Gaussian 16 GINC-CIBELES2-300 PAULAPLA Optimization oxpoconazole CONF42 water EM64L-G16RevC.01 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2927397/Gau-5663.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927397/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF42/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF42 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 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 -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 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7351 1.4077 1.4081 1.2134 1.4914 1.4907 1.3385 1.4264 1.3736 1.3586 1.3018 1.3715 1.5233 1.5272 1.5334 1.522 1.5251 1.0965 1.089 1.524 1.0938 1.0904 1.0905 1.0861 1.0906 1.0888 1.0909 1.0914 1.0874 1.0897 1.0907 1.5324 1.0912 1.0926 1.5031 1.0927 1.0926 1.3908 1.3937 1.3586 1.0769 1.0776 1.3885 1.0832 1.385 1.0836 1.0781 1.3841 1.0816 1.3862 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 106.8867 110.617 119.7664 127.9588 124.798 127.2512 106.9774 105.4624 101.7409 108.6948 110.0306 112.3187 112.6646 110.9509 98.5756 113.5777 113.9579 109.9579 109.2248 110.8143 104.6453 111.7181 109.0765 111.1721 112.265 107.9781 115.485 107.4191 107.6971 109.8293 110.3612 105.5416 112.3475 111.9285 108.8002 107.8291 108.0005 107.7637 113.0533 111.8198 108.6558 108.6423 106.8592 107.5505 112.8026 112.1162 108.8474 108.5124 106.6405 107.6548 112.3436 110.4606 110.5107 109.1287 108.0605 106.1138 126.0575 118.0535 115.8779 111.5555 108.6248 110.0736 109.9309 109.9039 106.6209 121.6154 120.283 118.0097 105.242 122.3884 132.3305 111.7221 122.5093 125.7227 121.4014 119.7086 118.8885 121.5716 119.749 118.6795 110.5651 121.9051 127.5293 119.0776 120.1403 120.7805 118.9518 120.2344 120.8135 119.5311 119.4936 120.9746 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 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 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 -35.8959 -154.5685 83.7529 44.2213 -76.1706 164.5355 14.545 130.5982 -103.2239 -178.9863 -62.9332 63.2447 9.9577 126.2176 -105.5988 -155.1146 -38.8547 89.3289 -8.9715 169.7855 154.9026 -26.3404 -53.2437 127.8949 113.9713 -64.8901 171.0993 -10.9191 1.7122 179.6938 -170.2366 7.4318 -1.1893 176.4791 0.1362 -177.4418 1.0012 -178.7595 56.9625 -65.9525 -179.2109 -54.8225 -177.7375 69.0041 178.0775 55.1626 -58.0958 -63.3938 175.1156 56.1377 49.3713 -72.1193 168.9028 176.2812 54.7906 -64.1873 -31.4036 89.3513 -149.5686 -150.424 -29.6691 91.411 87.7726 -151.4724 -30.3923 79.2229 -43.7744 -162.3296 -171.4127 65.59 -52.9652 -50.5609 -173.5582 67.8866 -73.6655 49.1977 168.1864 177.2014 -59.9354 59.0533 55.9165 178.7797 -62.2316 160.2614 -77.6318 39.4886 -78.11 43.9969 161.1172 37.8432 159.9501 -82.9296 -63.0525 175.6213 59.2285 174.0876 52.7615 -63.6313 59.121 -62.2052 -178.598 109.6659 -66.779 -129.7699 53.7852 -12.7127 170.8424 -175.9843 3.5579 0.5385 -179.9193 175.3103 -4.7615 -1.2607 178.6675 -1.6981 178.0458 -179.3925 0.3514 0.4709 -179.9855 -179.0749 0.4687 0.9503 -179.2598 -178.9787 0.8112 179.4977 -0.8023 -0.0429 179.6571 179.8062 0.106 0.0176 -179.6826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 727 A 702 A 1109 727 2544.2123471670 49 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= 702 RedAO= T EigKep= 1.20D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 9.42D-07 NBFU= 701 Berny optimization. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00261 0.00416 0.00466 0.00517 0.00619 0.00714 0.00774 0.00870 0.01302 0.01480 0.01721 0.01930 0.02206 0.02225 0.02252 0.02266 0.02269 0.02278 0.02285 0.02294 0.02309 0.02485 0.02515 0.02691 0.03374 0.03449 0.04108 0.04456 0.04653 0.04778 0.04880 0.05065 0.05115 0.05387 0.05491 0.05556 0.05591 0.05718 0.05756 0.05862 0.05892 0.05912 0.06447 0.06894 0.07733 0.08392 0.08914 0.09107 0.09158 0.09672 0.10630 0.11172 0.12324 0.12718 0.13088 0.13884 0.15345 0.15832 0.15897 0.15959 0.15989 0.15991 0.15997 0.15998 0.15999 0.16001 0.16006 0.16008 0.16021 0.16070 0.16101 0.16226 0.16717 0.18250 0.19455 0.21423 0.22067 0.22806 0.23207 0.23335 0.23573 0.24881 0.24949 0.25002 0.25842 0.26586 0.27515 0.28057 0.28935 0.29629 0.29978 0.30018 0.30272 0.30628 0.31700 0.32002 0.33096 0.34102 0.34338 0.34442 0.34503 0.34552 0.34659 0.34678 0.34678 0.34712 0.34739 0.34760 0.34845 0.34942 0.35022 0.35065 0.35300 0.35427 0.35604 0.35630 0.35776 0.35804 0.35864 0.36264 0.36386 0.36412 0.40413 0.41161 0.42614 0.43182 0.43309 0.44984 0.46928 0.47593 0.47676 0.48179 0.49303 0.50292 0.52556 0.53686 0.62549 0.65215 0.95308 1.09241 -4.17791064e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.93990 1.93562 1.89040 1.89588 1.90047 1.90094 1.95742 1.93894 1.88821 1.90444 1.88049 1.89229 1.95565 1.94077 1.89026 1.90447 1.87919 1.89138 1.96319 1.92250 1.91987 1.91079 1.88258 1.86175 2.19395 2.05275 2.03649 1.94269 1.89653 1.91988 1.91184 1.91899 1.87242 2.12483 2.09355 2.06203 1.84023 2.12259 2.31997 1.94532 2.13192 2.20498 2.11819 2.08781 2.07704 2.12117 2.08641 2.07537 1.92744 2.12484 2.23090 2.07267 2.10583 2.10460 2.07092 2.10647 2.10566 2.08222 2.07976 2.12119 -0.60076 -2.67986 1.46446 0.77024 -1.32626 2.86166 0.21656 2.24562 -1.83000 -3.09870 -1.06963 1.13793 0.20966 2.25044 -1.79999 -2.73712 -0.69634 1.53641 -0.08868 3.04966 2.84278 -0.30206 -1.02265 2.12193 1.90787 -1.23074 2.99790 -0.17002 0.03009 -3.13783 -2.98284 0.11436 -0.02373 3.07347 0.00694 -3.08799 0.01298 -3.12510 1.04264 -1.10446 -3.08849 -0.91348 -3.06058 1.23857 -3.11937 1.01672 -0.96732 -1.03580 3.13638 1.05128 0.92230 -1.18871 3.00937 3.13947 1.02846 -1.05664 -0.56870 1.52347 -2.61417 -2.64886 -0.55669 1.58885 1.48938 -2.70163 -0.55609 1.39643 -0.74007 -2.81519 -2.97032 1.17636 -0.89875 -0.84850 -2.98500 1.22307 -1.19011 0.94650 3.02285 -3.08681 -0.95021 1.12615 1.06120 -3.08538 -1.00902 2.70000 -1.44633 0.60106 -1.46970 0.66716 2.71455 0.57978 2.71664 -1.51915 -1.17931 2.99710 0.95210 2.96042 0.85365 -1.19135 0.94102 -1.16575 3.07244 1.83140 -1.22874 -2.35403 0.86901 -0.30053 2.92251 -3.04725 0.07621 0.01432 3.13777 3.04640 -0.07178 -0.01665 -3.13482 -0.02693 3.11087 -3.13790 -0.00010 0.00104 3.12896 -3.12252 0.00539 0.00349 -3.12073 3.12181 -0.00241 3.12059 -0.01490 -0.00734 3.14036 -3.12283 0.01267 0.00141 3.13691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001324 0.000335 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.083694e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7711 1.4274 1.4291 1.2285 1.511 1.5122 1.3395 1.4438 1.3862 1.3689 1.3155 1.3869 1.5285 1.5308 1.5398 1.5288 1.5322 1.0945 1.0884 1.5336 1.0938 1.0899 1.0908 1.0884 1.092 1.0898 1.092 1.0935 1.088 1.0906 1.0931 1.5441 1.093 1.092 1.512 1.0943 1.0941 1.3981 1.4004 1.3647 1.0771 1.0761 1.3954 1.0846 1.3919 1.0848 1.0784 1.3892 1.0828 1.391 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 106.9974 110.4323 119.5749 129.0793 124.114 127.9272 107.0934 105.5479 101.8245 108.6982 110.0026 112.6741 111.4911 111.6686 98.7163 113.4803 112.7901 110.4984 109.1764 111.4355 104.6769 110.9154 108.2906 111.2839 112.1694 109.3979 115.6156 106.6775 106.9213 110.2827 110.3531 106.5297 111.1475 110.9023 108.3095 108.6272 108.8898 108.9177 112.1523 111.0925 108.185 109.1167 107.7446 108.4212 112.0494 111.1969 108.3032 109.1189 107.6707 108.3693 112.4762 110.1521 109.9999 109.4829 107.8658 106.6721 125.7019 117.6133 116.6846 111.3047 108.6684 109.9993 109.5409 109.9489 107.282 121.7442 119.9514 118.1456 105.4371 121.6156 132.9252 111.4578 122.1498 126.3368 121.3634 119.6231 119.0055 121.5343 119.543 118.9094 110.4345 121.7445 127.8206 118.7562 120.6558 120.5834 118.6556 120.6914 120.6454 119.3027 119.1624 121.534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 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 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -34.4215 -153.5419 83.9078 44.1318 -75.9873 163.9602 12.4088 128.6681 -104.8508 -177.5563 -61.2971 65.184 12.0118 128.9388 -103.1308 -156.809 -39.882 88.0484 -5.0787 174.7348 162.8635 -17.323 -58.5936 121.5773 109.3515 -70.4776 171.7889 -9.7118 1.7135 -179.7872 -170.932 6.5184 -1.3543 176.0961 0.4003 -176.92 0.7339 -179.057 59.7297 -63.292 -176.9696 -52.3471 -175.3688 70.9536 -178.7331 58.2453 -55.4323 -59.351 179.6964 60.2289 52.8398 -68.1129 172.4196 179.8695 58.9168 -60.5507 -32.5843 87.2884 -149.7808 -151.7708 -31.8981 91.0328 85.3346 -154.7927 -31.8619 80.0177 -42.3954 -161.2903 -170.1789 67.408 -51.4869 -48.6102 -171.0233 70.0818 -68.1908 54.2272 173.1939 -176.8629 -54.4448 64.5218 60.8037 -176.7782 -57.8116 154.7001 -82.867 34.4417 -84.2024 38.2305 155.5392 33.2244 155.6572 -87.034 -67.5771 171.7115 54.5394 169.6132 48.9019 -68.2702 53.9059 -66.8054 176.0225 104.9388 -70.3958 -134.8639 49.8016 -17.2069 167.4585 -174.5944 4.3667 0.8213 179.7824 174.546 -4.1121 -0.9548 -179.6128 -1.5304 178.2445 -179.7851 -0.0101 0.0597 179.2767 -178.9076 0.3094 0.2001 -178.8034 178.8665 -0.137 178.7952 -0.8547 -0.4224 179.9277 -178.9233 0.7271 0.0807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0678919125 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.518550 0.000000 4.937815 4.136788 0.000000 6.781261 2.249502 2.275014 0.000000 5.596611 4.567894 2.266063 2.343683 0.000000 5.895357 6.316963 4.297557 4.280703 2.202174 0.000000 7.246982 1.407725 2.816157 1.491362 3.727098 5.692743 0.000000 8.049644 2.329404 3.640129 1.490731 2.933896 4.431710 2.451962 0.000000 9.052114 1.408139 4.427139 2.292466 4.324840 5.953296 2.261894 1.533425 0.000000 6.592789 2.382599 3.108773 2.504005 4.287420 6.050982 1.523295 3.636520 3.566840 0.000000 7.602950 2.405559 2.995260 2.512312 4.429855 6.584612 1.527181 3.408382 2.988038 2.513238 0.000000 8.528073 3.618809 4.088375 2.520667 3.033843 4.358633 3.617167 1.521982 2.502208 4.935343 4.116006 0.000000 8.338617 3.081788 4.580301 2.528791 3.389730 4.178871 3.446931 1.525144 2.493512 4.207136 4.704006 2.508417 0.000000 6.674142 2.930610 3.928676 3.024250 4.462960 5.763184 2.576928 3.854563 3.998361 1.523952 3.908250 5.299747 3.838261 0.000000 5.650480 3.523743 1.213387 1.338475 1.426440 3.573365 2.449023 2.543304 3.575082 3.053257 3.064823 3.051151 3.409720 3.594727 0.000000 6.021667 4.426938 4.554896 4.283366 5.236656 6.272111 3.898302 5.258158 5.520342 2.538927 5.032706 6.637203 5.135475 1.532375 4.493264 0.000000 4.520983 5.162288 3.926498 4.367572 4.712861 5.650000 4.277603 5.555894 6.108656 3.041715 5.229952 6.734202 5.565332 2.510012 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4.250711 3.510386 2.754932 1.091989 5.094519 5.416700 4.201049 4.092712 5.267661 5.664801 6.263162 6.502308 5.679287 6.424461 7.520161 6.425237 7.096239 7.075582 3.294478 4.360617 2.479100 3.025345 1.775793 1.774157 0.000000 7.681559 4.498895 4.296061 2.986678 2.566163 3.344606 4.350296 2.186633 3.480422 5.492068 4.954808 1.089788 2.719871 5.645934 3.166482 6.789197 6.607199 2.807987 2.950606 7.307366 6.034859 3.233767 7.477199 6.222687 6.951700 3.668382 3.948713 6.381400 5.746243 4.531742 5.249344 5.936129 0.000000 8.058288 3.861845 3.946758 2.691957 3.150978 4.686753 3.655493 2.175124 2.836508 5.060825 3.756263 1.091952 3.478707 5.673339 3.057320 6.936674 6.839871 3.311559 4.095143 7.313214 6.597681 4.258789 7.538839 6.836590 7.294055 2.518407 3.565551 5.772271 5.298298 3.067421 4.107474 4.699976 1.777479 0.000000 9.191162 4.021574 5.262619 3.441837 4.058257 5.064385 4.368522 2.139258 2.664247 5.720808 4.854531 1.093485 2.829983 5.985576 4.160504 7.361286 7.501341 4.419698 4.522290 8.238778 7.161132 4.984526 8.622081 7.584468 8.297461 2.647459 2.832198 6.393415 6.219635 4.224371 5.455223 5.644939 1.763442 1.772766 0.000000 7.390267 3.982915 4.523373 2.880715 2.991327 3.389526 4.053643 2.186967 3.470712 4.635475 5.311412 2.808664 1.087951 4.099861 3.354120 5.133418 5.225577 4.045722 2.510858 6.307469 4.580640 4.193986 6.776185 5.185494 6.261852 4.306909 3.645111 5.556654 5.100902 5.346560 5.718415 6.120017 2.560306 3.767962 3.257757 0.000000 8.040849 2.797184 4.745909 2.762585 4.026221 4.963575 3.276448 2.178418 2.710278 3.673515 4.715191 3.482096 1.090626 3.002277 3.726602 4.277101 4.863200 5.272383 3.849770 6.007657 4.654479 5.708120 6.810619 5.636364 6.627360 3.776385 2.699715 4.381460 4.444755 4.925555 5.336484 5.266769 3.756677 4.323840 3.790953 1.774925 0.000000 9.018085 3.607309 5.576887 3.457102 4.335727 4.971873 4.256193 2.143446 2.750304 5.097621 5.419603 2.730182 1.093074 4.702655 4.392332 6.008236 6.441016 5.270633 4.171455 7.518416 6.050629 5.567514 8.155943 6.808076 7.816597 3.586890 2.427437 5.787852 5.820256 5.267003 6.106741 6.062165 2.961211 3.765822 2.591384 1.760797 1.770778 0.000000 7.762675 2.915090 4.800825 3.650119 5.361837 6.723318 3.035027 4.147792 4.033170 2.168311 4.382551 5.668226 3.890609 1.092986 4.430576 2.168999 3.455842 6.721339 5.429280 4.452191 4.090933 7.410913 5.679734 5.395216 6.051701 4.939931 4.282030 2.385905 3.041051 5.143482 4.872164 4.466898 6.106315 6.120512 6.181193 4.393805 2.936731 4.641230 0.000000 6.425950 3.036352 3.584504 2.552615 3.739886 4.987093 2.685920 3.204415 3.743256 2.165635 4.153416 4.594599 2.900609 1.091986 3.043695 2.147365 2.690116 5.121975 3.695448 3.836626 2.818273 5.711310 4.776958 3.993537 4.816797 4.657964 4.205818 3.041213 2.686087 4.803103 4.442634 4.649962 4.795016 5.095727 5.291092 3.069052 2.220853 3.891112 1.752679 0.000000 6.555436 5.090289 5.234104 4.935442 5.768466 6.644698 4.720065 5.706514 6.079661 3.484887 5.986668 7.090971 5.223667 2.159497 5.128418 1.094314 2.142513 7.091683 5.492698 3.322276 2.749973 7.527639 4.515991 4.107285 4.807272 6.986028 6.426149 3.896810 3.688893 6.861872 6.092111 6.205080 7.210141 7.563541 7.781016 5.240449 4.362420 6.106685 2.415521 2.505264 0.000000 6.551705 4.850146 4.864731 4.916511 6.071024 7.397379 4.268980 5.967115 6.080877 2.765435 5.203186 7.356544 5.916755 2.176410 5.087025 1.094088 2.147513 7.322919 6.178038 2.646466 3.412562 8.021532 4.038193 4.580743 4.806711 6.805066 6.591558 2.832125 2.766550 6.218473 5.197828 5.215559 7.644183 7.599760 8.105551 6.113769 5.115338 6.852017 2.558422 3.057190 1.762361 0.000000 5.603353 5.871518 3.026032 3.744550 2.155746 3.321203 4.929064 4.259678 5.408962 5.766385 4.935142 3.624297 5.176773 6.330159 2.780266 7.025308 6.253560 1.077113 3.239004 6.366650 5.735676 2.241639 5.994659 5.311360 5.445254 5.321063 6.303275 6.687254 5.408092 4.690986 4.535830 6.012801 3.213690 3.169659 4.587082 4.836776 5.898774 5.853309 7.187679 5.710466 7.718320 7.730127 0.000000 5.377892 4.983062 3.672413 3.205152 2.144635 2.136848 4.443896 3.479299 4.877222 4.576050 5.611474 4.016394 2.986191 3.988946 2.840478 4.454190 3.968375 3.242219 1.076092 4.943291 2.946756 3.202301 5.118806 3.205426 4.353312 5.612087 5.369587 5.646025 4.610278 5.884117 5.629398 6.502424 3.496927 4.635115 4.830276 2.128794 3.235039 3.874899 4.691959 2.967741 4.608579 5.502844 4.216272 0.000000 4.876447 5.920040 4.133323 5.282555 5.847263 7.245842 4.821699 6.677816 7.018674 3.521266 5.257643 7.780287 6.986435 3.699645 4.890782 2.752388 2.151734 6.801504 6.195747 1.084602 3.387493 7.576691 2.142729 3.872865 3.376305 7.504389 7.801901 3.763056 2.713099 6.281499 4.755207 5.416518 7.951847 7.758982 8.719567 7.000036 6.480549 8.042891 4.523163 4.297267 3.612148 2.411848 7.028397 5.843017 0.000000 4.871967 5.480734 4.236034 4.255211 3.969982 4.261473 4.842981 4.978918 5.974487 4.161429 6.106207 5.987547 4.422665 3.120619 3.950635 2.716179 2.153168 5.152770 3.314244 3.386750 1.084791 5.271320 3.870023 2.138670 3.373881 6.831099 6.451534 5.073079 4.074188 6.756923 6.029124 6.738704 5.732741 6.509770 6.806909 3.921830 4.023335 5.391159 3.862199 2.517178 2.612978 3.754472 5.977849 2.446087 4.288927 0.000000 5.824090 7.696199 5.076504 5.507744 3.243881 2.158750 6.945346 5.639322 7.089280 7.596263 7.362199 4.897686 5.901026 7.662702 4.598786 8.156514 7.249877 2.197832 3.176984 7.604941 6.245706 1.078418 7.066381 5.559923 6.032145 7.249308 7.739365 8.644476 7.304903 7.171984 7.063363 8.450896 3.945395 4.950949 5.644579 5.119617 6.705752 6.415225 8.487527 6.784952 8.556226 9.061738 2.760305 4.190303 8.508766 6.225254 0.000000 2.872933 7.431848 4.191755 6.105526 5.755747 6.828083 6.112119 7.557467 8.236752 5.226932 6.311139 8.291990 7.980342 5.512752 5.193342 4.698321 3.416528 6.281541 6.130236 2.158768 3.868059 6.912148 1.082752 3.406006 2.152415 8.587676 9.148414 5.734376 4.203437 7.146012 5.494039 6.741822 8.222599 8.132048 9.350344 7.730703 7.756494 9.071790 6.518517 5.725857 5.440001 4.725598 6.421731 6.096904 2.473468 4.952736 7.635157 0.000000 2.872485 7.079701 4.288740 5.233681 3.823258 3.490483 6.122970 6.097973 7.358279 5.674191 7.029232 6.627869 5.856459 5.137310 4.311791 4.675527 3.417476 4.434328 3.176157 3.870899 2.155823 4.250079 3.406007 1.082607 2.154555 7.997499 8.018198 6.665066 5.185210 7.561690 6.624316 7.840107 6.090763 6.940456 7.586747 5.100168 5.850524 6.819711 6.073375 4.537461 4.832373 5.532931 5.243498 2.988042 4.955387 2.468936 4.954704 4.298492 0.000000 C19H24ClN3O2 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983046 0.1809278 0.1376863 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= 721 720 721 721 721 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2578.1379501896 49 49 49 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 -0.0714991244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2529.4776081058 49 49 49 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 -0.0676890766 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2542.7112347653 49 49 49 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 -0.0683610447 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2571.3157745251 49 49 49 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 -0.0703759965 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2549.8906597417 49 49 49 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 -0.0685680012 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2545.9965256307 49 49 49 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 -0.0684560510 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.3790271306 49 49 49 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 -0.0690222051 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2557.8174052275 49 49 49 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 -0.0695473218 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2555.5301471189 49 49 49 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 -0.0693404173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2554.8427518314 49 49 49 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 -0.0692979511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.6683069378 49 49 49 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 -0.0692460602 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.8357048846 49 49 49 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 -0.0692435802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.6480133066 49 49 49 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 -0.0692323681 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.6157726607 49 49 49 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 -0.0692307598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.5970733469 49 49 49 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 -0.0692298599 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 702 RedAO= T EigKep= 1.00D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 720 719 720 720 720 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.05240903646 -1513.32733308322 -0.274924046760 -1513.70214867238 -0.374815589159 -1513.40740474311 0.294743929275 -1513.74717830870 -0.339773565594 -1513.77279453608 -0.025616227374 -1513.77310845086 -0.000313914785 -1513.77311539985 -0.000006948994 -1513.77311727249 -0.000001872631 -1513.77311737232 -0.000000099834 -1513.77311738317 -0.000000010853 -1513.77311738428 -0.000000001110 -1513.77311738433 -0.000000000049 -1513.77311738432 0.000000000014 -1513.77311738431 0.000000000005 -1513.77311738418 0.000000000131 -1513.77311738 16 1.508756791537e+03 -8.633954236111e+03 3.067269844653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. -3.15975701e+00 -1.40575753e+00 -1.53499188e-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 49 17 8 8 7 7 7 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 1 -0.010263986 -0.010447090 0.004699065 0.005781924 0.014329405 -0.002623532 -0.015002303 0.005110290 0.016083273 -0.004885242 -0.002637417 0.000723738 0.002213318 0.001945242 0.001494129 -0.004386616 -0.006292778 -0.013168603 -0.008378396 0.003946877 0.008337178 0.005689065 -0.003622805 -0.003599728 0.013426375 -0.006531196 -0.001271522 -0.002540272 0.002791647 0.002345778 0.001624887 -0.001105947 0.006744697 0.001837090 -0.006053821 0.001446160 -0.000710404 0.001000869 -0.006803747 0.002587240 -0.001199870 -0.003859954 0.010815597 0.000092553 -0.009354683 -0.000504276 0.004069555 -0.001791677 0.000009629 0.002078318 -0.001535089 0.000444198 -0.007882591 0.008797221 0.000708956 0.016735742 -0.009426636 0.000169910 0.004009337 0.002917105 0.002635241 -0.001156295 -0.005174559 -0.002115187 -0.013855797 0.003959822 -0.002406709 0.002067938 0.004550758 -0.000113672 -0.004027811 -0.003793180 0.005238962 0.004901463 -0.002133932 -0.001596364 0.000560890 0.000582933 -0.000958035 0.000802292 -0.000656026 0.001352071 0.000027206 0.000270349 0.000392918 -0.001655037 -0.000191576 0.000487609 -0.000934161 -0.001772342 -0.002050111 -0.000838083 -0.000938902 0.000608189 0.001784455 -0.001252396 -0.001942992 0.000277787 -0.000896953 -0.001103669 0.001023202 0.001281867 0.001609782 0.000818588 -0.000825278 -0.001096334 -0.000842760 0.001002367 -0.000635519 0.001389159 0.001156830 0.002048751 -0.000382644 0.000502077 0.001475932 0.000823656 0.000091139 -0.000000094 -0.001082390 0.000965306 -0.000422333 -0.000239466 -0.001609805 -0.000136215 0.000732316 0.001218134 0.000004988 0.000900495 0.000363416 -0.000036744 -0.000039985 0.001661421 0.000389272 0.000904578 0.000485093 0.001164866 -0.000204004 0.000176199 -0.000147868 -0.000521502 0.000008301 -0.000897021 -0.000479209 0.000841884 -0.000386405 -0.001091197 -0.000026116 0.016735742 0.004581052 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77773651346 -1513.77773782017 -0.000001306704 -1513.77773781554 0.000000004630 -1513.77773783650 -0.000000020959 -1513.77773783742 -0.000000000925 -1513.77773783766 -0.000000000238 -1513.77773783766 -0.000000000005 -1513.77773783761 0.000000000049 -1513.77773784 8 1.508093469013e+03 -8.652493595593e+03 3.077084769625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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) PT277343.800S Wed Dec 1 15:27:38 2021 -3.43753561e+00 -1.12644807e+00 -1.97870819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7777378 5.137E-9 7.316E-6 -0.2909893,-0.1640314,0.4550208,-11.1119683,-0.4215893,-6.3828591 C01 [X(C19H24Cl1N3O2)] 3.3846664 1.2910145 0.0447681 -0.000004566 -0.000008512 0.000002916 -0.000027003 -0.000006025 0.000009368 -0.000008435 -0.000005228 -0.000000926 0.000007715 0.000006640 0.000002512 0.000030857 0.000006859 0.000010500 -0.000005599 0.000015792 0.000001117 0.000022038 -0.000009361 -0.000017938 0.000006849 0.000000121 -0.000005606 -0.000010277 0.000007114 -0.000004972 -0.000005571 0.000006748 -0.000007196 -0.000001514 0.000009582 -0.000009601 -0.000002649 0.000014072 0.000001309 -0.000000051 -0.000007547 0.000017293 -0.000007077 0.000001074 0.000013104 -0.000019048 -0.000010220 0.000002265 -0.000009828 -0.000012671 0.000008008 0.000006437 0.000003779 -0.000013996 -0.000011945 0.000001606 0.000009697 -0.000011152 -0.000011956 -0.000013343 -0.000004947 -0.000000399 0.000005828 0.000002941 0.000005215 0.000000790 0.000014736 -0.000008531 0.000005859 -0.000002891 -0.000002574 -0.000000518 -0.000005279 -0.000006857 0.000003685 0.000006766 0.000001475 -0.000004451 0.000005579 0.000002741 0.000000510 0.000004225 0.000002009 0.000000474 -0.000000292 0.000003753 0.000000280 0.000004501 0.000006363 -0.000001184 0.000001627 0.000000582 0.000003680 0.000003607 0.000004704 0.000002928 0.000000611 0.000004471 0.000002887 0.000001271 -0.000000580 0.000000662 0.000003478 0.000000737 0.000002446 0.000003284 -0.000001846 0.000001549 0.000000372 0.000002464 -0.000001961 0.000000042 0.000002711 -0.000004824 0.000001852 0.000001237 -0.000003061 -0.000002821 0.000004173 -0.000004610 -0.000000520 -0.000002170 -0.000006874 0.000002344 -0.000004810 -0.000007907 -0.000003310 0.000001155 -0.000006993 0.000004623 -0.000001671 0.000001916 0.000006039 -0.000005814 0.000000366 -0.000000541 -0.000001685 -0.000001876 -0.000001571 -0.000004006 0.000000272 0.000003142 -0.000000652 0.000004186 0.000000694 -0.000000459 0.000000651 0.000001255 -0.000003602 0.000000779 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-300 PAULAPLA Optimization oxpoconazole CONF42 water EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF42/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 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7711 1.4274 1.4291 1.2285 1.511 1.5122 1.3395 1.4438 1.3862 1.3689 1.3155 1.3869 1.5285 1.5308 1.5398 1.5288 1.5322 1.0945 1.0884 1.5336 1.0938 1.0899 1.0908 1.0884 1.092 1.0898 1.092 1.0935 1.088 1.0906 1.0931 1.5441 1.093 1.092 1.512 1.0943 1.0941 1.3981 1.4004 1.3647 1.0771 1.0761 1.3954 1.0846 1.3919 1.0848 1.0784 1.3892 1.0828 1.391 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 106.9974 110.4323 119.5749 129.0793 124.114 127.9272 107.0934 105.5479 101.8245 108.6982 110.0026 112.6741 111.4911 111.6686 98.7163 113.4803 112.7901 110.4984 109.1764 111.4355 104.6769 110.9154 108.2906 111.2839 112.1694 109.3979 115.6156 106.6775 106.9213 110.2827 110.3531 106.5297 111.1475 110.9023 108.3095 108.6272 108.8898 108.9177 112.1523 111.0925 108.185 109.1167 107.7446 108.4212 112.0494 111.1969 108.3032 109.1189 107.6707 108.3693 112.4762 110.1521 109.9999 109.4829 107.8658 106.6721 125.7019 117.6133 116.6846 111.3047 108.6684 109.9993 109.5409 109.9489 107.282 121.7442 119.9514 118.1456 105.4371 121.6156 132.9252 111.4578 122.1498 126.3368 121.3634 119.6231 119.0055 121.5343 119.543 118.9094 110.4345 121.7445 127.8206 118.7562 120.6558 120.5834 118.6556 120.6914 120.6454 119.3027 119.1624 121.534 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 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 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 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155.5392 33.2244 155.6572 -87.034 -67.5771 171.7115 54.5394 169.6132 48.9019 -68.2702 53.9059 -66.8054 176.0225 104.9388 -70.3958 -134.8639 49.8016 -17.2069 167.4585 -174.5944 4.3667 0.8213 179.7824 174.546 -4.1121 -0.9548 -179.6128 -1.5304 178.2445 -179.7851 -0.0101 0.0597 179.2767 -178.9076 0.3094 0.2001 -178.8034 178.8665 -0.137 178.7952 -0.8547 -0.4224 179.9277 -178.9233 0.7271 0.0807 179.7311 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00157 0.00239 0.00345 0.00370 0.00403 0.00439 0.00512 0.00669 0.00767 0.01043 0.01183 0.01499 0.01679 0.01722 0.01799 0.01865 0.02106 0.02127 0.02249 0.02587 0.02612 0.02618 0.02859 0.02889 0.03479 0.03697 0.03827 0.03932 0.04035 0.04226 0.04352 0.04374 0.04424 0.04518 0.04553 0.04606 0.04678 0.04766 0.04914 0.05336 0.05449 0.05547 0.06048 0.06247 0.06581 0.06948 0.06990 0.07575 0.07727 0.08529 0.09072 0.09425 0.09939 0.10109 0.10659 0.11181 0.11306 0.11507 0.11675 0.11837 0.12027 0.12148 0.12252 0.12399 0.12567 0.12826 0.13143 0.14025 0.14435 0.14709 0.14914 0.14971 0.15120 0.15277 0.15582 0.17630 0.18084 0.18142 0.19182 0.19351 0.19904 0.20175 0.20514 0.22317 0.22792 0.23480 0.23700 0.24051 0.24460 0.24792 0.24874 0.26082 0.26449 0.27142 0.27983 0.28736 0.29470 0.29705 0.30618 0.31459 0.32363 0.32597 0.32809 0.33037 0.33223 0.33301 0.33430 0.33546 0.33584 0.33768 0.33821 0.34069 0.34220 0.34267 0.34475 0.34529 0.34880 0.34958 0.35059 0.35435 0.35651 0.35812 0.36026 0.36180 0.36800 0.37177 0.37566 0.37762 0.40177 0.40962 0.41982 0.42867 0.46132 0.46172 0.46250 0.49505 0.50263 0.57025 0.61538 0.75537 0.86938 Angle between quadratic step and forces= 74.13 degrees. 1 2 0.00027919 0.00000006 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A86 A87 A88 A89 A90 A91 A92 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 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34682 2.69744 2.70057 2.32162 2.85541 2.85767 2.53133 2.72845 2.61959 2.58678 2.48595 2.62081 2.88852 2.89281 2.90988 2.88904 2.89543 2.06826 2.05679 2.89812 2.06691 2.05954 2.06124 2.05672 2.06356 2.05940 2.06349 2.06639 2.05593 2.06098 2.06561 2.91789 2.06544 2.06355 2.85718 2.06795 2.06753 2.64195 2.64644 2.57899 2.03545 2.03352 2.63695 2.04960 2.63025 2.04996 2.03792 2.62523 2.04611 2.62861 2.04583 1.86746 1.92741 2.08698 2.25286 2.16620 2.23275 1.86913 1.84216 1.77717 1.89714 1.91991 1.96653 1.94589 1.94899 1.72292 1.98060 1.96856 1.92856 1.90549 1.94492 1.82696 1.93584 1.89003 1.94227 1.95773 1.90935 2.01787 1.86187 1.86613 1.92480 1.92602 1.85929 1.93989 1.93561 1.89036 1.89590 1.90049 1.90097 1.95743 1.93893 1.88819 1.90445 1.88050 1.89231 1.95563 1.94075 1.89025 1.90448 1.87921 1.89140 1.96308 1.92252 1.91986 1.91084 1.88261 1.86178 2.19391 2.05274 2.03653 1.94263 1.89662 1.91985 1.91185 1.91897 1.87242 2.12484 2.09355 2.06203 1.84023 2.12259 2.31998 1.94531 2.13192 2.20499 2.11819 2.08782 2.07704 2.12117 2.08642 2.07536 1.92745 2.12484 2.23089 2.07269 2.10584 2.10458 2.07093 2.10646 2.10566 2.08223 2.07978 2.12117 -0.60077 -2.67981 1.46447 0.77025 -1.32623 2.86164 0.21657 2.24568 -1.82999 -3.09894 -1.06984 1.13768 0.20964 2.25041 -1.79997 -2.73683 -0.69607 1.53673 -0.08864 3.04970 2.84250 -0.30234 -1.02265 2.12192 1.90854 -1.23007 2.99828 -0.16950 0.02991 -3.13788 -2.98333 0.11377 -0.02364 3.07346 0.00699 -3.08784 0.01281 -3.12513 1.04248 -1.10465 -3.08870 -0.91363 -3.06076 1.23837 -3.11948 1.01657 -0.96748 -1.03587 3.13629 1.05119 0.92223 -1.18879 3.00929 3.13931 1.02829 -1.05681 -0.56870 1.52347 -2.61417 -2.64890 -0.55673 1.58882 1.48937 -2.70164 -0.55609 1.39657 -0.73994 -2.81505 -2.97018 1.17649 -0.89862 -0.84841 -2.98492 1.22316 -1.19015 0.94644 3.02280 -3.08684 -0.95024 1.12612 1.06122 -3.08536 -1.00900 2.70003 -1.44630 0.60112 -1.46961 0.66725 2.71467 0.57987 2.71673 -1.51903 -1.17944 2.99693 0.95189 2.96031 0.85350 -1.19154 0.94084 -1.16597 3.07217 1.83153 -1.22864 -2.35382 0.86920 -0.30032 2.92270 -3.04725 0.07621 0.01434 3.13780 3.04640 -0.07177 -0.01666 -3.13484 -0.02671 3.11095 -3.13784 -0.00018 0.00104 3.12897 -3.12253 0.00540 0.00349 -3.12071 3.12181 -0.00239 3.12056 -0.01492 -0.00737 3.14033 -3.12280 0.01269 0.00141 3.13690 0.00001 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 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 0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00009 -0.00002 -0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00002 0.00005 -0.00004 0.00003 0.00005 0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00007 -0.00003 -0.00000 -0.00008 -0.00002 0.00000 0.00001 -0.00008 0.00000 0.00009 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00004 -0.00006 0.00004 0.00002 0.00005 -0.00002 0.00003 0.00003 0.00003 -0.00004 -0.00002 -0.00004 -0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00014 -0.00001 0.00001 -0.00009 -0.00004 -0.00003 0.00003 0.00002 -0.00005 0.00006 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-0.00015 -0.00019 -0.00021 -0.00024 -0.00017 -0.00019 -0.00022 0.00024 0.00030 0.00036 0.00022 0.00027 0.00033 0.00032 0.00038 0.00044 -0.00025 -0.00024 -0.00038 -0.00036 -0.00037 -0.00036 -0.00003 -0.00003 -0.00005 -0.00005 0.00003 0.00002 0.00004 0.00003 -0.00013 -0.00005 0.00004 0.00012 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00004 0.00003 0.00006 0.00004 -0.00005 -0.00004 -0.00004 -0.00002 0.00004 -0.00009 -0.00002 -0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00002 0.00005 -0.00004 0.00003 0.00005 0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00002 -0.00005 0.00002 -0.00000 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00007 -0.00003 -0.00000 -0.00008 -0.00002 0.00000 0.00001 -0.00008 0.00000 0.00009 -0.00000 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00005 -0.00004 -0.00006 0.00004 0.00002 0.00005 -0.00002 0.00003 0.00003 0.00003 -0.00004 -0.00002 -0.00004 -0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00014 -0.00001 0.00001 -0.00009 -0.00004 -0.00003 0.00003 0.00002 -0.00005 0.00006 -0.00012 0.00004 -0.00001 0.00004 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00003 -0.00011 -0.00003 -0.00002 -0.00005 -0.00000 0.00007 0.00002 0.00005 0.00017 0.00013 0.00016 -0.00008 -0.00006 -0.00007 -0.00020 -0.00018 -0.00020 0.00003 0.00002 0.00015 0.00015 0.00017 0.00017 -0.00060 -0.00060 -0.00051 -0.00066 0.00014 -0.00002 0.00057 0.00072 -0.00010 0.00005 0.00001 -0.00014 0.00008 0.00000 0.00010 0.00014 0.00017 0.00008 0.00012 0.00015 0.00003 0.00008 0.00011 -0.00022 -0.00021 -0.00021 -0.00020 -0.00019 -0.00019 -0.00010 -0.00010 -0.00009 0.00007 0.00009 0.00005 0.00008 0.00010 0.00006 0.00006 0.00008 0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00004 -0.00004 -0.00002 -0.00002 -0.00003 0.00015 0.00014 0.00012 0.00015 0.00014 0.00012 0.00012 0.00012 0.00010 -0.00011 -0.00012 -0.00015 -0.00019 -0.00021 -0.00024 -0.00017 -0.00019 -0.00022 0.00024 0.00030 0.00036 0.00022 0.00027 0.00033 0.00032 0.00038 0.00044 -0.00025 -0.00024 -0.00038 -0.00036 -0.00037 -0.00036 -0.00003 -0.00003 -0.00005 -0.00005 0.00003 0.00002 0.00004 0.00003 -0.00013 -0.00005 0.00004 0.00012 0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00004 0.00003 0.00006 0.00004 -0.00005 -0.00004 -0.00004 -0.00002 3.34686 2.69734 2.70055 2.32162 2.85537 2.85770 2.53136 2.72844 2.61960 2.58683 2.48591 2.62084 2.88858 2.89282 2.90986 2.88901 2.89539 2.06827 2.05680 2.89810 2.06692 2.05952 2.06126 2.05673 2.06357 2.05941 2.06349 2.06640 2.05593 2.06100 2.06562 2.91788 2.06546 2.06357 2.85713 2.06797 2.06753 2.64197 2.64642 2.57899 2.03545 2.03352 2.63695 2.04960 2.63027 2.04995 2.03791 2.62524 2.04611 2.62860 2.04583 1.86749 1.92739 2.08705 2.25283 2.16619 2.23267 1.86911 1.84216 1.77719 1.89707 1.91991 1.96662 1.94588 1.94896 1.72293 1.98059 1.96854 1.92858 1.90548 1.94492 1.82695 1.93585 1.89004 1.94229 1.95774 1.90930 2.01783 1.86182 1.86617 1.92482 1.92608 1.85927 1.93992 1.93564 1.89039 1.89586 1.90046 1.90094 1.95742 1.93895 1.88822 1.90444 1.88048 1.89228 1.95567 1.94077 1.89027 1.90445 1.87920 1.89136 1.96322 1.92251 1.91987 1.91075 1.88257 1.86175 2.19394 2.05276 2.03648 1.94269 1.89650 1.91989 1.91184 1.91901 1.87241 2.12483 2.09355 2.06203 1.84023 2.12261 2.31995 1.94532 2.13191 2.20499 2.11819 2.08781 2.07705 2.12118 2.08642 2.07535 1.92744 2.12484 2.23090 2.07268 2.10583 2.10459 2.07093 2.10645 2.10567 2.08222 2.07977 2.12118 -0.60080 -2.67992 1.46444 0.77022 -1.32628 2.86164 0.21664 2.24571 -1.82994 -3.09878 -1.06971 1.13783 0.20957 2.25035 -1.80004 -2.73704 -0.69625 1.53654 -0.08861 3.04972 2.84266 -0.30220 -1.02248 2.12210 1.90794 -1.23067 2.99778 -0.17016 0.03004 -3.13789 -2.98276 0.11449 -0.02373 3.07351 0.00700 -3.08798 0.01289 -3.12513 1.04258 -1.10451 -3.08853 -0.91355 -3.06064 1.23852 -3.11945 1.01665 -0.96737 -1.03608 3.13609 1.05099 0.92203 -1.18898 3.00910 3.13921 1.02819 -1.05690 -0.56863 1.52356 -2.61412 -2.64882 -0.55663 1.58888 1.48943 -2.70156 -0.55605 1.39653 -0.73999 -2.81510 -2.97022 1.17646 -0.89866 -0.84843 -2.98494 1.22313 -1.19001 0.94659 3.02293 -3.08669 -0.95010 1.12624 1.06135 -3.08524 -1.00890 2.69992 -1.44643 0.60097 -1.46980 0.66704 2.71443 0.57970 2.71654 -1.51925 -1.17920 2.99723 0.95225 2.96052 0.85377 -1.19121 0.94115 -1.16560 3.07261 1.83127 -1.22888 -2.35419 0.86884 -0.30069 2.92235 -3.04728 0.07618 0.01429 3.13775 3.04643 -0.07175 -0.01662 -3.13480 -0.02684 3.11090 -3.13780 -0.00006 0.00106 3.12897 -3.12251 0.00540 0.00349 -3.12072 3.12182 -0.00239 3.12061 -0.01489 -0.00732 3.14037 -3.12285 0.01265 0.00137 3.13688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001118 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.563254e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7711 1.4274 1.4291 1.2285 1.511 1.5122 1.3395 1.4438 1.3862 1.3689 1.3155 1.3869 1.5285 1.5308 1.5398 1.5288 1.5322 1.0945 1.0884 1.5336 1.0938 1.0899 1.0908 1.0884 1.092 1.0898 1.092 1.0935 1.088 1.0906 1.0931 1.5441 1.093 1.092 1.512 1.0943 1.0941 1.3981 1.4004 1.3647 1.0771 1.0761 1.3954 1.0846 1.3919 1.0848 1.0784 1.3892 1.0828 1.391 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 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 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 106.9974 110.4323 119.5749 129.0793 124.114 127.9272 107.0934 105.5479 101.8245 108.6982 110.0026 112.6741 111.4911 111.6686 98.7163 113.4803 112.7901 110.4984 109.1764 111.4355 104.6769 110.9154 108.2906 111.2839 112.1694 109.3979 115.6156 106.6775 106.9213 110.2827 110.3531 106.5297 111.1475 110.9023 108.3095 108.6272 108.8898 108.9177 112.1523 111.0925 108.185 109.1167 107.7446 108.4212 112.0494 111.1969 108.3032 109.1189 107.6707 108.3693 112.4762 110.1521 109.9999 109.4829 107.8658 106.6721 125.7019 117.6133 116.6846 111.3047 108.6684 109.9993 109.5409 109.9489 107.282 121.7442 119.9514 118.1456 105.4371 121.6156 132.9252 111.4578 122.1498 126.3368 121.3634 119.6231 119.0055 121.5343 119.543 118.9094 110.4345 121.7445 127.8206 118.7562 120.6558 120.5834 118.6556 120.6914 120.6454 119.3027 119.1624 121.534 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 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 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 -34.4215 -153.5419 83.9078 44.1318 -75.9873 163.9602 12.4088 128.6681 -104.8508 -177.5563 -61.2971 65.184 12.0118 128.9388 -103.1308 -156.809 -39.882 88.0484 -5.0787 174.7348 162.8635 -17.323 -58.5936 121.5773 109.3515 -70.4776 171.7889 -9.7118 1.7135 -179.7872 -170.932 6.5184 -1.3543 176.0961 0.4003 -176.92 0.7339 -179.057 59.7297 -63.292 -176.9696 -52.3471 -175.3688 70.9536 -178.7331 58.2453 -55.4323 -59.351 179.6964 60.2289 52.8398 -68.1129 172.4196 179.8695 58.9168 -60.5507 -32.5843 87.2884 -149.7808 -151.7708 -31.8981 91.0328 85.3346 -154.7927 -31.8619 80.0177 -42.3954 -161.2903 -170.1789 67.408 -51.4869 -48.6102 -171.0233 70.0818 -68.1908 54.2272 173.1939 -176.8629 -54.4448 64.5218 60.8037 -176.7782 -57.8116 154.7001 -82.867 34.4417 -84.2024 38.2305 155.5392 33.2244 155.6572 -87.034 -67.5771 171.7115 54.5394 169.6132 48.9019 -68.2702 53.9059 -66.8054 176.0225 104.9388 -70.3958 -134.8639 49.8016 -17.2069 167.4585 -174.5944 4.3667 0.8213 179.7824 174.546 -4.1121 -0.9548 -179.6128 -1.5304 178.2445 -179.7851 -0.0101 0.0597 179.2767 -178.9076 0.3094 0.2001 -178.8034 178.8665 -0.137 178.7952 -0.8547 -0.4224 179.9277 -178.9233 0.7271 0.0807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 727 A 702 A 702 1109 727 96 96 2553.5970733469 49 49 49 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 -0.0692298599 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.462443 0.000000 4.671167 4.164798 0.000000 6.554325 2.281370 2.285688 0.000000 5.145850 4.629494 2.288740 2.369824 0.000000 5.323316 6.449415 4.324277 4.353565 2.218521 0.000000 7.191140 1.427422 2.821884 1.511017 3.773682 5.803499 0.000000 7.755006 2.351270 3.697335 1.512213 2.966748 4.483681 2.483009 0.000000 8.866552 1.429078 4.486690 2.315955 4.355224 6.017213 2.296178 1.539840 0.000000 6.691859 2.402688 3.064118 2.529879 4.365147 6.228324 1.528539 3.660890 3.600026 0.000000 7.573849 2.424007 3.035962 2.514235 4.430527 6.621017 1.530812 3.439527 3.021746 2.531360 0.000000 8.120008 3.659317 4.202386 2.542896 3.007022 4.262705 3.671947 1.528812 2.521331 4.980935 4.183523 0.000000 7.991060 3.076538 4.578695 2.535630 3.462545 4.329418 3.441347 1.532195 2.503738 4.175072 4.710609 2.529228 0.000000 6.697574 2.978861 3.819661 3.032490 4.522099 5.957275 2.591401 3.857709 4.039306 1.533620 3.933189 5.305524 3.774113 0.000000 5.344510 3.554725 1.228548 1.339523 1.443835 3.611673 2.464847 2.575854 3.607712 3.064873 3.076089 3.099278 3.417595 3.561598 0.000000 6.069796 4.490122 4.344372 4.251618 5.218292 6.400700 3.904635 5.233494 5.561223 2.558665 5.049119 6.599082 5.044215 1.544079 4.387455 0.000000 4.562374 5.191707 3.659657 4.269185 4.579974 5.629494 4.267819 5.448107 6.084168 3.106525 5.241669 6.596364 5.384728 2.523216 3.931194 1.511955 0.000000 5.261972 5.719712 2.998046 3.486640 1.386227 2.259997 4.842569 3.923788 5.268495 5.560256 5.176333 3.432489 4.557943 5.868042 2.500263 6.512399 5.730713 0.000000 5.166596 5.236731 3.358418 3.173021 1.368864 1.315508 4.574010 3.467367 4.961309 4.936645 5.513536 3.624728 3.343218 4.655346 2.527468 5.188807 4.545720 2.216059 0.000000 4.028517 5.846789 3.639930 4.863192 5.077157 6.287387 4.713589 6.231156 6.796128 3.543236 5.319377 7.265482 6.438346 3.500365 4.315415 2.542604 1.398059 6.028455 5.294847 0.000000 4.024416 5.604080 3.706851 4.264209 3.933520 4.507214 4.727861 5.269162 6.214480 3.914449 5.806452 6.244568 5.009966 3.171006 3.739399 2.522203 1.400435 5.031935 3.564441 2.400607 0.000000 5.375449 6.690705 4.142094 4.484902 2.188904 1.386873 5.928046 4.693970 6.164335 6.541916 6.439881 4.137027 4.955492 6.585941 3.580804 7.112538 6.264399 1.364745 2.152217 6.684843 5.302402 0.000000 2.734028 6.749991 3.675102 5.379644 5.020259 6.023203 5.491644 6.775877 7.528206 4.577199 5.926629 7.579725 7.063430 4.656187 4.510613 3.827353 2.435667 5.703300 5.256401 1.395416 2.785319 6.269234 0.000000 2.733576 6.535181 3.740651 4.836102 3.844273 4.106013 5.500943 5.890307 6.998420 4.870435 6.369072 6.593726 5.773343 4.408546 3.954793 3.811947 2.436686 4.624155 3.482955 2.788338 1.391869 4.749345 2.426129 0.000000 1.771060 7.036216 3.706389 5.345680 4.421214 4.981760 5.824349 6.600410 7.598583 5.128549 6.404007 7.247293 6.748207 5.003452 4.321799 4.300107 2.791488 4.992073 4.418650 2.396308 2.393545 5.303658 1.389214 1.391000 0.000000 9.247804 2.087309 4.683038 2.796940 4.703164 6.481277 2.690214 2.189174 1.094474 4.152223 2.827306 2.593095 3.429376 4.877059 3.927639 6.365790 6.791183 5.391515 5.518153 7.339935 6.964266 6.400448 7.981099 7.629916 8.095305 0.000000 9.740074 2.050167 5.499233 3.256551 5.155366 6.571918 3.229545 2.195582 1.088407 4.344215 4.024114 3.049323 2.579501 4.525208 4.555803 6.061274 6.743080 6.082449 5.562781 7.580262 6.834917 6.840050 8.387600 7.709643 8.424332 1.781511 0.000000 7.523696 2.634898 3.965422 3.440051 5.416199 7.316234 2.119514 4.426483 4.009758 1.093760 2.711016 5.753703 4.969956 2.170543 4.069466 3.009641 3.801945 6.567865 6.023966 4.074653 4.806208 7.598452 5.208457 5.801781 5.950016 4.461777 4.657138 0.000000 5.811021 3.322106 2.454218 2.824636 4.184927 6.076984 2.119899 4.208271 4.372442 1.089859 2.690851 5.351825 4.821461 2.168512 2.868747 2.627842 2.667413 5.267011 4.850525 2.732824 3.556886 6.284108 3.640563 4.297975 4.309122 4.795868 5.229770 1.749974 0.000000 8.145039 2.695077 3.501224 2.724644 4.495875 6.645925 2.176682 3.269506 2.772453 3.483783 1.090763 3.666115 4.711417 4.755809 3.337002 5.977738 6.133332 5.048562 5.650664 6.264653 6.537590 6.324997 6.763873 7.017130 7.105030 2.216400 3.768132 3.711924 3.697212 0.000000 6.800391 3.369853 2.453748 2.838819 4.261795 6.472589 2.171814 4.036533 3.940807 2.779954 1.088371 4.642027 5.294159 4.220673 2.904691 5.075117 4.983467 4.872761 5.431936 4.813168 5.556493 6.180090 5.233039 5.928441 5.759473 3.754241 4.988719 3.064888 2.488161 1.769942 0.000000 8.320598 2.659440 3.966081 3.439995 5.477948 7.652333 2.141520 4.250711 3.510386 2.754932 1.091989 5.094519 5.416700 4.201049 4.092712 5.267661 5.664801 6.263162 6.502308 5.679287 6.424461 7.520161 6.425237 7.096239 7.075582 3.294478 4.360617 2.479100 3.025345 1.775793 1.774157 0.000000 7.681559 4.498895 4.296061 2.986678 2.566163 3.344606 4.350296 2.186633 3.480422 5.492068 4.954808 1.089788 2.719871 5.645934 3.166482 6.789197 6.607199 2.807987 2.950606 7.307366 6.034859 3.233767 7.477199 6.222687 6.951700 3.668382 3.948713 6.381400 5.746243 4.531742 5.249344 5.936129 0.000000 8.058288 3.861845 3.946758 2.691957 3.150978 4.686753 3.655493 2.175124 2.836508 5.060825 3.756263 1.091952 3.478707 5.673339 3.057320 6.936674 6.839871 3.311559 4.095143 7.313214 6.597681 4.258789 7.538839 6.836590 7.294055 2.518407 3.565551 5.772271 5.298298 3.067421 4.107474 4.699976 1.777479 0.000000 9.191162 4.021574 5.262619 3.441837 4.058257 5.064385 4.368522 2.139258 2.664247 5.720808 4.854531 1.093485 2.829983 5.985576 4.160504 7.361286 7.501341 4.419698 4.522290 8.238778 7.161132 4.984526 8.622081 7.584468 8.297461 2.647459 2.832198 6.393415 6.219635 4.224371 5.455223 5.644939 1.763442 1.772766 0.000000 7.390267 3.982915 4.523373 2.880715 2.991327 3.389526 4.053643 2.186967 3.470712 4.635475 5.311412 2.808664 1.087951 4.099861 3.354120 5.133418 5.225577 4.045722 2.510858 6.307469 4.580640 4.193986 6.776185 5.185494 6.261852 4.306909 3.645111 5.556654 5.100902 5.346560 5.718415 6.120017 2.560306 3.767962 3.257757 0.000000 8.040849 2.797184 4.745909 2.762585 4.026221 4.963575 3.276448 2.178418 2.710278 3.673515 4.715191 3.482096 1.090626 3.002277 3.726602 4.277101 4.863200 5.272383 3.849770 6.007657 4.654479 5.708120 6.810619 5.636364 6.627360 3.776385 2.699715 4.381460 4.444755 4.925555 5.336484 5.266769 3.756677 4.323840 3.790953 1.774925 0.000000 9.018085 3.607309 5.576887 3.457102 4.335727 4.971873 4.256193 2.143446 2.750304 5.097621 5.419603 2.730182 1.093074 4.702655 4.392332 6.008236 6.441016 5.270633 4.171455 7.518416 6.050629 5.567514 8.155943 6.808076 7.816597 3.586890 2.427437 5.787852 5.820256 5.267003 6.106741 6.062165 2.961211 3.765822 2.591384 1.760797 1.770778 0.000000 7.762675 2.915090 4.800825 3.650119 5.361837 6.723318 3.035027 4.147792 4.033170 2.168311 4.382551 5.668226 3.890609 1.092986 4.430576 2.168999 3.455842 6.721339 5.429280 4.452191 4.090933 7.410913 5.679734 5.395216 6.051701 4.939931 4.282030 2.385905 3.041051 5.143482 4.872164 4.466898 6.106315 6.120512 6.181193 4.393805 2.936731 4.641230 0.000000 6.425950 3.036352 3.584504 2.552615 3.739886 4.987093 2.685920 3.204415 3.743256 2.165635 4.153416 4.594599 2.900609 1.091986 3.043695 2.147365 2.690116 5.121975 3.695448 3.836626 2.818273 5.711310 4.776958 3.993537 4.816797 4.657964 4.205818 3.041213 2.686087 4.803103 4.442634 4.649962 4.795016 5.095727 5.291092 3.069052 2.220853 3.891112 1.752679 0.000000 6.555436 5.090289 5.234104 4.935442 5.768466 6.644698 4.720065 5.706514 6.079661 3.484887 5.986668 7.090971 5.223667 2.159497 5.128418 1.094314 2.142513 7.091683 5.492698 3.322276 2.749973 7.527639 4.515991 4.107285 4.807272 6.986028 6.426149 3.896810 3.688893 6.861872 6.092111 6.205080 7.210141 7.563541 7.781016 5.240449 4.362420 6.106685 2.415521 2.505264 0.000000 6.551705 4.850146 4.864731 4.916511 6.071024 7.397379 4.268980 5.967115 6.080877 2.765435 5.203186 7.356544 5.916755 2.176410 5.087025 1.094088 2.147513 7.322919 6.178038 2.646466 3.412562 8.021532 4.038193 4.580743 4.806711 6.805066 6.591558 2.832125 2.766550 6.218473 5.197828 5.215559 7.644183 7.599760 8.105551 6.113769 5.115338 6.852017 2.558422 3.057190 1.762361 0.000000 5.603353 5.871518 3.026032 3.744550 2.155746 3.321203 4.929064 4.259678 5.408962 5.766385 4.935142 3.624297 5.176773 6.330159 2.780266 7.025308 6.253560 1.077113 3.239004 6.366650 5.735676 2.241639 5.994659 5.311360 5.445254 5.321063 6.303275 6.687254 5.408092 4.690986 4.535830 6.012801 3.213690 3.169659 4.587082 4.836776 5.898774 5.853309 7.187679 5.710466 7.718320 7.730127 0.000000 5.377892 4.983062 3.672413 3.205152 2.144635 2.136848 4.443896 3.479299 4.877222 4.576050 5.611474 4.016394 2.986191 3.988946 2.840478 4.454190 3.968375 3.242219 1.076092 4.943291 2.946756 3.202301 5.118806 3.205426 4.353312 5.612087 5.369587 5.646025 4.610278 5.884117 5.629398 6.502424 3.496927 4.635115 4.830276 2.128794 3.235039 3.874899 4.691959 2.967741 4.608579 5.502844 4.216272 0.000000 4.876447 5.920040 4.133323 5.282555 5.847263 7.245842 4.821699 6.677816 7.018674 3.521266 5.257643 7.780287 6.986435 3.699645 4.890782 2.752388 2.151734 6.801504 6.195747 1.084602 3.387493 7.576691 2.142729 3.872865 3.376305 7.504389 7.801901 3.763056 2.713099 6.281499 4.755207 5.416518 7.951847 7.758982 8.719567 7.000036 6.480549 8.042891 4.523163 4.297267 3.612148 2.411848 7.028397 5.843017 0.000000 4.871967 5.480734 4.236034 4.255211 3.969982 4.261473 4.842981 4.978918 5.974487 4.161429 6.106207 5.987547 4.422665 3.120619 3.950635 2.716179 2.153168 5.152770 3.314244 3.386750 1.084791 5.271320 3.870023 2.138670 3.373881 6.831099 6.451534 5.073079 4.074188 6.756923 6.029124 6.738704 5.732741 6.509770 6.806909 3.921830 4.023335 5.391159 3.862199 2.517178 2.612978 3.754472 5.977849 2.446087 4.288927 0.000000 5.824090 7.696199 5.076504 5.507744 3.243881 2.158750 6.945346 5.639322 7.089280 7.596263 7.362199 4.897686 5.901026 7.662702 4.598786 8.156514 7.249877 2.197832 3.176984 7.604941 6.245706 1.078418 7.066381 5.559923 6.032145 7.249308 7.739365 8.644476 7.304903 7.171984 7.063363 8.450896 3.945395 4.950949 5.644579 5.119617 6.705752 6.415225 8.487527 6.784952 8.556226 9.061738 2.760305 4.190303 8.508766 6.225254 0.000000 2.872933 7.431848 4.191755 6.105526 5.755747 6.828083 6.112119 7.557467 8.236752 5.226932 6.311139 8.291990 7.980342 5.512752 5.193342 4.698321 3.416528 6.281541 6.130236 2.158768 3.868059 6.912148 1.082752 3.406006 2.152415 8.587676 9.148414 5.734376 4.203437 7.146012 5.494039 6.741822 8.222599 8.132048 9.350344 7.730703 7.756494 9.071790 6.518517 5.725857 5.440001 4.725598 6.421731 6.096904 2.473468 4.952736 7.635157 0.000000 2.872485 7.079701 4.288740 5.233681 3.823258 3.490483 6.122970 6.097973 7.358279 5.674191 7.029232 6.627869 5.856459 5.137310 4.311791 4.675527 3.417476 4.434328 3.176157 3.870899 2.155823 4.250079 3.406007 1.082607 2.154555 7.997499 8.018198 6.665066 5.185210 7.561690 6.624316 7.840107 6.090763 6.940456 7.586747 5.100168 5.850524 6.819711 6.073375 4.537461 4.832373 5.532931 5.243498 2.988042 4.955387 2.468936 4.954704 4.298492 0.000000 C19H24ClN3O2 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983046 0.1809278 0.1376863 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= 702 RedAO= T EigKep= 1.00D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 720 719 720 720 720 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77773783778 -1513.77773784 1 1.508093469111e+03 -8.652493593747e+03 3.077084767681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15149 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 830000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.82D-14 1.00D-09 XBig12= 2.29D+02 4.46D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 3.18D+01 8.13D-01. 147 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 2.75D-01 3.46D-02. 147 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 1.17D-03 2.80D-03. 147 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 2.75D-06 1.51D-04. 128 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 5.46D-09 7.14D-06. 42 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 8.22D-12 2.45D-07. 3 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 1.19D-14 8.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 908 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.044 47.099 389.371 36.865 -12.842 357.273 362.700 47.954 399.751 43.169 -15.716 377.121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT221884.500S Wed Dec 1 18:03:05 2021 -3.43753592e+00 -1.12644904e+00 -1.97869988e-01 3.60044259e+02 4.70994481e+01 3.89371050e+02 3.68647234e+01 -1.28423902e+01 3.57273315e+02 -0.2622 0.0009 0.0013 0.0022 6.2242 12.1118 20.9519 29.8470 41.9276 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF42/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.5970733469 49 49 49 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 -0.0692298599 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.462443 0.000000 4.671167 4.164798 0.000000 6.554325 2.281370 2.285688 0.000000 5.145850 4.629494 2.288740 2.369824 0.000000 5.323316 6.449415 4.324277 4.353565 2.218521 0.000000 7.191140 1.427422 2.821884 1.511017 3.773682 5.803499 0.000000 7.755006 2.351270 3.697335 1.512213 2.966748 4.483681 2.483009 0.000000 8.866552 1.429078 4.486690 2.315955 4.355224 6.017213 2.296178 1.539840 0.000000 6.691859 2.402688 3.064118 2.529879 4.365147 6.228324 1.528539 3.660890 3.600026 0.000000 7.573849 2.424007 3.035962 2.514235 4.430527 6.621017 1.530812 3.439527 3.021746 2.531360 0.000000 8.120008 3.659317 4.202386 2.542896 3.007022 4.262705 3.671947 1.528812 2.521331 4.980935 4.183523 0.000000 7.991060 3.076538 4.578695 2.535630 3.462545 4.329418 3.441347 1.532195 2.503738 4.175072 4.710609 2.529228 0.000000 6.697574 2.978861 3.819661 3.032490 4.522099 5.957275 2.591401 3.857709 4.039306 1.533620 3.933189 5.305524 3.774113 0.000000 5.344510 3.554725 1.228548 1.339523 1.443835 3.611673 2.464847 2.575854 3.607712 3.064873 3.076089 3.099278 3.417595 3.561598 0.000000 6.069796 4.490122 4.344372 4.251618 5.218292 6.400700 3.904635 5.233494 5.561223 2.558665 5.049119 6.599082 5.044215 1.544079 4.387455 0.000000 4.562374 5.191707 3.659657 4.269185 4.579974 5.629494 4.267819 5.448107 6.084168 3.106525 5.241669 6.596364 5.384728 2.523216 3.931194 1.511955 0.000000 5.261972 5.719712 2.998046 3.486640 1.386227 2.259997 4.842569 3.923788 5.268495 5.560256 5.176333 3.432489 4.557943 5.868042 2.500263 6.512399 5.730713 0.000000 5.166596 5.236731 3.358418 3.173021 1.368864 1.315508 4.574010 3.467367 4.961309 4.936645 5.513536 3.624728 3.343218 4.655346 2.527468 5.188807 4.545720 2.216059 0.000000 4.028517 5.846789 3.639930 4.863192 5.077157 6.287387 4.713589 6.231156 6.796128 3.543236 5.319377 7.265482 6.438346 3.500365 4.315415 2.542604 1.398059 6.028455 5.294847 0.000000 4.024416 5.604080 3.706851 4.264209 3.933520 4.507214 4.727861 5.269162 6.214480 3.914449 5.806452 6.244568 5.009966 3.171006 3.739399 2.522203 1.400435 5.031935 3.564441 2.400607 0.000000 5.375449 6.690705 4.142094 4.484902 2.188904 1.386873 5.928046 4.693970 6.164335 6.541916 6.439881 4.137027 4.955492 6.585941 3.580804 7.112538 6.264399 1.364745 2.152217 6.684843 5.302402 0.000000 2.734028 6.749991 3.675102 5.379644 5.020259 6.023203 5.491644 6.775877 7.528206 4.577199 5.926629 7.579725 7.063430 4.656187 4.510613 3.827353 2.435667 5.703300 5.256401 1.395416 2.785319 6.269234 0.000000 2.733576 6.535181 3.740651 4.836102 3.844273 4.106013 5.500943 5.890307 6.998420 4.870435 6.369072 6.593726 5.773343 4.408546 3.954793 3.811947 2.436686 4.624155 3.482955 2.788338 1.391869 4.749345 2.426129 0.000000 1.771060 7.036216 3.706389 5.345680 4.421214 4.981760 5.824349 6.600410 7.598583 5.128549 6.404007 7.247293 6.748207 5.003452 4.321799 4.300107 2.791488 4.992073 4.418650 2.396308 2.393545 5.303658 1.389214 1.391000 0.000000 9.247804 2.087309 4.683038 2.796940 4.703164 6.481277 2.690214 2.189174 1.094474 4.152223 2.827306 2.593095 3.429376 4.877059 3.927639 6.365790 6.791183 5.391515 5.518153 7.339935 6.964266 6.400448 7.981099 7.629916 8.095305 0.000000 9.740074 2.050167 5.499233 3.256551 5.155366 6.571918 3.229545 2.195582 1.088407 4.344215 4.024114 3.049323 2.579501 4.525208 4.555803 6.061274 6.743080 6.082449 5.562781 7.580262 6.834917 6.840050 8.387600 7.709643 8.424332 1.781511 0.000000 7.523696 2.634898 3.965422 3.440051 5.416199 7.316234 2.119514 4.426483 4.009758 1.093760 2.711016 5.753703 4.969956 2.170543 4.069466 3.009641 3.801945 6.567865 6.023966 4.074653 4.806208 7.598452 5.208457 5.801781 5.950016 4.461777 4.657138 0.000000 5.811021 3.322106 2.454218 2.824636 4.184927 6.076984 2.119899 4.208271 4.372442 1.089859 2.690851 5.351825 4.821461 2.168512 2.868747 2.627842 2.667413 5.267011 4.850525 2.732824 3.556886 6.284108 3.640563 4.297975 4.309122 4.795868 5.229770 1.749974 0.000000 8.145039 2.695077 3.501224 2.724644 4.495875 6.645925 2.176682 3.269506 2.772453 3.483783 1.090763 3.666115 4.711417 4.755809 3.337002 5.977738 6.133332 5.048562 5.650664 6.264653 6.537590 6.324997 6.763873 7.017130 7.105030 2.216400 3.768132 3.711924 3.697212 0.000000 6.800391 3.369853 2.453748 2.838819 4.261795 6.472589 2.171814 4.036533 3.940807 2.779954 1.088371 4.642027 5.294159 4.220673 2.904691 5.075117 4.983467 4.872761 5.431936 4.813168 5.556493 6.180090 5.233039 5.928441 5.759473 3.754241 4.988719 3.064888 2.488161 1.769942 0.000000 8.320598 2.659440 3.966081 3.439995 5.477948 7.652333 2.141520 4.250711 3.510386 2.754932 1.091989 5.094519 5.416700 4.201049 4.092712 5.267661 5.664801 6.263162 6.502308 5.679287 6.424461 7.520161 6.425237 7.096239 7.075582 3.294478 4.360617 2.479100 3.025345 1.775793 1.774157 0.000000 7.681559 4.498895 4.296061 2.986678 2.566163 3.344606 4.350296 2.186633 3.480422 5.492068 4.954808 1.089788 2.719871 5.645934 3.166482 6.789197 6.607199 2.807987 2.950606 7.307366 6.034859 3.233767 7.477199 6.222687 6.951700 3.668382 3.948713 6.381400 5.746243 4.531742 5.249344 5.936129 0.000000 8.058288 3.861845 3.946758 2.691957 3.150978 4.686753 3.655493 2.175124 2.836508 5.060825 3.756263 1.091952 3.478707 5.673339 3.057320 6.936674 6.839871 3.311559 4.095143 7.313214 6.597681 4.258789 7.538839 6.836590 7.294055 2.518407 3.565551 5.772271 5.298298 3.067421 4.107474 4.699976 1.777479 0.000000 9.191162 4.021574 5.262619 3.441837 4.058257 5.064385 4.368522 2.139258 2.664247 5.720808 4.854531 1.093485 2.829983 5.985576 4.160504 7.361286 7.501341 4.419698 4.522290 8.238778 7.161132 4.984526 8.622081 7.584468 8.297461 2.647459 2.832198 6.393415 6.219635 4.224371 5.455223 5.644939 1.763442 1.772766 0.000000 7.390267 3.982915 4.523373 2.880715 2.991327 3.389526 4.053643 2.186967 3.470712 4.635475 5.311412 2.808664 1.087951 4.099861 3.354120 5.133418 5.225577 4.045722 2.510858 6.307469 4.580640 4.193986 6.776185 5.185494 6.261852 4.306909 3.645111 5.556654 5.100902 5.346560 5.718415 6.120017 2.560306 3.767962 3.257757 0.000000 8.040849 2.797184 4.745909 2.762585 4.026221 4.963575 3.276448 2.178418 2.710278 3.673515 4.715191 3.482096 1.090626 3.002277 3.726602 4.277101 4.863200 5.272383 3.849770 6.007657 4.654479 5.708120 6.810619 5.636364 6.627360 3.776385 2.699715 4.381460 4.444755 4.925555 5.336484 5.266769 3.756677 4.323840 3.790953 1.774925 0.000000 9.018085 3.607309 5.576887 3.457102 4.335727 4.971873 4.256193 2.143446 2.750304 5.097621 5.419603 2.730182 1.093074 4.702655 4.392332 6.008236 6.441016 5.270633 4.171455 7.518416 6.050629 5.567514 8.155943 6.808076 7.816597 3.586890 2.427437 5.787852 5.820256 5.267003 6.106741 6.062165 2.961211 3.765822 2.591384 1.760797 1.770778 0.000000 7.762675 2.915090 4.800825 3.650119 5.361837 6.723318 3.035027 4.147792 4.033170 2.168311 4.382551 5.668226 3.890609 1.092986 4.430576 2.168999 3.455842 6.721339 5.429280 4.452191 4.090933 7.410913 5.679734 5.395216 6.051701 4.939931 4.282030 2.385905 3.041051 5.143482 4.872164 4.466898 6.106315 6.120512 6.181193 4.393805 2.936731 4.641230 0.000000 6.425950 3.036352 3.584504 2.552615 3.739886 4.987093 2.685920 3.204415 3.743256 2.165635 4.153416 4.594599 2.900609 1.091986 3.043695 2.147365 2.690116 5.121975 3.695448 3.836626 2.818273 5.711310 4.776958 3.993537 4.816797 4.657964 4.205818 3.041213 2.686087 4.803103 4.442634 4.649962 4.795016 5.095727 5.291092 3.069052 2.220853 3.891112 1.752679 0.000000 6.555436 5.090289 5.234104 4.935442 5.768466 6.644698 4.720065 5.706514 6.079661 3.484887 5.986668 7.090971 5.223667 2.159497 5.128418 1.094314 2.142513 7.091683 5.492698 3.322276 2.749973 7.527639 4.515991 4.107285 4.807272 6.986028 6.426149 3.896810 3.688893 6.861872 6.092111 6.205080 7.210141 7.563541 7.781016 5.240449 4.362420 6.106685 2.415521 2.505264 0.000000 6.551705 4.850146 4.864731 4.916511 6.071024 7.397379 4.268980 5.967115 6.080877 2.765435 5.203186 7.356544 5.916755 2.176410 5.087025 1.094088 2.147513 7.322919 6.178038 2.646466 3.412562 8.021532 4.038193 4.580743 4.806711 6.805066 6.591558 2.832125 2.766550 6.218473 5.197828 5.215559 7.644183 7.599760 8.105551 6.113769 5.115338 6.852017 2.558422 3.057190 1.762361 0.000000 5.603353 5.871518 3.026032 3.744550 2.155746 3.321203 4.929064 4.259678 5.408962 5.766385 4.935142 3.624297 5.176773 6.330159 2.780266 7.025308 6.253560 1.077113 3.239004 6.366650 5.735676 2.241639 5.994659 5.311360 5.445254 5.321063 6.303275 6.687254 5.408092 4.690986 4.535830 6.012801 3.213690 3.169659 4.587082 4.836776 5.898774 5.853309 7.187679 5.710466 7.718320 7.730127 0.000000 5.377892 4.983062 3.672413 3.205152 2.144635 2.136848 4.443896 3.479299 4.877222 4.576050 5.611474 4.016394 2.986191 3.988946 2.840478 4.454190 3.968375 3.242219 1.076092 4.943291 2.946756 3.202301 5.118806 3.205426 4.353312 5.612087 5.369587 5.646025 4.610278 5.884117 5.629398 6.502424 3.496927 4.635115 4.830276 2.128794 3.235039 3.874899 4.691959 2.967741 4.608579 5.502844 4.216272 0.000000 4.876447 5.920040 4.133323 5.282555 5.847263 7.245842 4.821699 6.677816 7.018674 3.521266 5.257643 7.780287 6.986435 3.699645 4.890782 2.752388 2.151734 6.801504 6.195747 1.084602 3.387493 7.576691 2.142729 3.872865 3.376305 7.504389 7.801901 3.763056 2.713099 6.281499 4.755207 5.416518 7.951847 7.758982 8.719567 7.000036 6.480549 8.042891 4.523163 4.297267 3.612148 2.411848 7.028397 5.843017 0.000000 4.871967 5.480734 4.236034 4.255211 3.969982 4.261473 4.842981 4.978918 5.974487 4.161429 6.106207 5.987547 4.422665 3.120619 3.950635 2.716179 2.153168 5.152770 3.314244 3.386750 1.084791 5.271320 3.870023 2.138670 3.373881 6.831099 6.451534 5.073079 4.074188 6.756923 6.029124 6.738704 5.732741 6.509770 6.806909 3.921830 4.023335 5.391159 3.862199 2.517178 2.612978 3.754472 5.977849 2.446087 4.288927 0.000000 5.824090 7.696199 5.076504 5.507744 3.243881 2.158750 6.945346 5.639322 7.089280 7.596263 7.362199 4.897686 5.901026 7.662702 4.598786 8.156514 7.249877 2.197832 3.176984 7.604941 6.245706 1.078418 7.066381 5.559923 6.032145 7.249308 7.739365 8.644476 7.304903 7.171984 7.063363 8.450896 3.945395 4.950949 5.644579 5.119617 6.705752 6.415225 8.487527 6.784952 8.556226 9.061738 2.760305 4.190303 8.508766 6.225254 0.000000 2.872933 7.431848 4.191755 6.105526 5.755747 6.828083 6.112119 7.557467 8.236752 5.226932 6.311139 8.291990 7.980342 5.512752 5.193342 4.698321 3.416528 6.281541 6.130236 2.158768 3.868059 6.912148 1.082752 3.406006 2.152415 8.587676 9.148414 5.734376 4.203437 7.146012 5.494039 6.741822 8.222599 8.132048 9.350344 7.730703 7.756494 9.071790 6.518517 5.725857 5.440001 4.725598 6.421731 6.096904 2.473468 4.952736 7.635157 0.000000 2.872485 7.079701 4.288740 5.233681 3.823258 3.490483 6.122970 6.097973 7.358279 5.674191 7.029232 6.627869 5.856459 5.137310 4.311791 4.675527 3.417476 4.434328 3.176157 3.870899 2.155823 4.250079 3.406007 1.082607 2.154555 7.997499 8.018198 6.665066 5.185210 7.561690 6.624316 7.840107 6.090763 6.940456 7.586747 5.100168 5.850524 6.819711 6.073375 4.537461 4.832373 5.532931 5.243498 2.988042 4.955387 2.468936 4.954704 4.298492 0.000000 C19H24ClN3O2 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983046 0.1809278 0.1376863 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= 702 RedAO= T EigKep= 1.00D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 720 719 719 720 720 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77773783756 -1513.77773783786 -0.000000000298 -1513.77773784 2 1.508093469089e+03 -8.652493594872e+03 3.077084768827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. PT2991.600S Wed Dec 1 18:05:25 2021 GINC-CIBELES2-300 PAULAPLA 01-Dec-2021 0 Wavefunction oxpoconazole CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7777378 RMSD=3.539e-09 Dipole=3.3846665,1.2910148,0.0447685 Quadrupole=-0.2909887,-0.1640327,0.4550214,-11.111969,-0.42159,-6.3828612 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.577401388 -1.2052482546 0.483324547 0 3.3859226644 1.6576236394 0.4346080762 0 -0.0838550204 -0.3989938895 1.4721585906 0 1.8722168741 -0.0467897417 0.3433957136 0 0.4805422031 -1.8966268663 -0.1639587155 0 -0.2122611078 -3.1947220921 -1.824322899 0 2.1531897532 1.2653805206 1.037971292 0 3.0947895756 -0.5162557312 -0.4127166956 0 4.1257765758 0.4616881231 0.1804088289 0 1.0988808989 2.3299090411 0.7352428523 0 2.3455005125 1.072621911 2.5443727216 0 3.4862205853 -1.9608795041 -0.1010942094 0 2.9863681233 -0.2787331631 -1.9225013172 0 0.8118205798 2.5749240992 -0.7512136896 0 0.7425725143 -0.7119500884 0.6186917511 0 -0.6046745183 3.1396975711 -0.9936028526 0 -1.6679461383 2.1174630504 -0.6611924576 0 0.3061168034 -3.1617506243 0.3751733012 0 0.1368490155 -1.9721121242 -1.4868215294 0 -2.4346656473 2.2060839668 0.5045077939 0 -1.8388660983 0.9946621517 -1.4805350485 0 -0.0987005164 -3.9472006868 -0.6648844301 0 -3.3351813063 1.2010307388 0.8596476685 0 -2.7287537664 -0.0219474011 -1.1460120176 0 -3.4624161457 0.0939923508 0.0300738084 0 4.5612877756 0.0679049771 1.1040631176 0 4.922130166 0.6958134613 -0.5236052492 0 1.4388874069 3.2532166944 1.2129566944 0 0.1878055275 2.0302660295 1.2528809887 0 3.0975513274 0.3099774725 2.7506679589 0 1.4121152271 0.7781832141 3.0204502828 0 2.6772419088 2.0210579339 2.971990046 0 2.8760204188 -2.6791267991 -0.6482827454 0 3.4085604951 -2.1670866096 0.9683948422 0 4.5261319054 -2.1061127313 -0.4063835228 0 2.2284495982 -0.9097714254 -2.3818341753 0 2.7626415831 0.7658239199 -2.1422991777 0 3.9475013809 -0.5286393703 -2.3792082437 0 1.5538069295 3.2594310319 -1.1701714438 0 0.8992126392 1.6394010067 -1.3076241257 0 -0.6911664359 3.4290054237 -2.0454318672 0 -0.7549459127 4.0428744483 -0.394670737 0 0.5082860217 -3.3659398551 1.4132514981 0 0.1242874596 -1.1061484371 -2.1255109135 0 -2.3189954404 3.0636694107 1.1583649062 0 -1.2509963214 0.8996982623 -2.3872666766 0 -0.311366222 -5.0043568795 -0.6514622062 0 -3.9147892894 1.2759308004 1.7711282164 0 -2.8360240985 -0.8931244582 -1.7797163521 Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF42/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxpoconazole CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2553.5970733469 49 49 49 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 -0.0692298599 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.462443 0.000000 4.671167 4.164798 0.000000 6.554325 2.281370 2.285688 0.000000 5.145850 4.629494 2.288740 2.369824 0.000000 5.323316 6.449415 4.324277 4.353565 2.218521 0.000000 7.191140 1.427422 2.821884 1.511017 3.773682 5.803499 0.000000 7.755006 2.351270 3.697335 1.512213 2.966748 4.483681 2.483009 0.000000 8.866552 1.429078 4.486690 2.315955 4.355224 6.017213 2.296178 1.539840 0.000000 6.691859 2.402688 3.064118 2.529879 4.365147 6.228324 1.528539 3.660890 3.600026 0.000000 7.573849 2.424007 3.035962 2.514235 4.430527 6.621017 1.530812 3.439527 3.021746 2.531360 0.000000 8.120008 3.659317 4.202386 2.542896 3.007022 4.262705 3.671947 1.528812 2.521331 4.980935 4.183523 0.000000 7.991060 3.076538 4.578695 2.535630 3.462545 4.329418 3.441347 1.532195 2.503738 4.175072 4.710609 2.529228 0.000000 6.697574 2.978861 3.819661 3.032490 4.522099 5.957275 2.591401 3.857709 4.039306 1.533620 3.933189 5.305524 3.774113 0.000000 5.344510 3.554725 1.228548 1.339523 1.443835 3.611673 2.464847 2.575854 3.607712 3.064873 3.076089 3.099278 3.417595 3.561598 0.000000 6.069796 4.490122 4.344372 4.251618 5.218292 6.400700 3.904635 5.233494 5.561223 2.558665 5.049119 6.599082 5.044215 1.544079 4.387455 0.000000 4.562374 5.191707 3.659657 4.269185 4.579974 5.629494 4.267819 5.448107 6.084168 3.106525 5.241669 6.596364 5.384728 2.523216 3.931194 1.511955 0.000000 5.261972 5.719712 2.998046 3.486640 1.386227 2.259997 4.842569 3.923788 5.268495 5.560256 5.176333 3.432489 4.557943 5.868042 2.500263 6.512399 5.730713 0.000000 5.166596 5.236731 3.358418 3.173021 1.368864 1.315508 4.574010 3.467367 4.961309 4.936645 5.513536 3.624728 3.343218 4.655346 2.527468 5.188807 4.545720 2.216059 0.000000 4.028517 5.846789 3.639930 4.863192 5.077157 6.287387 4.713589 6.231156 6.796128 3.543236 5.319377 7.265482 6.438346 3.500365 4.315415 2.542604 1.398059 6.028455 5.294847 0.000000 4.024416 5.604080 3.706851 4.264209 3.933520 4.507214 4.727861 5.269162 6.214480 3.914449 5.806452 6.244568 5.009966 3.171006 3.739399 2.522203 1.400435 5.031935 3.564441 2.400607 0.000000 5.375449 6.690705 4.142094 4.484902 2.188904 1.386873 5.928046 4.693970 6.164335 6.541916 6.439881 4.137027 4.955492 6.585941 3.580804 7.112538 6.264399 1.364745 2.152217 6.684843 5.302402 0.000000 2.734028 6.749991 3.675102 5.379644 5.020259 6.023203 5.491644 6.775877 7.528206 4.577199 5.926629 7.579725 7.063430 4.656187 4.510613 3.827353 2.435667 5.703300 5.256401 1.395416 2.785319 6.269234 0.000000 2.733576 6.535181 3.740651 4.836102 3.844273 4.106013 5.500943 5.890307 6.998420 4.870435 6.369072 6.593726 5.773343 4.408546 3.954793 3.811947 2.436686 4.624155 3.482955 2.788338 1.391869 4.749345 2.426129 0.000000 1.771060 7.036216 3.706389 5.345680 4.421214 4.981760 5.824349 6.600410 7.598583 5.128549 6.404007 7.247293 6.748207 5.003452 4.321799 4.300107 2.791488 4.992073 4.418650 2.396308 2.393545 5.303658 1.389214 1.391000 0.000000 9.247804 2.087309 4.683038 2.796940 4.703164 6.481277 2.690214 2.189174 1.094474 4.152223 2.827306 2.593095 3.429376 4.877059 3.927639 6.365790 6.791183 5.391515 5.518153 7.339935 6.964266 6.400448 7.981099 7.629916 8.095305 0.000000 9.740074 2.050167 5.499233 3.256551 5.155366 6.571918 3.229545 2.195582 1.088407 4.344215 4.024114 3.049323 2.579501 4.525208 4.555803 6.061274 6.743080 6.082449 5.562781 7.580262 6.834917 6.840050 8.387600 7.709643 8.424332 1.781511 0.000000 7.523696 2.634898 3.965422 3.440051 5.416199 7.316234 2.119514 4.426483 4.009758 1.093760 2.711016 5.753703 4.969956 2.170543 4.069466 3.009641 3.801945 6.567865 6.023966 4.074653 4.806208 7.598452 5.208457 5.801781 5.950016 4.461777 4.657138 0.000000 5.811021 3.322106 2.454218 2.824636 4.184927 6.076984 2.119899 4.208271 4.372442 1.089859 2.690851 5.351825 4.821461 2.168512 2.868747 2.627842 2.667413 5.267011 4.850525 2.732824 3.556886 6.284108 3.640563 4.297975 4.309122 4.795868 5.229770 1.749974 0.000000 8.145039 2.695077 3.501224 2.724644 4.495875 6.645925 2.176682 3.269506 2.772453 3.483783 1.090763 3.666115 4.711417 4.755809 3.337002 5.977738 6.133332 5.048562 5.650664 6.264653 6.537590 6.324997 6.763873 7.017130 7.105030 2.216400 3.768132 3.711924 3.697212 0.000000 6.800391 3.369853 2.453748 2.838819 4.261795 6.472589 2.171814 4.036533 3.940807 2.779954 1.088371 4.642027 5.294159 4.220673 2.904691 5.075117 4.983467 4.872761 5.431936 4.813168 5.556493 6.180090 5.233039 5.928441 5.759473 3.754241 4.988719 3.064888 2.488161 1.769942 0.000000 8.320598 2.659440 3.966081 3.439995 5.477948 7.652333 2.141520 4.250711 3.510386 2.754932 1.091989 5.094519 5.416700 4.201049 4.092712 5.267661 5.664801 6.263162 6.502308 5.679287 6.424461 7.520161 6.425237 7.096239 7.075582 3.294478 4.360617 2.479100 3.025345 1.775793 1.774157 0.000000 7.681559 4.498895 4.296061 2.986678 2.566163 3.344606 4.350296 2.186633 3.480422 5.492068 4.954808 1.089788 2.719871 5.645934 3.166482 6.789197 6.607199 2.807987 2.950606 7.307366 6.034859 3.233767 7.477199 6.222687 6.951700 3.668382 3.948713 6.381400 5.746243 4.531742 5.249344 5.936129 0.000000 8.058288 3.861845 3.946758 2.691957 3.150978 4.686753 3.655493 2.175124 2.836508 5.060825 3.756263 1.091952 3.478707 5.673339 3.057320 6.936674 6.839871 3.311559 4.095143 7.313214 6.597681 4.258789 7.538839 6.836590 7.294055 2.518407 3.565551 5.772271 5.298298 3.067421 4.107474 4.699976 1.777479 0.000000 9.191162 4.021574 5.262619 3.441837 4.058257 5.064385 4.368522 2.139258 2.664247 5.720808 4.854531 1.093485 2.829983 5.985576 4.160504 7.361286 7.501341 4.419698 4.522290 8.238778 7.161132 4.984526 8.622081 7.584468 8.297461 2.647459 2.832198 6.393415 6.219635 4.224371 5.455223 5.644939 1.763442 1.772766 0.000000 7.390267 3.982915 4.523373 2.880715 2.991327 3.389526 4.053643 2.186967 3.470712 4.635475 5.311412 2.808664 1.087951 4.099861 3.354120 5.133418 5.225577 4.045722 2.510858 6.307469 4.580640 4.193986 6.776185 5.185494 6.261852 4.306909 3.645111 5.556654 5.100902 5.346560 5.718415 6.120017 2.560306 3.767962 3.257757 0.000000 8.040849 2.797184 4.745909 2.762585 4.026221 4.963575 3.276448 2.178418 2.710278 3.673515 4.715191 3.482096 1.090626 3.002277 3.726602 4.277101 4.863200 5.272383 3.849770 6.007657 4.654479 5.708120 6.810619 5.636364 6.627360 3.776385 2.699715 4.381460 4.444755 4.925555 5.336484 5.266769 3.756677 4.323840 3.790953 1.774925 0.000000 9.018085 3.607309 5.576887 3.457102 4.335727 4.971873 4.256193 2.143446 2.750304 5.097621 5.419603 2.730182 1.093074 4.702655 4.392332 6.008236 6.441016 5.270633 4.171455 7.518416 6.050629 5.567514 8.155943 6.808076 7.816597 3.586890 2.427437 5.787852 5.820256 5.267003 6.106741 6.062165 2.961211 3.765822 2.591384 1.760797 1.770778 0.000000 7.762675 2.915090 4.800825 3.650119 5.361837 6.723318 3.035027 4.147792 4.033170 2.168311 4.382551 5.668226 3.890609 1.092986 4.430576 2.168999 3.455842 6.721339 5.429280 4.452191 4.090933 7.410913 5.679734 5.395216 6.051701 4.939931 4.282030 2.385905 3.041051 5.143482 4.872164 4.466898 6.106315 6.120512 6.181193 4.393805 2.936731 4.641230 0.000000 6.425950 3.036352 3.584504 2.552615 3.739886 4.987093 2.685920 3.204415 3.743256 2.165635 4.153416 4.594599 2.900609 1.091986 3.043695 2.147365 2.690116 5.121975 3.695448 3.836626 2.818273 5.711310 4.776958 3.993537 4.816797 4.657964 4.205818 3.041213 2.686087 4.803103 4.442634 4.649962 4.795016 5.095727 5.291092 3.069052 2.220853 3.891112 1.752679 0.000000 6.555436 5.090289 5.234104 4.935442 5.768466 6.644698 4.720065 5.706514 6.079661 3.484887 5.986668 7.090971 5.223667 2.159497 5.128418 1.094314 2.142513 7.091683 5.492698 3.322276 2.749973 7.527639 4.515991 4.107285 4.807272 6.986028 6.426149 3.896810 3.688893 6.861872 6.092111 6.205080 7.210141 7.563541 7.781016 5.240449 4.362420 6.106685 2.415521 2.505264 0.000000 6.551705 4.850146 4.864731 4.916511 6.071024 7.397379 4.268980 5.967115 6.080877 2.765435 5.203186 7.356544 5.916755 2.176410 5.087025 1.094088 2.147513 7.322919 6.178038 2.646466 3.412562 8.021532 4.038193 4.580743 4.806711 6.805066 6.591558 2.832125 2.766550 6.218473 5.197828 5.215559 7.644183 7.599760 8.105551 6.113769 5.115338 6.852017 2.558422 3.057190 1.762361 0.000000 5.603353 5.871518 3.026032 3.744550 2.155746 3.321203 4.929064 4.259678 5.408962 5.766385 4.935142 3.624297 5.176773 6.330159 2.780266 7.025308 6.253560 1.077113 3.239004 6.366650 5.735676 2.241639 5.994659 5.311360 5.445254 5.321063 6.303275 6.687254 5.408092 4.690986 4.535830 6.012801 3.213690 3.169659 4.587082 4.836776 5.898774 5.853309 7.187679 5.710466 7.718320 7.730127 0.000000 5.377892 4.983062 3.672413 3.205152 2.144635 2.136848 4.443896 3.479299 4.877222 4.576050 5.611474 4.016394 2.986191 3.988946 2.840478 4.454190 3.968375 3.242219 1.076092 4.943291 2.946756 3.202301 5.118806 3.205426 4.353312 5.612087 5.369587 5.646025 4.610278 5.884117 5.629398 6.502424 3.496927 4.635115 4.830276 2.128794 3.235039 3.874899 4.691959 2.967741 4.608579 5.502844 4.216272 0.000000 4.876447 5.920040 4.133323 5.282555 5.847263 7.245842 4.821699 6.677816 7.018674 3.521266 5.257643 7.780287 6.986435 3.699645 4.890782 2.752388 2.151734 6.801504 6.195747 1.084602 3.387493 7.576691 2.142729 3.872865 3.376305 7.504389 7.801901 3.763056 2.713099 6.281499 4.755207 5.416518 7.951847 7.758982 8.719567 7.000036 6.480549 8.042891 4.523163 4.297267 3.612148 2.411848 7.028397 5.843017 0.000000 4.871967 5.480734 4.236034 4.255211 3.969982 4.261473 4.842981 4.978918 5.974487 4.161429 6.106207 5.987547 4.422665 3.120619 3.950635 2.716179 2.153168 5.152770 3.314244 3.386750 1.084791 5.271320 3.870023 2.138670 3.373881 6.831099 6.451534 5.073079 4.074188 6.756923 6.029124 6.738704 5.732741 6.509770 6.806909 3.921830 4.023335 5.391159 3.862199 2.517178 2.612978 3.754472 5.977849 2.446087 4.288927 0.000000 5.824090 7.696199 5.076504 5.507744 3.243881 2.158750 6.945346 5.639322 7.089280 7.596263 7.362199 4.897686 5.901026 7.662702 4.598786 8.156514 7.249877 2.197832 3.176984 7.604941 6.245706 1.078418 7.066381 5.559923 6.032145 7.249308 7.739365 8.644476 7.304903 7.171984 7.063363 8.450896 3.945395 4.950949 5.644579 5.119617 6.705752 6.415225 8.487527 6.784952 8.556226 9.061738 2.760305 4.190303 8.508766 6.225254 0.000000 2.872933 7.431848 4.191755 6.105526 5.755747 6.828083 6.112119 7.557467 8.236752 5.226932 6.311139 8.291990 7.980342 5.512752 5.193342 4.698321 3.416528 6.281541 6.130236 2.158768 3.868059 6.912148 1.082752 3.406006 2.152415 8.587676 9.148414 5.734376 4.203437 7.146012 5.494039 6.741822 8.222599 8.132048 9.350344 7.730703 7.756494 9.071790 6.518517 5.725857 5.440001 4.725598 6.421731 6.096904 2.473468 4.952736 7.635157 0.000000 2.872485 7.079701 4.288740 5.233681 3.823258 3.490483 6.122970 6.097973 7.358279 5.674191 7.029232 6.627869 5.856459 5.137310 4.311791 4.675527 3.417476 4.434328 3.176157 3.870899 2.155823 4.250079 3.406007 1.082607 2.154555 7.997499 8.018198 6.665066 5.185210 7.561690 6.624316 7.840107 6.090763 6.940456 7.586747 5.100168 5.850524 6.819711 6.073375 4.537461 4.832373 5.532931 5.243498 2.988042 4.955387 2.468936 4.954704 4.298492 0.000000 C19H24ClN3O2 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983046 0.1809278 0.1376863 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= 702 RedAO= T EigKep= 1.00D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 720 719 719 720 720 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77773783756 -1513.77773783779 -0.000000000229 -1513.77773784 2 1.508093469089e+03 -8.652493594872e+03 3.077084768827e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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 5.0529 245.37 0.0062 0.000 94 98 -0.28873 94 99 0.10589 95 97 -0.22352 95 98 -0.12391 95 99 0.11537 96 97 0.54402 96 99 -0.11152 -1513.59204802 2 Singlet-A 5.2620 235.62 0.0097 0.000 95 97 0.52622 95 98 0.18608 95 99 0.21394 96 97 0.27956 96 98 0.16719 96 99 0.13349 3 Singlet-A 5.4589 227.12 0.0113 0.000 95 97 -0.29098 95 98 0.15176 95 99 -0.13679 96 98 0.44161 96 99 0.39785 4 Singlet-A 5.4811 226.21 0.0139 0.000 95 97 -0.22840 95 98 0.49188 95 99 0.38429 96 97 -0.13816 96 98 -0.10873 5 Singlet-A 5.5546 223.21 0.0246 0.000 94 98 0.11128 95 98 -0.23499 95 99 0.24049 96 98 -0.33157 96 99 0.48357 6 Singlet-A 5.6006 221.38 0.1211 0.000 94 97 0.22801 95 98 -0.32657 95 99 0.41635 96 97 -0.17928 96 98 0.31209 7 Singlet-A 5.7316 216.32 0.0037 0.000 89 99 0.12799 91 97 0.33645 91 98 0.21950 91 99 0.37890 91 102 0.11207 92 97 -0.16177 92 98 -0.10568 92 99 -0.18178 93 97 0.13960 8 Singlet-A 5.8110 213.36 0.0036 0.000 95 100 -0.20473 95 101 -0.20203 96 100 0.42922 96 101 0.41173 96 105 -0.10970 9 Singlet-A 5.9479 208.45 0.0114 0.000 91 99 -0.11599 93 97 0.62533 94 97 0.26235 10 Singlet-A 6.0014 206.59 0.0345 0.000 93 97 -0.20275 93 98 0.14637 94 97 0.33629 94 98 0.37085 94 99 0.39569 PT79822.800S Wed Dec 1 19:03:35 2021 GINC-CIBELES2-300 PAULAPLA 01-Dec-2021 0 Electronic spectrum oxpoconazole CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7777378 RMSD=3.509e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.577401388 -1.2052482546 0.483324547 0 3.3859226644 1.6576236394 0.4346080762 0 -0.0838550204 -0.3989938895 1.4721585906 0 1.8722168741 -0.0467897417 0.3433957136 0 0.4805422031 -1.8966268663 -0.1639587155 0 -0.2122611078 -3.1947220921 -1.824322899 0 2.1531897532 1.2653805206 1.037971292 0 3.0947895756 -0.5162557312 -0.4127166956 0 4.1257765758 0.4616881231 0.1804088289 0 1.0988808989 2.3299090411 0.7352428523 0 2.3455005125 1.072621911 2.5443727216 0 3.4862205853 -1.9608795041 -0.1010942094 0 2.9863681233 -0.2787331631 -1.9225013172 0 0.8118205798 2.5749240992 -0.7512136896 0 0.7425725143 -0.7119500884 0.6186917511 0 -0.6046745183 3.1396975711 -0.9936028526 0 -1.6679461383 2.1174630504 -0.6611924576 0 0.3061168034 -3.1617506243 0.3751733012 0 0.1368490155 -1.9721121242 -1.4868215294 0 -2.4346656473 2.2060839668 0.5045077939 0 -1.8388660983 0.9946621517 -1.4805350485 0 -0.0987005164 -3.9472006868 -0.6648844301 0 -3.3351813063 1.2010307388 0.8596476685 0 -2.7287537664 -0.0219474011 -1.1460120176 0 -3.4624161457 0.0939923508 0.0300738084 0 4.5612877756 0.0679049771 1.1040631176 0 4.922130166 0.6958134613 -0.5236052492 0 1.4388874069 3.2532166944 1.2129566944 0 0.1878055275 2.0302660295 1.2528809887 0 3.0975513274 0.3099774725 2.7506679589 0 1.4121152271 0.7781832141 3.0204502828 0 2.6772419088 2.0210579339 2.971990046 0 2.8760204188 -2.6791267991 -0.6482827454 0 3.4085604951 -2.1670866096 0.9683948422 0 4.5261319054 -2.1061127313 -0.4063835228 0 2.2284495982 -0.9097714254 -2.3818341753 0 2.7626415831 0.7658239199 -2.1422991777 0 3.9475013809 -0.5286393703 -2.3792082437 0 1.5538069295 3.2594310319 -1.1701714438 0 0.8992126392 1.6394010067 -1.3076241257 0 -0.6911664359 3.4290054237 -2.0454318672 0 -0.7549459127 4.0428744483 -0.394670737 0 0.5082860217 -3.3659398551 1.4132514981 0 0.1242874596 -1.1061484371 -2.1255109135 0 -2.3189954404 3.0636694107 1.1583649062 0 -1.2509963214 0.8996982623 -2.3872666766 0 -0.311366222 -5.0043568795 -0.6514622062 0 -3.9147892894 1.2759308004 1.7711282164 0 -2.8360240985 -0.8931244582 -1.7797163521 Gaussian 16 1-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF42/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF42 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 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 1 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 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 1 14.2400000 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 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1349 A 1199 A 1199 1731 1349 96 96 2553.5970733469 49 49 49 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 -0.0692298599 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.462443 0.000000 4.671167 4.164798 0.000000 6.554325 2.281370 2.285688 0.000000 5.145850 4.629494 2.288740 2.369824 0.000000 5.323316 6.449415 4.324277 4.353565 2.218521 0.000000 7.191140 1.427422 2.821884 1.511017 3.773682 5.803499 0.000000 7.755006 2.351270 3.697335 1.512213 2.966748 4.483681 2.483009 0.000000 8.866552 1.429078 4.486690 2.315955 4.355224 6.017213 2.296178 1.539840 0.000000 6.691859 2.402688 3.064118 2.529879 4.365147 6.228324 1.528539 3.660890 3.600026 0.000000 7.573849 2.424007 3.035962 2.514235 4.430527 6.621017 1.530812 3.439527 3.021746 2.531360 0.000000 8.120008 3.659317 4.202386 2.542896 3.007022 4.262705 3.671947 1.528812 2.521331 4.980935 4.183523 0.000000 7.991060 3.076538 4.578695 2.535630 3.462545 4.329418 3.441347 1.532195 2.503738 4.175072 4.710609 2.529228 0.000000 6.697574 2.978861 3.819661 3.032490 4.522099 5.957275 2.591401 3.857709 4.039306 1.533620 3.933189 5.305524 3.774113 0.000000 5.344510 3.554725 1.228548 1.339523 1.443835 3.611673 2.464847 2.575854 3.607712 3.064873 3.076089 3.099278 3.417595 3.561598 0.000000 6.069796 4.490122 4.344372 4.251618 5.218292 6.400700 3.904635 5.233494 5.561223 2.558665 5.049119 6.599082 5.044215 1.544079 4.387455 0.000000 4.562374 5.191707 3.659657 4.269185 4.579974 5.629494 4.267819 5.448107 6.084168 3.106525 5.241669 6.596364 5.384728 2.523216 3.931194 1.511955 0.000000 5.261972 5.719712 2.998046 3.486640 1.386227 2.259997 4.842569 3.923788 5.268495 5.560256 5.176333 3.432489 4.557943 5.868042 2.500263 6.512399 5.730713 0.000000 5.166596 5.236731 3.358418 3.173021 1.368864 1.315508 4.574010 3.467367 4.961309 4.936645 5.513536 3.624728 3.343218 4.655346 2.527468 5.188807 4.545720 2.216059 0.000000 4.028517 5.846789 3.639930 4.863192 5.077157 6.287387 4.713589 6.231156 6.796128 3.543236 5.319377 7.265482 6.438346 3.500365 4.315415 2.542604 1.398059 6.028455 5.294847 0.000000 4.024416 5.604080 3.706851 4.264209 3.933520 4.507214 4.727861 5.269162 6.214480 3.914449 5.806452 6.244568 5.009966 3.171006 3.739399 2.522203 1.400435 5.031935 3.564441 2.400607 0.000000 5.375449 6.690705 4.142094 4.484902 2.188904 1.386873 5.928046 4.693970 6.164335 6.541916 6.439881 4.137027 4.955492 6.585941 3.580804 7.112538 6.264399 1.364745 2.152217 6.684843 5.302402 0.000000 2.734028 6.749991 3.675102 5.379644 5.020259 6.023203 5.491644 6.775877 7.528206 4.577199 5.926629 7.579725 7.063430 4.656187 4.510613 3.827353 2.435667 5.703300 5.256401 1.395416 2.785319 6.269234 0.000000 2.733576 6.535181 3.740651 4.836102 3.844273 4.106013 5.500943 5.890307 6.998420 4.870435 6.369072 6.593726 5.773343 4.408546 3.954793 3.811947 2.436686 4.624155 3.482955 2.788338 1.391869 4.749345 2.426129 0.000000 1.771060 7.036216 3.706389 5.345680 4.421214 4.981760 5.824349 6.600410 7.598583 5.128549 6.404007 7.247293 6.748207 5.003452 4.321799 4.300107 2.791488 4.992073 4.418650 2.396308 2.393545 5.303658 1.389214 1.391000 0.000000 9.247804 2.087309 4.683038 2.796940 4.703164 6.481277 2.690214 2.189174 1.094474 4.152223 2.827306 2.593095 3.429376 4.877059 3.927639 6.365790 6.791183 5.391515 5.518153 7.339935 6.964266 6.400448 7.981099 7.629916 8.095305 0.000000 9.740074 2.050167 5.499233 3.256551 5.155366 6.571918 3.229545 2.195582 1.088407 4.344215 4.024114 3.049323 2.579501 4.525208 4.555803 6.061274 6.743080 6.082449 5.562781 7.580262 6.834917 6.840050 8.387600 7.709643 8.424332 1.781511 0.000000 7.523696 2.634898 3.965422 3.440051 5.416199 7.316234 2.119514 4.426483 4.009758 1.093760 2.711016 5.753703 4.969956 2.170543 4.069466 3.009641 3.801945 6.567865 6.023966 4.074653 4.806208 7.598452 5.208457 5.801781 5.950016 4.461777 4.657138 0.000000 5.811021 3.322106 2.454218 2.824636 4.184927 6.076984 2.119899 4.208271 4.372442 1.089859 2.690851 5.351825 4.821461 2.168512 2.868747 2.627842 2.667413 5.267011 4.850525 2.732824 3.556886 6.284108 3.640563 4.297975 4.309122 4.795868 5.229770 1.749974 0.000000 8.145039 2.695077 3.501224 2.724644 4.495875 6.645925 2.176682 3.269506 2.772453 3.483783 1.090763 3.666115 4.711417 4.755809 3.337002 5.977738 6.133332 5.048562 5.650664 6.264653 6.537590 6.324997 6.763873 7.017130 7.105030 2.216400 3.768132 3.711924 3.697212 0.000000 6.800391 3.369853 2.453748 2.838819 4.261795 6.472589 2.171814 4.036533 3.940807 2.779954 1.088371 4.642027 5.294159 4.220673 2.904691 5.075117 4.983467 4.872761 5.431936 4.813168 5.556493 6.180090 5.233039 5.928441 5.759473 3.754241 4.988719 3.064888 2.488161 1.769942 0.000000 8.320598 2.659440 3.966081 3.439995 5.477948 7.652333 2.141520 4.250711 3.510386 2.754932 1.091989 5.094519 5.416700 4.201049 4.092712 5.267661 5.664801 6.263162 6.502308 5.679287 6.424461 7.520161 6.425237 7.096239 7.075582 3.294478 4.360617 2.479100 3.025345 1.775793 1.774157 0.000000 7.681559 4.498895 4.296061 2.986678 2.566163 3.344606 4.350296 2.186633 3.480422 5.492068 4.954808 1.089788 2.719871 5.645934 3.166482 6.789197 6.607199 2.807987 2.950606 7.307366 6.034859 3.233767 7.477199 6.222687 6.951700 3.668382 3.948713 6.381400 5.746243 4.531742 5.249344 5.936129 0.000000 8.058288 3.861845 3.946758 2.691957 3.150978 4.686753 3.655493 2.175124 2.836508 5.060825 3.756263 1.091952 3.478707 5.673339 3.057320 6.936674 6.839871 3.311559 4.095143 7.313214 6.597681 4.258789 7.538839 6.836590 7.294055 2.518407 3.565551 5.772271 5.298298 3.067421 4.107474 4.699976 1.777479 0.000000 9.191162 4.021574 5.262619 3.441837 4.058257 5.064385 4.368522 2.139258 2.664247 5.720808 4.854531 1.093485 2.829983 5.985576 4.160504 7.361286 7.501341 4.419698 4.522290 8.238778 7.161132 4.984526 8.622081 7.584468 8.297461 2.647459 2.832198 6.393415 6.219635 4.224371 5.455223 5.644939 1.763442 1.772766 0.000000 7.390267 3.982915 4.523373 2.880715 2.991327 3.389526 4.053643 2.186967 3.470712 4.635475 5.311412 2.808664 1.087951 4.099861 3.354120 5.133418 5.225577 4.045722 2.510858 6.307469 4.580640 4.193986 6.776185 5.185494 6.261852 4.306909 3.645111 5.556654 5.100902 5.346560 5.718415 6.120017 2.560306 3.767962 3.257757 0.000000 8.040849 2.797184 4.745909 2.762585 4.026221 4.963575 3.276448 2.178418 2.710278 3.673515 4.715191 3.482096 1.090626 3.002277 3.726602 4.277101 4.863200 5.272383 3.849770 6.007657 4.654479 5.708120 6.810619 5.636364 6.627360 3.776385 2.699715 4.381460 4.444755 4.925555 5.336484 5.266769 3.756677 4.323840 3.790953 1.774925 0.000000 9.018085 3.607309 5.576887 3.457102 4.335727 4.971873 4.256193 2.143446 2.750304 5.097621 5.419603 2.730182 1.093074 4.702655 4.392332 6.008236 6.441016 5.270633 4.171455 7.518416 6.050629 5.567514 8.155943 6.808076 7.816597 3.586890 2.427437 5.787852 5.820256 5.267003 6.106741 6.062165 2.961211 3.765822 2.591384 1.760797 1.770778 0.000000 7.762675 2.915090 4.800825 3.650119 5.361837 6.723318 3.035027 4.147792 4.033170 2.168311 4.382551 5.668226 3.890609 1.092986 4.430576 2.168999 3.455842 6.721339 5.429280 4.452191 4.090933 7.410913 5.679734 5.395216 6.051701 4.939931 4.282030 2.385905 3.041051 5.143482 4.872164 4.466898 6.106315 6.120512 6.181193 4.393805 2.936731 4.641230 0.000000 6.425950 3.036352 3.584504 2.552615 3.739886 4.987093 2.685920 3.204415 3.743256 2.165635 4.153416 4.594599 2.900609 1.091986 3.043695 2.147365 2.690116 5.121975 3.695448 3.836626 2.818273 5.711310 4.776958 3.993537 4.816797 4.657964 4.205818 3.041213 2.686087 4.803103 4.442634 4.649962 4.795016 5.095727 5.291092 3.069052 2.220853 3.891112 1.752679 0.000000 6.555436 5.090289 5.234104 4.935442 5.768466 6.644698 4.720065 5.706514 6.079661 3.484887 5.986668 7.090971 5.223667 2.159497 5.128418 1.094314 2.142513 7.091683 5.492698 3.322276 2.749973 7.527639 4.515991 4.107285 4.807272 6.986028 6.426149 3.896810 3.688893 6.861872 6.092111 6.205080 7.210141 7.563541 7.781016 5.240449 4.362420 6.106685 2.415521 2.505264 0.000000 6.551705 4.850146 4.864731 4.916511 6.071024 7.397379 4.268980 5.967115 6.080877 2.765435 5.203186 7.356544 5.916755 2.176410 5.087025 1.094088 2.147513 7.322919 6.178038 2.646466 3.412562 8.021532 4.038193 4.580743 4.806711 6.805066 6.591558 2.832125 2.766550 6.218473 5.197828 5.215559 7.644183 7.599760 8.105551 6.113769 5.115338 6.852017 2.558422 3.057190 1.762361 0.000000 5.603353 5.871518 3.026032 3.744550 2.155746 3.321203 4.929064 4.259678 5.408962 5.766385 4.935142 3.624297 5.176773 6.330159 2.780266 7.025308 6.253560 1.077113 3.239004 6.366650 5.735676 2.241639 5.994659 5.311360 5.445254 5.321063 6.303275 6.687254 5.408092 4.690986 4.535830 6.012801 3.213690 3.169659 4.587082 4.836776 5.898774 5.853309 7.187679 5.710466 7.718320 7.730127 0.000000 5.377892 4.983062 3.672413 3.205152 2.144635 2.136848 4.443896 3.479299 4.877222 4.576050 5.611474 4.016394 2.986191 3.988946 2.840478 4.454190 3.968375 3.242219 1.076092 4.943291 2.946756 3.202301 5.118806 3.205426 4.353312 5.612087 5.369587 5.646025 4.610278 5.884117 5.629398 6.502424 3.496927 4.635115 4.830276 2.128794 3.235039 3.874899 4.691959 2.967741 4.608579 5.502844 4.216272 0.000000 4.876447 5.920040 4.133323 5.282555 5.847263 7.245842 4.821699 6.677816 7.018674 3.521266 5.257643 7.780287 6.986435 3.699645 4.890782 2.752388 2.151734 6.801504 6.195747 1.084602 3.387493 7.576691 2.142729 3.872865 3.376305 7.504389 7.801901 3.763056 2.713099 6.281499 4.755207 5.416518 7.951847 7.758982 8.719567 7.000036 6.480549 8.042891 4.523163 4.297267 3.612148 2.411848 7.028397 5.843017 0.000000 4.871967 5.480734 4.236034 4.255211 3.969982 4.261473 4.842981 4.978918 5.974487 4.161429 6.106207 5.987547 4.422665 3.120619 3.950635 2.716179 2.153168 5.152770 3.314244 3.386750 1.084791 5.271320 3.870023 2.138670 3.373881 6.831099 6.451534 5.073079 4.074188 6.756923 6.029124 6.738704 5.732741 6.509770 6.806909 3.921830 4.023335 5.391159 3.862199 2.517178 2.612978 3.754472 5.977849 2.446087 4.288927 0.000000 5.824090 7.696199 5.076504 5.507744 3.243881 2.158750 6.945346 5.639322 7.089280 7.596263 7.362199 4.897686 5.901026 7.662702 4.598786 8.156514 7.249877 2.197832 3.176984 7.604941 6.245706 1.078418 7.066381 5.559923 6.032145 7.249308 7.739365 8.644476 7.304903 7.171984 7.063363 8.450896 3.945395 4.950949 5.644579 5.119617 6.705752 6.415225 8.487527 6.784952 8.556226 9.061738 2.760305 4.190303 8.508766 6.225254 0.000000 2.872933 7.431848 4.191755 6.105526 5.755747 6.828083 6.112119 7.557467 8.236752 5.226932 6.311139 8.291990 7.980342 5.512752 5.193342 4.698321 3.416528 6.281541 6.130236 2.158768 3.868059 6.912148 1.082752 3.406006 2.152415 8.587676 9.148414 5.734376 4.203437 7.146012 5.494039 6.741822 8.222599 8.132048 9.350344 7.730703 7.756494 9.071790 6.518517 5.725857 5.440001 4.725598 6.421731 6.096904 2.473468 4.952736 7.635157 0.000000 2.872485 7.079701 4.288740 5.233681 3.823258 3.490483 6.122970 6.097973 7.358279 5.674191 7.029232 6.627869 5.856459 5.137310 4.311791 4.675527 3.417476 4.434328 3.176157 3.870899 2.155823 4.250079 3.406007 1.082607 2.154555 7.997499 8.018198 6.665066 5.185210 7.561690 6.624316 7.840107 6.090763 6.940456 7.586747 5.100168 5.850524 6.819711 6.073375 4.537461 4.832373 5.532931 5.243498 2.988042 4.955387 2.468936 4.954704 4.298492 0.000000 C19H24ClN3O2 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 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2983046 0.1809278 0.1376863 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= 1199 RedAO= T EigKep= 1.11D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 7.90D-07 NBFU= 1197 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= 1335 1332 1335 1335 1335 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78405170575 -1513.85192863381 -0.067876928065 -1513.85188108384 0.000047549977 -1513.85224621659 -0.000365132748 -1513.85228972913 -0.000043512540 -1513.85229423517 -0.000004506043 -1513.85229479214 -0.000000556970 -1513.85229482876 -0.000000036619 -1513.85229483475 -0.000000005996 -1513.85229483502 -0.000000000262 -1513.85229483499 0.000000000025 -1513.85229483515 -0.000000000158 -1513.85229484 12 1.507791663670e+03 -8.652600943776e+03 3.077419366153e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 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. PT75918.900S Wed Dec 1 20:00:00 2021 GINC-CIBELES2-300 PAULAPLA 01-Dec-2021 0 Single Point oxpoconazole CONF42 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8522948 RMSD=2.856e-09 Dipole=3.3568616,1.3269697,0.0189411 Quadrupole=-0.2089136,-0.1479885,0.3569021,-10.8946714,-0.3022733,-6.3126282 PG=C01 [X(C19H24Cl1N3O2)] 0 -4.577401388 -1.2052482546 0.483324547 0 3.3859226644 1.6576236394 0.4346080762 0 -0.0838550204 -0.3989938895 1.4721585906 0 1.8722168741 -0.0467897417 0.3433957136 0 0.4805422031 -1.8966268663 -0.1639587155 0 -0.2122611078 -3.1947220921 -1.824322899 0 2.1531897532 1.2653805206 1.037971292 0 3.0947895756 -0.5162557312 -0.4127166956 0 4.1257765758 0.4616881231 0.1804088289 0 1.0988808989 2.3299090411 0.7352428523 0 2.3455005125 1.072621911 2.5443727216 0 3.4862205853 -1.9608795041 -0.1010942094 0 2.9863681233 -0.2787331631 -1.9225013172 0 0.8118205798 2.5749240992 -0.7512136896 0 0.7425725143 -0.7119500884 0.6186917511 0 -0.6046745183 3.1396975711 -0.9936028526 0 -1.6679461383 2.1174630504 -0.6611924576 0 0.3061168034 -3.1617506243 0.3751733012 0 0.1368490155 -1.9721121242 -1.4868215294 0 -2.4346656473 2.2060839668 0.5045077939 0 -1.8388660983 0.9946621517 -1.4805350485 0 -0.0987005164 -3.9472006868 -0.6648844301 0 -3.3351813063 1.2010307388 0.8596476685 0 -2.7287537664 -0.0219474011 -1.1460120176 0 -3.4624161457 0.0939923508 0.0300738084 0 4.5612877756 0.0679049771 1.1040631176 0 4.922130166 0.6958134613 -0.5236052492 0 1.4388874069 3.2532166944 1.2129566944 0 0.1878055275 2.0302660295 1.2528809887 0 3.0975513274 0.3099774725 2.7506679589 0 1.4121152271 0.7781832141 3.0204502828 0 2.6772419088 2.0210579339 2.971990046 0 2.8760204188 -2.6791267991 -0.6482827454 0 3.4085604951 -2.1670866096 0.9683948422 0 4.5261319054 -2.1061127313 -0.4063835228 0 2.2284495982 -0.9097714254 -2.3818341753 0 2.7626415831 0.7658239199 -2.1422991777 0 3.9475013809 -0.5286393703 -2.3792082437 0 1.5538069295 3.2594310319 -1.1701714438 0 0.8992126392 1.6394010067 -1.3076241257 0 -0.6911664359 3.4290054237 -2.0454318672 0 -0.7549459127 4.0428744483 -0.394670737 0 0.5082860217 -3.3659398551 1.4132514981 0 0.1242874596 -1.1061484371 -2.1255109135 0 -2.3189954404 3.0636694107 1.1583649062 0 -1.2509963214 0.8996982623 -2.3872666766 0 -0.311366222 -5.0043568795 -0.6514622062 0 -3.9147892894 1.2759308004 1.7711282164 0 -2.8360240985 -0.8931244582 -1.7797163521