1.394259 3.467373 0.000000 4.803908 2.352249 4.028678 4.373627 5.470178 6.154376 4.708460 3.634701 6.511443 6.775943 7.149268 1.395215 4.773111 2.416566 0.000000 4.113250 4.116858 2.096023 1.319896 1.363451 4.568846 4.183155 3.501216 5.230309 3.822142 5.882325 4.505990 2.103318 4.819210 5.201293 0.000000 6.901181 4.197934 5.274698 5.885698 6.120531 7.710261 6.480382 5.107225 7.656194 8.279329 8.892742 2.814218 5.447718 2.441782 2.434269 6.319680 0.000000 6.414027 3.708709 4.475973 5.341771 5.314581 6.804616 5.750757 4.296971 6.557689 7.380403 8.066996 2.406340 4.478386 1.393902 2.775921 5.734372 1.401291 0.000000 6.177026 3.638310 5.061964 5.442587 6.168325 7.399713 6.010700 4.810097 7.606978 7.986153 8.457663 2.410731 5.548201 2.787593 1.388850 6.060945 1.404882 2.401054 0.000000 8.376048 5.682081 6.652889 7.227401 7.246472 9.160769 7.959004 6.566390 9.032992 9.697719 10.360957 4.298744 6.679739 3.802472 3.796188 7.526331 1.484530 2.514307 2.517057 0.000000 9.191398 6.535134 7.096360 7.706069 7.309074 9.747947 8.687182 7.207064 9.499045 10.156420 11.053890 5.161533 6.855632 4.392272 4.887797 7.784071 2.513984 3.028588 3.717399 1.404598 0.000000 9.155887 6.496862 7.761184 8.263380 8.504384 10.134034 8.835788 7.546082 10.069116 10.761964 11.228679 5.164488 7.928148 4.896428 4.389743 8.662259 2.513705 3.714434 3.030062 1.404589 2.410034 0.000000 10.566892 7.905328 8.474526 9.051804 8.578293 11.136066 10.076145 8.599558 10.854118 11.537507 12.439425 6.524958 8.188646 5.769374 6.154748 9.072809 3.796099 4.391048 4.892712 2.434271 1.393534 2.783732 0.000000 10.535823 7.873736 9.038217 9.530067 9.616426 11.475708 10.204640 8.885654 11.356815 12.073846 12.595259 6.527318 9.105132 6.162151 5.766910 9.835731 3.795934 4.889717 4.392934 2.434277 2.783723 1.393562 2.409579 0.000000 11.184282 8.501065 9.360591 9.889205 9.656232 11.938419 10.771532 9.359529 11.719966 12.434202 13.159174 7.118079 9.226908 6.536501 6.531702 10.026336 4.303866 5.170054 5.172669 2.819337 2.419137 2.419146 1.395466 1.395443 0.000000 2.020196 2.499485 3.384157 4.008826 5.500272 2.147652 1.093434 2.092401 2.783865 3.488958 2.589115 3.771354 4.478376 4.471390 4.728145 5.196695 6.508609 5.819615 6.015332 7.974509 8.804338 8.740650 10.171535 10.116805 10.772217 0.000000 3.376297 2.078372 2.050515 3.319243 3.880964 2.821441 2.159910 1.088032 2.592638 3.640557 4.132924 2.683137 2.603503 2.676906 4.047896 4.126314 5.076386 4.041396 5.049000 6.476123 7.016469 7.513999 8.392005 8.812535 9.207564 2.430321 0.000000 4.634163 5.348060 4.551618 5.396079 5.653430 2.166587 3.483407 4.068857 1.093496 2.794364 2.672157 6.296782 4.753060 6.267485 7.603669 5.939098 8.700722 7.559998 8.691051 10.054316 10.462884 11.112065 11.803018 12.382623 12.705324 3.707246 3.657488 0.000000 4.080257 4.151788 4.103206 5.142374 5.706833 2.189090 2.715853 3.134016 1.094830 3.480096 2.810475 5.036792 4.550323 5.044752 6.315432 5.940492 7.411853 6.331761 7.375443 8.769912 9.315595 9.720941 10.649625 11.006630 11.435312 2.524609 2.562919 1.768976 0.000000 4.196917 4.138779 3.133250 4.223704 4.222747 2.196516 2.899763 2.801366 1.093457 2.731425 3.473010 4.867044 3.159071 4.671097 6.229048 4.696126 7.109397 5.926800 7.210331 8.430622 8.767747 9.556618 10.107403 10.799230 11.054190 3.322635 2.204939 1.763183 1.774643 0.000000 3.957679 5.596501 4.155176 4.341051 4.796125 2.160170 3.516705 4.297432 2.772211 1.093787 2.674398 6.699658 4.448610 6.971455 7.835518 4.683482 9.265239 8.298797 9.031400 10.668108 11.073371 11.759077 12.445620 13.059401 13.381067 4.281931 4.478091 2.603876 3.792388 3.080400 0.000000 2.655320 4.703407 3.392226 3.120381 4.271214 2.190157 2.809207 3.650259 3.480654 1.092649 2.788864 5.882517 4.071213 6.449169 6.812469 3.685799 8.523729 7.770430 8.072204 9.954251 10.479065 10.961457 11.859793 12.287773 12.705531 3.753892 4.246690 3.802300 4.339363 3.743790 1.764780 0.000000 3.455242 4.439179 2.563303 2.826235 3.063877 2.202243 2.935943 3.117289 2.750747 1.091053 3.474329 5.357943 2.728303 5.554230 6.492970 3.052182 7.765964 6.817314 7.597320 9.128856 9.467229 10.272352 10.829153 11.539417 11.798545 3.925797 3.371289 3.130069 3.751986 2.512381 1.759153 1.772575 0.000000 2.621927 4.995241 4.845775 4.903819 6.426530 2.189619 2.731419 4.242188 3.470650 2.764574 1.092516 6.364514 5.816915 7.094532 7.229935 5.877278 9.174970 8.479174 8.589390 10.658272 11.414914 11.471201 12.803733 12.854023 13.475970 2.918898 4.711849 3.698510 3.805372 4.340007 3.029047 2.606233 3.800660 0.000000 3.949661 5.804890 5.319426 5.673676 6.662773 2.174054 3.454969 4.757761 2.745270 2.718865 1.093527 7.068531 5.973868 7.496415 8.148888 6.441126 9.789844 8.882177 9.433077 11.243540 11.862633 12.162605 13.245282 13.514891 14.021869 3.612366 4.863301 2.456623 3.185585 3.717732 2.430339 3.119587 3.706475 1.769006 0.000000 3.319930 4.830717 5.084601 5.576607 6.875061 2.187557 2.722515 4.097750 2.741495 3.467930 1.094573 6.099019 5.970940 6.644553 7.086366 6.601846 8.808985 8.007297 8.371729 10.261458 11.027476 11.045742 12.394193 12.410916 13.039385 2.359436 4.206766 2.977478 2.602370 3.786351 3.685848 3.801972 4.341440 1.771953 1.771001 0.000000 0.971148 2.923565 2.568057 2.067399 4.180872 2.836512 1.963951 2.529146 4.162180 2.863030 3.548491 4.140081 3.804551 5.088391 4.780197 3.268849 6.812904 6.347960 6.105327 8.260249 8.992418 9.104956 10.362157 10.459544 11.036626 2.811688 3.545176 4.958289 4.599250 4.340692 3.889131 2.357421 3.111139 3.199304 4.428997 4.102547 0.000000 4.934287 3.802433 2.131320 3.240058 2.153389 4.176148 4.028036 2.848611 3.816666 4.098363 5.711470 3.842971 1.078079 3.281679 5.073600 3.160630 5.382241 4.218477 5.718766 6.543242 6.612889 7.838974 7.921521 8.970410 9.013603 4.708377 2.484863 4.550282 4.285981 2.835019 4.778249 4.741423 3.207683 6.255088 6.168084 6.126933 4.618923 0.000000 5.084870 2.754922 3.031127 4.246623 4.189108 4.891166 4.106994 2.679209 4.467387 5.519824 6.212123 2.166202 3.015374 1.081305 3.406500 4.737760 3.409358 2.139527 3.868551 4.653295 5.042164 5.807143 6.391645 7.011326 7.268355 4.252606 2.084187 5.440174 4.304521 3.800437 6.351214 6.083161 4.989588 6.765851 6.926929 6.207115 5.096652 2.559116 0.000000 4.478967 2.536899 4.332484 4.411552 5.877771 6.210903 4.685519 3.901604 6.794052 6.819759 7.045792 2.142736 5.277398 3.391944 1.083541 5.361907 3.419134 3.859325 2.156297 4.671762 5.820345 5.071117 7.029793 6.422801 7.294691 4.683407 4.524804 7.876406 6.621103 6.650581 7.898004 6.699753 6.663999 6.970543 8.091720 6.986314 4.478284 5.732116 4.296943 0.000000 4.716882 4.995498 3.136850 2.099227 2.155543 5.370647 5.024494 4.489084 6.156560 4.450849 6.566305 5.372867 3.144581 5.764613 5.890324 1.078806 7.039608 6.587652 6.701572 8.174010 8.402545 9.268099 9.635913 10.398194 10.571132 6.054822 5.180424 6.798301 6.914064 5.674770 5.228851 4.110208 3.758322 6.425568 7.084863 7.355162 3.784175 4.173330 5.763386 5.937054 0.000000 7.225959 4.587821 5.062390 6.029407 5.636519 7.316708 6.427992 4.956412 6.866653 7.860827 8.625792 3.379847 4.808389 2.134157 3.859426 6.272826 2.156202 1.083759 3.390126 2.729278 2.783047 3.995427 4.048277 4.961105 4.989448 6.505251 4.509742 7.795103 6.637701 6.135745 8.702281 8.357000 7.224000 9.135249 9.359872 8.566696 7.153660 4.335806 2.435070 4.942786 7.142965 0.000000 6.843152 4.486393 5.956240 6.170017 6.999749 8.285113 6.840451 5.735564 8.589510 8.849123 9.273812 3.385578 6.489178 3.871034 2.134566 6.776023 2.160013 3.389889 1.083712 2.733224 3.999570 2.785621 4.965627 4.051539 4.993689 6.823203 6.061159 9.679290 8.353336 8.234286 9.914656 8.843822 8.492009 9.318506 10.281055 9.176441 6.755912 6.731719 4.952119 2.468863 7.302331 4.297347 0.000000 8.861305 6.288231 6.516030 7.169343 6.514657 9.228973 8.288855 6.766274 8.922301 9.536017 10.605476 4.973923 6.107288 4.041848 4.952253 7.122452 2.724863 2.778868 3.992204 2.157847 1.084041 3.396366 2.144761 3.867573 3.396294 8.502212 6.522789 9.843026 8.825754 8.113125 10.409706 9.906114 8.776318 11.007335 11.353380 10.653552 8.606750 5.807816 4.530512 5.939957 7.756650 2.338696 4.478758 0.000000 8.799589 6.217654 7.755310 8.212399 8.735314 9.940226 8.563181 7.395246 9.967346 10.656353 10.924182 4.979722 8.101768 4.963434 4.042586 8.758198 2.724721 3.989628 2.779150 2.158075 3.396551 1.084095 3.867644 2.144641 3.396231 8.379230 7.440003 11.030741 9.562448 9.563856 11.674309 10.801875 10.267287 11.110437 11.901355 10.680296 8.822744 8.082107 5.935505 4.564243 9.367203 4.475275 2.339011 4.299176 0.000000 11.249413 8.630962 8.966063 9.554672 8.838357 11.677560 10.711366 9.201065 11.326097 11.994713 13.036367 7.272284 8.529328 6.406331 7.018087 9.443381 4.660173 5.056213 5.816293 3.411836 2.147397 3.868134 1.084441 3.394860 2.154083 10.866761 8.942110 12.228649 11.174774 10.509600 12.859925 12.355123 11.219294 13.437537 13.790829 13.038149 10.997517 8.205663 6.910466 7.922349 9.978251 4.550992 5.948658 2.461455 4.952076 0.000000 11.198335 8.579272 9.899885 10.353352 10.575308 12.248572 10.925450 9.672998 12.170388 12.901582 13.298973 7.275940 10.050800 7.026495 6.405607 10.722287 4.659837 5.813124 5.057397 3.411783 3.868130 2.147331 3.394926 1.084443 2.154157 10.773640 9.634342 13.207940 11.771579 11.669436 13.902369 13.080617 12.417875 13.522377 14.247760 13.064114 11.162635 9.945083 7.906887 6.945861 11.264731 5.944020 4.553228 4.952007 2.461076 4.295086 0.000000 12.265522 9.585132 10.417574 10.933817 10.636594 13.011290 11.853912 10.437338 12.768381 13.495551 14.237402 8.202224 10.244391 7.604421 7.599964 11.028758 5.388011 6.229656 6.232290 3.903482 3.402303 3.402388 2.156196 2.156291 1.084145 11.850767 10.270536 13.742548 12.478251 12.086505 14.435139 13.770829 12.842160 14.559649 15.094273 14.111965 12.109547 10.012710 8.309551 8.337546 11.543824 5.986188 5.990493 4.290847 4.290837 2.485876 2.486174 0.000000 C20H23N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N: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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5713259 0.0908044 0.0865534 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1182 RedAO= T EigKep= 1.31D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.12D-07 NBFU= 1177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1291 1291 1291 1291 1291 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.04012705463 -1091.10619476032 -0.066067705694 -1091.10623205492 -0.000037294601 -1091.10646956178 -0.000237506859 -1091.10649735826 -0.000027796484 -1091.10650223045 -0.000004872185 -1091.10650246154 -0.000000231091 -1091.10650249757 -0.000000036027 -1091.10650249907 -0.000000001503 -1091.10650249936 -0.000000000286 -1091.10650249921 0.000000000148 -1091.10650250 11 1.085938467244e+03 -6.798128105492e+03 2.491229328033e+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. PT49160.200S Sat Jul 3 17:41:35 2021 GINC-CIBELES2-305 PAULAPLA 03-Jul-2021 0 Single Point bitertanol_RR CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.1065025 RMSD=5.812e-09 Dipole=0.1778326,-0.1447344,1.9843733 Quadrupole=6.0825453,-8.8515714,2.7690261,-1.2158763,-9.6559983,-1.5481752 PG=C01 [X(C20H23N3O2)] 0 -3.6565931732 -1.1061482404 -1.6196275441 0 -1.0688474015 -1.1359260217 -0.6257749311 0 -2.0606157877 0.9430624687 -0.1232120431 0 -2.3920035726 1.4504028047 -1.3464106388 0 -1.9504591572 3.1175045745 0.113354581 0 -4.6434867051 -0.7481768593 0.6359021745 0 -3.4061006749 -1.1747905946 -0.2130056174 0 -2.0732816253 -0.4912413276 0.1447863697 0 -4.2991814955 -0.800518347 2.1347850541 0 -5.1711565733 0.6517906296 0.2746849799 0 -5.7518826543 -1.7794440466 0.3460060625 0 0.2665161094 -0.858448788 -0.3727552344 0 -1.8040801704 1.9524863329 0.7277128623 0 0.7572135863 -0.3818973097 0.8421823813 0 1.1433489877 -1.1232501428 -1.4252145195 0 -2.3136563571 2.753145352 -1.1493122288 0 3.0299770605 -0.4363462871 -0.0488187517 0 2.1276712986 -0.1754024708 0.9910703447 0 2.5071222258 -0.9187529475 -1.2602643636 0 4.4870308073 -0.2096545645 0.1227457529 0 4.9650965206 0.8769898313 0.873448073 0 5.4256531564 -1.0762411702 -0.461108486 0 6.3328992155 1.08763888 1.0367877449 0 6.7934248709 -0.8636282983 -0.2998282183 0 7.2542603231 0.2188465837 0.4505986039 0 -3.2259179073 -2.2316767279 0.0017602093 0 -1.8848807885 -0.604610322 1.2103684713 0 -5.2126596136 -0.6898065341 2.7255753068 0 -3.8384211698 -1.7563792468 2.4043802154 0 -3.6196150985 0.0045719278 2.4274760734 0 -6.1079953694 0.8301558688 0.8103057685 0 -5.3794519469 0.7381811641 -0.7944415574 0 -4.4797331698 1.4466083085 0.5585768299 0 -6.0207632212 -1.7866001868 -0.7128821765 0 -6.6493229251 -1.5365109391 0.9216664283 0 -5.4323868684 -2.7885007722 0.6249618485 0 -3.5197390679 -0.1888792015 -1.9077524269 0 -1.5243040802 1.7925283028 1.7564955157 0 0.1016167682 -0.1821566818 1.6785540172 0 0.7437152856 -1.4800114427 -2.3670614158 0 -2.5200992023 3.4607566869 -1.937024579 0 2.4949038079 0.1774086488 1.9477306276 0 3.1700073346 -1.1132667294 -2.0952368919 0 4.2627626305 1.5729318667 1.3178992746 0 5.0841709821 -1.9334306103 -1.0302110877 0 6.6788818074 1.936846346 1.615712551 0 7.4994736436 -1.5496643801 -0.7546527824 0 8.3183470588 0.383650584 0.5768119633