Gaussian 16 GINC-CIBELES28 PAULAPLA Optimization bitertanol_RR CONF40 gas EM64L-G16RevC.01 7-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 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-2508731/Gau-18942.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508731/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/gas/CONF40/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF40 gas 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 1.4022 0.9591 1.3944 1.3597 1.3397 1.4467 1.3425 1.3101 1.3085 1.3487 1.5494 1.5301 1.5354 1.5304 1.5297 1.1027 1.0934 1.0896 1.0917 1.0882 1.0927 1.0905 1.0927 1.0908 1.0933 1.0908 1.3919 1.3893 1.0769 1.3802 1.0821 1.3879 1.0812 1.0787 1.3957 1.3898 1.4746 1.0828 1.0827 1.3946 1.3945 1.3856 1.0829 1.3857 1.083 1.387 1.0822 1.387 1.0822 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 109.2804 120.1035 120.2953 109.6922 130.0116 102.6388 102.9324 113.5661 106.9752 109.9425 108.2168 109.7471 108.2125 113.0102 106.6902 110.8006 116.2353 105.9207 103.7991 110.6042 106.3179 111.5485 113.9747 105.4884 108.9955 111.9445 109.479 112.7604 107.4125 108.2113 106.7675 112.5177 110.3588 111.9616 106.1373 108.2302 107.3352 112.1538 111.997 110.2474 108.2473 106.8425 107.0904 115.3038 125.1371 119.5585 109.9294 123.4333 126.6365 120.1983 119.2603 120.5399 119.3622 122.2397 118.3928 114.8061 121.777 123.4159 117.5442 121.1876 121.2672 121.3242 119.0076 119.652 122.0107 118.3662 119.6149 120.7995 120.8887 118.3118 120.8758 119.5126 119.5914 120.8709 119.5444 119.5672 120.2349 119.6673 120.0945 120.2354 119.6932 120.069 119.471 120.2595 120.2694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 -67.2047 163.8391 51.4888 74.5572 -161.2218 -42.5202 174.7314 -4.9891 179.9897 0.2966 -126.5989 113.6854 -5.8447 53.0239 -66.6919 173.778 -0.1709 179.534 -179.8249 -0.1201 -0.3367 -179.9821 -0.0334 -179.7265 0.2407 179.8796 -52.1482 71.7109 -173.6378 67.1755 -168.9654 -54.3141 -175.5417 -51.6827 62.9687 51.0535 170.0477 -71.2512 -67.5588 51.4353 170.1365 174.5539 -66.452 52.2491 -66.0471 175.6088 56.1158 56.6732 -61.6709 178.8361 175.5376 57.1935 -62.2994 71.6756 -50.2688 -169.4019 -53.9252 -175.8696 64.9974 -171.8152 66.2404 -52.8926 -61.888 60.2184 177.7459 171.0474 -66.8463 50.6812 55.2022 177.3086 -65.1639 -179.3196 1.1361 0.4176 -179.1267 179.1877 -1.659 -0.5217 178.6315 -0.0868 -178.6179 179.4517 0.9205 0.3058 -178.651 -178.8801 2.1631 -0.1326 178.3892 -179.7725 -1.2506 0.022 178.9661 179.6615 -1.3943 137.5413 -42.3642 -42.0851 138.0094 179.9995 -1.6392 -0.0926 178.2687 179.8538 -1.674 -0.054 178.4182 0.1647 179.502 -178.1954 1.142 0.1294 179.5712 -178.3424 1.0994 -0.0881 179.8581 -179.4226 0.5235 -0.0574 179.9964 -179.4972 0.5567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2137.6122422352 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= 1.76D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 7.73D-07 NBFU= 684 Berny optimization. local minimum Step number 29 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00277 0.00355 0.00385 0.00418 0.00600 0.01048 0.01106 0.01331 0.01791 0.01832 0.01844 0.02175 0.02181 0.02217 0.02218 0.02225 0.02227 0.02232 0.02240 0.02249 0.02251 0.02260 0.02263 0.02265 0.02269 0.02271 0.02291 0.02612 0.02616 0.02783 0.04177 0.04636 0.05001 0.05300 0.05341 0.05448 0.05513 0.05563 0.05638 0.05682 0.05746 0.05971 0.06257 0.06836 0.07183 0.08082 0.08898 0.14569 0.14952 0.15501 0.15631 0.15750 0.15857 0.15981 0.15995 0.15996 0.15997 0.15999 0.15999 0.16000 0.16000 0.16007 0.16011 0.16014 0.16033 0.16081 0.16111 0.16186 0.16311 0.16782 0.18697 0.20449 0.21995 0.22000 0.22002 0.22284 0.22783 0.23332 0.23545 0.23686 0.24502 0.24981 0.25004 0.25342 0.26747 0.29140 0.29341 0.30022 0.30452 0.32336 0.33519 0.34180 0.34334 0.34451 0.34517 0.34624 0.34701 0.34737 0.34747 0.34784 0.35034 0.35209 0.35470 0.35638 0.35651 0.35666 0.35692 0.35731 0.35744 0.35750 0.35787 0.36180 0.36342 0.37003 0.37533 0.41646 0.42684 0.43058 0.43087 0.43155 0.45438 0.46248 0.46869 0.46890 0.47271 0.47641 0.47892 0.48225 0.49019 0.49253 0.51108 0.52336 0.55365 0.56068 0.59635 0.61098 0.67840 -2.90994452e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 2.69308 1.82105 2.68003 2.61156 2.57391 2.75123 2.55745 2.49752 2.49424 2.57524 2.93016 2.91224 2.91595 2.90998 2.91249 2.07735 2.06083 2.06134 2.06679 2.05966 2.06249 2.06601 2.06915 2.06480 2.07034 2.06575 2.63765 2.63410 2.03465 2.62121 2.04739 2.63561 2.04294 2.03941 2.65338 2.64297 2.80282 2.04824 2.04830 2.65090 2.65086 2.63133 2.04887 2.63143 2.04904 2.63481 2.04919 2.63477 2.04923 2.04853 1.87942 2.10166 2.10104 1.91246 2.26922 1.78742 1.79766 1.96765 1.86048 1.91620 1.89612 1.91647 1.90527 1.90140 1.91741 1.91371 2.04443 1.86820 1.81379 1.93006 1.82399 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1.88150 1.95414 1.94687 1.91281 1.89645 1.87538 1.87514 2.00901 2.17783 2.09634 1.92123 2.14091 2.22091 2.09407 2.07565 2.11344 2.07857 2.12409 2.08046 2.00598 2.12406 2.15312 2.05277 2.11426 2.11615 2.11608 2.07960 2.08724 2.12851 2.06876 2.08580 2.10981 2.10999 2.06339 2.11006 2.08462 2.08821 2.11023 2.08488 2.08779 2.09896 2.08873 2.09543 2.09877 2.08897 2.09540 2.08496 2.09911 2.09911 -2.93571 1.08648 -0.89646 1.24591 -2.88115 -0.80259 3.09811 -0.04002 -3.10950 0.00213 -2.20930 2.02066 -0.10376 0.96916 -1.08406 3.07470 0.00077 -3.12424 3.10861 -0.01641 -0.00442 -3.14024 -0.00322 3.12084 0.00492 3.14063 -0.90164 1.28728 -2.96965 1.17729 -2.91697 -0.89072 -3.04434 -0.85542 1.17084 0.91017 2.98859 -1.21952 -1.14794 0.93048 3.00555 3.05272 -1.15205 0.92302 -1.04319 -3.13722 1.06119 1.08176 -1.01228 -3.09705 -3.11190 1.07725 -1.00753 1.21986 -0.90971 -2.98408 -0.95282 -3.08239 1.12642 -3.02974 1.12388 -0.95050 -0.99045 1.12244 -3.07977 3.11181 -1.05849 1.02249 1.05589 -3.11441 -1.03343 -3.13238 0.01627 0.00593 -3.12861 3.13002 -0.02370 -0.00795 3.12152 -0.00128 -3.11809 3.13310 0.01629 0.00551 -3.11940 -3.12427 0.03401 -0.00120 3.11550 -3.13917 -0.02246 -0.00094 3.12381 3.13702 -0.02142 2.42304 -0.71784 -0.71480 2.42752 3.14029 -0.02774 -0.00200 3.11315 3.14061 -0.02669 -0.00028 3.11560 0.00271 3.13308 -3.11239 0.01798 0.00187 3.13303 -3.11397 0.01719 -0.00109 3.14007 -3.13141 0.00974 -0.00118 3.14085 -3.13230 0.00973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000875 0.000198 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.836885e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4251 0.9637 1.4182 1.382 1.3621 1.4559 1.3533 1.3216 1.3199 1.3628 1.5506 1.5411 1.5431 1.5399 1.5412 1.0993 1.0905 1.0908 1.0937 1.0899 1.0914 1.0933 1.0949 1.0926 1.0956 1.0931 1.3958 1.3939 1.0767 1.3871 1.0834 1.3947 1.0811 1.0792 1.4041 1.3986 1.4832 1.0839 1.0839 1.4028 1.4028 1.3924 1.0842 1.3925 1.0843 1.3943 1.0844 1.3943 1.0844 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 107.683 120.4164 120.3805 109.5756 130.0166 102.4114 102.9982 112.7383 106.5974 109.7901 108.6396 109.8057 109.164 108.942 109.8595 109.6473 117.1371 107.0401 103.9224 110.5843 104.5071 111.2655 114.369 105.8781 110.354 111.032 109.1356 112.4583 108.1194 108.6809 107.2551 110.8752 110.1302 111.2222 108.4049 108.3015 107.8021 111.9642 111.5479 109.5958 108.6592 107.4507 107.4376 115.1078 124.7804 120.1115 110.0796 122.6642 127.2484 119.9815 118.9256 121.0916 119.0936 121.7007 119.2022 114.9346 121.7004 123.3641 117.6154 121.1376 121.2466 121.2423 119.1528 119.5899 121.9543 118.5315 119.5073 120.8831 120.8936 118.2234 120.8974 119.4399 119.6454 120.9074 119.455 119.6214 120.2618 119.6757 120.0594 120.2505 119.6893 120.0575 119.4594 120.2704 120.2702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -168.1985 62.2562 -51.3587 71.3953 -165.07 -45.977 177.4985 -2.303 -178.1593 0.123 -126.5784 115.7843 -5.9398 55.535 -62.1023 176.1736 0.0436 -179.0074 178.1086 -0.9424 -0.2544 -179.9223 -0.1846 178.8117 0.283 179.9447 -51.6644 73.7506 -170.1534 67.4484 -167.1366 -51.0406 -174.433 -49.018 67.078 52.1436 171.228 -69.8795 -65.7755 53.309 172.2015 174.9035 -66.0121 52.8804 -59.7716 -179.7507 60.8004 61.977 -58.0022 -177.4511 -178.301 61.7198 -57.729 69.8923 -52.1234 -170.9767 -54.5932 -176.6089 64.5378 -173.5924 64.3918 -54.4614 -56.7507 64.3062 -176.4585 178.2926 -60.6504 58.5848 60.4975 -178.4455 -59.2103 -179.4713 0.9327 0.3402 -179.2558 179.3361 -1.3584 -0.456 178.8494 -0.0736 -178.6538 179.5135 0.9333 0.3158 -178.7281 -179.0072 1.9489 -0.0691 178.505 -179.8617 -1.2875 -0.0538 178.9811 179.7385 -1.2266 138.8289 -41.1299 -40.9561 139.0851 179.9254 -1.5896 -0.1148 178.3703 179.9441 -1.5295 -0.0157 178.5107 0.155 179.5121 -178.327 1.0301 0.1068 179.5091 -178.4172 0.9851 -0.0622 179.9128 -179.4168 0.5582 -0.0674 179.9576 -179.4675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0533715050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 2.702417 0.000000 2.852954 2.336056 0.000000 4.060693 3.416237 1.339650 0.000000 4.180583 4.166378 2.170711 2.240127 0.000000 2.462800 3.767035 3.176164 3.709331 4.783146 0.000000 1.402217 2.341617 2.496263 3.481433 4.355060 1.549405 0.000000 2.353362 1.394444 1.446673 2.417196 3.585803 2.614610 1.529717 0.000000 2.958282 4.524313 3.128686 3.412772 4.063609 1.530103 2.576344 3.269958 0.000000 2.972008 4.788361 4.590925 5.230413 6.089368 1.535370 2.479335 3.891564 2.483427 0.000000 3.781456 4.215737 3.671986 3.786447 5.445989 1.530379 2.521948 3.008972 2.503119 2.483582 0.000000 4.048422 1.359661 3.008959 3.757945 4.609840 4.929295 3.617994 2.386431 5.640486 6.035170 5.095165 0.000000 2.980463 2.998222 1.342464 2.192920 1.308521 3.957925 3.235206 2.528320 3.574801 5.202020 4.770062 3.664829 0.000000 4.817228 2.324656 4.272710 5.101352 5.665402 6.044539 4.611242 3.620212 6.836744 6.972481 6.291528 1.391943 4.693971 0.000000 4.967024 2.439895 3.129081 3.361041 4.562575 5.354596 4.321974 2.861321 5.915490 6.645434 5.214086 1.389280 3.943898 2.403235 0.000000 4.639650 4.286448 2.068624 1.310146 1.348704 4.590231 4.395835 3.455360 3.915084 6.042819 4.880719 4.589166 2.078741 5.819589 4.202712 0.000000 6.839857 4.161949 5.399206 5.701123 6.509101 7.596230 6.386373 5.066805 8.261688 8.743641 7.470439 2.805979 5.927878 2.419923 2.429541 6.336612 0.000000 6.174524 3.602914 5.299992 5.916028 6.513835 7.274160 5.902944 4.783958 8.037711 8.261754 7.361951 2.403152 5.715451 1.380204 2.771584 6.572082 1.395734 0.000000 6.294357 3.677609 4.440389 4.518311 5.592810 6.720219 5.684472 4.245249 7.281300 7.993749 6.476134 2.397323 5.125600 2.756482 1.387877 5.210675 1.389806 2.381949 0.000000 8.310637 5.636158 6.782991 6.960769 7.729340 9.031678 7.852099 6.517681 9.680199 10.188668 8.821017 4.280601 7.268818 3.772627 3.781195 7.514288 1.474626 2.500845 2.496703 0.000000 9.093540 6.478115 7.227249 7.203910 7.862923 9.736891 8.644605 7.210568 10.216187 11.003570 9.492966 5.134396 7.628630 4.836896 4.382344 7.582764 2.495062 3.667112 3.033534 1.394575 0.000000 9.112881 6.447588 7.882010 8.152918 8.971804 9.873430 8.649869 7.434108 10.664002 10.912128 9.635865 5.139698 8.403793 4.380609 4.850713 8.788538 2.496072 3.038653 3.665433 1.394468 2.394576 0.000000 10.467836 7.841206 8.602969 8.533314 9.169640 11.098560 10.014216 8.586528 11.585467 12.358463 10.804369 6.490534 8.986645 6.100472 5.747653 8.874454 3.770238 4.841820 4.380339 2.418228 1.385563 2.767238 0.000000 10.484628 7.816085 9.160468 9.349292 10.136982 11.219232 10.019129 8.775588 11.982951 12.277657 10.931228 6.494848 9.653599 5.744896 6.112999 9.925358 3.770996 4.384339 4.840317 2.418213 2.767158 1.385720 2.395993 0.000000 11.105633 8.435433 9.485441 9.523358 10.230939 11.784039 10.641889 9.292975 12.409429 12.951078 11.470405 7.080265 9.918745 6.488570 6.496416 9.969180 4.274299 5.137599 5.135085 2.799674 2.403988 2.404114 1.387048 1.387030 0.000000 2.068901 2.464585 3.374783 4.320839 5.356796 2.133996 1.102704 2.088221 3.480951 2.599005 2.728123 3.641490 4.190380 4.445881 4.464600 5.348390 6.304567 5.723361 5.739727 7.745444 8.675042 8.388280 10.011390 9.764273 10.507417 0.000000 3.299114 2.063942 2.032996 2.419262 4.163143 2.790538 2.150408 1.093357 3.565295 4.124901 2.581497 2.606697 3.330259 3.915078 2.659050 3.675801 4.956028 4.900239 3.978688 6.341249 7.009292 7.243705 8.353311 8.551833 9.049763 2.429420 0.000000 2.613301 4.636581 3.289448 3.815918 3.854010 2.185072 2.787632 3.573029 1.089601 2.804692 3.466748 5.830369 3.329339 6.920489 6.263910 4.065574 8.516789 8.173073 7.634460 9.954271 10.495097 10.943965 11.875772 12.274728 12.706625 3.759506 4.142760 0.000000 3.913660 5.559785 4.156851 4.246420 4.935924 2.155708 3.503399 4.278735 1.091706 2.636523 2.786286 6.660829 4.597880 7.871734 6.870454 4.686804 9.245186 9.061790 8.219073 10.647844 11.164855 11.625757 12.522375 12.935870 13.353789 4.267398 4.428878 1.758119 0.000000 3.436723 4.436770 2.598791 2.528641 3.344032 2.194013 2.952205 3.111134 1.088185 3.453644 2.720971 5.370718 3.108356 6.658014 5.419766 2.961033 7.817653 7.754726 6.735001 9.185261 9.596696 10.256128 10.949042 11.532282 11.852512 3.927647 3.288940 1.764223 1.749687 0.000000 2.732193 5.037243 4.840645 5.629377 6.090441 2.199157 2.791072 4.278694 2.726654 1.092676 3.460230 6.364410 5.181225 7.207141 7.109364 6.272359 9.145689 8.551120 8.473690 10.612860 11.432591 11.343500 12.801960 12.722764 13.403183 3.029923 4.747130 2.606715 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4.296199 0.000000 5.847111 5.352334 3.132772 2.100096 2.153942 5.395218 5.422302 4.471433 4.663344 6.884400 5.348904 5.519646 3.140307 6.738844 4.924635 1.079212 6.949209 7.357106 5.758250 8.002106 7.887186 9.339061 9.109947 10.392966 10.296463 6.343618 4.544823 5.029338 5.216317 3.586431 7.227546 7.205715 7.560272 4.433202 6.111739 5.838470 6.290119 4.168768 7.358762 4.098221 0.000000 6.852373 4.480031 6.276527 6.977716 7.413104 8.243987 6.767118 5.773507 8.953390 9.110490 8.535405 3.386971 6.586689 2.136253 3.871866 7.581637 2.156227 1.083883 3.384555 2.726061 3.959281 2.821056 4.929862 4.071482 4.981473 6.590286 5.975750 8.924026 10.014224 8.715862 9.137951 10.144964 8.915041 8.257694 8.220410 9.626485 6.091359 6.437732 2.474699 4.952539 8.353044 0.000000 7.143494 4.587615 4.937352 4.722752 5.934905 7.391198 6.435968 4.939380 7.871097 8.713766 7.047927 3.379170 5.669182 3.856086 2.136402 5.358109 2.150416 3.384999 1.083915 2.721374 2.816034 3.956848 4.067691 4.927836 4.978785 6.564306 4.549433 8.264852 8.768255 7.227284 9.145094 9.484386 8.700155 6.301207 6.901567 7.995129 6.888733 6.238353 4.939335 2.440106 5.700737 4.288719 0.000000 8.786667 6.268967 6.637382 6.494367 7.066311 9.430266 8.357634 6.864302 9.739152 10.759618 9.277025 4.964717 6.979569 4.917663 4.063383 6.749753 2.717124 3.951637 2.814787 2.153708 1.084215 3.392289 2.146604 3.865689 3.395730 8.558340 6.711578 9.964948 10.690253 9.039855 11.048860 11.579944 10.809586 8.517829 9.207414 10.241697 8.403481 7.404510 5.895495 4.560484 6.974436 4.414498 2.419072 0.000000 8.782597 6.207792 7.887872 8.305354 9.154697 9.763304 8.401885 7.310338 10.612222 10.656353 9.721642 4.969935 8.444835 4.062328 4.932566 9.031468 2.717606 2.816520 3.949584 2.153929 3.392500 1.084306 3.865581 2.146467 3.395587 8.082940 7.178859 10.768885 11.614432 10.311483 10.864426 11.636618 10.321112 9.367968 9.240527 10.771457 8.101793 8.496335 4.602359 5.899635 9.651714 2.424852 4.413655 4.291919 0.000000 11.188299 8.617607 9.100838 8.909072 9.456966 11.846770 10.756991 9.278877 12.195250 13.151798 11.620976 7.267717 9.425726 6.995502 6.421336 9.125988 4.656550 5.790425 5.076308 3.409594 2.147065 3.865848 1.084383 3.393255 2.152802 10.877793 9.068524 12.430103 13.135533 11.486643 13.454212 13.978676 13.137176 10.853944 11.476341 12.570252 10.748264 9.818554 7.892174 6.930963 9.242297 5.900442 4.589253 2.465653 4.949953 0.000000 11.182710 8.572866 10.050487 10.308440 11.101571 12.118241 10.793720 9.616477 12.905857 13.071792 11.988236 7.271284 10.553499 6.418250 7.008206 10.923620 4.656874 5.077855 5.788517 3.409818 3.866103 2.147276 3.393273 1.084408 2.152782 10.511653 9.426767 13.083002 13.902000 12.515062 13.304527 14.031264 12.744077 11.543063 11.514050 13.015923 10.509836 10.659808 6.971410 7.883914 11.401619 4.592996 5.899268 4.950089 2.465584 4.292755 0.000000 12.225472 9.572953 10.565009 10.570557 11.242247 13.028216 11.807293 10.445193 13.601926 14.177062 12.818466 8.195505 10.976183 7.591925 7.600148 10.976224 5.382654 6.225808 6.224081 3.899466 3.399637 3.399568 2.154748 2.154725 1.084034 11.718598 10.221572 13.815278 14.577684 13.030976 14.454857 15.076546 13.994080 12.188780 12.491495 13.811303 11.652209 11.229482 8.331287 8.305061 11.243175 5.977894 5.975664 4.290890 4.290748 2.483905 2.483862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5599016 0.0909082 0.0847246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 703 703 703 703 703 MxSgAt= 48 MxSgA2= 48. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2121.8403093951 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 -0.0532214199 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2125.0029713715 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 -0.0532407443 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.7751927950 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 -0.0533669071 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2122.3849492389 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 -0.0531511250 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6582500209 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 -0.0532293821 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.5691060921 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 -0.0532193504 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.5496362608 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 -0.0531994996 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6402088056 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 -0.0531794942 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6067524119 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 -0.0531659973 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.6138787239 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 -0.0531635202 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2123.7924714049 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 -0.0531015350 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2149.8847762027 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 -0.0530499721 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.7269864234 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 -0.0532309144 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2134.8854779394 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 -0.0538703895 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2132.7436663423 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 -0.0538202322 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.9988919486 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 -0.0533534830 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2133.8146970431 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 -0.0539328110 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.2486455568 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 -0.0539343446 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2131.5419981055 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 -0.0541208192 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2131.0842141145 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 -0.0541463543 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2130.2660192284 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 -0.0541653975 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2129.3552611900 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 -0.0540967797 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2127.6483445212 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 -0.0539967652 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.9391077890 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 -0.0539626492 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.7862603542 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 -0.0539453671 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.7689931352 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 -0.0539486369 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.7863575310 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 -0.0539531238 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2126.8110100358 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 -0.0539553449 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= 1.84D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.74D-07 NBFU= 684 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 -1090.34776475940 -1090.60871730985 -0.260952550448 -1090.94700459635 -0.338287286501 -1090.98310697883 -0.036102382481 -1091.00413561987 -0.021028641044 -1091.00486051527 -0.000724895401 -1091.00496203873 -0.000101523453 -1091.00497036564 -0.000008326911 -1091.00497095041 -0.000000584766 -1091.00497105609 -0.000000105686 -1091.00497106291 -0.000000006818 -1091.00497106447 -0.000000001562 -1091.00497106466 -0.000000000185 -1091.00497106466 -0.000000000009 -1091.00497106463 0.000000000038 -1091.00497106 15 1.087001102505e+03 -6.814183013199e+03 2.498618068899e+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. -5.95537085e-01 -1.32234025e+00 4.89589156e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003010565 0.001212804 -0.011943669 -0.004646208 -0.007790644 -0.007140077 -0.000003723 -0.009901374 -0.003025656 0.002990262 0.001293685 0.018855384 -0.002215235 0.011951362 -0.009319727 -0.002149791 0.000095698 0.001930191 0.002964866 -0.004170156 0.010415041 -0.003576389 -0.002662060 0.008249681 -0.001954647 0.005357246 -0.001068135 -0.003425220 -0.003767471 -0.000744796 0.001862521 0.000509003 0.005342980 0.007122042 0.000889309 0.001116629 -0.001468377 -0.008158821 -0.015171497 -0.000973599 -0.003556959 -0.003952024 -0.003179549 0.004103949 0.003986051 -0.000329239 0.016134832 0.006576630 0.002484775 0.000399249 0.000318501 0.002441144 -0.003513130 -0.003727717 0.000983692 0.003782188 0.004199980 -0.002774850 -0.000272268 -0.000303039 -0.002303054 0.005311913 0.000101392 -0.000865531 -0.005704945 -0.000525291 0.001809570 0.004928660 0.000668843 0.003011482 -0.004347149 -0.000080940 0.005661354 0.000692248 0.000679817 0.000934812 0.001072707 -0.002193267 0.000210784 0.000176888 -0.001795464 0.000682116 -0.000894335 -0.001895154 -0.001383538 -0.000256143 0.001131483 0.001662388 0.000407505 -0.000001320 0.000176905 0.000426742 -0.001970346 -0.001070605 0.000570001 0.001270764 0.001123590 -0.001412923 0.000308213 0.000702352 0.001071423 -0.000346481 0.000810732 -0.001577667 -0.000186587 -0.001714513 0.000111344 0.000653657 -0.000946902 -0.000751213 -0.001457542 -0.000291717 -0.001893399 0.001029389 -0.001613188 -0.000207853 -0.000267107 -0.001092862 -0.000557873 -0.000487544 -0.000012301 0.000515897 0.000393557 0.000795098 -0.000513777 -0.000443143 0.000627110 0.000703636 0.000577762 -0.000771504 0.000677704 0.000068316 -0.000588662 -0.000843818 -0.000257386 0.000700247 0.001499863 0.000174925 0.001024179 -0.001316325 0.000047064 0.001579750 0.000174446 0.000207660 0.018855384 0.004036724 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.01258083041 -1091.01258425129 -0.000003420877 -1091.01258418410 0.000000067186 -1091.01258432172 -0.000000137616 -1091.01258432438 -0.000000002662 -1091.01258432541 -0.000000001029 -1091.01258432551 -0.000000000100 -1091.01258432547 0.000000000039 -1091.01258432540 0.000000000073 -1091.01258433 9 1.086337435731e+03 -6.791793442985e+03 2.487686368238e+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) PT176896.800S Wed Jul 7 16:44:48 2021 3.36560684e-01 -1.01105587e+00 4.57167793e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1091.0125843 5.638E-9 3.583E-6 3.22914,-0.5592787,-2.6698613,4.6857325,-4.052421,6.2840899 C01 [X(C20H23N3O2)] 0.3459445 -1.0408408 0.3761414 -0.000007467 -0.000000437 -0.000010528 -0.000006927 0.000004555 0.000006224 0.000000383 0.000012377 0.000009083 -0.000003879 -0.000007414 -0.000003509 0.000001602 -0.000001965 0.000007627 0.000004310 0.000001242 -0.000008266 -0.000005396 0.000002392 0.000019676 0.000010204 -0.000010324 -0.000011887 0.000000893 -0.000001903 0.000004265 -0.000001126 -0.000000169 0.000003070 -0.000001470 0.000000310 -0.000002687 0.000007785 0.000000547 0.000001541 0.000000543 -0.000001932 -0.000005405 -0.000001268 -0.000000249 -0.000000392 -0.000005703 -0.000000767 -0.000001184 0.000001013 0.000002559 -0.000007751 0.000002123 0.000000145 0.000001439 0.000000073 0.000000139 -0.000000615 0.000002886 -0.000000408 -0.000001582 -0.000001869 0.000000667 0.000000218 -0.000000383 -0.000000619 -0.000000033 -0.000000117 -0.000000359 0.000000344 0.000000221 0.000000482 0.000000136 0.000000240 -0.000000706 0.000000349 0.000000844 -0.000000210 0.000000163 0.000000189 -0.000000313 -0.000001867 -0.000001712 0.000002214 0.000001402 0.000000654 0.000000602 -0.000000043 -0.000000029 0.000000714 0.000000547 -0.000001182 0.000000609 -0.000001874 -0.000001945 -0.000001641 -0.000000432 -0.000000852 0.000000133 -0.000000997 -0.000000007 0.000000426 -0.000000774 0.000001900 0.000000985 0.000000077 0.000000592 0.000000448 -0.000000091 0.000000025 0.000000213 -0.000000134 0.000003593 -0.000001840 0.000000732 -0.000000467 0.000001530 -0.000000735 0.000000573 -0.000000767 0.000000336 0.000001129 0.000000352 0.000000855 0.000000187 -0.000000093 0.000000725 -0.000000300 -0.000000968 -0.000000011 -0.000000042 0.000000442 0.000000788 0.000000044 0.000000343 0.000000141 0.000000174 -0.000000633 0.000000359 -0.000000075 0.000000004 0.000000118 -0.000000082 -0.000000485 0.000000276 0.000000116 -0.000000226 0.000000306 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-CIBELES28 PAULAPLA Optimization bitertanol_RR CONF40 gas 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 CONF40 gas 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/gas/CONF40/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 1.4251 0.9637 1.4182 1.382 1.3621 1.4559 1.3533 1.3216 1.3199 1.3628 1.5506 1.5411 1.5431 1.5399 1.5412 1.0993 1.0905 1.0908 1.0937 1.0899 1.0914 1.0933 1.0949 1.0926 1.0956 1.0931 1.3958 1.3939 1.0767 1.3871 1.0834 1.3947 1.0811 1.0792 1.4041 1.3986 1.4832 1.0839 1.0839 1.4028 1.4028 1.3924 1.0842 1.3925 1.0843 1.3943 1.0844 1.3943 1.0844 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 107.683 120.4164 120.3805 109.5756 130.0166 102.4114 102.9982 112.7383 106.5974 109.7901 108.6396 109.8057 109.164 108.942 109.8595 109.6473 117.1371 107.0401 103.9224 110.5843 104.5071 111.2655 114.369 105.8781 110.354 111.032 109.1356 112.4583 108.1194 108.6809 107.2551 110.8752 110.1302 111.2222 108.4049 108.3015 107.8021 111.9642 111.5479 109.5958 108.6592 107.4507 107.4376 115.1078 124.7804 120.1115 110.0796 122.6642 127.2484 119.9815 118.9256 121.0916 119.0936 121.7007 119.2022 114.9346 121.7004 123.3641 117.6154 121.1376 121.2466 121.2423 119.1528 119.5899 121.9543 118.5315 119.5073 120.8831 120.8936 118.2234 120.8974 119.4399 119.6454 120.9074 119.455 119.6214 120.2618 119.6757 120.0594 120.2505 119.6893 120.0575 119.4594 120.2704 120.2702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -168.1985 62.2562 -51.3587 71.3953 -165.07 -45.977 177.4985 -2.303 -178.1593 0.123 -126.5784 115.7843 -5.9398 55.535 -62.1023 176.1736 0.0436 -179.0074 178.1086 -0.9424 -0.2544 -179.9223 -0.1846 178.8117 0.283 179.9447 -51.6644 73.7506 -170.1534 67.4484 -167.1366 -51.0406 -174.433 -49.018 67.078 52.1436 171.228 -69.8795 -65.7755 53.309 172.2015 174.9035 -66.0121 52.8804 -59.7716 -179.7507 60.8004 61.977 -58.0022 -177.4511 -178.301 61.7198 -57.729 69.8923 -52.1234 -170.9767 -54.5932 -176.6089 64.5378 -173.5924 64.3918 -54.4614 -56.7507 64.3062 -176.4585 178.2926 -60.6504 58.5848 60.4975 -178.4455 -59.2103 -179.4713 0.9327 0.3402 -179.2558 179.3361 -1.3584 -0.456 178.8494 -0.0736 -178.6538 179.5135 0.9333 0.3158 -178.7281 -179.0072 1.9489 -0.0691 178.505 -179.8617 -1.2875 -0.0538 178.9811 179.7385 -1.2266 138.8289 -41.1299 -40.9561 139.0851 179.9254 -1.5896 -0.1148 178.3703 179.9441 -1.5295 -0.0157 178.5107 0.155 179.5121 -178.327 1.0301 0.1068 179.5091 -178.4172 0.9851 -0.0622 179.9128 -179.4168 0.5582 -0.0674 179.9576 -179.4675 0.5575 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00226 0.00241 0.00373 0.00420 0.00469 0.00623 0.00759 0.00864 0.00955 0.01303 0.01491 0.01609 0.01712 0.01730 0.01768 0.01804 0.02123 0.02190 0.02296 0.02307 0.02354 0.02451 0.02477 0.02609 0.02629 0.02784 0.02797 0.02869 0.02887 0.03319 0.03694 0.04295 0.04460 0.04568 0.04616 0.04620 0.04691 0.04757 0.04791 0.05100 0.05198 0.05653 0.05798 0.06821 0.06967 0.07204 0.07368 0.08200 0.10721 0.11009 0.11141 0.11568 0.11628 0.11827 0.11943 0.11970 0.12018 0.12113 0.12260 0.12604 0.12684 0.12905 0.13389 0.13890 0.14367 0.14704 0.14819 0.15621 0.15956 0.16571 0.17596 0.18051 0.18281 0.18468 0.18662 0.19368 0.19458 0.19486 0.19532 0.19593 0.20921 0.21307 0.22401 0.22864 0.23956 0.24450 0.25653 0.27066 0.27378 0.27557 0.28600 0.29679 0.29974 0.31046 0.31447 0.31650 0.32794 0.32881 0.33082 0.33223 0.33297 0.33470 0.33909 0.34042 0.34114 0.34262 0.34506 0.35117 0.35287 0.35496 0.35526 0.35618 0.35723 0.35742 0.35926 0.36024 0.36219 0.36337 0.36963 0.37605 0.38111 0.40375 0.41004 0.41197 0.41344 0.42770 0.44591 0.45692 0.45925 0.45960 0.46201 0.46608 0.50120 0.50386 0.51026 0.52590 0.58244 0.60244 Angle between quadratic step and forces= 68.26 degrees. 1 2 0.00016172 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 2.69308 1.82105 2.68003 2.61156 2.57391 2.75123 2.55745 2.49752 2.49424 2.57524 2.93016 2.91224 2.91595 2.90998 2.91249 2.07735 2.06083 2.06134 2.06679 2.05966 2.06249 2.06601 2.06915 2.06480 2.07034 2.06575 2.63765 2.63410 2.03465 2.62121 2.04739 2.63561 2.04294 2.03941 2.65338 2.64297 2.80282 2.04824 2.04830 2.65090 2.65086 2.63133 2.04887 2.63143 2.04904 2.63481 2.04919 2.63477 2.04923 2.04853 1.87942 2.10166 2.10104 1.91246 2.26922 1.78742 1.79766 1.96765 1.86048 1.91620 1.89612 1.91647 1.90527 1.90140 1.91741 1.91371 2.04443 1.86820 1.81379 1.93006 1.82399 1.94195 1.99612 1.84792 1.92604 1.93787 1.90478 1.96277 1.88704 1.89684 1.87195 1.93514 1.92213 1.94119 1.89202 1.89022 1.88150 1.95414 1.94688 1.91281 1.89646 1.87537 1.87514 2.00901 2.17783 2.09634 1.92125 2.14089 2.22090 2.09407 2.07564 2.11345 2.07857 2.12408 2.08047 2.00599 2.12407 2.15311 2.05278 2.11425 2.11615 2.11608 2.07961 2.08724 2.12850 2.06877 2.08580 2.10981 2.10999 2.06339 2.11006 2.08462 2.08821 2.11023 2.08488 2.08779 2.09896 2.08873 2.09543 2.09877 2.08897 2.09540 2.08496 2.09911 2.09911 -2.93562 1.08658 -0.89638 1.24608 -2.88101 -0.80245 3.09793 -0.04019 -3.10947 0.00215 -2.20921 2.02082 -0.10367 0.96927 -1.08389 3.07481 0.00076 -3.12427 3.10858 -0.01645 -0.00444 -3.14024 -0.00322 3.12085 0.00494 3.14063 -0.90171 1.28719 -2.96974 1.17720 -2.91708 -0.89083 -3.04443 -0.85553 1.17073 0.91008 2.98849 -1.21963 -1.14800 0.93042 3.00548 3.05264 -1.15213 0.92294 -1.04321 -3.13724 1.06117 1.08170 -1.01233 -3.09711 -3.11194 1.07721 -1.00756 1.21985 -0.90973 -2.98411 -0.95283 -3.08241 1.12640 -3.02976 1.12385 -0.95053 -0.99049 1.12236 -3.07978 3.11179 -1.05855 1.02250 1.05588 -3.11446 -1.03341 -3.13236 0.01628 0.00594 -3.12860 3.13001 -0.02371 -0.00796 3.12151 -0.00128 -3.11810 3.13310 0.01629 0.00551 -3.11939 -3.12426 0.03401 -0.00121 3.11550 -3.13918 -0.02247 -0.00094 3.12381 3.13703 -0.02141 2.42302 -0.71785 -0.71482 2.42749 3.14029 -0.02774 -0.00200 3.11315 3.14062 -0.02669 -0.00027 3.11560 0.00271 3.13308 -3.11239 0.01798 0.00186 3.13302 -3.11397 0.01719 -0.00109 3.14007 -3.13141 0.00974 -0.00118 3.14085 -3.13230 0.00973 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 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 -0.00004 -0.00005 -0.00003 -0.00011 -0.00009 -0.00008 0.00012 0.00011 -0.00006 -0.00001 -0.00008 -0.00014 -0.00007 -0.00014 -0.00020 -0.00014 0.00001 0.00001 0.00007 0.00007 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00004 0.00005 0.00006 0.00006 0.00007 0.00009 0.00005 0.00006 0.00007 0.00010 0.00011 0.00011 0.00007 0.00007 0.00008 0.00009 0.00009 0.00010 0.00001 0.00001 0.00000 0.00004 0.00005 0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00007 -0.00000 0.00002 0.00006 -0.00001 -0.00000 0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00004 0.00001 -0.00005 0.00002 -0.00003 0.00003 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00001 0.00004 0.00002 -0.00000 -0.00004 -0.00003 -0.00000 -0.00000 0.00002 0.00001 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 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 -0.00004 -0.00005 -0.00003 -0.00011 -0.00009 -0.00008 0.00012 0.00011 -0.00006 -0.00001 -0.00008 -0.00014 -0.00007 -0.00014 -0.00020 -0.00014 0.00001 0.00001 0.00007 0.00007 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00004 0.00005 0.00006 0.00006 0.00007 0.00009 0.00005 0.00006 0.00007 0.00010 0.00011 0.00011 0.00007 0.00007 0.00008 0.00009 0.00009 0.00010 0.00001 0.00001 0.00000 0.00004 0.00005 0.00004 0.00002 0.00003 0.00002 0.00001 0.00002 0.00002 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00007 -0.00000 0.00002 0.00006 -0.00001 -0.00000 0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 2.69313 1.82106 2.67998 2.61158 2.57388 2.75125 2.55745 2.49753 2.49425 2.57522 2.93013 2.91223 2.91597 2.90998 2.91251 2.07735 2.06084 2.06134 2.06679 2.05966 2.06250 2.06601 2.06915 2.06481 2.07034 2.06575 2.63765 2.63409 2.03465 2.62121 2.04739 2.63562 2.04294 2.03942 2.65339 2.64297 2.80282 2.04824 2.04830 2.65090 2.65087 2.63133 2.04887 2.63143 2.04904 2.63481 2.04919 2.63477 2.04924 2.04853 1.87939 2.10167 2.10103 1.91247 2.26922 1.78742 1.79767 1.96768 1.86049 1.91618 1.89612 1.91646 1.90526 1.90140 1.91741 1.91368 2.04443 1.86822 1.81379 1.93007 1.82404 1.94197 1.99611 1.84788 1.92601 1.93787 1.90477 1.96279 1.88705 1.89682 1.87195 1.93516 1.92214 1.94119 1.89201 1.89021 1.88151 1.95414 1.94688 1.91281 1.89645 1.87538 1.87514 2.00901 2.17782 2.09635 1.92123 2.14092 2.22090 2.09407 2.07565 2.11344 2.07857 2.12409 2.08046 2.00598 2.12406 2.15313 2.05277 2.11426 2.11615 2.11608 2.07960 2.08724 2.12851 2.06876 2.08580 2.10981 2.10999 2.06338 2.11006 2.08462 2.08820 2.11023 2.08489 2.08778 2.09896 2.08873 2.09543 2.09877 2.08897 2.09540 2.08496 2.09911 2.09911 -2.93566 1.08653 -0.89641 1.24597 -2.88110 -0.80253 3.09805 -0.04008 -3.10953 0.00214 -2.20929 2.02068 -0.10374 0.96913 -1.08409 3.07467 0.00077 -3.12426 3.10865 -0.01638 -0.00443 -3.14024 -0.00322 3.12085 0.00493 3.14064 -0.90168 1.28724 -2.96967 1.17726 -2.91701 -0.89074 -3.04438 -0.85547 1.17080 0.91018 2.98860 -1.21952 -1.14793 0.93049 3.00556 3.05273 -1.15204 0.92304 -1.04321 -3.13723 1.06117 1.08174 -1.01228 -3.09707 -3.11192 1.07724 -1.00754 1.21986 -0.90971 -2.98409 -0.95283 -3.08240 1.12641 -3.02975 1.12387 -0.95051 -0.99046 1.12243 -3.07979 3.11181 -1.05849 1.02248 1.05588 -3.11443 -1.03345 -3.13239 0.01625 0.00592 -3.12862 3.13003 -0.02368 -0.00794 3.12153 -0.00128 -3.11810 3.13311 0.01629 0.00551 -3.11939 -3.12427 0.03401 -0.00120 3.11551 -3.13916 -0.02245 -0.00095 3.12380 3.13701 -0.02143 2.42304 -0.71783 -0.71479 2.42752 3.14029 -0.02774 -0.00200 3.11315 3.14061 -0.02670 -0.00028 3.11560 0.00271 3.13308 -3.11239 0.01798 0.00187 3.13303 -3.11397 0.01720 -0.00109 3.14007 -3.13142 0.00974 -0.00118 3.14085 -3.13230 0.00973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000804 0.000162 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.048021e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4251 0.9637 1.4182 1.382 1.3621 1.4559 1.3533 1.3216 1.3199 1.3628 1.5506 1.5411 1.5431 1.5399 1.5412 1.0993 1.0905 1.0908 1.0937 1.0899 1.0914 1.0933 1.0949 1.0926 1.0956 1.0931 1.3958 1.3939 1.0767 1.3871 1.0834 1.3947 1.0811 1.0792 1.4041 1.3986 1.4832 1.0839 1.0839 1.4028 1.4028 1.3924 1.0842 1.3925 1.0843 1.3943 1.0844 1.3943 1.0844 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 107.683 120.4164 120.3805 109.5756 130.0166 102.4114 102.9982 112.7383 106.5974 109.7901 108.6396 109.8057 109.164 108.942 109.8595 109.6473 117.1371 107.0401 103.9224 110.5843 104.5071 111.2655 114.369 105.8781 110.354 111.032 109.1356 112.4583 108.1194 108.6809 107.2551 110.8752 110.1302 111.2222 108.4049 108.3015 107.8021 111.9642 111.5479 109.5958 108.6592 107.4507 107.4376 115.1078 124.7804 120.1115 110.0796 122.6642 127.2484 119.9815 118.9256 121.0916 119.0936 121.7007 119.2022 114.9346 121.7004 123.3641 117.6154 121.1376 121.2466 121.2423 119.1528 119.5899 121.9543 118.5315 119.5073 120.8831 120.8936 118.2234 120.8974 119.4399 119.6454 120.9074 119.455 119.6214 120.2618 119.6757 120.0594 120.2505 119.6893 120.0575 119.4594 120.2704 120.2702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -168.1985 62.2562 -51.3587 71.3953 -165.07 -45.977 177.4985 -2.303 -178.1593 0.123 -126.5784 115.7843 -5.9398 55.535 -62.1023 176.1736 0.0436 -179.0074 178.1086 -0.9424 -0.2544 -179.9223 -0.1846 178.8117 0.283 179.9447 -51.6644 73.7506 -170.1534 67.4484 -167.1366 -51.0406 -174.433 -49.018 67.078 52.1436 171.228 -69.8795 -65.7755 53.309 172.2015 174.9035 -66.0121 52.8804 -59.7716 -179.7507 60.8004 61.977 -58.0022 -177.4511 -178.301 61.7198 -57.729 69.8923 -52.1234 -170.9767 -54.5932 -176.6089 64.5378 -173.5924 64.3918 -54.4614 -56.7507 64.3062 -176.4585 178.2926 -60.6504 58.5848 60.4975 -178.4455 -59.2103 -179.4713 0.9327 0.3402 -179.2558 179.3361 -1.3584 -0.456 178.8494 -0.0736 -178.6538 179.5135 0.9333 0.3158 -178.7281 -179.0072 1.9489 -0.0691 178.505 -179.8617 -1.2875 -0.0538 178.9811 179.7385 -1.2266 138.8289 -41.1299 -40.9561 139.0851 179.9254 -1.5896 -0.1148 178.3703 179.9441 -1.5295 -0.0157 178.5107 0.155 179.5121 -178.327 1.0301 0.1068 179.5091 -178.4172 0.9851 -0.0622 179.9128 -179.4168 0.5582 -0.0674 179.9576 -179.4675 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2126.8110100358 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 -0.0539553449 0.000000 2.707583 0.000000 2.984998 2.362794 0.000000 4.228489 3.462662 1.362056 0.000000 4.318158 4.223824 2.190938 2.263277 0.000000 2.422777 3.788940 3.160193 3.756457 4.690744 0.000000 1.425118 2.341317 2.519256 3.538198 4.370794 1.550573 0.000000 2.428713 1.418209 1.455886 2.445519 3.614564 2.638125 1.541224 0.000000 2.875152 4.508980 3.126834 3.549553 3.916594 1.541092 2.574197 3.305818 0.000000 2.914900 4.793490 4.604131 5.295560 6.049725 1.543057 2.480359 3.909214 2.505208 0.000000 3.772019 4.290962 3.568368 3.685655 5.240075 1.539894 2.528319 3.012342 2.520796 2.512438 0.000000 4.070379 1.381979 3.026063 3.792853 4.650323 5.009942 3.654153 2.430172 5.680803 6.094166 5.250902 0.000000 3.094186 3.042787 1.353345 2.218549 1.319895 3.852399 3.233753 2.546568 3.391415 5.148462 4.595970 3.694139 0.000000 4.793424 2.344156 4.284551 5.133275 5.691531 6.114612 4.640739 3.664702 6.830324 7.020763 6.476111 1.395785 4.709991 0.000000 5.021476 2.459784 3.134446 3.378445 4.592685 5.464708 4.366780 2.896564 6.025236 6.731581 5.377619 1.393905 3.963466 2.417299 0.000000 4.805446 4.343539 2.091819 1.321630 1.362761 4.573199 4.437800 3.487116 3.939788 6.065036 4.709653 4.631429 2.099612 5.852966 4.231636 0.000000 6.858576 4.191212 5.403548 5.716529 6.516993 7.720332 6.440326 5.117449 8.340750 8.844810 7.704957 2.812855 5.932323 2.432248 2.442540 6.350380 0.000000 6.161616 3.629590 5.308918 5.941760 6.528085 7.372016 5.946258 4.835325 8.061372 8.336846 7.586237 2.409816 5.723520 1.387085 2.788254 6.595365 1.404110 0.000000 6.342287 3.704329 4.442590 4.527728 5.606708 6.850303 5.739206 4.288443 7.401256 8.100405 6.683435 2.403901 5.134384 2.772346 1.394704 5.224979 1.398601 2.397536 0.000000 8.335401 5.673975 6.791615 6.977084 7.733793 9.174216 7.917059 6.576585 9.777282 10.308868 9.082971 4.296041 7.273883 3.792630 3.801945 7.525262 1.483188 2.514983 2.511573 0.000000 9.135124 6.522980 7.230469 7.206683 7.860790 9.863820 8.705444 7.264933 10.308313 11.113220 9.711775 5.157278 7.631241 4.869205 4.404249 7.581005 2.510692 3.694956 3.046667 1.402794 0.000000 9.130593 6.489613 7.904561 8.187435 8.985480 10.048081 8.731356 7.507741 10.783139 11.061071 9.961102 5.159948 8.417641 4.399193 4.881425 8.814155 2.510808 3.048930 3.692257 1.402777 2.407655 0.000000 10.513268 7.892560 8.612760 8.541829 9.169617 11.240990 10.084524 8.649038 11.691967 12.483416 11.047060 6.519694 8.993341 6.137796 5.777015 8.875962 3.791968 4.873728 4.401698 2.431620 1.392441 2.781508 0.000000 10.509226 7.865057 9.186278 9.384685 10.150382 11.403492 10.107162 8.854331 12.113053 12.437403 11.267716 6.521898 9.669577 5.771643 6.149106 9.950340 3.792166 4.403629 4.871553 2.431769 2.781733 1.392491 2.408342 0.000000 11.143398 8.489010 9.505821 9.547517 10.238586 11.953849 10.725145 9.367162 12.534063 13.099846 11.769317 7.111470 9.931850 6.523895 6.532290 9.983801 4.298619 5.166415 5.164427 2.815431 2.416549 2.416436 1.394281 1.394259 0.000000 2.071926 2.500108 3.393693 4.348954 5.384114 2.147487 1.099287 2.097403 3.487315 2.586325 2.783787 3.718210 4.213639 4.542578 4.526797 5.376828 6.408114 5.832846 5.822447 7.861604 8.780738 8.527788 10.128212 9.910029 10.643248 0.000000 3.370476 2.079062 2.043933 2.449051 4.197215 2.895506 2.175747 1.090545 3.730047 4.188112 2.678042 2.662137 3.351400 3.976280 2.718449 3.712974 5.037517 4.977078 4.052075 6.433490 7.094482 7.353405 8.448037 8.667308 9.159104 2.416892 0.000000 2.498907 4.580718 3.364026 4.046568 3.842029 2.184367 2.775820 3.614443 1.090814 2.799479 3.478211 5.815864 3.234991 6.830146 6.335486 4.231958 8.520339 8.106698 7.702264 9.970001 10.525321 10.959915 11.914552 12.300294 12.743011 3.731657 4.290407 0.000000 3.832965 5.554145 4.132249 4.343382 4.738936 2.162442 3.504016 4.308504 1.093697 2.669370 2.795092 6.716351 4.392145 7.886775 6.994338 4.659975 9.350866 9.110984 8.361139 10.775815 11.280919 11.785612 12.656544 13.108862 13.515196 4.280159 4.589466 1.768644 0.000000 3.351562 4.408109 2.540427 2.659081 3.081895 2.201411 2.933564 3.129915 1.089925 3.475088 2.738393 5.401225 2.818758 6.639747 5.532541 2.925385 7.894292 7.769650 6.859292 9.281934 9.686850 10.377435 11.055158 11.665472 11.979124 3.930794 3.472739 1.771841 1.758208 0.000000 2.573635 4.914340 4.845672 5.720061 6.094438 2.184595 2.713356 4.228890 2.766105 1.091423 3.473085 6.280899 5.133143 7.075939 7.079180 6.347941 9.081750 8.440601 8.447220 10.561330 11.393428 11.294636 12.771235 12.683333 13.372120 2.899579 4.741777 2.616616 3.018617 3.803182 0.000000 3.894340 5.780302 5.303445 5.803823 6.569165 2.176576 3.448566 4.768592 2.722981 1.093287 2.763040 7.051088 5.827324 8.043598 7.575986 6.499798 9.773721 9.339748 8.947424 11.227316 11.978516 12.014148 13.347198 13.379686 14.003670 3.612587 4.939552 3.136831 2.425556 3.702209 1.771994 0.000000 3.336431 4.830228 5.083946 5.796522 6.775763 2.191606 2.728648 4.112858 3.473706 1.094948 2.747688 6.066009 5.782330 6.898706 6.747017 6.719104 8.730926 8.184597 8.061221 10.168681 11.066736 10.807132 12.409187 12.178684 12.926172 2.366752 4.246791 3.811316 3.682825 4.343222 1.772188 1.768095 0.000000 4.125210 4.157142 3.043890 2.822608 4.630915 2.196314 2.873582 2.792565 2.744304 3.480578 1.092647 4.919667 4.168111 6.246432 4.795030 3.887143 7.194081 7.247912 6.054826 8.523337 9.026625 9.496269 10.348616 10.761652 11.153859 3.305061 2.284824 3.739600 3.124385 2.508962 4.339184 3.740965 3.787743 0.000000 4.079285 4.236556 4.077768 4.277101 5.989136 2.193356 2.725589 3.174581 3.487689 2.806357 1.095575 5.106749 5.221516 6.239950 5.272034 5.441570 7.452392 7.307411 6.509062 8.800367 9.531793 9.559815 10.836169 10.861752 11.451491 2.540426 2.646752 4.338373 3.806760 3.752440 3.797212 3.183558 2.594236 1.777679 0.000000 4.577027 5.371210 4.478082 4.441846 5.906304 2.166878 3.474088 4.074866 2.788815 2.694977 1.093148 6.338889 5.402648 7.569180 6.413623 5.332506 8.759213 8.674038 7.697821 10.117320 10.706215 11.003165 12.028679 12.294654 12.772108 3.716142 3.742500 3.803185 2.618142 3.093591 3.718060 2.491380 3.000391 1.762166 1.764379 0.000000 0.963658 2.333935 3.291755 4.621401 4.662747 3.250166 1.947792 2.594030 3.811960 3.677970 4.462870 3.624649 3.361806 4.111380 4.763380 5.217302 6.331339 5.491832 5.994068 7.789041 8.667708 8.501003 10.023337 9.879253 10.575603 2.255016 3.566025 3.424324 4.790111 4.190232 3.303228 4.715654 3.891874 4.765528 4.601688 5.349855 0.000000 2.648686 3.026724 2.136279 3.242004 2.149819 4.057736 3.245835 2.878216 3.665098 5.124794 5.073235 3.818113 1.076693 4.589798 4.414705 3.156435 6.142590 5.695834 5.559625 7.503242 7.970647 8.553616 9.326139 9.828751 10.180620 4.168902 3.871574 3.213315 4.691825 3.377725 4.893568 5.890033 5.744104 4.844782 5.634266 5.894390 2.762916 0.000000 4.499558 2.524544 4.672554 5.712799 6.060680 6.134368 4.593607 3.941963 6.884678 6.846122 6.697230 2.141238 4.954188 1.083432 3.391103 6.398822 3.418217 2.156376 3.855646 4.669797 5.797092 5.089947 7.008953 6.435684 7.288691 4.416060 4.430756 6.753764 7.941930 6.844844 6.760366 7.913297 6.692297 6.627358 6.450666 7.776272 3.675770 4.606322 0.000000 4.971734 2.758837 2.641498 2.523796 4.116262 4.983226 4.145136 2.628935 5.441625 6.363792 4.717373 2.166891 3.654463 3.407650 1.081078 3.486997 3.409718 3.868982 2.141309 4.652386 5.057373 5.789203 6.402128 6.995439 7.263915 4.439743 2.229621 5.887418 6.337632 4.840479 6.819487 7.100526 6.464445 3.988145 4.724727 5.690327 4.922409 4.331184 4.296199 0.000000 5.847111 5.352334 3.132772 2.100096 2.153942 5.395218 5.422302 4.471433 4.663344 6.884400 5.348904 5.519646 3.140307 6.738844 4.924635 1.079212 6.949209 7.357106 5.758250 8.002106 7.887186 9.339061 9.109947 10.392966 10.296463 6.343618 4.544823 5.029338 5.216317 3.586431 7.227546 7.205715 7.560272 4.433202 6.111739 5.838470 6.290119 4.168768 7.358762 4.098221 0.000000 6.852373 4.480031 6.276527 6.977716 7.413104 8.243987 6.767118 5.773507 8.953390 9.110490 8.535405 3.386971 6.586689 2.136253 3.871866 7.581637 2.156227 1.083883 3.384555 2.726061 3.959281 2.821056 4.929862 4.071482 4.981473 6.590286 5.975750 8.924026 10.014224 8.715862 9.137951 10.144964 8.915041 8.257694 8.220410 9.626485 6.091359 6.437732 2.474699 4.952539 8.353044 0.000000 7.143494 4.587615 4.937352 4.722752 5.934905 7.391198 6.435968 4.939380 7.871097 8.713766 7.047927 3.379170 5.669182 3.856086 2.136402 5.358109 2.150416 3.384999 1.083915 2.721374 2.816034 3.956848 4.067691 4.927836 4.978785 6.564306 4.549433 8.264852 8.768255 7.227284 9.145094 9.484386 8.700155 6.301207 6.901567 7.995129 6.888733 6.238353 4.939335 2.440106 5.700737 4.288719 0.000000 8.786667 6.268967 6.637382 6.494367 7.066311 9.430266 8.357634 6.864302 9.739152 10.759618 9.277025 4.964717 6.979569 4.917663 4.063383 6.749753 2.717124 3.951637 2.814787 2.153708 1.084215 3.392289 2.146604 3.865689 3.395730 8.558340 6.711578 9.964948 10.690253 9.039855 11.048860 11.579944 10.809586 8.517829 9.207414 10.241697 8.403481 7.404510 5.895495 4.560484 6.974436 4.414498 2.419072 0.000000 8.782597 6.207792 7.887872 8.305354 9.154697 9.763304 8.401885 7.310338 10.612222 10.656353 9.721642 4.969935 8.444835 4.062328 4.932566 9.031468 2.717606 2.816520 3.949584 2.153929 3.392500 1.084306 3.865581 2.146467 3.395587 8.082940 7.178859 10.768885 11.614432 10.311483 10.864426 11.636618 10.321112 9.367968 9.240527 10.771457 8.101793 8.496335 4.602359 5.899635 9.651714 2.424852 4.413655 4.291919 0.000000 11.188299 8.617607 9.100838 8.909072 9.456966 11.846770 10.756991 9.278877 12.195250 13.151798 11.620976 7.267717 9.425726 6.995502 6.421336 9.125988 4.656550 5.790425 5.076308 3.409594 2.147065 3.865848 1.084383 3.393255 2.152802 10.877793 9.068524 12.430103 13.135533 11.486643 13.454212 13.978676 13.137176 10.853944 11.476341 12.570252 10.748264 9.818554 7.892174 6.930963 9.242297 5.900442 4.589253 2.465653 4.949953 0.000000 11.182710 8.572866 10.050487 10.308440 11.101571 12.118241 10.793720 9.616477 12.905857 13.071792 11.988236 7.271284 10.553499 6.418250 7.008206 10.923620 4.656874 5.077855 5.788517 3.409818 3.866103 2.147276 3.393273 1.084408 2.152782 10.511653 9.426767 13.083002 13.902000 12.515062 13.304527 14.031264 12.744077 11.543063 11.514050 13.015923 10.509836 10.659808 6.971410 7.883914 11.401619 4.592996 5.899268 4.950089 2.465584 4.292755 0.000000 12.225472 9.572953 10.565009 10.570557 11.242247 13.028216 11.807293 10.445193 13.601926 14.177062 12.818466 8.195505 10.976183 7.591925 7.600148 10.976224 5.382654 6.225808 6.224081 3.899466 3.399637 3.399568 2.154748 2.154725 1.084034 11.718598 10.221572 13.815278 14.577684 13.030976 14.454857 15.076546 13.994080 12.188780 12.491495 13.811303 11.652209 11.229482 8.331287 8.305061 11.243175 5.977894 5.975664 4.290890 4.290748 2.483905 2.483862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5599016 0.0909082 0.0847246 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= 1.84D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.74D-07 NBFU= 684 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 -1091.01258432564 -1091.01258433 1 1.086337434727e+03 -6.791793444134e+03 2.487686370391e+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 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. 14963 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.79% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.35D-14 1.00D-09 XBig12= 3.47D+02 1.20D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.35D-14 1.00D-09 XBig12= 6.81D+01 1.81D+00. 144 vectors produced by pass 2 Test12= 5.35D-14 1.00D-09 XBig12= 6.75D-01 8.35D-02. 144 vectors produced by pass 3 Test12= 5.35D-14 1.00D-09 XBig12= 2.55D-03 4.67D-03. 144 vectors produced by pass 4 Test12= 5.35D-14 1.00D-09 XBig12= 6.15D-06 1.82D-04. 125 vectors produced by pass 5 Test12= 5.35D-14 1.00D-09 XBig12= 8.35D-09 7.45D-06. 44 vectors produced by pass 6 Test12= 5.35D-14 1.00D-09 XBig12= 1.12D-11 2.82D-07. 3 vectors produced by pass 7 Test12= 5.35D-14 1.00D-09 XBig12= 1.52D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 892 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.779 4.733 245.941 5.613 13.630 193.861 455.304 2.654 407.287 14.245 38.676 330.216 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80919.200S Wed Jul 7 18:09:17 2021 3.36559865e-01 -1.01105559e+00 4.57168990e-01 3.63778754e+02 4.73314313e+00 2.45940772e+02 5.61317399e+00 1.36295214e+01 1.93860571e+02 -3.4712 -1.8120 -0.0008 0.0002 0.0005 1.3894 15.2844 31.4461 47.4662 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 7-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 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/gas/CONF40/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bitertanol_RR CONF40 gas 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 2126.8110100358 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 -0.0539553449 0.000000 2.707583 0.000000 2.984998 2.362794 0.000000 4.228489 3.462662 1.362056 0.000000 4.318158 4.223824 2.190938 2.263277 0.000000 2.422777 3.788940 3.160193 3.756457 4.690744 0.000000 1.425118 2.341317 2.519256 3.538198 4.370794 1.550573 0.000000 2.428713 1.418209 1.455886 2.445519 3.614564 2.638125 1.541224 0.000000 2.875152 4.508980 3.126834 3.549553 3.916594 1.541092 2.574197 3.305818 0.000000 2.914900 4.793490 4.604131 5.295560 6.049725 1.543057 2.480359 3.909214 2.505208 0.000000 3.772019 4.290962 3.568368 3.685655 5.240075 1.539894 2.528319 3.012342 2.520796 2.512438 0.000000 4.070379 1.381979 3.026063 3.792853 4.650323 5.009942 3.654153 2.430172 5.680803 6.094166 5.250902 0.000000 3.094186 3.042787 1.353345 2.218549 1.319895 3.852399 3.233753 2.546568 3.391415 5.148462 4.595970 3.694139 0.000000 4.793424 2.344156 4.284551 5.133275 5.691531 6.114612 4.640739 3.664702 6.830324 7.020763 6.476111 1.395785 4.709991 0.000000 5.021476 2.459784 3.134446 3.378445 4.592685 5.464708 4.366780 2.896564 6.025236 6.731581 5.377619 1.393905 3.963466 2.417299 0.000000 4.805446 4.343539 2.091819 1.321630 1.362761 4.573199 4.437800 3.487116 3.939788 6.065036 4.709653 4.631429 2.099612 5.852966 4.231636 0.000000 6.858576 4.191212 5.403548 5.716529 6.516993 7.720332 6.440326 5.117449 8.340750 8.844810 7.704957 2.812855 5.932323 2.432248 2.442540 6.350380 0.000000 6.161616 3.629590 5.308918 5.941760 6.528085 7.372016 5.946258 4.835325 8.061372 8.336846 7.586237 2.409816 5.723520 1.387085 2.788254 6.595365 1.404110 0.000000 6.342287 3.704329 4.442590 4.527728 5.606708 6.850303 5.739206 4.288443 7.401256 8.100405 6.683435 2.403901 5.134384 2.772346 1.394704 5.224979 1.398601 2.397536 0.000000 8.335401 5.673975 6.791615 6.977084 7.733793 9.174216 7.917059 6.576585 9.777282 10.308868 9.082971 4.296041 7.273883 3.792630 3.801945 7.525262 1.483188 2.514983 2.511573 0.000000 9.135124 6.522980 7.230469 7.206683 7.860790 9.863820 8.705444 7.264933 10.308313 11.113220 9.711775 5.157278 7.631241 4.869205 4.404249 7.581005 2.510692 3.694956 3.046667 1.402794 0.000000 9.130593 6.489613 7.904561 8.187435 8.985480 10.048081 8.731356 7.507741 10.783139 11.061071 9.961102 5.159948 8.417641 4.399193 4.881425 8.814155 2.510808 3.048930 3.692257 1.402777 2.407655 0.000000 10.513268 7.892560 8.612760 8.541829 9.169617 11.240990 10.084524 8.649038 11.691967 12.483416 11.047060 6.519694 8.993341 6.137796 5.777015 8.875962 3.791968 4.873728 4.401698 2.431620 1.392441 2.781508 0.000000 10.509226 7.865057 9.186278 9.384685 10.150382 11.403492 10.107162 8.854331 12.113053 12.437403 11.267716 6.521898 9.669577 5.771643 6.149106 9.950340 3.792166 4.403629 4.871553 2.431769 2.781733 1.392491 2.408342 0.000000 11.143398 8.489010 9.505821 9.547517 10.238586 11.953849 10.725145 9.367162 12.534063 13.099846 11.769317 7.111470 9.931850 6.523895 6.532290 9.983801 4.298619 5.166415 5.164427 2.815431 2.416549 2.416436 1.394281 1.394259 0.000000 2.071926 2.500108 3.393693 4.348954 5.384114 2.147487 1.099287 2.097403 3.487315 2.586325 2.783787 3.718210 4.213639 4.542578 4.526797 5.376828 6.408114 5.832846 5.822447 7.861604 8.780738 8.527788 10.128212 9.910029 10.643248 0.000000 3.370476 2.079062 2.043933 2.449051 4.197215 2.895506 2.175747 1.090545 3.730047 4.188112 2.678042 2.662137 3.351400 3.976280 2.718449 3.712974 5.037517 4.977078 4.052075 6.433490 7.094482 7.353405 8.448037 8.667308 9.159104 2.416892 0.000000 2.498907 4.580718 3.364026 4.046568 3.842029 2.184367 2.775820 3.614443 1.090814 2.799479 3.478211 5.815864 3.234991 6.830146 6.335486 4.231958 8.520339 8.106698 7.702264 9.970001 10.525321 10.959915 11.914552 12.300294 12.743011 3.731657 4.290407 0.000000 3.832965 5.554145 4.132249 4.343382 4.738936 2.162442 3.504016 4.308504 1.093697 2.669370 2.795092 6.716351 4.392145 7.886775 6.994338 4.659975 9.350866 9.110984 8.361139 10.775815 11.280919 11.785612 12.656544 13.108862 13.515196 4.280159 4.589466 1.768644 0.000000 3.351562 4.408109 2.540427 2.659081 3.081895 2.201411 2.933564 3.129915 1.089925 3.475088 2.738393 5.401225 2.818758 6.639747 5.532541 2.925385 7.894292 7.769650 6.859292 9.281934 9.686850 10.377435 11.055158 11.665472 11.979124 3.930794 3.472739 1.771841 1.758208 0.000000 2.573635 4.914340 4.845672 5.720061 6.094438 2.184595 2.713356 4.228890 2.766105 1.091423 3.473085 6.280899 5.133143 7.075939 7.079180 6.347941 9.081750 8.440601 8.447220 10.561330 11.393428 11.294636 12.771235 12.683333 13.372120 2.899579 4.741777 2.616616 3.018617 3.803182 0.000000 3.894340 5.780302 5.303445 5.803823 6.569165 2.176576 3.448566 4.768592 2.722981 1.093287 2.763040 7.051088 5.827324 8.043598 7.575986 6.499798 9.773721 9.339748 8.947424 11.227316 11.978516 12.014148 13.347198 13.379686 14.003670 3.612587 4.939552 3.136831 2.425556 3.702209 1.771994 0.000000 3.336431 4.830228 5.083946 5.796522 6.775763 2.191606 2.728648 4.112858 3.473706 1.094948 2.747688 6.066009 5.782330 6.898706 6.747017 6.719104 8.730926 8.184597 8.061221 10.168681 11.066736 10.807132 12.409187 12.178684 12.926172 2.366752 4.246791 3.811316 3.682825 4.343222 1.772188 1.768095 0.000000 4.125210 4.157142 3.043890 2.822608 4.630915 2.196314 2.873582 2.792565 2.744304 3.480578 1.092647 4.919667 4.168111 6.246432 4.795030 3.887143 7.194081 7.247912 6.054826 8.523337 9.026625 9.496269 10.348616 10.761652 11.153859 3.305061 2.284824 3.739600 3.124385 2.508962 4.339184 3.740965 3.787743 0.000000 4.079285 4.236556 4.077768 4.277101 5.989136 2.193356 2.725589 3.174581 3.487689 2.806357 1.095575 5.106749 5.221516 6.239950 5.272034 5.441570 7.452392 7.307411 6.509062 8.800367 9.531793 9.559815 10.836169 10.861752 11.451491 2.540426 2.646752 4.338373 3.806760 3.752440 3.797212 3.183558 2.594236 1.777679 0.000000 4.577027 5.371210 4.478082 4.441846 5.906304 2.166878 3.474088 4.074866 2.788815 2.694977 1.093148 6.338889 5.402648 7.569180 6.413623 5.332506 8.759213 8.674038 7.697821 10.117320 10.706215 11.003165 12.028679 12.294654 12.772108 3.716142 3.742500 3.803185 2.618142 3.093591 3.718060 2.491380 3.000391 1.762166 1.764379 0.000000 0.963658 2.333935 3.291755 4.621401 4.662747 3.250166 1.947792 2.594030 3.811960 3.677970 4.462870 3.624649 3.361806 4.111380 4.763380 5.217302 6.331339 5.491832 5.994068 7.789041 8.667708 8.501003 10.023337 9.879253 10.575603 2.255016 3.566025 3.424324 4.790111 4.190232 3.303228 4.715654 3.891874 4.765528 4.601688 5.349855 0.000000 2.648686 3.026724 2.136279 3.242004 2.149819 4.057736 3.245835 2.878216 3.665098 5.124794 5.073235 3.818113 1.076693 4.589798 4.414705 3.156435 6.142590 5.695834 5.559625 7.503242 7.970647 8.553616 9.326139 9.828751 10.180620 4.168902 3.871574 3.213315 4.691825 3.377725 4.893568 5.890033 5.744104 4.844782 5.634266 5.894390 2.762916 0.000000 4.499558 2.524544 4.672554 5.712799 6.060680 6.134368 4.593607 3.941963 6.884678 6.846122 6.697230 2.141238 4.954188 1.083432 3.391103 6.398822 3.418217 2.156376 3.855646 4.669797 5.797092 5.089947 7.008953 6.435684 7.288691 4.416060 4.430756 6.753764 7.941930 6.844844 6.760366 7.913297 6.692297 6.627358 6.450666 7.776272 3.675770 4.606322 0.000000 4.971734 2.758837 2.641498 2.523796 4.116262 4.983226 4.145136 2.628935 5.441625 6.363792 4.717373 2.166891 3.654463 3.407650 1.081078 3.486997 3.409718 3.868982 2.141309 4.652386 5.057373 5.789203 6.402128 6.995439 7.263915 4.439743 2.229621 5.887418 6.337632 4.840479 6.819487 7.100526 6.464445 3.988145 4.724727 5.690327 4.922409 4.331184 4.296199 0.000000 5.847111 5.352334 3.132772 2.100096 2.153942 5.395218 5.422302 4.471433 4.663344 6.884400 5.348904 5.519646 3.140307 6.738844 4.924635 1.079212 6.949209 7.357106 5.758250 8.002106 7.887186 9.339061 9.109947 10.392966 10.296463 6.343618 4.544823 5.029338 5.216317 3.586431 7.227546 7.205715 7.560272 4.433202 6.111739 5.838470 6.290119 4.168768 7.358762 4.098221 0.000000 6.852373 4.480031 6.276527 6.977716 7.413104 8.243987 6.767118 5.773507 8.953390 9.110490 8.535405 3.386971 6.586689 2.136253 3.871866 7.581637 2.156227 1.083883 3.384555 2.726061 3.959281 2.821056 4.929862 4.071482 4.981473 6.590286 5.975750 8.924026 10.014224 8.715862 9.137951 10.144964 8.915041 8.257694 8.220410 9.626485 6.091359 6.437732 2.474699 4.952539 8.353044 0.000000 7.143494 4.587615 4.937352 4.722752 5.934905 7.391198 6.435968 4.939380 7.871097 8.713766 7.047927 3.379170 5.669182 3.856086 2.136402 5.358109 2.150416 3.384999 1.083915 2.721374 2.816034 3.956848 4.067691 4.927836 4.978785 6.564306 4.549433 8.264852 8.768255 7.227284 9.145094 9.484386 8.700155 6.301207 6.901567 7.995129 6.888733 6.238353 4.939335 2.440106 5.700737 4.288719 0.000000 8.786667 6.268967 6.637382 6.494367 7.066311 9.430266 8.357634 6.864302 9.739152 10.759618 9.277025 4.964717 6.979569 4.917663 4.063383 6.749753 2.717124 3.951637 2.814787 2.153708 1.084215 3.392289 2.146604 3.865689 3.395730 8.558340 6.711578 9.964948 10.690253 9.039855 11.048860 11.579944 10.809586 8.517829 9.207414 10.241697 8.403481 7.404510 5.895495 4.560484 6.974436 4.414498 2.419072 0.000000 8.782597 6.207792 7.887872 8.305354 9.154697 9.763304 8.401885 7.310338 10.612222 10.656353 9.721642 4.969935 8.444835 4.062328 4.932566 9.031468 2.717606 2.816520 3.949584 2.153929 3.392500 1.084306 3.865581 2.146467 3.395587 8.082940 7.178859 10.768885 11.614432 10.311483 10.864426 11.636618 10.321112 9.367968 9.240527 10.771457 8.101793 8.496335 4.602359 5.899635 9.651714 2.424852 4.413655 4.291919 0.000000 11.188299 8.617607 9.100838 8.909072 9.456966 11.846770 10.756991 9.278877 12.195250 13.151798 11.620976 7.267717 9.425726 6.995502 6.421336 9.125988 4.656550 5.790425 5.076308 3.409594 2.147065 3.865848 1.084383 3.393255 2.152802 10.877793 9.068524 12.430103 13.135533 11.486643 13.454212 13.978676 13.137176 10.853944 11.476341 12.570252 10.748264 9.818554 7.892174 6.930963 9.242297 5.900442 4.589253 2.465653 4.949953 0.000000 11.182710 8.572866 10.050487 10.308440 11.101571 12.118241 10.793720 9.616477 12.905857 13.071792 11.988236 7.271284 10.553499 6.418250 7.008206 10.923620 4.656874 5.077855 5.788517 3.409818 3.866103 2.147276 3.393273 1.084408 2.152782 10.511653 9.426767 13.083002 13.902000 12.515062 13.304527 14.031264 12.744077 11.543063 11.514050 13.015923 10.509836 10.659808 6.971410 7.883914 11.401619 4.592996 5.899268 4.950089 2.465584 4.292755 0.000000 12.225472 9.572953 10.565009 10.570557 11.242247 13.028216 11.807293 10.445193 13.601926 14.177062 12.818466 8.195505 10.976183 7.591925 7.600148 10.976224 5.382654 6.225808 6.224081 3.899466 3.399637 3.399568 2.154748 2.154725 1.084034 11.718598 10.221572 13.815278 14.577684 13.030976 14.454857 15.076546 13.994080 12.188780 12.491495 13.811303 11.652209 11.229482 8.331287 8.305061 11.243175 5.977894 5.975664 4.290890 4.290748 2.483905 2.483862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5599016 0.0909082 0.0847246 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= 1.84D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.74D-07 NBFU= 684 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 -1091.01258432547 -1091.01258432555 -0.000000000083 -1091.01258433 2 1.086337435497e+03 -6.791793448714e+03 2.487686374201e+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. PT823.400S Wed Jul 7 18:10:09 2021 GINC-CIBELES28 PAULAPLA 07-Jul-2021 0 Wavefunction bitertanol_RR CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0125843 RMSD=4.925e-09 Dipole=0.3459442,-1.0408408,0.3761418 Quadrupole=3.2291353,-0.5592775,-2.6698578,4.6857339,-4.0524216,6.2840911 PG=C01 [X(C20H23N3O2)] 0 -3.6368864234 -1.2220731595 -1.3623595891 0 -1.0681549534 -1.0329386546 -0.5275818593 0 -2.1648826139 0.9949536948 -0.0102466747 0 -2.0564137112 1.923195296 0.9806107978 0 -2.4734753007 2.9212351255 -1.0074528009 0 -4.6014580668 -0.8354075913 0.8262338813 0 -3.3329800707 -1.2367687801 0.0298993329 0 -2.0504339352 -0.4240826109 0.2944521382 0 -5.2307243011 0.4778232619 0.3218414081 0 -5.621899764 -1.9768485682 0.6343072564 0 -4.2595880418 -0.7092392921 2.3223884449 0 0.2734664867 -0.7688792333 -0.3271088113 0 -2.4143731787 1.6149537942 -1.1870631369 0 1.1460226268 -1.4683866488 -1.1623040198 0 0.7759949303 0.1162443869 0.6252523083 0 -2.2525088243 3.0569875209 0.3304043678 0 3.0527493042 -0.4081656685 -0.0870582405 0 2.5159503295 -1.288330155 -1.0403067889 0 2.156408764 0.2824294861 0.7349736898 0 4.5178784214 -0.2151227065 0.0393444771 0 5.0607503269 1.0618242382 0.2455641 0 5.3977934217 -1.3043532498 -0.0449676036 0 6.4360814551 1.2431954188 0.3658138638 0 6.7734551938 -1.1232920056 0.0725126514 0 7.2990172061 0.1514726077 0.2791931096 0 -3.0678130977 -2.2576595272 0.3395785854 0 -1.7754245151 -0.481756373 1.3481754888 0 -5.3985768875 0.44304134 -0.7554195719 0 -6.1974075712 0.6236690233 0.8121728327 0 -4.6170117999 1.3487482473 0.5515891818 0 -5.861719535 -2.110587073 -0.422009526 0 -6.5462612791 -1.7495391722 1.1720447729 0 -5.2338247414 -2.9246972591 1.0214668071 0 -3.6263635432 0.157807107 2.52520702 0 -3.7553545988 -1.6068427394 2.6970106482 0 -5.1796698813 -0.5853987791 2.899523101 0 -2.9074793175 -1.6485919543 -1.8256987901 0 -2.5541186131 1.0769334504 -2.1091657347 0 0.7341438842 -2.1422932164 -1.9039444028 0 0.1231684255 0.6848059047 1.2727751789 0 -2.2305751383 4.010954249 0.8345514956 0 3.1803305094 -1.8215968596 -1.7104030326 0 2.5380446588 0.9571583673 1.4925798255 0 4.4008347193 1.9210653004 0.2872564493 0 4.9982957343 -2.303327659 -0.1797676883 0 6.8349368443 2.2401693336 0.5169561886 0 7.4350813921 -1.9803565846 0.0122422816 0 8.3698517273 0.2927016403 0.3713804332 Gaussian 16 7-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 geom=checkguess=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/gas/CONF40/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF40 gas 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 2126.8110100358 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 -0.0539553449 0.000000 2.707583 0.000000 2.984998 2.362794 0.000000 4.228489 3.462662 1.362056 0.000000 4.318158 4.223824 2.190938 2.263277 0.000000 2.422777 3.788940 3.160193 3.756457 4.690744 0.000000 1.425118 2.341317 2.519256 3.538198 4.370794 1.550573 0.000000 2.428713 1.418209 1.455886 2.445519 3.614564 2.638125 1.541224 0.000000 2.875152 4.508980 3.126834 3.549553 3.916594 1.541092 2.574197 3.305818 0.000000 2.914900 4.793490 4.604131 5.295560 6.049725 1.543057 2.480359 3.909214 2.505208 0.000000 3.772019 4.290962 3.568368 3.685655 5.240075 1.539894 2.528319 3.012342 2.520796 2.512438 0.000000 4.070379 1.381979 3.026063 3.792853 4.650323 5.009942 3.654153 2.430172 5.680803 6.094166 5.250902 0.000000 3.094186 3.042787 1.353345 2.218549 1.319895 3.852399 3.233753 2.546568 3.391415 5.148462 4.595970 3.694139 0.000000 4.793424 2.344156 4.284551 5.133275 5.691531 6.114612 4.640739 3.664702 6.830324 7.020763 6.476111 1.395785 4.709991 0.000000 5.021476 2.459784 3.134446 3.378445 4.592685 5.464708 4.366780 2.896564 6.025236 6.731581 5.377619 1.393905 3.963466 2.417299 0.000000 4.805446 4.343539 2.091819 1.321630 1.362761 4.573199 4.437800 3.487116 3.939788 6.065036 4.709653 4.631429 2.099612 5.852966 4.231636 0.000000 6.858576 4.191212 5.403548 5.716529 6.516993 7.720332 6.440326 5.117449 8.340750 8.844810 7.704957 2.812855 5.932323 2.432248 2.442540 6.350380 0.000000 6.161616 3.629590 5.308918 5.941760 6.528085 7.372016 5.946258 4.835325 8.061372 8.336846 7.586237 2.409816 5.723520 1.387085 2.788254 6.595365 1.404110 0.000000 6.342287 3.704329 4.442590 4.527728 5.606708 6.850303 5.739206 4.288443 7.401256 8.100405 6.683435 2.403901 5.134384 2.772346 1.394704 5.224979 1.398601 2.397536 0.000000 8.335401 5.673975 6.791615 6.977084 7.733793 9.174216 7.917059 6.576585 9.777282 10.308868 9.082971 4.296041 7.273883 3.792630 3.801945 7.525262 1.483188 2.514983 2.511573 0.000000 9.135124 6.522980 7.230469 7.206683 7.860790 9.863820 8.705444 7.264933 10.308313 11.113220 9.711775 5.157278 7.631241 4.869205 4.404249 7.581005 2.510692 3.694956 3.046667 1.402794 0.000000 9.130593 6.489613 7.904561 8.187435 8.985480 10.048081 8.731356 7.507741 10.783139 11.061071 9.961102 5.159948 8.417641 4.399193 4.881425 8.814155 2.510808 3.048930 3.692257 1.402777 2.407655 0.000000 10.513268 7.892560 8.612760 8.541829 9.169617 11.240990 10.084524 8.649038 11.691967 12.483416 11.047060 6.519694 8.993341 6.137796 5.777015 8.875962 3.791968 4.873728 4.401698 2.431620 1.392441 2.781508 0.000000 10.509226 7.865057 9.186278 9.384685 10.150382 11.403492 10.107162 8.854331 12.113053 12.437403 11.267716 6.521898 9.669577 5.771643 6.149106 9.950340 3.792166 4.403629 4.871553 2.431769 2.781733 1.392491 2.408342 0.000000 11.143398 8.489010 9.505821 9.547517 10.238586 11.953849 10.725145 9.367162 12.534063 13.099846 11.769317 7.111470 9.931850 6.523895 6.532290 9.983801 4.298619 5.166415 5.164427 2.815431 2.416549 2.416436 1.394281 1.394259 0.000000 2.071926 2.500108 3.393693 4.348954 5.384114 2.147487 1.099287 2.097403 3.487315 2.586325 2.783787 3.718210 4.213639 4.542578 4.526797 5.376828 6.408114 5.832846 5.822447 7.861604 8.780738 8.527788 10.128212 9.910029 10.643248 0.000000 3.370476 2.079062 2.043933 2.449051 4.197215 2.895506 2.175747 1.090545 3.730047 4.188112 2.678042 2.662137 3.351400 3.976280 2.718449 3.712974 5.037517 4.977078 4.052075 6.433490 7.094482 7.353405 8.448037 8.667308 9.159104 2.416892 0.000000 2.498907 4.580718 3.364026 4.046568 3.842029 2.184367 2.775820 3.614443 1.090814 2.799479 3.478211 5.815864 3.234991 6.830146 6.335486 4.231958 8.520339 8.106698 7.702264 9.970001 10.525321 10.959915 11.914552 12.300294 12.743011 3.731657 4.290407 0.000000 3.832965 5.554145 4.132249 4.343382 4.738936 2.162442 3.504016 4.308504 1.093697 2.669370 2.795092 6.716351 4.392145 7.886775 6.994338 4.659975 9.350866 9.110984 8.361139 10.775815 11.280919 11.785612 12.656544 13.108862 13.515196 4.280159 4.589466 1.768644 0.000000 3.351562 4.408109 2.540427 2.659081 3.081895 2.201411 2.933564 3.129915 1.089925 3.475088 2.738393 5.401225 2.818758 6.639747 5.532541 2.925385 7.894292 7.769650 6.859292 9.281934 9.686850 10.377435 11.055158 11.665472 11.979124 3.930794 3.472739 1.771841 1.758208 0.000000 2.573635 4.914340 4.845672 5.720061 6.094438 2.184595 2.713356 4.228890 2.766105 1.091423 3.473085 6.280899 5.133143 7.075939 7.079180 6.347941 9.081750 8.440601 8.447220 10.561330 11.393428 11.294636 12.771235 12.683333 13.372120 2.899579 4.741777 2.616616 3.018617 3.803182 0.000000 3.894340 5.780302 5.303445 5.803823 6.569165 2.176576 3.448566 4.768592 2.722981 1.093287 2.763040 7.051088 5.827324 8.043598 7.575986 6.499798 9.773721 9.339748 8.947424 11.227316 11.978516 12.014148 13.347198 13.379686 14.003670 3.612587 4.939552 3.136831 2.425556 3.702209 1.771994 0.000000 3.336431 4.830228 5.083946 5.796522 6.775763 2.191606 2.728648 4.112858 3.473706 1.094948 2.747688 6.066009 5.782330 6.898706 6.747017 6.719104 8.730926 8.184597 8.061221 10.168681 11.066736 10.807132 12.409187 12.178684 12.926172 2.366752 4.246791 3.811316 3.682825 4.343222 1.772188 1.768095 0.000000 4.125210 4.157142 3.043890 2.822608 4.630915 2.196314 2.873582 2.792565 2.744304 3.480578 1.092647 4.919667 4.168111 6.246432 4.795030 3.887143 7.194081 7.247912 6.054826 8.523337 9.026625 9.496269 10.348616 10.761652 11.153859 3.305061 2.284824 3.739600 3.124385 2.508962 4.339184 3.740965 3.787743 0.000000 4.079285 4.236556 4.077768 4.277101 5.989136 2.193356 2.725589 3.174581 3.487689 2.806357 1.095575 5.106749 5.221516 6.239950 5.272034 5.441570 7.452392 7.307411 6.509062 8.800367 9.531793 9.559815 10.836169 10.861752 11.451491 2.540426 2.646752 4.338373 3.806760 3.752440 3.797212 3.183558 2.594236 1.777679 0.000000 4.577027 5.371210 4.478082 4.441846 5.906304 2.166878 3.474088 4.074866 2.788815 2.694977 1.093148 6.338889 5.402648 7.569180 6.413623 5.332506 8.759213 8.674038 7.697821 10.117320 10.706215 11.003165 12.028679 12.294654 12.772108 3.716142 3.742500 3.803185 2.618142 3.093591 3.718060 2.491380 3.000391 1.762166 1.764379 0.000000 0.963658 2.333935 3.291755 4.621401 4.662747 3.250166 1.947792 2.594030 3.811960 3.677970 4.462870 3.624649 3.361806 4.111380 4.763380 5.217302 6.331339 5.491832 5.994068 7.789041 8.667708 8.501003 10.023337 9.879253 10.575603 2.255016 3.566025 3.424324 4.790111 4.190232 3.303228 4.715654 3.891874 4.765528 4.601688 5.349855 0.000000 2.648686 3.026724 2.136279 3.242004 2.149819 4.057736 3.245835 2.878216 3.665098 5.124794 5.073235 3.818113 1.076693 4.589798 4.414705 3.156435 6.142590 5.695834 5.559625 7.503242 7.970647 8.553616 9.326139 9.828751 10.180620 4.168902 3.871574 3.213315 4.691825 3.377725 4.893568 5.890033 5.744104 4.844782 5.634266 5.894390 2.762916 0.000000 4.499558 2.524544 4.672554 5.712799 6.060680 6.134368 4.593607 3.941963 6.884678 6.846122 6.697230 2.141238 4.954188 1.083432 3.391103 6.398822 3.418217 2.156376 3.855646 4.669797 5.797092 5.089947 7.008953 6.435684 7.288691 4.416060 4.430756 6.753764 7.941930 6.844844 6.760366 7.913297 6.692297 6.627358 6.450666 7.776272 3.675770 4.606322 0.000000 4.971734 2.758837 2.641498 2.523796 4.116262 4.983226 4.145136 2.628935 5.441625 6.363792 4.717373 2.166891 3.654463 3.407650 1.081078 3.486997 3.409718 3.868982 2.141309 4.652386 5.057373 5.789203 6.402128 6.995439 7.263915 4.439743 2.229621 5.887418 6.337632 4.840479 6.819487 7.100526 6.464445 3.988145 4.724727 5.690327 4.922409 4.331184 4.296199 0.000000 5.847111 5.352334 3.132772 2.100096 2.153942 5.395218 5.422302 4.471433 4.663344 6.884400 5.348904 5.519646 3.140307 6.738844 4.924635 1.079212 6.949209 7.357106 5.758250 8.002106 7.887186 9.339061 9.109947 10.392966 10.296463 6.343618 4.544823 5.029338 5.216317 3.586431 7.227546 7.205715 7.560272 4.433202 6.111739 5.838470 6.290119 4.168768 7.358762 4.098221 0.000000 6.852373 4.480031 6.276527 6.977716 7.413104 8.243987 6.767118 5.773507 8.953390 9.110490 8.535405 3.386971 6.586689 2.136253 3.871866 7.581637 2.156227 1.083883 3.384555 2.726061 3.959281 2.821056 4.929862 4.071482 4.981473 6.590286 5.975750 8.924026 10.014224 8.715862 9.137951 10.144964 8.915041 8.257694 8.220410 9.626485 6.091359 6.437732 2.474699 4.952539 8.353044 0.000000 7.143494 4.587615 4.937352 4.722752 5.934905 7.391198 6.435968 4.939380 7.871097 8.713766 7.047927 3.379170 5.669182 3.856086 2.136402 5.358109 2.150416 3.384999 1.083915 2.721374 2.816034 3.956848 4.067691 4.927836 4.978785 6.564306 4.549433 8.264852 8.768255 7.227284 9.145094 9.484386 8.700155 6.301207 6.901567 7.995129 6.888733 6.238353 4.939335 2.440106 5.700737 4.288719 0.000000 8.786667 6.268967 6.637382 6.494367 7.066311 9.430266 8.357634 6.864302 9.739152 10.759618 9.277025 4.964717 6.979569 4.917663 4.063383 6.749753 2.717124 3.951637 2.814787 2.153708 1.084215 3.392289 2.146604 3.865689 3.395730 8.558340 6.711578 9.964948 10.690253 9.039855 11.048860 11.579944 10.809586 8.517829 9.207414 10.241697 8.403481 7.404510 5.895495 4.560484 6.974436 4.414498 2.419072 0.000000 8.782597 6.207792 7.887872 8.305354 9.154697 9.763304 8.401885 7.310338 10.612222 10.656353 9.721642 4.969935 8.444835 4.062328 4.932566 9.031468 2.717606 2.816520 3.949584 2.153929 3.392500 1.084306 3.865581 2.146467 3.395587 8.082940 7.178859 10.768885 11.614432 10.311483 10.864426 11.636618 10.321112 9.367968 9.240527 10.771457 8.101793 8.496335 4.602359 5.899635 9.651714 2.424852 4.413655 4.291919 0.000000 11.188299 8.617607 9.100838 8.909072 9.456966 11.846770 10.756991 9.278877 12.195250 13.151798 11.620976 7.267717 9.425726 6.995502 6.421336 9.125988 4.656550 5.790425 5.076308 3.409594 2.147065 3.865848 1.084383 3.393255 2.152802 10.877793 9.068524 12.430103 13.135533 11.486643 13.454212 13.978676 13.137176 10.853944 11.476341 12.570252 10.748264 9.818554 7.892174 6.930963 9.242297 5.900442 4.589253 2.465653 4.949953 0.000000 11.182710 8.572866 10.050487 10.308440 11.101571 12.118241 10.793720 9.616477 12.905857 13.071792 11.988236 7.271284 10.553499 6.418250 7.008206 10.923620 4.656874 5.077855 5.788517 3.409818 3.866103 2.147276 3.393273 1.084408 2.152782 10.511653 9.426767 13.083002 13.902000 12.515062 13.304527 14.031264 12.744077 11.543063 11.514050 13.015923 10.509836 10.659808 6.971410 7.883914 11.401619 4.592996 5.899268 4.950089 2.465584 4.292755 0.000000 12.225472 9.572953 10.565009 10.570557 11.242247 13.028216 11.807293 10.445193 13.601926 14.177062 12.818466 8.195505 10.976183 7.591925 7.600148 10.976224 5.382654 6.225808 6.224081 3.899466 3.399637 3.399568 2.154748 2.154725 1.084034 11.718598 10.221572 13.815278 14.577684 13.030976 14.454857 15.076546 13.994080 12.188780 12.491495 13.811303 11.652209 11.229482 8.331287 8.305061 11.243175 5.977894 5.975664 4.290890 4.290748 2.483905 2.483862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5599016 0.0909082 0.0847246 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= 1.84D-06 NBF= 688 NBsUse= 684 1.00D-06 EigRej= 9.74D-07 NBFU= 684 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 -1091.01258432547 -1091.01258432561 -0.000000000139 -1091.01258433 2 1.086337435497e+03 -6.791793448714e+03 2.487686374201e+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 4.7181 262.79 0.2044 0.000 88 91 -0.20813 90 91 -0.43234 90 92 0.49717 -1090.83919833 2 Singlet-A 4.7534 260.83 0.4019 0.000 88 91 -0.15697 90 91 0.54420 90 92 0.40042 3 Singlet-A 4.8752 254.32 0.0029 0.000 89 91 0.36177 90 93 0.57877 4 Singlet-A 5.1430 241.07 0.0007 0.000 90 93 -0.11206 90 94 0.68565 5 Singlet-A 5.4238 228.59 0.0017 0.000 89 91 0.11477 90 95 0.65457 90 96 -0.16669 6 Singlet-A 5.5395 223.82 0.0324 0.000 87 93 0.25603 89 91 0.50960 90 93 -0.33186 90 95 -0.15608 7 Singlet-A 5.6581 219.13 0.0039 0.000 88 91 -0.14204 90 95 0.13978 90 96 0.65048 90 97 -0.11449 8 Singlet-A 5.6933 217.77 0.0071 0.000 87 91 0.48924 90 98 -0.46215 9 Singlet-A 5.7116 217.08 0.0341 0.000 87 92 0.32221 88 91 0.50582 89 92 -0.14817 90 92 0.21041 90 96 0.14926 10 Singlet-A 5.7372 216.11 0.0052 0.000 89 92 0.67529 90 98 -0.10705 PT34023S Wed Jul 7 18:45:40 2021 GINC-CIBELES28 PAULAPLA 07-Jul-2021 0 Electronic spectrum bitertanol_RRCONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0125843 RMSD=4.925e-09 PG=C01 [X(C20H23N3O2)] 0 -3.6368864234 -1.2220731595 -1.3623595891 0 -1.0681549534 -1.0329386546 -0.5275818593 0 -2.1648826139 0.9949536948 -0.0102466747 0 -2.0564137112 1.923195296 0.9806107978 0 -2.4734753007 2.9212351255 -1.0074528009 0 -4.6014580668 -0.8354075913 0.8262338813 0 -3.3329800707 -1.2367687801 0.0298993329 0 -2.0504339352 -0.4240826109 0.2944521382 0 -5.2307243011 0.4778232619 0.3218414081 0 -5.621899764 -1.9768485682 0.6343072564 0 -4.2595880418 -0.7092392921 2.3223884449 0 0.2734664867 -0.7688792333 -0.3271088113 0 -2.4143731787 1.6149537942 -1.1870631369 0 1.1460226268 -1.4683866488 -1.1623040198 0 0.7759949303 0.1162443869 0.6252523083 0 -2.2525088243 3.0569875209 0.3304043678 0 3.0527493042 -0.4081656685 -0.0870582405 0 2.5159503295 -1.288330155 -1.0403067889 0 2.156408764 0.2824294861 0.7349736898 0 4.5178784214 -0.2151227065 0.0393444771 0 5.0607503269 1.0618242382 0.2455641 0 5.3977934217 -1.3043532498 -0.0449676036 0 6.4360814551 1.2431954188 0.3658138638 0 6.7734551938 -1.1232920056 0.0725126514 0 7.2990172061 0.1514726077 0.2791931096 0 -3.0678130977 -2.2576595272 0.3395785854 0 -1.7754245151 -0.481756373 1.3481754888 0 -5.3985768875 0.44304134 -0.7554195719 0 -6.1974075712 0.6236690233 0.8121728327 0 -4.6170117999 1.3487482473 0.5515891818 0 -5.861719535 -2.110587073 -0.422009526 0 -6.5462612791 -1.7495391722 1.1720447729 0 -5.2338247414 -2.9246972591 1.0214668071 0 -3.6263635432 0.157807107 2.52520702 0 -3.7553545988 -1.6068427394 2.6970106482 0 -5.1796698813 -0.5853987791 2.899523101 0 -2.9074793175 -1.6485919543 -1.8256987901 0 -2.5541186131 1.0769334504 -2.1091657347 0 0.7341438842 -2.1422932164 -1.9039444028 0 0.1231684255 0.6848059047 1.2727751789 0 -2.2305751383 4.010954249 0.8345514956 0 3.1803305094 -1.8215968596 -1.7104030326 0 2.5380446588 0.9571583673 1.4925798255 0 4.4008347193 1.9210653004 0.2872564493 0 4.9982957343 -2.303327659 -0.1797676883 0 6.8349368443 2.2401693336 0.5169561886 0 7.4350813921 -1.9803565846 0.0122422816 0 8.3698517273 0.2927016403 0.3713804332 Gaussian 16 7-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 geom=checkguess=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/gas/CONF40/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bitertanol_RR CONF40 gas 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 2126.8110100358 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 -0.0539553449 0.000000 2.707583 0.000000 2.984998 2.362794 0.000000 4.228489 3.462662 1.362056 0.000000 4.318158 4.223824 2.190938 2.263277 0.000000 2.422777 3.788940 3.160193 3.756457 4.690744 0.000000 1.425118 2.341317 2.519256 3.538198 4.370794 1.550573 0.000000 2.428713 1.418209 1.455886 2.445519 3.614564 2.638125 1.541224 0.000000 2.875152 4.508980 3.126834 3.549553 3.916594 1.541092 2.574197 3.305818 0.000000 2.914900 4.793490 4.604131 5.295560 6.049725 1.543057 2.480359 3.909214 2.505208 0.000000 3.772019 4.290962 3.568368 3.685655 5.240075 1.539894 2.528319 3.012342 2.520796 2.512438 0.000000 4.070379 1.381979 3.026063 3.792853 4.650323 5.009942 3.654153 2.430172 5.680803 6.094166 5.250902 0.000000 3.094186 3.042787 1.353345 2.218549 1.319895 3.852399 3.233753 2.546568 3.391415 5.148462 4.595970 3.694139 0.000000 4.793424 2.344156 4.284551 5.133275 5.691531 6.114612 4.640739 3.664702 6.830324 7.020763 6.476111 1.395785 4.709991 0.000000 5.021476 2.459784 3.134446 3.378445 4.592685 5.464708 4.366780 2.896564 6.025236 6.731581 5.377619 1.393905 3.963466 2.417299 0.000000 4.805446 4.343539 2.091819 1.321630 1.362761 4.573199 4.437800 3.487116 3.939788 6.065036 4.709653 4.631429 2.099612 5.852966 4.231636 0.000000 6.858576 4.191212 5.403548 5.716529 6.516993 7.720332 6.440326 5.117449 8.340750 8.844810 7.704957 2.812855 5.932323 2.432248 2.442540 6.350380 0.000000 6.161616 3.629590 5.308918 5.941760 6.528085 7.372016 5.946258 4.835325 8.061372 8.336846 7.586237 2.409816 5.723520 1.387085 2.788254 6.595365 1.404110 0.000000 6.342287 3.704329 4.442590 4.527728 5.606708 6.850303 5.739206 4.288443 7.401256 8.100405 6.683435 2.403901 5.134384 2.772346 1.394704 5.224979 1.398601 2.397536 0.000000 8.335401 5.673975 6.791615 6.977084 7.733793 9.174216 7.917059 6.576585 9.777282 10.308868 9.082971 4.296041 7.273883 3.792630 3.801945 7.525262 1.483188 2.514983 2.511573 0.000000 9.135124 6.522980 7.230469 7.206683 7.860790 9.863820 8.705444 7.264933 10.308313 11.113220 9.711775 5.157278 7.631241 4.869205 4.404249 7.581005 2.510692 3.694956 3.046667 1.402794 0.000000 9.130593 6.489613 7.904561 8.187435 8.985480 10.048081 8.731356 7.507741 10.783139 11.061071 9.961102 5.159948 8.417641 4.399193 4.881425 8.814155 2.510808 3.048930 3.692257 1.402777 2.407655 0.000000 10.513268 7.892560 8.612760 8.541829 9.169617 11.240990 10.084524 8.649038 11.691967 12.483416 11.047060 6.519694 8.993341 6.137796 5.777015 8.875962 3.791968 4.873728 4.401698 2.431620 1.392441 2.781508 0.000000 10.509226 7.865057 9.186278 9.384685 10.150382 11.403492 10.107162 8.854331 12.113053 12.437403 11.267716 6.521898 9.669577 5.771643 6.149106 9.950340 3.792166 4.403629 4.871553 2.431769 2.781733 1.392491 2.408342 0.000000 11.143398 8.489010 9.505821 9.547517 10.238586 11.953849 10.725145 9.367162 12.534063 13.099846 11.769317 7.111470 9.931850 6.523895 6.532290 9.983801 4.298619 5.166415 5.164427 2.815431 2.416549 2.416436 1.394281 1.394259 0.000000 2.071926 2.500108 3.393693 4.348954 5.384114 2.147487 1.099287 2.097403 3.487315 2.586325 2.783787 3.718210 4.213639 4.542578 4.526797 5.376828 6.408114 5.832846 5.822447 7.861604 8.780738 8.527788 10.128212 9.910029 10.643248 0.000000 3.370476 2.079062 2.043933 2.449051 4.197215 2.895506 2.175747 1.090545 3.730047 4.188112 2.678042 2.662137 3.351400 3.976280 2.718449 3.712974 5.037517 4.977078 4.052075 6.433490 7.094482 7.353405 8.448037 8.667308 9.159104 2.416892 0.000000 2.498907 4.580718 3.364026 4.046568 3.842029 2.184367 2.775820 3.614443 1.090814 2.799479 3.478211 5.815864 3.234991 6.830146 6.335486 4.231958 8.520339 8.106698 7.702264 9.970001 10.525321 10.959915 11.914552 12.300294 12.743011 3.731657 4.290407 0.000000 3.832965 5.554145 4.132249 4.343382 4.738936 2.162442 3.504016 4.308504 1.093697 2.669370 2.795092 6.716351 4.392145 7.886775 6.994338 4.659975 9.350866 9.110984 8.361139 10.775815 11.280919 11.785612 12.656544 13.108862 13.515196 4.280159 4.589466 1.768644 0.000000 3.351562 4.408109 2.540427 2.659081 3.081895 2.201411 2.933564 3.129915 1.089925 3.475088 2.738393 5.401225 2.818758 6.639747 5.532541 2.925385 7.894292 7.769650 6.859292 9.281934 9.686850 10.377435 11.055158 11.665472 11.979124 3.930794 3.472739 1.771841 1.758208 0.000000 2.573635 4.914340 4.845672 5.720061 6.094438 2.184595 2.713356 4.228890 2.766105 1.091423 3.473085 6.280899 5.133143 7.075939 7.079180 6.347941 9.081750 8.440601 8.447220 10.561330 11.393428 11.294636 12.771235 12.683333 13.372120 2.899579 4.741777 2.616616 3.018617 3.803182 0.000000 3.894340 5.780302 5.303445 5.803823 6.569165 2.176576 3.448566 4.768592 2.722981 1.093287 2.763040 7.051088 5.827324 8.043598 7.575986 6.499798 9.773721 9.339748 8.947424 11.227316 11.978516 12.014148 13.347198 13.379686 14.003670 3.612587 4.939552 3.136831 2.425556 3.702209 1.771994 0.000000 3.336431 4.830228 5.083946 5.796522 6.775763 2.191606 2.728648 4.112858 3.473706 1.094948 2.747688 6.066009 5.782330 6.898706 6.747017 6.719104 8.730926 8.184597 8.061221 10.168681 11.066736 10.807132 12.409187 12.178684 12.926172 2.366752 4.246791 3.811316 3.682825 4.343222 1.772188 1.768095 0.000000 4.125210 4.157142 3.043890 2.822608 4.630915 2.196314 2.873582 2.792565 2.744304 3.480578 1.092647 4.919667 4.168111 6.246432 4.795030 3.887143 7.194081 7.247912 6.054826 8.523337 9.026625 9.496269 10.348616 10.761652 11.153859 3.305061 2.284824 3.739600 3.124385 2.508962 4.339184 3.740965 3.787743 0.000000 4.079285 4.236556 4.077768 4.277101 5.989136 2.193356 2.725589 3.174581 3.487689 2.806357 1.095575 5.106749 5.221516 6.239950 5.272034 5.441570 7.452392 7.307411 6.509062 8.800367 9.531793 9.559815 10.836169 10.861752 11.451491 2.540426 2.646752 4.338373 3.806760 3.752440 3.797212 3.183558 2.594236 1.777679 0.000000 4.577027 5.371210 4.478082 4.441846 5.906304 2.166878 3.474088 4.074866 2.788815 2.694977 1.093148 6.338889 5.402648 7.569180 6.413623 5.332506 8.759213 8.674038 7.697821 10.117320 10.706215 11.003165 12.028679 12.294654 12.772108 3.716142 3.742500 3.803185 2.618142 3.093591 3.718060 2.491380 3.000391 1.762166 1.764379 0.000000 0.963658 2.333935 3.291755 4.621401 4.662747 3.250166 1.947792 2.594030 3.811960 3.677970 4.462870 3.624649 3.361806 4.111380 4.763380 5.217302 6.331339 5.491832 5.994068 7.789041 8.667708 8.501003 10.023337 9.879253 10.575603 2.255016 3.566025 3.424324 4.790111 4.190232 3.303228 4.715654 3.891874 4.765528 4.601688 5.349855 0.000000 2.648686 3.026724 2.136279 3.242004 2.149819 4.057736 3.245835 2.878216 3.665098 5.124794 5.073235 3.818113 1.076693 4.589798 4.414705 3.156435 6.142590 5.695834 5.559625 7.503242 7.970647 8.553616 9.326139 9.828751 10.180620 4.168902 3.871574 3.213315 4.691825 3.377725 4.893568 5.890033 5.744104 4.844782 5.634266 5.894390 2.762916 0.000000 4.499558 2.524544 4.672554 5.712799 6.060680 6.134368 4.593607 3.941963 6.884678 6.846122 6.697230 2.141238 4.954188 1.083432 3.391103 6.398822 3.418217 2.156376 3.855646 4.669797 5.797092 5.089947 7.008953 6.435684 7.288691 4.416060 4.430756 6.753764 7.941930 6.844844 6.760366 7.913297 6.692297 6.627358 6.450666 7.776272 3.675770 4.606322 0.000000 4.971734 2.758837 2.641498 2.523796 4.116262 4.983226 4.145136 2.628935 5.441625 6.363792 4.717373 2.166891 3.654463 3.407650 1.081078 3.486997 3.409718 3.868982 2.141309 4.652386 5.057373 5.789203 6.402128 6.995439 7.263915 4.439743 2.229621 5.887418 6.337632 4.840479 6.819487 7.100526 6.464445 3.988145 4.724727 5.690327 4.922409 4.331184 4.296199 0.000000 5.847111 5.352334 3.132772 2.100096 2.153942 5.395218 5.422302 4.471433 4.663344 6.884400 5.348904 5.519646 3.140307 6.738844 4.924635 1.079212 6.949209 7.357106 5.758250 8.002106 7.887186 9.339061 9.109947 10.392966 10.296463 6.343618 4.544823 5.029338 5.216317 3.586431 7.227546 7.205715 7.560272 4.433202 6.111739 5.838470 6.290119 4.168768 7.358762 4.098221 0.000000 6.852373 4.480031 6.276527 6.977716 7.413104 8.243987 6.767118 5.773507 8.953390 9.110490 8.535405 3.386971 6.586689 2.136253 3.871866 7.581637 2.156227 1.083883 3.384555 2.726061 3.959281 2.821056 4.929862 4.071482 4.981473 6.590286 5.975750 8.924026 10.014224 8.715862 9.137951 10.144964 8.915041 8.257694 8.220410 9.626485 6.091359 6.437732 2.474699 4.952539 8.353044 0.000000 7.143494 4.587615 4.937352 4.722752 5.934905 7.391198 6.435968 4.939380 7.871097 8.713766 7.047927 3.379170 5.669182 3.856086 2.136402 5.358109 2.150416 3.384999 1.083915 2.721374 2.816034 3.956848 4.067691 4.927836 4.978785 6.564306 4.549433 8.264852 8.768255 7.227284 9.145094 9.484386 8.700155 6.301207 6.901567 7.995129 6.888733 6.238353 4.939335 2.440106 5.700737 4.288719 0.000000 8.786667 6.268967 6.637382 6.494367 7.066311 9.430266 8.357634 6.864302 9.739152 10.759618 9.277025 4.964717 6.979569 4.917663 4.063383 6.749753 2.717124 3.951637 2.814787 2.153708 1.084215 3.392289 2.146604 3.865689 3.395730 8.558340 6.711578 9.964948 10.690253 9.039855 11.048860 11.579944 10.809586 8.517829 9.207414 10.241697 8.403481 7.404510 5.895495 4.560484 6.974436 4.414498 2.419072 0.000000 8.782597 6.207792 7.887872 8.305354 9.154697 9.763304 8.401885 7.310338 10.612222 10.656353 9.721642 4.969935 8.444835 4.062328 4.932566 9.031468 2.717606 2.816520 3.949584 2.153929 3.392500 1.084306 3.865581 2.146467 3.395587 8.082940 7.178859 10.768885 11.614432 10.311483 10.864426 11.636618 10.321112 9.367968 9.240527 10.771457 8.101793 8.496335 4.602359 5.899635 9.651714 2.424852 4.413655 4.291919 0.000000 11.188299 8.617607 9.100838 8.909072 9.456966 11.846770 10.756991 9.278877 12.195250 13.151798 11.620976 7.267717 9.425726 6.995502 6.421336 9.125988 4.656550 5.790425 5.076308 3.409594 2.147065 3.865848 1.084383 3.393255 2.152802 10.877793 9.068524 12.430103 13.135533 11.486643 13.454212 13.978676 13.137176 10.853944 11.476341 12.570252 10.748264 9.818554 7.892174 6.930963 9.242297 5.900442 4.589253 2.465653 4.949953 0.000000 11.182710 8.572866 10.050487 10.308440 11.101571 12.118241 10.793720 9.616477 12.905857 13.071792 11.988236 7.271284 10.553499 6.418250 7.008206 10.923620 4.656874 5.077855 5.788517 3.409818 3.866103 2.147276 3.393273 1.084408 2.152782 10.511653 9.426767 13.083002 13.902000 12.515062 13.304527 14.031264 12.744077 11.543063 11.514050 13.015923 10.509836 10.659808 6.971410 7.883914 11.401619 4.592996 5.899268 4.950089 2.465584 4.292755 0.000000 12.225472 9.572953 10.565009 10.570557 11.242247 13.028216 11.807293 10.445193 13.601926 14.177062 12.818466 8.195505 10.976183 7.591925 7.600148 10.976224 5.382654 6.225808 6.224081 3.899466 3.399637 3.399568 2.154748 2.154725 1.084034 11.718598 10.221572 13.815278 14.577684 13.030976 14.454857 15.076546 13.994080 12.188780 12.491495 13.811303 11.652209 11.229482 8.331287 8.305061 11.243175 5.977894 5.975664 4.290890 4.290748 2.483905 2.483862 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5599016 0.0909082 0.0847246 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= 1.33D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 9.07D-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 -1091.01910423007 -1091.08697959608 -0.067875366016 -1091.08695507210 0.000024523986 -1091.08724127487 -0.000286202777 -1091.08729565840 -0.000054383528 -1091.08730292303 -0.000007264628 -1091.08730348284 -0.000000559809 -1091.08730355242 -0.000000069578 -1091.08730355702 -0.000000004605 -1091.08730355726 -0.000000000236 -1091.08730355784 -0.000000000583 -1091.08730355767 0.000000000174 -1091.08730356 12 1.085988216385e+03 -6.791853860056e+03 2.488021285422e+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. PT27228.500S Wed Jul 7 19:14:05 2021 GINC-CIBELES28 PAULAPLA 07-Jul-2021 0 Single Point bitertanol_RR CONF40 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0873036 RMSD=6.594e-09 Dipole=0.299138,-1.0299453,0.3482682 Quadrupole=3.0066002,-0.6042223,-2.4023779,4.6534178,-3.8217053,6.0619829 PG=C01 [X(C20H23N3O2)] 0 -3.6368864234 -1.2220731595 -1.3623595891 0 -1.0681549534 -1.0329386546 -0.5275818593 0 -2.1648826139 0.9949536948 -0.0102466747 0 -2.0564137112 1.923195296 0.9806107978 0 -2.4734753007 2.9212351255 -1.0074528009 0 -4.6014580668 -0.8354075913 0.8262338813 0 -3.3329800707 -1.2367687801 0.0298993329 0 -2.0504339352 -0.4240826109 0.2944521382 0 -5.2307243011 0.4778232619 0.3218414081 0 -5.621899764 -1.9768485682 0.6343072564 0 -4.2595880418 -0.7092392921 2.3223884449 0 0.2734664867 -0.7688792333 -0.3271088113 0 -2.4143731787 1.6149537942 -1.1870631369 0 1.1460226268 -1.4683866488 -1.1623040198 0 0.7759949303 0.1162443869 0.6252523083 0 -2.2525088243 3.0569875209 0.3304043678 0 3.0527493042 -0.4081656685 -0.0870582405 0 2.5159503295 -1.288330155 -1.0403067889 0 2.156408764 0.2824294861 0.7349736898 0 4.5178784214 -0.2151227065 0.0393444771 0 5.0607503269 1.0618242382 0.2455641 0 5.3977934217 -1.3043532498 -0.0449676036 0 6.4360814551 1.2431954188 0.3658138638 0 6.7734551938 -1.1232920056 0.0725126514 0 7.2990172061 0.1514726077 0.2791931096 0 -3.0678130977 -2.2576595272 0.3395785854 0 -1.7754245151 -0.481756373 1.3481754888 0 -5.3985768875 0.44304134 -0.7554195719 0 -6.1974075712 0.6236690233 0.8121728327 0 -4.6170117999 1.3487482473 0.5515891818 0 -5.861719535 -2.110587073 -0.422009526 0 -6.5462612791 -1.7495391722 1.1720447729 0 -5.2338247414 -2.9246972591 1.0214668071 0 -3.6263635432 0.157807107 2.52520702 0 -3.7553545988 -1.6068427394 2.6970106482 0 -5.1796698813 -0.5853987791 2.899523101 0 -2.9074793175 -1.6485919543 -1.8256987901 0 -2.5541186131 1.0769334504 -2.1091657347 0 0.7341438842 -2.1422932164 -1.9039444028 0 0.1231684255 0.6848059047 1.2727751789 0 -2.2305751383 4.010954249 0.8345514956 0 3.1803305094 -1.8215968596 -1.7104030326 0 2.5380446588 0.9571583673 1.4925798255 0 4.4008347193 1.9210653004 0.2872564493 0 4.9982957343 -2.303327659 -0.1797676883 0 6.8349368443 2.2401693336 0.5169561886 0 7.4350813921 -1.9803565846 0.0122422816 0 8.3698517273 0.2927016403 0.3713804332