Gaussian 16 GINC-CIBELES2-322 PAULAPLA Optimization oxpoconazole CONF255 water EM64L-G16RevC.01 2-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-2927482/Gau-20904.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927482/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF255/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization oxpoconazole CONF255 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 1.7345 1.4086 1.4088 1.2148 1.4985 1.4837 1.3344 1.4309 1.3733 1.3586 1.3026 1.3707 1.5334 1.5195 1.5263 1.5276 1.5205 1.0894 1.0967 1.5236 1.0901 1.094 1.0896 1.0901 1.0872 1.0871 1.0907 1.0907 1.0904 1.0912 1.0875 1.5296 1.0932 1.0923 1.5011 1.0929 1.0929 1.3925 1.3926 1.3593 1.0769 1.0785 1.3871 1.0834 1.3871 1.0834 1.078 1.3856 1.0815 1.3858 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 107.62 110.3502 128.3207 120.1651 125.2668 126.6501 107.052 105.5181 101.4731 110.3072 106.6881 111.2675 113.761 112.6332 99.2124 111.7792 113.0475 109.8488 110.6637 111.6349 103.9028 108.969 111.728 112.4866 111.6345 108.1059 113.8325 109.0951 109.7646 108.3939 109.4257 106.026 109.0854 111.3035 112.7248 107.6114 106.9294 108.9682 112.1237 111.4464 109.2907 108.4002 107.6343 107.7806 111.4267 109.0031 112.5413 107.5765 108.6305 107.468 111.1453 110.4374 110.5026 108.7737 109.1628 106.6974 125.7171 118.0184 116.2528 111.7157 109.3709 109.3261 109.7288 109.8514 106.7179 120.8765 120.906 118.1724 105.1997 122.4925 132.2776 111.6271 122.3625 125.9423 121.3802 119.7267 118.8928 121.3714 119.7346 118.8936 110.5652 121.8434 127.5913 119.0499 120.2736 120.6763 119.0523 120.2801 120.6674 119.4996 119.5267 120.9735 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34.4127 -83.6058 153.7572 -44.1851 -164.2987 76.3125 -11.8727 105.4505 -126.0466 155.6189 -87.0579 41.445 -12.546 103.2532 -129.7723 178.7885 -65.4123 61.5622 -163.2959 17.9785 3.12 -175.6056 64.0913 -117.0808 -102.7667 76.0612 -170.946 10.8267 -1.9456 179.8271 170.376 -6.7875 1.5725 -175.5911 -0.495 176.5455 -0.797 179.0848 -56.6214 -177.8174 66.4081 -168.4373 70.3666 -45.4078 62.4587 -58.7373 -174.5117 48.1879 -70.4036 166.8062 159.2184 40.6269 -82.1634 -72.9794 168.4291 45.6389 32.8363 150.5389 -87.7244 -84.4326 33.2701 155.0067 151.8518 -90.4456 31.2911 66.6107 -55.1107 -174.1299 175.7291 54.0077 -65.0115 -61.1244 177.1542 58.135 46.7637 165.3346 -75.543 -63.5037 55.0672 174.1896 173.8144 -67.6146 51.5077 179.5114 -59.6667 58.1535 -58.9026 61.9194 179.7395 56.297 177.1189 -65.061 179.0763 57.3958 -59.1191 57.28 -64.4005 179.0846 -58.7848 179.5347 63.0198 -90.036 87.4771 31.4377 -151.0492 148.4627 -34.0243 177.7815 -2.4368 0.202 179.9837 -177.7654 2.4918 -0.1867 -179.9295 1.7201 -178.1532 179.6991 -0.1741 -0.1144 179.7148 -179.8979 -0.0688 0.0842 -179.7547 179.8291 -0.0098 179.8355 0.0063 0.0071 -179.8221 -179.8207 0.0085 0.0176 179.8468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2335.5265038401 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= 1.27D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.45D-07 NBFU= 701 Berny optimization. local minimum Step number 14 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00232 0.00380 0.00397 0.00433 0.00471 0.00526 0.00595 0.00793 0.01353 0.01573 0.01612 0.01722 0.02201 0.02221 0.02227 0.02248 0.02267 0.02269 0.02273 0.02277 0.02301 0.02379 0.02496 0.02775 0.03505 0.03728 0.04071 0.04253 0.04348 0.04491 0.04778 0.04869 0.04966 0.05305 0.05451 0.05506 0.05542 0.05568 0.05621 0.05777 0.05805 0.05886 0.06002 0.06367 0.07757 0.08154 0.08282 0.08775 0.09092 0.09269 0.10200 0.11112 0.12063 0.12280 0.12481 0.12799 0.14996 0.15531 0.15932 0.15967 0.15990 0.15992 0.16000 0.16000 0.16000 0.16000 0.16002 0.16007 0.16011 0.16013 0.16040 0.16228 0.17108 0.17987 0.19322 0.20613 0.21927 0.22006 0.22100 0.22644 0.23252 0.23620 0.24279 0.24998 0.25031 0.25096 0.25537 0.26145 0.27026 0.28962 0.29630 0.29663 0.30153 0.30355 0.30579 0.31334 0.31388 0.32764 0.33564 0.34158 0.34415 0.34480 0.34500 0.34538 0.34633 0.34691 0.34731 0.34753 0.34793 0.34832 0.34872 0.34987 0.35087 0.35270 0.35323 0.35484 0.35589 0.35609 0.35809 0.35829 0.36273 0.36385 0.36506 0.40325 0.40911 0.41885 0.43130 0.43201 0.45081 0.47052 0.47447 0.47513 0.48012 0.48954 0.50960 0.54500 0.56943 0.63739 0.76445 0.97117 -4.05565190e-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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1.88423 1.92683 1.95325 1.89727 1.88794 1.91291 1.94602 1.92712 1.90136 1.90090 1.89319 1.89426 1.93235 1.89660 1.94853 1.89106 1.90389 1.89007 1.94466 1.92633 1.91859 1.89961 1.90498 1.86789 2.19306 2.05420 2.03591 1.95299 1.90496 1.90391 1.91408 1.91442 1.87165 2.10932 2.10904 2.06390 1.83952 2.12347 2.31973 1.94528 2.12988 2.20722 2.11830 2.08718 2.07770 2.11842 2.08712 2.07764 1.92800 2.12526 2.22992 2.07246 2.10611 2.10461 2.07235 2.10648 2.10435 2.08116 2.08108 2.12094 0.62843 -1.41379 2.71147 -0.76680 -2.85679 1.33298 -0.26239 1.78121 -2.24691 2.72079 -1.51880 0.73627 -0.16333 1.85562 -2.22098 3.12118 -1.14305 1.06353 -2.94154 0.20709 0.02759 -3.10696 1.15497 -1.99308 -1.79283 1.34230 -3.00918 0.16097 -0.02821 -3.14125 2.99715 -0.10384 0.02217 -3.07882 -0.00636 3.09243 -0.01230 3.12591 -0.95678 -3.07777 1.18290 -2.89461 1.26758 -0.75493 1.12816 -0.99284 -3.01535 0.84435 -1.22734 2.92007 2.77274 0.70105 -1.43473 -1.28190 2.92959 0.79381 0.53694 2.57699 -1.55250 -1.49098 0.54908 2.70276 2.61036 -1.63277 0.52092 1.10401 -1.01170 -3.09033 3.00974 0.89403 -1.18461 -1.10321 3.06427 0.98563 0.85802 2.93292 -1.26682 -1.07785 0.99705 3.08049 3.04777 -1.16052 0.92292 3.12128 -1.04929 1.00714 -1.05016 1.06246 3.11889 0.98746 3.10007 -1.12668 3.13937 1.01757 -1.02230 1.01122 -1.11059 3.13273 -1.02175 3.13963 1.09976 -1.55725 1.53728 0.55929 -2.62937 2.61049 -0.57817 3.09789 -0.04602 0.00217 3.14146 -3.09803 0.04652 -0.00231 -3.14095 0.02533 -3.11262 3.13374 -0.00422 -0.00169 3.13801 -3.14099 -0.00129 0.00196 -3.13725 3.14061 0.00140 3.13970 0.00132 -0.00000 -3.13838 -3.13983 -0.00145 -0.00061 3.13777 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001068 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.962533e-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 1.7713 1.4294 1.429 1.2293 1.5178 1.5054 1.337 1.4472 1.3849 1.368 1.3162 1.3859 1.5394 1.5218 1.5356 1.5344 1.5273 1.0885 1.0945 1.5303 1.0901 1.0932 1.0909 1.0906 1.0885 1.0891 1.0925 1.0928 1.0924 1.0935 1.0894 1.5393 1.0943 1.0937 1.509 1.0946 1.0946 1.3996 1.3997 1.3654 1.0772 1.0775 1.3942 1.0849 1.3941 1.085 1.0784 1.3906 1.0828 1.3907 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.4591 110.1919 128.8311 120.3661 124.6306 127.4829 107.1549 105.5 101.0508 110.5852 106.3961 110.4802 114.0394 113.4702 99.7847 110.5655 112.4046 109.8809 111.1902 112.342 104.2205 108.1776 110.8294 112.3521 111.7073 109.412 113.6704 108.2564 109.0052 109.2082 109.6157 106.8545 107.9591 110.3974 111.9105 108.7069 108.1727 109.6025 111.5001 110.4149 108.9376 108.9137 108.4735 108.5331 110.715 108.6667 111.6409 108.3509 109.085 108.2938 111.4199 110.3721 109.9263 108.8397 109.1472 107.0224 125.6526 117.6972 116.6491 111.8979 109.1464 109.0852 109.6681 109.6882 107.2385 120.8556 120.8391 118.2522 105.3965 121.6662 132.9111 111.4556 122.032 126.4661 121.3696 119.5873 119.043 121.3764 119.5836 119.0398 110.467 121.769 127.7636 118.7448 120.6708 120.5842 118.7388 120.692 120.5691 119.243 119.2388 121.518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36.0067 -81.0041 155.3553 -43.9363 -163.681 76.372 -15.0319 102.0559 -128.7376 155.8834 -87.0287 42.1777 -9.3609 106.3149 -127.2554 178.8349 -65.4893 60.9403 -168.5139 11.8782 1.5964 -178.0116 66.1516 -114.2082 -102.7661 76.874 -172.4312 9.2036 -1.6168 -179.9821 171.7459 -5.9286 1.2738 -176.4008 -0.3695 177.1791 -0.7002 179.104 -54.8062 -176.3308 67.7864 -165.8354 72.64 -43.2428 64.6528 -56.8719 -172.7547 48.3889 -70.3118 167.3196 158.878 40.1772 -82.1914 -73.4356 167.8637 45.4951 30.7672 147.6505 -88.9495 -85.4272 31.4561 154.8562 149.5621 -93.5546 29.8455 63.2571 -57.9641 -177.0595 172.4465 51.2253 -67.8701 -63.2075 175.5713 56.4759 49.171 168.0553 -72.5725 -61.7437 57.1406 176.5127 174.6379 -66.4778 52.8944 178.8489 -60.1067 57.7189 -60.1581 60.8863 178.7118 56.5931 177.6375 -64.5369 179.8728 58.3029 -58.5739 57.9373 -63.6326 179.4906 -58.5435 179.8866 63.0098 -89.2541 88.05 32.0149 -150.681 149.5405 -33.1554 177.4969 -2.6357 0.1246 179.992 -177.5052 2.6648 -0.1324 -179.9624 1.4489 -178.3406 179.5491 -0.2404 -0.097 179.7944 -179.9651 -0.0737 0.1124 -179.7508 179.9433 0.0801 179.8913 0.0755 -0.0003 -179.816 -179.8988 -0.0831 -0.0354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0597765124 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 9.030152 0.000000 12.664484 4.426980 0.000000 10.539337 2.251489 2.269159 0.000000 11.155625 4.213733 2.270748 2.348920 0.000000 10.985993 5.868302 4.262496 4.324732 2.201553 0.000000 9.135278 1.408579 3.662419 1.498477 2.923822 4.461839 0.000000 11.065721 2.312480 2.805533 1.483701 3.732970 5.747995 2.448087 0.000000 9.843430 1.408788 4.222371 2.292606 4.603747 6.397671 2.273794 1.526298 0.000000 8.204529 2.415522 4.508395 2.502755 3.375020 4.250733 1.533431 3.412421 3.007422 0.000000 9.148862 2.349935 4.168061 2.527674 2.991101 4.305156 1.519493 3.611843 3.547689 2.540395 0.000000 12.063825 3.038803 3.045799 2.493353 4.396580 6.572589 3.393095 1.527600 2.499293 4.673884 4.093843 0.000000 11.826522 3.618253 3.045735 2.505961 4.342324 6.178893 3.634166 1.520537 2.505904 4.153079 4.935884 2.521579 0.000000 6.706107 2.936010 5.969688 3.867248 4.696656 5.251599 2.561390 4.603145 3.775238 1.523576 3.094405 5.753066 5.429257 0.000000 11.476651 3.525052 1.214784 1.334430 1.430908 3.574403 2.550667 2.443735 3.581879 3.360227 3.078965 3.063566 3.051427 4.799357 0.000000 6.020080 4.347190 6.958476 5.012012 5.565737 5.642232 3.907359 5.739079 4.939926 2.518388 4.493567 7.036880 6.279321 1.529591 5.817435 0.000000 4.519605 5.291061 8.352779 6.322563 6.903705 6.874803 5.069077 6.979048 5.993804 3.855889 5.433002 8.186254 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2.568794 3.297560 2.176462 4.357913 4.441658 2.733470 1.088453 4.965176 5.494384 3.348830 3.206254 4.533828 5.531111 2.744343 2.952736 5.761333 6.578506 3.148703 6.940128 7.638822 7.777859 5.274524 4.861001 2.494731 3.723541 1.765053 1.780640 0.000000 12.965286 3.949034 2.465124 2.791241 4.184199 6.396836 3.998451 2.182941 3.470453 5.234392 4.589010 1.089079 2.837723 6.461581 2.858145 7.697236 8.933490 4.747687 5.380593 9.797400 9.420999 6.066742 10.982432 10.644586 11.351456 3.664734 4.314622 5.621816 5.172179 5.384314 4.032936 5.210095 0.000000 11.755214 2.779862 3.606963 2.734630 4.505270 6.647785 3.278134 2.171899 2.687736 4.706741 3.683995 1.092467 3.486862 5.615282 3.383192 7.017106 8.056764 4.993030 5.685420 8.869532 8.458872 6.279294 9.934978 9.566433 10.235636 2.662809 3.756533 5.309509 4.854720 4.203523 3.088630 4.569663 1.775076 0.000000 12.499157 3.657845 3.952811 3.436701 5.449948 7.638332 4.287203 2.153336 2.800595 5.426602 5.125850 1.092814 2.747761 6.408272 4.074644 7.631750 8.724776 6.179272 6.513647 9.728919 8.952303 7.455613 10.807986 10.107340 10.961836 2.498724 3.632477 6.102157 5.208962 5.661166 4.718045 5.970428 1.770474 1.773886 0.000000 11.167002 3.809110 3.437399 2.703552 4.351808 5.971276 3.611750 2.169407 2.793541 3.631961 5.042416 3.490041 1.092363 4.876328 3.251796 5.470921 6.833440 5.663108 4.655477 7.965806 7.200722 6.484609 9.217381 8.557952 9.458841 3.537272 2.464360 4.050835 2.806967 5.730023 5.332121 5.438720 3.806150 4.319048 3.772463 0.000000 11.995087 4.067689 4.013757 3.440815 5.453040 7.364900 4.392335 2.144184 2.725842 4.835354 5.742074 2.822801 1.093472 5.920067 4.100751 6.714801 7.934477 6.602259 6.069873 9.120018 8.097026 7.640203 10.276316 9.370776 10.368705 2.917083 2.726008 5.459356 4.130850 6.344373 5.782129 6.378615 3.260697 3.781427 2.585868 1.772303 0.000000 12.688810 4.463371 2.512182 2.895243 4.296085 6.203324 4.266854 2.178680 3.484337 4.793224 5.434437 2.759958 1.089353 6.167851 2.956935 6.979058 8.361467 5.390851 4.962011 9.405135 8.797592 6.416712 10.675092 10.138360 10.985833 4.001153 3.666498 5.094169 4.234626 6.276764 5.377086 5.847961 2.619111 3.788538 3.018073 1.777109 1.769228 0.000000 6.574165 3.288620 6.323344 4.273504 4.846040 5.233470 2.827629 5.145204 4.382392 2.169092 2.821131 6.163000 6.097497 1.094273 5.107826 2.157453 2.742701 5.486733 4.712670 3.123840 3.725008 5.664101 4.272882 4.734655 4.940357 5.126618 4.290589 2.497329 3.068217 2.347240 3.871751 2.904567 6.808956 5.838349 6.884367 5.726375 6.724182 6.848217 0.000000 6.586467 2.602980 6.352142 4.108128 5.452793 6.310082 2.802187 4.473303 3.329257 2.163031 3.492498 5.580041 5.293346 1.093718 5.249417 2.161002 2.751986 6.347825 5.478282 3.748722 3.117391 6.784308 4.756950 4.272055 4.952384 3.927528 3.005964 3.057554 2.521949 3.098318 4.395234 3.985337 6.410798 5.382557 6.069102 4.923056 5.682761 6.224336 1.759086 0.000000 6.535159 4.941635 6.906655 5.196111 5.387758 5.154659 4.203841 6.083710 5.525734 2.754634 4.673674 7.432851 6.492691 2.161611 5.791365 1.094555 2.141698 6.278230 4.655575 2.672235 3.376382 6.118130 4.047384 4.547872 4.792450 6.433714 4.999525 2.534485 3.054134 4.618715 5.752013 4.402758 7.961470 7.435782 8.121708 5.740533 7.163995 7.175270 2.502069 3.060624 0.000000 6.535765 4.517593 6.942631 5.068749 5.948733 6.253959 4.192424 5.533782 4.738098 2.755873 5.111863 6.963435 5.751677 2.160880 5.925761 1.094631 2.142010 7.052011 5.438924 3.373065 2.677314 7.176454 4.545632 4.050962 4.793022 5.528509 3.955845 3.095626 2.511866 5.044555 6.121861 5.185483 7.631192 7.088955 7.448793 4.947422 6.203224 6.591018 3.057813 2.501330 1.762498 0.000000 12.500690 5.165064 3.130371 3.675435 2.155151 3.321345 4.147506 4.855106 5.782607 5.105831 3.487128 4.814795 5.753141 6.225764 2.791391 7.347777 8.536330 1.077194 3.238329 8.827181 9.560939 2.242240 10.047119 10.703912 10.905335 6.496950 6.450284 4.730705 5.707280 4.439958 2.970302 3.143454 4.380525 4.592066 5.885171 6.039792 6.714047 5.527101 5.999517 6.774898 7.094990 7.770104 0.000000 10.573628 4.899982 3.593897 3.277043 2.143858 2.139916 3.563759 4.524670 5.128019 3.066527 4.068025 5.654335 4.649568 4.333535 2.831919 4.659672 6.101953 3.242152 1.077547 6.625639 7.169693 3.203299 8.016156 8.475803 8.826596 6.203956 5.025260 2.197600 3.178773 4.908552 4.641580 3.530825 5.613509 5.957007 6.556541 4.102440 5.694588 4.702972 4.641339 5.191781 4.125627 4.746516 4.216106 0.000000 4.876814 6.250824 8.794272 6.979368 6.992376 6.458516 5.687077 7.930280 7.180748 4.588087 5.592620 9.086971 8.621258 3.438424 7.594046 2.732408 2.152967 7.526619 6.340822 1.084907 3.388957 7.190492 2.142320 3.873233 3.377196 7.936937 6.820372 4.428692 5.201350 5.124813 6.643241 5.260888 9.675248 8.832082 9.802593 7.999320 9.259118 9.340574 3.013065 4.084180 2.472860 3.698369 8.244405 6.109642 0.000000 4.876732 5.385868 8.850294 6.730489 8.012059 8.495251 5.645481 6.861266 5.623017 4.576801 6.434831 8.108356 7.215905 3.419504 7.828729 2.732113 2.153039 9.028409 7.705737 3.388960 1.084951 9.261447 3.873136 2.142243 3.377155 6.025585 4.856108 5.217944 4.431195 5.995431 7.378353 6.759146 8.983072 8.080974 8.377732 6.577823 7.367504 8.215739 4.053699 2.990189 3.704012 2.481892 9.595133 7.122448 4.290372 0.000000 12.332812 6.863451 5.121907 5.476770 3.242606 2.158138 5.558521 6.913851 7.643064 5.873944 4.765319 7.278191 7.624253 6.754946 4.605203 7.463517 8.543219 2.197951 3.176414 8.488880 9.806370 1.078429 9.681123 10.866071 10.790250 8.533217 8.042883 5.062509 6.583116 5.511779 4.768089 3.838812 6.934691 7.102444 8.366855 7.560526 8.685662 7.442559 6.349235 7.612099 6.846744 8.040069 2.760028 4.192005 7.644737 10.074026 0.000000 2.873073 7.999688 11.097590 9.139322 9.351197 8.860894 7.735870 9.936941 8.955878 6.759793 7.558697 11.014926 10.690961 5.375928 9.882302 4.686957 3.417243 9.811232 8.784193 2.157892 3.871003 9.492999 1.082797 3.406707 2.153719 9.527237 8.580967 6.788647 7.321927 6.848897 8.541517 7.369388 11.715152 10.653658 11.631955 10.102046 11.197716 11.506609 4.917340 5.644247 4.746263 5.487141 10.436197 8.572660 2.473313 4.955919 9.850943 0.000000 2.872769 7.342712 11.142437 8.950658 10.138088 10.442096 7.705624 9.105240 7.760737 6.752414 8.203009 10.221315 9.591747 5.364120 10.064434 4.686982 3.417453 11.008101 9.817187 3.871144 2.158038 11.147269 3.406596 1.082800 2.153621 8.002136 7.117345 7.329267 6.795663 7.524197 9.126450 8.506354 11.149551 10.038906 10.457269 9.016310 9.689241 10.612321 5.617129 4.909816 5.490755 4.751558 11.535415 9.323232 4.956015 2.473541 11.839612 4.298874 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3820691 0.0804023 0.0709890 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= 713 713 713 713 713 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 2316.0684706444 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 -0.0592286693 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 2321.9384376106 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 -0.0597943887 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 2318.5262912340 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 -0.0595723100 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 2318.2235999043 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 -0.0594962783 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 2318.9207403299 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 -0.0595370118 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 2319.0215232177 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 -0.0595674905 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 2319.2022488857 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 -0.0596109663 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 2319.1403477318 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 -0.0595996502 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 2319.1850626744 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 -0.0596015464 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 2319.2485089993 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 -0.0596045243 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 2319.2702797247 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 -0.0596051631 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 2319.2807340457 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 -0.0596055011 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 2319.2730567289 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 -0.0596042962 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= 1.35D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.76D-07 NBFU= 701 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= 712 711 712 712 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.03980448910 -1513.31132082607 -0.271516336967 -1513.68966567641 -0.378344850346 -1513.35955927715 0.330106399257 -1513.73797373201 -0.378414454853 -1513.76701406521 -0.029040333206 -1513.76735541999 -0.000341354777 -1513.76736291722 -0.000007497232 -1513.76736527060 -0.000002353375 -1513.76736538005 -0.000000109457 -1513.76736539252 -0.000000012463 -1513.76736539371 -0.000000001191 -1513.76736539388 -0.000000000170 -1513.76736539390 -0.000000000020 -1513.76736539384 0.000000000064 -1513.76736539375 0.000000000086 -1513.76736539 16 1.508746351349e+03 -8.215258706021e+03 2.857266699411e+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. -1.00885243e-02 -2.05324710e+00 1.14646716e-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 -0.012134422 0.008014342 0.005890855 -0.003862903 0.009870495 0.011939251 0.019590692 -0.006086081 -0.005532540 0.002250535 -0.004467472 -0.001697376 0.000757601 0.001707195 0.000040751 -0.011982244 -0.008560932 -0.005371785 -0.010611400 -0.008630354 0.001333361 0.004916404 0.005512960 -0.002747108 0.006217452 0.010839380 -0.007748098 -0.002102634 -0.001751052 -0.004749437 -0.001524432 -0.002561410 0.005870484 0.004262795 -0.000313010 0.004083228 0.001588737 -0.000224413 -0.005390832 0.000494001 0.000683287 0.002766807 -0.009859209 0.006065938 0.003180610 -0.000576399 -0.001031948 -0.003128793 0.001318325 -0.001383251 -0.001962734 0.004571304 -0.003747048 0.009308230 -0.001076594 0.010435170 -0.013307364 -0.000172678 -0.004870321 0.000757379 0.003274190 0.002778875 -0.002377981 -0.001292693 -0.010177166 0.009326642 -0.003381055 -0.003203675 0.002464592 0.000474651 0.005171335 -0.000928201 0.006277913 -0.004058742 -0.002954710 -0.000000990 -0.000681043 0.001122996 -0.000921708 -0.001395637 0.000532558 0.000921246 -0.000635266 0.001003214 0.001420097 0.000600037 0.000863209 -0.000231145 0.002344879 -0.000825133 0.001928691 0.000157518 -0.001229564 0.000018891 -0.000886108 -0.001927235 -0.000191164 -0.002013114 -0.000761717 -0.001920775 -0.000091879 0.000774982 0.000349143 0.001621610 -0.001100627 -0.001837207 -0.000452556 -0.000114803 0.000752865 0.001746660 0.000740579 0.000603823 -0.002070507 0.000838124 -0.000314072 -0.000481091 0.000494251 0.000900061 0.001003402 0.000056911 -0.000349366 -0.001349786 0.000222668 0.000658528 0.001028767 -0.000874334 0.000517498 0.000916735 -0.000277010 0.000634468 0.000880401 0.000823174 0.000328301 -0.001192402 -0.000033140 0.001016313 0.000281206 -0.000605861 -0.000069502 -0.000398362 0.000437335 -0.001070907 -0.000051287 0.000649368 -0.000561024 0.001105720 0.000124822 0.019590692 0.004399988 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77113360226 -1513.77113620454 -0.000002602280 -1513.77113621880 -0.000000014265 -1513.77113622712 -0.000000008324 -1513.77113622854 -0.000000001412 -1513.77113622876 -0.000000000224 -1513.77113622866 0.000000000096 -1513.77113622882 -0.000000000160 -1513.77113622885 -0.000000000022 -1513.77113623 9 1.508081215122e+03 -8.182188791509e+03 2.841111120221e+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) PT174545.700S Thu Dec 2 15:21:10 2021 8.54087302e-02 -2.08709286e+00 1.24139429e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7711362 2.087E-9 8.694E-6 -8.4881041,-6.5911265,15.0792306,23.0159672,5.6621287,-16.5394205 C01 [X(C19H24Cl1N3O2)] 0.9795136 1.8486611 -0.0408329 -0.000025107 0.000012032 0.000010912 0.000001063 -0.000015731 0.000006849 0.000011699 -0.000004757 -0.000014477 0.000003307 -0.000015924 -0.000003250 -0.000020251 0.000014959 -0.000021755 0.000007439 0.000001544 -0.000023177 -0.000004598 0.000014055 0.000001280 -0.000005629 0.000015849 0.000002973 0.000011518 -0.000010960 0.000003065 0.000012416 -0.000004697 0.000010410 0.000000669 -0.000000100 -0.000012626 -0.000012328 -0.000000028 -0.000001330 -0.000000374 0.000002108 0.000016906 -0.000010733 -0.000002718 -0.000008415 0.000000184 0.000008302 0.000030424 0.000006039 0.000002634 0.000006022 -0.000004395 0.000000024 0.000001160 0.000011639 -0.000009128 -0.000003097 0.000000804 -0.000002526 0.000003261 0.000008701 -0.000003908 -0.000004756 0.000002732 -0.000002132 -0.000003471 0.000000203 -0.000000517 0.000006564 -0.000015655 0.000008437 0.000004414 -0.000014156 0.000008874 0.000007568 0.000037515 -0.000030587 -0.000018911 -0.000003584 0.000006518 0.000001886 0.000001684 0.000007399 0.000002432 -0.000001781 0.000005512 -0.000005965 -0.000003638 -0.000000542 -0.000001769 -0.000000639 -0.000003196 0.000002571 -0.000003291 -0.000005334 0.000003164 -0.000002848 -0.000003071 0.000001121 0.000002954 0.000000931 0.000002735 0.000001283 -0.000001914 0.000005909 0.000002625 0.000001871 0.000008397 0.000002161 0.000005764 0.000000212 0.000002831 0.000005033 0.000002162 0.000002836 0.000005429 0.000002420 -0.000001617 -0.000000277 -0.000000954 -0.000000089 0.000000216 0.000003063 0.000001090 -0.000000069 -0.000006507 0.000000799 0.000002337 -0.000000059 -0.000003182 -0.000000888 -0.000002023 -0.000000412 -0.000000259 -0.000003046 -0.000000259 -0.000001710 -0.000004228 -0.000000044 0.000000421 0.000003327 -0.000000608 -0.000001931 -0.000009497 0.000000372 -0.000004881 -0.000004661 0.000000655 -0.000002465 0.000002768 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-CIBELES2-322 PAULAPLA Optimization oxpoconazole CONF255 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 CONF255 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/CONF255/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 1.7713 1.4294 1.429 1.2293 1.5178 1.5054 1.337 1.4472 1.3849 1.368 1.3162 1.3859 1.5394 1.5218 1.5356 1.5344 1.5273 1.0885 1.0945 1.5303 1.0901 1.0932 1.0909 1.0906 1.0885 1.0891 1.0925 1.0928 1.0924 1.0935 1.0894 1.5393 1.0943 1.0937 1.509 1.0946 1.0946 1.3996 1.3997 1.3654 1.0772 1.0775 1.3942 1.0849 1.3941 1.085 1.0784 1.3906 1.0828 1.3907 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 107.4591 110.1919 128.8311 120.3661 124.6306 127.4829 107.1549 105.5 101.0508 110.5852 106.3961 110.4802 114.0394 113.4702 99.7847 110.5655 112.4046 109.8809 111.1902 112.342 104.2205 108.1776 110.8294 112.3521 111.7073 109.412 113.6704 108.2564 109.0052 109.2082 109.6157 106.8545 107.9591 110.3974 111.9105 108.7069 108.1727 109.6025 111.5001 110.4149 108.9376 108.9137 108.4735 108.5331 110.715 108.6667 111.6409 108.3509 109.085 108.2938 111.4199 110.3721 109.9263 108.8397 109.1472 107.0224 125.6526 117.6972 116.6491 111.8979 109.1464 109.0852 109.6681 109.6882 107.2385 120.8556 120.8391 118.2522 105.3965 121.6662 132.9111 111.4556 122.032 126.4661 121.3696 119.5873 119.043 121.3764 119.5836 119.0398 110.467 121.769 127.7636 118.7448 120.6708 120.5842 118.7388 120.692 120.5691 119.243 119.2388 121.518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 36.0067 -81.0041 155.3553 -43.9363 -163.681 76.372 -15.0319 102.0559 -128.7376 155.8834 -87.0287 42.1777 -9.3609 106.3149 -127.2554 178.8349 -65.4893 60.9403 -168.5139 11.8782 1.5964 -178.0116 66.1516 -114.2082 -102.7661 76.874 -172.4312 9.2036 -1.6168 -179.9821 171.7459 -5.9286 1.2738 -176.4008 -0.3695 177.1791 -0.7002 179.104 -54.8062 -176.3308 67.7864 -165.8354 72.64 -43.2428 64.6528 -56.8719 -172.7547 48.3889 -70.3118 167.3196 158.878 40.1772 -82.1914 -73.4356 167.8637 45.4951 30.7672 147.6505 -88.9495 -85.4272 31.4561 154.8562 149.5621 -93.5546 29.8455 63.2571 -57.9641 -177.0595 172.4465 51.2253 -67.8701 -63.2075 175.5713 56.4759 49.171 168.0553 -72.5725 -61.7437 57.1406 176.5127 174.6379 -66.4778 52.8944 178.8489 -60.1067 57.7189 -60.1581 60.8863 178.7118 56.5931 177.6375 -64.5369 179.8728 58.3029 -58.5739 57.9373 -63.6326 179.4906 -58.5435 179.8866 63.0098 -89.2541 88.05 32.0149 -150.681 149.5405 -33.1554 177.4969 -2.6357 0.1246 179.992 -177.5052 2.6648 -0.1324 -179.9624 1.4489 -178.3406 179.5491 -0.2404 -0.097 179.7944 -179.9651 -0.0737 0.1124 -179.7508 179.9433 0.0801 179.8913 0.0755 -0.0003 -179.816 -179.8988 -0.0831 -0.0354 179.7803 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00081 0.00160 0.00192 0.00220 0.00252 0.00310 0.00359 0.00442 0.00557 0.00706 0.01176 0.01285 0.01437 0.01579 0.01722 0.01731 0.02007 0.02015 0.02234 0.02447 0.02561 0.02629 0.02876 0.02894 0.02918 0.03673 0.03752 0.03851 0.03894 0.03977 0.04326 0.04332 0.04348 0.04423 0.04472 0.04474 0.04571 0.04602 0.04616 0.04659 0.04923 0.05368 0.05647 0.06087 0.06382 0.06593 0.06952 0.07414 0.07767 0.07900 0.09013 0.09404 0.09979 0.10031 0.10264 0.10677 0.11165 0.11451 0.11781 0.11823 0.12057 0.12133 0.12322 0.12356 0.12469 0.12538 0.12801 0.13626 0.14171 0.14604 0.14754 0.14853 0.14970 0.15108 0.15487 0.17209 0.17372 0.17867 0.18510 0.18597 0.18919 0.19359 0.20007 0.20189 0.20850 0.22017 0.22728 0.23416 0.23985 0.24312 0.24782 0.24786 0.26427 0.27040 0.27499 0.27709 0.28222 0.29266 0.29418 0.30487 0.31322 0.32181 0.32613 0.32650 0.32830 0.33180 0.33401 0.33444 0.33504 0.33544 0.33759 0.33804 0.33849 0.34066 0.34199 0.34441 0.34672 0.34726 0.34790 0.34837 0.35097 0.35387 0.35634 0.35658 0.35992 0.36149 0.37167 0.37481 0.37551 0.40266 0.40967 0.41632 0.42890 0.46052 0.46082 0.46158 0.50073 0.51073 0.56871 0.74684 0.77608 Angle between quadratic step and forces= 79.42 degrees. 1 2 0.00110052 0.00000093 0.00000057 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 3.34722 2.70110 2.70033 2.32302 2.86819 2.84478 2.52666 2.73485 2.61712 2.58510 2.48719 2.61899 2.90908 2.87587 2.90192 2.89952 2.88625 2.05689 2.06824 2.89176 2.06006 2.06592 2.06148 2.06096 2.05688 2.05806 2.06446 2.06512 2.06427 2.06636 2.05858 2.90879 2.06788 2.06683 2.85156 2.06841 2.06855 2.64482 2.64498 2.58030 2.03560 2.03627 2.63471 2.05018 2.63454 2.05026 2.03794 2.62787 2.04619 2.62799 2.04620 1.87552 1.92321 2.24853 2.10079 2.17521 2.22500 1.87021 1.84132 1.76367 1.93008 1.85696 1.92824 1.99036 1.98043 1.74157 1.92973 1.96183 1.91778 1.94063 1.96074 1.81899 1.88806 1.93434 1.96091 1.94966 1.90960 1.98392 1.88943 1.90250 1.90604 1.91315 1.86496 1.88424 1.92680 1.95321 1.89729 1.88797 1.91293 1.94604 1.92710 1.90132 1.90090 1.89322 1.89426 1.93234 1.89659 1.94850 1.89108 1.90389 1.89008 1.94464 1.92636 1.91858 1.89961 1.90498 1.86789 2.19305 2.05420 2.03591 1.95299 1.90496 1.90390 1.91407 1.91442 1.87166 2.10933 2.10904 2.06389 1.83952 2.12348 2.31974 1.94527 2.12986 2.20725 2.11830 2.08719 2.07769 2.11842 2.08713 2.07764 1.92801 2.12527 2.22990 2.07249 2.10610 2.10459 2.07238 2.10647 2.10433 2.08118 2.08111 2.12089 0.62844 -1.41379 2.71146 -0.76683 -2.85677 1.33294 -0.26236 1.78121 -2.24689 2.72068 -1.51894 0.73614 -0.16338 1.85554 -2.22103 3.12126 -1.14300 1.06361 -2.94112 0.20731 0.02786 -3.10689 1.15456 -1.99331 -1.79361 1.34170 -3.00949 0.16063 -0.02822 -3.14128 2.99753 -0.10347 0.02223 -3.07877 -0.00645 3.09236 -0.01222 3.12595 -0.95655 -3.07755 1.18310 -2.89437 1.26781 -0.75473 1.12840 -0.99260 -3.01514 0.84455 -1.22717 2.92028 2.77294 0.70122 -1.43451 -1.28169 2.92977 0.79404 0.53699 2.57699 -1.55246 -1.49099 0.54901 2.70275 2.61035 -1.63284 0.52090 1.10404 -1.01166 -3.09027 3.00976 0.89405 -1.18456 -1.10318 3.06430 0.98569 0.85820 2.93312 -1.26663 -1.07763 0.99729 3.08073 3.04801 -1.16026 0.92318 3.12150 -1.04906 1.00738 -1.04996 1.06267 3.11911 0.98774 3.10036 -1.12638 3.13937 1.01758 -1.02231 1.01120 -1.11060 3.13270 -1.02178 3.13961 1.09973 -1.55778 1.53676 0.55877 -2.62988 2.60997 -0.57867 3.09790 -0.04600 0.00217 3.14145 -3.09805 0.04651 -0.00231 -3.14094 0.02529 -3.11263 3.13372 -0.00420 -0.00169 3.13800 -3.14098 -0.00129 0.00196 -3.13724 3.14060 0.00140 3.13970 0.00132 -0.00000 -3.13838 -3.13983 -0.00145 -0.00062 3.13776 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00018 -0.00004 0.00002 0.00002 0.00001 0.00004 -0.00004 0.00003 0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00004 -0.00000 -0.00000 -0.00001 -0.00000 -0.00004 -0.00001 0.00000 -0.00002 -0.00002 0.00006 -0.00007 -0.00000 -0.00001 0.00000 -0.00001 0.00007 -0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00005 0.00001 -0.00008 0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00006 -0.00001 0.00005 0.00004 -0.00005 -0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00001 -0.00003 -0.00002 0.00003 0.00003 0.00001 -0.00003 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 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2.06447 2.06513 2.06427 2.06637 2.05858 2.90876 2.06788 2.06684 2.85156 2.06843 2.06854 2.64483 2.64496 2.58030 2.03560 2.03627 2.63471 2.05018 2.63458 2.05026 2.03794 2.62786 2.04619 2.62795 2.04619 1.87552 1.92319 2.24850 2.10085 2.17514 2.22500 1.87020 1.84132 1.76366 1.93014 1.85696 1.92821 1.99039 1.98040 1.74159 1.92971 1.96183 1.91782 1.94064 1.96071 1.81899 1.88807 1.93435 1.96096 1.94967 1.90952 1.98394 1.88946 1.90254 1.90602 1.91313 1.86490 1.88423 1.92685 1.95324 1.89725 1.88796 1.91290 1.94604 1.92715 1.90135 1.90089 1.89319 1.89424 1.93237 1.89662 1.94851 1.89105 1.90388 1.89006 1.94467 1.92635 1.91857 1.89961 1.90498 1.86787 2.19308 2.05420 2.03589 1.95298 1.90495 1.90394 1.91407 1.91442 1.87164 2.10925 2.10910 2.06391 1.83952 2.12348 2.31973 1.94528 2.12988 2.20721 2.11830 2.08719 2.07769 2.11841 2.08713 2.07764 1.92800 2.12526 2.22992 2.07244 2.10611 2.10463 2.07234 2.10647 2.10438 2.08114 2.08108 2.12096 0.62852 -1.41369 2.71156 -0.76684 -2.85685 1.33295 -0.26249 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3.14062 0.00140 3.13971 0.00132 0.00000 -3.13838 -3.13983 -0.00145 -0.00061 3.13778 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.006221 0.001101 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.320749e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2319.2730567289 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 -0.0596042962 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.047594 0.000000 12.754360 4.476261 0.000000 10.599851 2.275609 2.283611 0.000000 11.337748 4.245646 2.293338 2.370222 0.000000 11.219452 5.899169 4.311044 4.370054 2.218290 0.000000 9.192982 1.429359 3.707016 1.517779 2.951072 4.475889 0.000000 11.052113 2.340548 2.830697 1.505395 3.776941 5.826375 2.479349 0.000000 9.797159 1.428951 4.259055 2.325966 4.660555 6.486593 2.304465 1.535631 0.000000 8.267312 2.441348 4.514511 2.511664 3.446180 4.353106 1.539417 3.400421 3.012879 0.000000 9.265585 2.363711 4.252018 2.549814 2.983800 4.215321 1.521847 3.667002 3.583380 2.559674 0.000000 12.102020 3.079381 3.064946 2.498650 4.402342 6.599341 3.440738 1.534360 2.512958 4.687481 4.181736 0.000000 11.732228 3.646303 3.041344 2.520254 4.387853 6.283345 3.643891 1.527340 2.527155 4.093359 4.969464 2.543367 0.000000 6.760865 2.940947 5.995328 3.880522 4.786906 5.367753 2.569629 4.579354 3.744470 1.530254 3.139227 5.770416 5.348796 0.000000 11.576122 3.554945 1.229288 1.337050 1.447222 3.613457 2.576094 2.467578 3.616138 3.374680 3.118990 3.069123 3.062500 4.830739 0.000000 6.071113 4.364561 6.973363 5.032873 5.688649 5.838580 3.927777 5.706544 4.909633 2.536029 4.548415 7.042670 6.171219 1.539264 5.854566 0.000000 4.562924 5.299138 8.385976 6.349202 7.040708 7.077954 5.094689 6.943639 5.946117 3.880601 5.505635 8.196058 7.491592 2.525644 7.238922 1.508979 0.000000 11.957099 5.067050 3.058072 3.445974 1.384919 2.260211 3.844969 4.803204 5.677399 4.513124 3.325362 5.094558 5.569682 5.669550 2.508078 6.639278 7.875931 0.000000 10.907713 4.900893 3.318685 3.210613 1.367975 1.316166 3.496742 4.616456 5.315827 3.378819 3.627297 5.517729 4.991507 4.622035 2.524931 5.180533 6.552738 2.215168 0.000000 4.028075 6.167292 9.124529 7.161090 7.509536 7.223281 5.829070 7.934202 7.011159 4.706725 5.906697 9.112360 8.594336 3.359091 7.931401 2.530247 1.399577 8.153662 6.943868 0.000000 4.027954 5.691883 9.154781 7.026353 8.059806 8.320556 5.806294 7.354981 6.163294 4.700533 6.368680 8.579630 7.835726 3.348183 8.058125 2.530113 1.399661 8.966829 7.678145 2.402582 0.000000 11.854524 5.971071 4.175162 4.463857 2.187815 1.385908 4.631137 5.909131 6.664094 4.934968 4.030716 6.373700 6.572571 5.943956 3.586536 6.681342 7.859759 1.365435 2.151270 7.956572 9.076688 0.000000 2.734553 7.218548 10.444296 8.421161 8.836984 8.535622 7.034406 9.121338 8.083896 6.004074 7.031499 10.242980 9.820718 4.573199 9.243546 3.818664 2.436031 9.421016 8.307226 1.394229 2.788211 9.213374 0.000000 2.734549 6.812720 10.470987 8.305729 9.313755 9.491290 7.015379 8.617053 7.353006 5.999172 7.427720 9.767231 9.157301 4.565141 9.353594 3.818559 2.436108 10.139927 8.936139 2.788351 1.394140 10.205791 2.426873 0.000000 1.771275 7.484592 11.039235 8.912356 9.640070 9.566042 7.537931 9.406736 8.215076 6.535241 7.702406 10.522018 10.052024 5.048679 9.867594 4.299915 2.791652 10.324252 9.192914 2.396345 2.396250 10.247010 1.390610 1.390675 0.000000 10.123646 2.048674 4.987055 3.255950 5.602850 7.502992 3.234726 2.194131 1.088457 4.022552 4.313936 2.593225 3.078535 4.543240 4.486469 5.716945 6.594096 6.524608 6.352568 7.675465 6.630720 7.585118 8.638799 7.715705 8.638125 0.000000 9.313040 2.086142 4.748010 2.828967 5.024345 6.636891 2.701327 2.190728 1.094468 2.812747 4.137345 3.440194 2.600496 3.437807 4.076442 4.326825 5.378538 6.183684 5.424007 6.566910 5.502707 7.029366 7.646140 6.744570 7.703065 1.781702 0.000000 8.603598 3.362759 4.423627 2.834185 2.930548 3.386799 2.147008 4.011686 3.943935 1.090134 2.761548 5.260265 4.582486 2.151218 3.275054 2.766343 4.164635 3.961795 2.515030 4.776219 5.203445 4.139228 6.141797 6.482910 6.860761 4.992309 3.777790 0.000000 8.606335 2.750182 4.484722 2.614701 3.864216 4.880733 2.158955 3.143710 2.774356 1.093236 3.483898 4.608449 3.461235 2.158721 3.514471 2.745461 4.154975 5.104485 3.751616 5.192407 4.775644 5.580354 6.477031 6.144539 6.860618 3.798126 2.248338 1.753468 0.000000 8.448740 2.486455 5.302385 3.437282 4.042315 5.036765 2.128340 4.340856 3.887689 2.888369 1.090887 4.829576 5.686791 2.906088 4.172660 4.357087 5.045853 4.315984 4.544853 5.352432 5.836805 4.885746 6.345367 6.763077 6.970621 4.474615 4.387480 3.250430 3.868353 0.000000 10.200467 2.701067 3.996223 2.674458 3.086666 4.593401 2.159258 3.638753 3.795823 3.490955 1.090612 3.742840 5.041186 4.172003 3.055857 5.612550 6.560202 3.151582 4.052959 6.958643 7.361580 4.103456 8.040351 8.395035 8.683075 4.369265 4.568852 3.697798 4.286681 1.772746 0.000000 9.358264 3.322309 4.361168 3.007395 2.568794 3.297560 2.176462 4.357913 4.441658 2.733470 1.088453 4.965176 5.494384 3.348830 3.206254 4.533828 5.531111 2.744343 2.952736 5.761333 6.578506 3.148703 6.940128 7.638822 7.777859 5.274524 4.861001 2.494731 3.723541 1.765053 1.780640 0.000000 12.965286 3.949034 2.465124 2.791241 4.184199 6.396836 3.998451 2.182941 3.470453 5.234392 4.589010 1.089079 2.837723 6.461581 2.858145 7.697236 8.933490 4.747687 5.380593 9.797400 9.420999 6.066742 10.982432 10.644586 11.351456 3.664734 4.314622 5.621816 5.172179 5.384314 4.032936 5.210095 0.000000 11.755214 2.779862 3.606963 2.734630 4.505270 6.647785 3.278134 2.171899 2.687736 4.706741 3.683995 1.092467 3.486862 5.615282 3.383192 7.017106 8.056764 4.993030 5.685420 8.869532 8.458872 6.279294 9.934978 9.566433 10.235636 2.662809 3.756533 5.309509 4.854720 4.203523 3.088630 4.569663 1.775076 0.000000 12.499157 3.657845 3.952811 3.436701 5.449948 7.638332 4.287203 2.153336 2.800595 5.426602 5.125850 1.092814 2.747761 6.408272 4.074644 7.631750 8.724776 6.179272 6.513647 9.728919 8.952303 7.455613 10.807986 10.107340 10.961836 2.498724 3.632477 6.102157 5.208962 5.661166 4.718045 5.970428 1.770474 1.773886 0.000000 11.167002 3.809110 3.437399 2.703552 4.351808 5.971276 3.611750 2.169407 2.793541 3.631961 5.042416 3.490041 1.092363 4.876328 3.251796 5.470921 6.833440 5.663108 4.655477 7.965806 7.200722 6.484609 9.217381 8.557952 9.458841 3.537272 2.464360 4.050835 2.806967 5.730023 5.332121 5.438720 3.806150 4.319048 3.772463 0.000000 11.995087 4.067689 4.013757 3.440815 5.453040 7.364900 4.392335 2.144184 2.725842 4.835354 5.742074 2.822801 1.093472 5.920067 4.100751 6.714801 7.934477 6.602259 6.069873 9.120018 8.097026 7.640203 10.276316 9.370776 10.368705 2.917083 2.726008 5.459356 4.130850 6.344373 5.782129 6.378615 3.260697 3.781427 2.585868 1.772303 0.000000 12.688810 4.463371 2.512182 2.895243 4.296085 6.203324 4.266854 2.178680 3.484337 4.793224 5.434437 2.759958 1.089353 6.167851 2.956935 6.979058 8.361467 5.390851 4.962011 9.405135 8.797592 6.416712 10.675092 10.138360 10.985833 4.001153 3.666498 5.094169 4.234626 6.276764 5.377086 5.847961 2.619111 3.788538 3.018073 1.777109 1.769228 0.000000 6.574165 3.288620 6.323344 4.273504 4.846040 5.233470 2.827629 5.145204 4.382392 2.169092 2.821131 6.163000 6.097497 1.094273 5.107826 2.157453 2.742701 5.486733 4.712670 3.123840 3.725008 5.664101 4.272882 4.734655 4.940357 5.126618 4.290589 2.497329 3.068217 2.347240 3.871751 2.904567 6.808956 5.838349 6.884367 5.726375 6.724182 6.848217 0.000000 6.586467 2.602980 6.352142 4.108128 5.452793 6.310082 2.802187 4.473303 3.329257 2.163031 3.492498 5.580041 5.293346 1.093718 5.249417 2.161002 2.751986 6.347825 5.478282 3.748722 3.117391 6.784308 4.756950 4.272055 4.952384 3.927528 3.005964 3.057554 2.521949 3.098318 4.395234 3.985337 6.410798 5.382557 6.069102 4.923056 5.682761 6.224336 1.759086 0.000000 6.535159 4.941635 6.906655 5.196111 5.387758 5.154659 4.203841 6.083710 5.525734 2.754634 4.673674 7.432851 6.492691 2.161611 5.791365 1.094555 2.141698 6.278230 4.655575 2.672235 3.376382 6.118130 4.047384 4.547872 4.792450 6.433714 4.999525 2.534485 3.054134 4.618715 5.752013 4.402758 7.961470 7.435782 8.121708 5.740533 7.163995 7.175270 2.502069 3.060624 0.000000 6.535765 4.517593 6.942631 5.068749 5.948733 6.253959 4.192424 5.533782 4.738098 2.755873 5.111863 6.963435 5.751677 2.160880 5.925761 1.094631 2.142010 7.052011 5.438924 3.373065 2.677314 7.176454 4.545632 4.050962 4.793022 5.528509 3.955845 3.095626 2.511866 5.044555 6.121861 5.185483 7.631192 7.088955 7.448793 4.947422 6.203224 6.591018 3.057813 2.501330 1.762498 0.000000 12.500690 5.165064 3.130371 3.675435 2.155151 3.321345 4.147506 4.855106 5.782607 5.105831 3.487128 4.814795 5.753141 6.225764 2.791391 7.347777 8.536330 1.077194 3.238329 8.827181 9.560939 2.242240 10.047119 10.703912 10.905335 6.496950 6.450284 4.730705 5.707280 4.439958 2.970302 3.143454 4.380525 4.592066 5.885171 6.039792 6.714047 5.527101 5.999517 6.774898 7.094990 7.770104 0.000000 10.573628 4.899982 3.593897 3.277043 2.143858 2.139916 3.563759 4.524670 5.128019 3.066527 4.068025 5.654335 4.649568 4.333535 2.831919 4.659672 6.101953 3.242152 1.077547 6.625639 7.169693 3.203299 8.016156 8.475803 8.826596 6.203956 5.025260 2.197600 3.178773 4.908552 4.641580 3.530825 5.613509 5.957007 6.556541 4.102440 5.694588 4.702972 4.641339 5.191781 4.125627 4.746516 4.216106 0.000000 4.876814 6.250824 8.794272 6.979368 6.992376 6.458516 5.687077 7.930280 7.180748 4.588087 5.592620 9.086971 8.621258 3.438424 7.594046 2.732408 2.152967 7.526619 6.340822 1.084907 3.388957 7.190492 2.142320 3.873233 3.377196 7.936937 6.820372 4.428692 5.201350 5.124813 6.643241 5.260888 9.675248 8.832082 9.802593 7.999320 9.259118 9.340574 3.013065 4.084180 2.472860 3.698369 8.244405 6.109642 0.000000 4.876732 5.385868 8.850294 6.730489 8.012059 8.495251 5.645481 6.861266 5.623017 4.576801 6.434831 8.108356 7.215905 3.419504 7.828729 2.732113 2.153039 9.028409 7.705737 3.388960 1.084951 9.261447 3.873136 2.142243 3.377155 6.025585 4.856108 5.217944 4.431195 5.995431 7.378353 6.759146 8.983072 8.080974 8.377732 6.577823 7.367504 8.215739 4.053699 2.990189 3.704012 2.481892 9.595133 7.122448 4.290372 0.000000 12.332812 6.863451 5.121907 5.476770 3.242606 2.158138 5.558521 6.913851 7.643064 5.873944 4.765319 7.278191 7.624253 6.754946 4.605203 7.463517 8.543219 2.197951 3.176414 8.488880 9.806370 1.078429 9.681123 10.866071 10.790250 8.533217 8.042883 5.062509 6.583116 5.511779 4.768089 3.838812 6.934691 7.102444 8.366855 7.560526 8.685662 7.442559 6.349235 7.612099 6.846744 8.040069 2.760028 4.192005 7.644737 10.074026 0.000000 2.873073 7.999688 11.097590 9.139322 9.351197 8.860894 7.735870 9.936941 8.955878 6.759793 7.558697 11.014926 10.690961 5.375928 9.882302 4.686957 3.417243 9.811232 8.784193 2.157892 3.871003 9.492999 1.082797 3.406707 2.153719 9.527237 8.580967 6.788647 7.321927 6.848897 8.541517 7.369388 11.715152 10.653658 11.631955 10.102046 11.197716 11.506609 4.917340 5.644247 4.746263 5.487141 10.436197 8.572660 2.473313 4.955919 9.850943 0.000000 2.872769 7.342712 11.142437 8.950658 10.138088 10.442096 7.705624 9.105240 7.760737 6.752414 8.203009 10.221315 9.591747 5.364120 10.064434 4.686982 3.417453 11.008101 9.817187 3.871144 2.158038 11.147269 3.406596 1.082800 2.153621 8.002136 7.117345 7.329267 6.795663 7.524197 9.126450 8.506354 11.149551 10.038906 10.457269 9.016310 9.689241 10.612321 5.617129 4.909816 5.490755 4.751558 11.535415 9.323232 4.956015 2.473541 11.839612 4.298874 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3820691 0.0804023 0.0709890 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= 1.35D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.76D-07 NBFU= 701 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= 712 711 712 712 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77113622879 -1513.77113623 1 1.508081215179e+03 -8.182188791424e+03 2.841111120079e+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. 15226 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= 760000000 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= 5.81D-14 1.00D-09 XBig12= 2.60D+02 7.46D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.34D+01 1.18D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 3.05D-01 4.64D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.54D-03 3.84D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.81D-06 1.98D-04. 131 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 8.47D-09 9.80D-06. 45 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.13D-11 3.41D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.42D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 914 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.878 -4.551 390.675 18.453 15.799 305.173 412.262 -4.622 402.221 19.811 16.655 316.204 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT178117.500S Thu Dec 2 17:25:03 2021 8.54087304e-02 -2.08709260e+00 1.24139244e-01 4.08877911e+02 -4.55108702e+00 3.90675163e+02 1.84525225e+01 1.57990437e+01 3.05173082e+02 -0.0011 0.0010 0.0013 3.0869 5.9332 9.2701 15.9877 18.9456 29.9925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6993 18.9072 29.8261 31.7626 52.7404 56.5700 82.4658 87.7292 93.2443 110.1056 133.2716 176.6987 201.8482 225.3651 231.0143 243.3408 252.9811 257.3349 264.1777 266.3932 298.6732 306.0095 321.2791 350.2729 376.0244 388.5979 394.9393 404.3971 418.1089 425.9420 442.8584 488.7885 501.9864 539.2381 559.8288 565.8609 635.5088 644.1541 654.0447 658.7246 677.6865 702.4892 736.7332 751.3650 760.7900 771.6032 815.6535 817.0815 830.5184 836.3480 852.8012 856.9455 870.3150 882.4356 891.9703 922.5929 932.2584 947.9852 959.9212 964.2951 986.4250 990.3023 1005.7019 1025.4122 1033.9491 1037.4846 1046.3910 1059.2298 1062.8577 1074.7092 1088.3273 1090.5079 1114.6615 1123.5174 1130.6955 1149.0915 1190.1280 1202.6333 1204.0810 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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 2-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/CONF255/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF255 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 2319.2730567289 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 -0.0596042962 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.047594 0.000000 12.754360 4.476261 0.000000 10.599851 2.275609 2.283611 0.000000 11.337748 4.245646 2.293338 2.370222 0.000000 11.219452 5.899169 4.311044 4.370054 2.218290 0.000000 9.192982 1.429359 3.707016 1.517779 2.951072 4.475889 0.000000 11.052113 2.340548 2.830697 1.505395 3.776941 5.826375 2.479349 0.000000 9.797159 1.428951 4.259055 2.325966 4.660555 6.486593 2.304465 1.535631 0.000000 8.267312 2.441348 4.514511 2.511664 3.446180 4.353106 1.539417 3.400421 3.012879 0.000000 9.265585 2.363711 4.252018 2.549814 2.983800 4.215321 1.521847 3.667002 3.583380 2.559674 0.000000 12.102020 3.079381 3.064946 2.498650 4.402342 6.599341 3.440738 1.534360 2.512958 4.687481 4.181736 0.000000 11.732228 3.646303 3.041344 2.520254 4.387853 6.283345 3.643891 1.527340 2.527155 4.093359 4.969464 2.543367 0.000000 6.760865 2.940947 5.995328 3.880522 4.786906 5.367753 2.569629 4.579354 3.744470 1.530254 3.139227 5.770416 5.348796 0.000000 11.576122 3.554945 1.229288 1.337050 1.447222 3.613457 2.576094 2.467578 3.616138 3.374680 3.118990 3.069123 3.062500 4.830739 0.000000 6.071113 4.364561 6.973363 5.032873 5.688649 5.838580 3.927777 5.706544 4.909633 2.536029 4.548415 7.042670 6.171219 1.539264 5.854566 0.000000 4.562924 5.299138 8.385976 6.349202 7.040708 7.077954 5.094689 6.943639 5.946117 3.880601 5.505635 8.196058 7.491592 2.525644 7.238922 1.508979 0.000000 11.957099 5.067050 3.058072 3.445974 1.384919 2.260211 3.844969 4.803204 5.677399 4.513124 3.325362 5.094558 5.569682 5.669550 2.508078 6.639278 7.875931 0.000000 10.907713 4.900893 3.318685 3.210613 1.367975 1.316166 3.496742 4.616456 5.315827 3.378819 3.627297 5.517729 4.991507 4.622035 2.524931 5.180533 6.552738 2.215168 0.000000 4.028075 6.167292 9.124529 7.161090 7.509536 7.223281 5.829070 7.934202 7.011159 4.706725 5.906697 9.112360 8.594336 3.359091 7.931401 2.530247 1.399577 8.153662 6.943868 0.000000 4.027954 5.691883 9.154781 7.026353 8.059806 8.320556 5.806294 7.354981 6.163294 4.700533 6.368680 8.579630 7.835726 3.348183 8.058125 2.530113 1.399661 8.966829 7.678145 2.402582 0.000000 11.854524 5.971071 4.175162 4.463857 2.187815 1.385908 4.631137 5.909131 6.664094 4.934968 4.030716 6.373700 6.572571 5.943956 3.586536 6.681342 7.859759 1.365435 2.151270 7.956572 9.076688 0.000000 2.734553 7.218548 10.444296 8.421161 8.836984 8.535622 7.034406 9.121338 8.083896 6.004074 7.031499 10.242980 9.820718 4.573199 9.243546 3.818664 2.436031 9.421016 8.307226 1.394229 2.788211 9.213374 0.000000 2.734549 6.812720 10.470987 8.305729 9.313755 9.491290 7.015379 8.617053 7.353006 5.999172 7.427720 9.767231 9.157301 4.565141 9.353594 3.818559 2.436108 10.139927 8.936139 2.788351 1.394140 10.205791 2.426873 0.000000 1.771275 7.484592 11.039235 8.912356 9.640070 9.566042 7.537931 9.406736 8.215076 6.535241 7.702406 10.522018 10.052024 5.048679 9.867594 4.299915 2.791652 10.324252 9.192914 2.396345 2.396250 10.247010 1.390610 1.390675 0.000000 10.123646 2.048674 4.987055 3.255950 5.602850 7.502992 3.234726 2.194131 1.088457 4.022552 4.313936 2.593225 3.078535 4.543240 4.486469 5.716945 6.594096 6.524608 6.352568 7.675465 6.630720 7.585118 8.638799 7.715705 8.638125 0.000000 9.313040 2.086142 4.748010 2.828967 5.024345 6.636891 2.701327 2.190728 1.094468 2.812747 4.137345 3.440194 2.600496 3.437807 4.076442 4.326825 5.378538 6.183684 5.424007 6.566910 5.502707 7.029366 7.646140 6.744570 7.703065 1.781702 0.000000 8.603598 3.362759 4.423627 2.834185 2.930548 3.386799 2.147008 4.011686 3.943935 1.090134 2.761548 5.260265 4.582486 2.151218 3.275054 2.766343 4.164635 3.961795 2.515030 4.776219 5.203445 4.139228 6.141797 6.482910 6.860761 4.992309 3.777790 0.000000 8.606335 2.750182 4.484722 2.614701 3.864216 4.880733 2.158955 3.143710 2.774356 1.093236 3.483898 4.608449 3.461235 2.158721 3.514471 2.745461 4.154975 5.104485 3.751616 5.192407 4.775644 5.580354 6.477031 6.144539 6.860618 3.798126 2.248338 1.753468 0.000000 8.448740 2.486455 5.302385 3.437282 4.042315 5.036765 2.128340 4.340856 3.887689 2.888369 1.090887 4.829576 5.686791 2.906088 4.172660 4.357087 5.045853 4.315984 4.544853 5.352432 5.836805 4.885746 6.345367 6.763077 6.970621 4.474615 4.387480 3.250430 3.868353 0.000000 10.200467 2.701067 3.996223 2.674458 3.086666 4.593401 2.159258 3.638753 3.795823 3.490955 1.090612 3.742840 5.041186 4.172003 3.055857 5.612550 6.560202 3.151582 4.052959 6.958643 7.361580 4.103456 8.040351 8.395035 8.683075 4.369265 4.568852 3.697798 4.286681 1.772746 0.000000 9.358264 3.322309 4.361168 3.007395 2.568794 3.297560 2.176462 4.357913 4.441658 2.733470 1.088453 4.965176 5.494384 3.348830 3.206254 4.533828 5.531111 2.744343 2.952736 5.761333 6.578506 3.148703 6.940128 7.638822 7.777859 5.274524 4.861001 2.494731 3.723541 1.765053 1.780640 0.000000 12.965286 3.949034 2.465124 2.791241 4.184199 6.396836 3.998451 2.182941 3.470453 5.234392 4.589010 1.089079 2.837723 6.461581 2.858145 7.697236 8.933490 4.747687 5.380593 9.797400 9.420999 6.066742 10.982432 10.644586 11.351456 3.664734 4.314622 5.621816 5.172179 5.384314 4.032936 5.210095 0.000000 11.755214 2.779862 3.606963 2.734630 4.505270 6.647785 3.278134 2.171899 2.687736 4.706741 3.683995 1.092467 3.486862 5.615282 3.383192 7.017106 8.056764 4.993030 5.685420 8.869532 8.458872 6.279294 9.934978 9.566433 10.235636 2.662809 3.756533 5.309509 4.854720 4.203523 3.088630 4.569663 1.775076 0.000000 12.499157 3.657845 3.952811 3.436701 5.449948 7.638332 4.287203 2.153336 2.800595 5.426602 5.125850 1.092814 2.747761 6.408272 4.074644 7.631750 8.724776 6.179272 6.513647 9.728919 8.952303 7.455613 10.807986 10.107340 10.961836 2.498724 3.632477 6.102157 5.208962 5.661166 4.718045 5.970428 1.770474 1.773886 0.000000 11.167002 3.809110 3.437399 2.703552 4.351808 5.971276 3.611750 2.169407 2.793541 3.631961 5.042416 3.490041 1.092363 4.876328 3.251796 5.470921 6.833440 5.663108 4.655477 7.965806 7.200722 6.484609 9.217381 8.557952 9.458841 3.537272 2.464360 4.050835 2.806967 5.730023 5.332121 5.438720 3.806150 4.319048 3.772463 0.000000 11.995087 4.067689 4.013757 3.440815 5.453040 7.364900 4.392335 2.144184 2.725842 4.835354 5.742074 2.822801 1.093472 5.920067 4.100751 6.714801 7.934477 6.602259 6.069873 9.120018 8.097026 7.640203 10.276316 9.370776 10.368705 2.917083 2.726008 5.459356 4.130850 6.344373 5.782129 6.378615 3.260697 3.781427 2.585868 1.772303 0.000000 12.688810 4.463371 2.512182 2.895243 4.296085 6.203324 4.266854 2.178680 3.484337 4.793224 5.434437 2.759958 1.089353 6.167851 2.956935 6.979058 8.361467 5.390851 4.962011 9.405135 8.797592 6.416712 10.675092 10.138360 10.985833 4.001153 3.666498 5.094169 4.234626 6.276764 5.377086 5.847961 2.619111 3.788538 3.018073 1.777109 1.769228 0.000000 6.574165 3.288620 6.323344 4.273504 4.846040 5.233470 2.827629 5.145204 4.382392 2.169092 2.821131 6.163000 6.097497 1.094273 5.107826 2.157453 2.742701 5.486733 4.712670 3.123840 3.725008 5.664101 4.272882 4.734655 4.940357 5.126618 4.290589 2.497329 3.068217 2.347240 3.871751 2.904567 6.808956 5.838349 6.884367 5.726375 6.724182 6.848217 0.000000 6.586467 2.602980 6.352142 4.108128 5.452793 6.310082 2.802187 4.473303 3.329257 2.163031 3.492498 5.580041 5.293346 1.093718 5.249417 2.161002 2.751986 6.347825 5.478282 3.748722 3.117391 6.784308 4.756950 4.272055 4.952384 3.927528 3.005964 3.057554 2.521949 3.098318 4.395234 3.985337 6.410798 5.382557 6.069102 4.923056 5.682761 6.224336 1.759086 0.000000 6.535159 4.941635 6.906655 5.196111 5.387758 5.154659 4.203841 6.083710 5.525734 2.754634 4.673674 7.432851 6.492691 2.161611 5.791365 1.094555 2.141698 6.278230 4.655575 2.672235 3.376382 6.118130 4.047384 4.547872 4.792450 6.433714 4.999525 2.534485 3.054134 4.618715 5.752013 4.402758 7.961470 7.435782 8.121708 5.740533 7.163995 7.175270 2.502069 3.060624 0.000000 6.535765 4.517593 6.942631 5.068749 5.948733 6.253959 4.192424 5.533782 4.738098 2.755873 5.111863 6.963435 5.751677 2.160880 5.925761 1.094631 2.142010 7.052011 5.438924 3.373065 2.677314 7.176454 4.545632 4.050962 4.793022 5.528509 3.955845 3.095626 2.511866 5.044555 6.121861 5.185483 7.631192 7.088955 7.448793 4.947422 6.203224 6.591018 3.057813 2.501330 1.762498 0.000000 12.500690 5.165064 3.130371 3.675435 2.155151 3.321345 4.147506 4.855106 5.782607 5.105831 3.487128 4.814795 5.753141 6.225764 2.791391 7.347777 8.536330 1.077194 3.238329 8.827181 9.560939 2.242240 10.047119 10.703912 10.905335 6.496950 6.450284 4.730705 5.707280 4.439958 2.970302 3.143454 4.380525 4.592066 5.885171 6.039792 6.714047 5.527101 5.999517 6.774898 7.094990 7.770104 0.000000 10.573628 4.899982 3.593897 3.277043 2.143858 2.139916 3.563759 4.524670 5.128019 3.066527 4.068025 5.654335 4.649568 4.333535 2.831919 4.659672 6.101953 3.242152 1.077547 6.625639 7.169693 3.203299 8.016156 8.475803 8.826596 6.203956 5.025260 2.197600 3.178773 4.908552 4.641580 3.530825 5.613509 5.957007 6.556541 4.102440 5.694588 4.702972 4.641339 5.191781 4.125627 4.746516 4.216106 0.000000 4.876814 6.250824 8.794272 6.979368 6.992376 6.458516 5.687077 7.930280 7.180748 4.588087 5.592620 9.086971 8.621258 3.438424 7.594046 2.732408 2.152967 7.526619 6.340822 1.084907 3.388957 7.190492 2.142320 3.873233 3.377196 7.936937 6.820372 4.428692 5.201350 5.124813 6.643241 5.260888 9.675248 8.832082 9.802593 7.999320 9.259118 9.340574 3.013065 4.084180 2.472860 3.698369 8.244405 6.109642 0.000000 4.876732 5.385868 8.850294 6.730489 8.012059 8.495251 5.645481 6.861266 5.623017 4.576801 6.434831 8.108356 7.215905 3.419504 7.828729 2.732113 2.153039 9.028409 7.705737 3.388960 1.084951 9.261447 3.873136 2.142243 3.377155 6.025585 4.856108 5.217944 4.431195 5.995431 7.378353 6.759146 8.983072 8.080974 8.377732 6.577823 7.367504 8.215739 4.053699 2.990189 3.704012 2.481892 9.595133 7.122448 4.290372 0.000000 12.332812 6.863451 5.121907 5.476770 3.242606 2.158138 5.558521 6.913851 7.643064 5.873944 4.765319 7.278191 7.624253 6.754946 4.605203 7.463517 8.543219 2.197951 3.176414 8.488880 9.806370 1.078429 9.681123 10.866071 10.790250 8.533217 8.042883 5.062509 6.583116 5.511779 4.768089 3.838812 6.934691 7.102444 8.366855 7.560526 8.685662 7.442559 6.349235 7.612099 6.846744 8.040069 2.760028 4.192005 7.644737 10.074026 0.000000 2.873073 7.999688 11.097590 9.139322 9.351197 8.860894 7.735870 9.936941 8.955878 6.759793 7.558697 11.014926 10.690961 5.375928 9.882302 4.686957 3.417243 9.811232 8.784193 2.157892 3.871003 9.492999 1.082797 3.406707 2.153719 9.527237 8.580967 6.788647 7.321927 6.848897 8.541517 7.369388 11.715152 10.653658 11.631955 10.102046 11.197716 11.506609 4.917340 5.644247 4.746263 5.487141 10.436197 8.572660 2.473313 4.955919 9.850943 0.000000 2.872769 7.342712 11.142437 8.950658 10.138088 10.442096 7.705624 9.105240 7.760737 6.752414 8.203009 10.221315 9.591747 5.364120 10.064434 4.686982 3.417453 11.008101 9.817187 3.871144 2.158038 11.147269 3.406596 1.082800 2.153621 8.002136 7.117345 7.329267 6.795663 7.524197 9.126450 8.506354 11.149551 10.038906 10.457269 9.016310 9.689241 10.612321 5.617129 4.909816 5.490755 4.751558 11.535415 9.323232 4.956015 2.473541 11.839612 4.298874 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3820691 0.0804023 0.0709890 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= 1.35D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.76D-07 NBFU= 701 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= 713 713 713 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77113622882 -1513.77113623 1 1.508081215057e+03 -8.182188791764e+03 2.841111120541e+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. PT1450.900S Thu Dec 2 17:26:08 2021 GINC-CIBELES2-322 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF255 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7711362 RMSD=1.624e-09 Dipole=0.9795138,1.8486614,-0.0408328 Quadrupole=-8.4881004,-6.59113,15.0792304,23.015964,5.6621284,-16.5394207 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.4549036466 3.8803012854 1.1502846464 0 2.0979020001 0.9393713906 0.9065625703 0 4.4364256841 -2.446889077 -0.8545336656 0 2.9317396665 -0.8460103535 -0.2316482498 0 2.3377072147 -3.140556991 -0.2433006607 0 0.6953918353 -4.578361106 -0.6386856178 0 1.6765064927 -0.3530394652 0.4647868049 0 3.8743222749 0.3017105445 -0.4775920212 0 2.9601763368 1.4759758178 -0.0986432623 0 0.5163118378 -0.2300707157 -0.5395202753 0 1.3134905513 -1.1378492713 1.7171086616 0 5.0663355982 0.2362589268 0.4862971032 0 4.3127496873 0.3922846084 -1.9378475924 0 -0.672867388 0.5737435548 -0.0090370877 0 3.3223520891 -2.1033060016 -0.4647404342 0 -1.7889527483 0.6882423596 -1.0628757285 0 -2.968809276 1.4766482321 -0.5496788747 0 2.42713994 -4.1141461272 0.7375801379 0 1.2886077176 -3.4790654894 -1.0533370846 0 -4.0186681269 0.841301917 0.123334381 0 -3.0149306971 2.8689888051 -0.6849946161 0 1.3976303508 -4.9757134066 0.4881300672 0 -5.0887536885 1.5655274708 0.64705952 0 -4.0748788869 3.6136516377 -0.1696163672 0 -5.1003788871 2.9474847863 0.4926132857 0 3.5125470494 2.3070077391 0.3361107166 0 2.3824503224 1.8326284942 -0.9570666936 0 0.1825190667 -1.2345270159 -0.8003707149 0 0.8886648247 0.2290302708 -1.4591636435 0 0.6659856513 -0.5105229424 2.3313021562 0 2.210877383 -1.3788957431 2.2880969001 0 0.7742333643 -2.0532907081 1.480678376 0 5.6605644812 -0.6621992253 0.3258070525 0 4.7199521431 0.2513541925 1.5222873642 0 5.7045994566 1.1077196079 0.3207132225 0 3.4488475246 0.3420301906 -2.6044846051 0 4.8128874761 1.3520196112 -2.0942154469 0 5.0101436144 -0.4031118435 -2.1979930717 0 -1.0820036431 0.1009713767 0.8890312745 0 -0.3461588543 1.5772907352 0.277969748 0 -2.1144980641 -0.316107511 -1.3515822432 0 -1.3861857007 1.1690944146 -1.9599692171 0 3.1810512093 -4.0751442118 1.5059834644 0 1.0400217441 -2.9103996606 -1.9342075568 0 -4.0049669389 -0.2371657875 0.240564511 0 -2.2127109674 3.3836340534 -1.2033598329 0 1.1189631116 -5.8523720264 1.0510012653 0 -5.896738326 1.0619963287 1.1628756523 0 -4.1012921772 4.6900524614 -0.284154276 Gaussian 16 2-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/CONF255/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum oxpoconazole CONF255 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 2319.2730567289 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 -0.0596042962 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.047594 0.000000 12.754360 4.476261 0.000000 10.599851 2.275609 2.283611 0.000000 11.337748 4.245646 2.293338 2.370222 0.000000 11.219452 5.899169 4.311044 4.370054 2.218290 0.000000 9.192982 1.429359 3.707016 1.517779 2.951072 4.475889 0.000000 11.052113 2.340548 2.830697 1.505395 3.776941 5.826375 2.479349 0.000000 9.797159 1.428951 4.259055 2.325966 4.660555 6.486593 2.304465 1.535631 0.000000 8.267312 2.441348 4.514511 2.511664 3.446180 4.353106 1.539417 3.400421 3.012879 0.000000 9.265585 2.363711 4.252018 2.549814 2.983800 4.215321 1.521847 3.667002 3.583380 2.559674 0.000000 12.102020 3.079381 3.064946 2.498650 4.402342 6.599341 3.440738 1.534360 2.512958 4.687481 4.181736 0.000000 11.732228 3.646303 3.041344 2.520254 4.387853 6.283345 3.643891 1.527340 2.527155 4.093359 4.969464 2.543367 0.000000 6.760865 2.940947 5.995328 3.880522 4.786906 5.367753 2.569629 4.579354 3.744470 1.530254 3.139227 5.770416 5.348796 0.000000 11.576122 3.554945 1.229288 1.337050 1.447222 3.613457 2.576094 2.467578 3.616138 3.374680 3.118990 3.069123 3.062500 4.830739 0.000000 6.071113 4.364561 6.973363 5.032873 5.688649 5.838580 3.927777 5.706544 4.909633 2.536029 4.548415 7.042670 6.171219 1.539264 5.854566 0.000000 4.562924 5.299138 8.385976 6.349202 7.040708 7.077954 5.094689 6.943639 5.946117 3.880601 5.505635 8.196058 7.491592 2.525644 7.238922 1.508979 0.000000 11.957099 5.067050 3.058072 3.445974 1.384919 2.260211 3.844969 4.803204 5.677399 4.513124 3.325362 5.094558 5.569682 5.669550 2.508078 6.639278 7.875931 0.000000 10.907713 4.900893 3.318685 3.210613 1.367975 1.316166 3.496742 4.616456 5.315827 3.378819 3.627297 5.517729 4.991507 4.622035 2.524931 5.180533 6.552738 2.215168 0.000000 4.028075 6.167292 9.124529 7.161090 7.509536 7.223281 5.829070 7.934202 7.011159 4.706725 5.906697 9.112360 8.594336 3.359091 7.931401 2.530247 1.399577 8.153662 6.943868 0.000000 4.027954 5.691883 9.154781 7.026353 8.059806 8.320556 5.806294 7.354981 6.163294 4.700533 6.368680 8.579630 7.835726 3.348183 8.058125 2.530113 1.399661 8.966829 7.678145 2.402582 0.000000 11.854524 5.971071 4.175162 4.463857 2.187815 1.385908 4.631137 5.909131 6.664094 4.934968 4.030716 6.373700 6.572571 5.943956 3.586536 6.681342 7.859759 1.365435 2.151270 7.956572 9.076688 0.000000 2.734553 7.218548 10.444296 8.421161 8.836984 8.535622 7.034406 9.121338 8.083896 6.004074 7.031499 10.242980 9.820718 4.573199 9.243546 3.818664 2.436031 9.421016 8.307226 1.394229 2.788211 9.213374 0.000000 2.734549 6.812720 10.470987 8.305729 9.313755 9.491290 7.015379 8.617053 7.353006 5.999172 7.427720 9.767231 9.157301 4.565141 9.353594 3.818559 2.436108 10.139927 8.936139 2.788351 1.394140 10.205791 2.426873 0.000000 1.771275 7.484592 11.039235 8.912356 9.640070 9.566042 7.537931 9.406736 8.215076 6.535241 7.702406 10.522018 10.052024 5.048679 9.867594 4.299915 2.791652 10.324252 9.192914 2.396345 2.396250 10.247010 1.390610 1.390675 0.000000 10.123646 2.048674 4.987055 3.255950 5.602850 7.502992 3.234726 2.194131 1.088457 4.022552 4.313936 2.593225 3.078535 4.543240 4.486469 5.716945 6.594096 6.524608 6.352568 7.675465 6.630720 7.585118 8.638799 7.715705 8.638125 0.000000 9.313040 2.086142 4.748010 2.828967 5.024345 6.636891 2.701327 2.190728 1.094468 2.812747 4.137345 3.440194 2.600496 3.437807 4.076442 4.326825 5.378538 6.183684 5.424007 6.566910 5.502707 7.029366 7.646140 6.744570 7.703065 1.781702 0.000000 8.603598 3.362759 4.423627 2.834185 2.930548 3.386799 2.147008 4.011686 3.943935 1.090134 2.761548 5.260265 4.582486 2.151218 3.275054 2.766343 4.164635 3.961795 2.515030 4.776219 5.203445 4.139228 6.141797 6.482910 6.860761 4.992309 3.777790 0.000000 8.606335 2.750182 4.484722 2.614701 3.864216 4.880733 2.158955 3.143710 2.774356 1.093236 3.483898 4.608449 3.461235 2.158721 3.514471 2.745461 4.154975 5.104485 3.751616 5.192407 4.775644 5.580354 6.477031 6.144539 6.860618 3.798126 2.248338 1.753468 0.000000 8.448740 2.486455 5.302385 3.437282 4.042315 5.036765 2.128340 4.340856 3.887689 2.888369 1.090887 4.829576 5.686791 2.906088 4.172660 4.357087 5.045853 4.315984 4.544853 5.352432 5.836805 4.885746 6.345367 6.763077 6.970621 4.474615 4.387480 3.250430 3.868353 0.000000 10.200467 2.701067 3.996223 2.674458 3.086666 4.593401 2.159258 3.638753 3.795823 3.490955 1.090612 3.742840 5.041186 4.172003 3.055857 5.612550 6.560202 3.151582 4.052959 6.958643 7.361580 4.103456 8.040351 8.395035 8.683075 4.369265 4.568852 3.697798 4.286681 1.772746 0.000000 9.358264 3.322309 4.361168 3.007395 2.568794 3.297560 2.176462 4.357913 4.441658 2.733470 1.088453 4.965176 5.494384 3.348830 3.206254 4.533828 5.531111 2.744343 2.952736 5.761333 6.578506 3.148703 6.940128 7.638822 7.777859 5.274524 4.861001 2.494731 3.723541 1.765053 1.780640 0.000000 12.965286 3.949034 2.465124 2.791241 4.184199 6.396836 3.998451 2.182941 3.470453 5.234392 4.589010 1.089079 2.837723 6.461581 2.858145 7.697236 8.933490 4.747687 5.380593 9.797400 9.420999 6.066742 10.982432 10.644586 11.351456 3.664734 4.314622 5.621816 5.172179 5.384314 4.032936 5.210095 0.000000 11.755214 2.779862 3.606963 2.734630 4.505270 6.647785 3.278134 2.171899 2.687736 4.706741 3.683995 1.092467 3.486862 5.615282 3.383192 7.017106 8.056764 4.993030 5.685420 8.869532 8.458872 6.279294 9.934978 9.566433 10.235636 2.662809 3.756533 5.309509 4.854720 4.203523 3.088630 4.569663 1.775076 0.000000 12.499157 3.657845 3.952811 3.436701 5.449948 7.638332 4.287203 2.153336 2.800595 5.426602 5.125850 1.092814 2.747761 6.408272 4.074644 7.631750 8.724776 6.179272 6.513647 9.728919 8.952303 7.455613 10.807986 10.107340 10.961836 2.498724 3.632477 6.102157 5.208962 5.661166 4.718045 5.970428 1.770474 1.773886 0.000000 11.167002 3.809110 3.437399 2.703552 4.351808 5.971276 3.611750 2.169407 2.793541 3.631961 5.042416 3.490041 1.092363 4.876328 3.251796 5.470921 6.833440 5.663108 4.655477 7.965806 7.200722 6.484609 9.217381 8.557952 9.458841 3.537272 2.464360 4.050835 2.806967 5.730023 5.332121 5.438720 3.806150 4.319048 3.772463 0.000000 11.995087 4.067689 4.013757 3.440815 5.453040 7.364900 4.392335 2.144184 2.725842 4.835354 5.742074 2.822801 1.093472 5.920067 4.100751 6.714801 7.934477 6.602259 6.069873 9.120018 8.097026 7.640203 10.276316 9.370776 10.368705 2.917083 2.726008 5.459356 4.130850 6.344373 5.782129 6.378615 3.260697 3.781427 2.585868 1.772303 0.000000 12.688810 4.463371 2.512182 2.895243 4.296085 6.203324 4.266854 2.178680 3.484337 4.793224 5.434437 2.759958 1.089353 6.167851 2.956935 6.979058 8.361467 5.390851 4.962011 9.405135 8.797592 6.416712 10.675092 10.138360 10.985833 4.001153 3.666498 5.094169 4.234626 6.276764 5.377086 5.847961 2.619111 3.788538 3.018073 1.777109 1.769228 0.000000 6.574165 3.288620 6.323344 4.273504 4.846040 5.233470 2.827629 5.145204 4.382392 2.169092 2.821131 6.163000 6.097497 1.094273 5.107826 2.157453 2.742701 5.486733 4.712670 3.123840 3.725008 5.664101 4.272882 4.734655 4.940357 5.126618 4.290589 2.497329 3.068217 2.347240 3.871751 2.904567 6.808956 5.838349 6.884367 5.726375 6.724182 6.848217 0.000000 6.586467 2.602980 6.352142 4.108128 5.452793 6.310082 2.802187 4.473303 3.329257 2.163031 3.492498 5.580041 5.293346 1.093718 5.249417 2.161002 2.751986 6.347825 5.478282 3.748722 3.117391 6.784308 4.756950 4.272055 4.952384 3.927528 3.005964 3.057554 2.521949 3.098318 4.395234 3.985337 6.410798 5.382557 6.069102 4.923056 5.682761 6.224336 1.759086 0.000000 6.535159 4.941635 6.906655 5.196111 5.387758 5.154659 4.203841 6.083710 5.525734 2.754634 4.673674 7.432851 6.492691 2.161611 5.791365 1.094555 2.141698 6.278230 4.655575 2.672235 3.376382 6.118130 4.047384 4.547872 4.792450 6.433714 4.999525 2.534485 3.054134 4.618715 5.752013 4.402758 7.961470 7.435782 8.121708 5.740533 7.163995 7.175270 2.502069 3.060624 0.000000 6.535765 4.517593 6.942631 5.068749 5.948733 6.253959 4.192424 5.533782 4.738098 2.755873 5.111863 6.963435 5.751677 2.160880 5.925761 1.094631 2.142010 7.052011 5.438924 3.373065 2.677314 7.176454 4.545632 4.050962 4.793022 5.528509 3.955845 3.095626 2.511866 5.044555 6.121861 5.185483 7.631192 7.088955 7.448793 4.947422 6.203224 6.591018 3.057813 2.501330 1.762498 0.000000 12.500690 5.165064 3.130371 3.675435 2.155151 3.321345 4.147506 4.855106 5.782607 5.105831 3.487128 4.814795 5.753141 6.225764 2.791391 7.347777 8.536330 1.077194 3.238329 8.827181 9.560939 2.242240 10.047119 10.703912 10.905335 6.496950 6.450284 4.730705 5.707280 4.439958 2.970302 3.143454 4.380525 4.592066 5.885171 6.039792 6.714047 5.527101 5.999517 6.774898 7.094990 7.770104 0.000000 10.573628 4.899982 3.593897 3.277043 2.143858 2.139916 3.563759 4.524670 5.128019 3.066527 4.068025 5.654335 4.649568 4.333535 2.831919 4.659672 6.101953 3.242152 1.077547 6.625639 7.169693 3.203299 8.016156 8.475803 8.826596 6.203956 5.025260 2.197600 3.178773 4.908552 4.641580 3.530825 5.613509 5.957007 6.556541 4.102440 5.694588 4.702972 4.641339 5.191781 4.125627 4.746516 4.216106 0.000000 4.876814 6.250824 8.794272 6.979368 6.992376 6.458516 5.687077 7.930280 7.180748 4.588087 5.592620 9.086971 8.621258 3.438424 7.594046 2.732408 2.152967 7.526619 6.340822 1.084907 3.388957 7.190492 2.142320 3.873233 3.377196 7.936937 6.820372 4.428692 5.201350 5.124813 6.643241 5.260888 9.675248 8.832082 9.802593 7.999320 9.259118 9.340574 3.013065 4.084180 2.472860 3.698369 8.244405 6.109642 0.000000 4.876732 5.385868 8.850294 6.730489 8.012059 8.495251 5.645481 6.861266 5.623017 4.576801 6.434831 8.108356 7.215905 3.419504 7.828729 2.732113 2.153039 9.028409 7.705737 3.388960 1.084951 9.261447 3.873136 2.142243 3.377155 6.025585 4.856108 5.217944 4.431195 5.995431 7.378353 6.759146 8.983072 8.080974 8.377732 6.577823 7.367504 8.215739 4.053699 2.990189 3.704012 2.481892 9.595133 7.122448 4.290372 0.000000 12.332812 6.863451 5.121907 5.476770 3.242606 2.158138 5.558521 6.913851 7.643064 5.873944 4.765319 7.278191 7.624253 6.754946 4.605203 7.463517 8.543219 2.197951 3.176414 8.488880 9.806370 1.078429 9.681123 10.866071 10.790250 8.533217 8.042883 5.062509 6.583116 5.511779 4.768089 3.838812 6.934691 7.102444 8.366855 7.560526 8.685662 7.442559 6.349235 7.612099 6.846744 8.040069 2.760028 4.192005 7.644737 10.074026 0.000000 2.873073 7.999688 11.097590 9.139322 9.351197 8.860894 7.735870 9.936941 8.955878 6.759793 7.558697 11.014926 10.690961 5.375928 9.882302 4.686957 3.417243 9.811232 8.784193 2.157892 3.871003 9.492999 1.082797 3.406707 2.153719 9.527237 8.580967 6.788647 7.321927 6.848897 8.541517 7.369388 11.715152 10.653658 11.631955 10.102046 11.197716 11.506609 4.917340 5.644247 4.746263 5.487141 10.436197 8.572660 2.473313 4.955919 9.850943 0.000000 2.872769 7.342712 11.142437 8.950658 10.138088 10.442096 7.705624 9.105240 7.760737 6.752414 8.203009 10.221315 9.591747 5.364120 10.064434 4.686982 3.417453 11.008101 9.817187 3.871144 2.158038 11.147269 3.406596 1.082800 2.153621 8.002136 7.117345 7.329267 6.795663 7.524197 9.126450 8.506354 11.149551 10.038906 10.457269 9.016310 9.689241 10.612321 5.617129 4.909816 5.490755 4.751558 11.535415 9.323232 4.956015 2.473541 11.839612 4.298874 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3820691 0.0804023 0.0709890 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= 1.35D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.76D-07 NBFU= 701 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= 713 713 713 713 713 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77113622883 -1513.77113623 1 1.508081215057e+03 -8.182188791764e+03 2.841111120541e+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 5.0984 243.18 0.0083 0.000 94 98 -0.35098 96 97 0.59677 -1513.58377499 2 Singlet-A 5.3802 230.45 0.0174 0.000 95 98 0.23764 95 99 0.62498 95 101 0.15959 3 Singlet-A 5.5966 221.54 0.2666 0.000 94 97 0.25446 96 98 0.64357 4 Singlet-A 5.6905 217.88 0.0018 0.000 95 97 0.69334 96 97 0.10222 5 Singlet-A 5.7489 215.66 0.0001 0.000 95 98 0.64521 95 99 -0.22170 6 Singlet-A 5.7707 214.85 0.0010 0.000 89 99 -0.15499 91 98 0.12854 91 99 0.41692 91 101 0.11817 92 99 -0.27244 93 99 -0.16943 95 98 0.10658 95 99 -0.13762 96 99 0.30802 7 Singlet-A 5.8086 213.45 0.0016 0.000 96 100 0.52901 96 102 0.37039 96 103 -0.16503 96 106 -0.11158 8 Singlet-A 5.8492 211.97 0.0102 0.000 91 99 -0.25618 92 99 0.13536 96 99 0.60269 9 Singlet-A 6.0801 203.92 0.0043 0.000 96 100 -0.28538 96 102 0.53866 96 103 0.31657 10 Singlet-A 6.1203 202.58 0.0431 0.000 95 100 -0.33060 95 101 0.42064 95 102 0.13817 95 103 -0.30541 95 104 0.22778 95 107 0.11241 PT71405.800S Thu Dec 2 18:15:53 2021 GINC-CIBELES2-322 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF255 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7711362 RMSD=2.097e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.4549036466 3.8803012854 1.1502846464 0 2.0979020001 0.9393713906 0.9065625703 0 4.4364256841 -2.446889077 -0.8545336656 0 2.9317396665 -0.8460103535 -0.2316482498 0 2.3377072147 -3.140556991 -0.2433006607 0 0.6953918353 -4.578361106 -0.6386856178 0 1.6765064927 -0.3530394652 0.4647868049 0 3.8743222749 0.3017105445 -0.4775920212 0 2.9601763368 1.4759758178 -0.0986432623 0 0.5163118378 -0.2300707157 -0.5395202753 0 1.3134905513 -1.1378492713 1.7171086616 0 5.0663355982 0.2362589268 0.4862971032 0 4.3127496873 0.3922846084 -1.9378475924 0 -0.672867388 0.5737435548 -0.0090370877 0 3.3223520891 -2.1033060016 -0.4647404342 0 -1.7889527483 0.6882423596 -1.0628757285 0 -2.968809276 1.4766482321 -0.5496788747 0 2.42713994 -4.1141461272 0.7375801379 0 1.2886077176 -3.4790654894 -1.0533370846 0 -4.0186681269 0.841301917 0.123334381 0 -3.0149306971 2.8689888051 -0.6849946161 0 1.3976303508 -4.9757134066 0.4881300672 0 -5.0887536885 1.5655274708 0.64705952 0 -4.0748788869 3.6136516377 -0.1696163672 0 -5.1003788871 2.9474847863 0.4926132857 0 3.5125470494 2.3070077391 0.3361107166 0 2.3824503224 1.8326284942 -0.9570666936 0 0.1825190667 -1.2345270159 -0.8003707149 0 0.8886648247 0.2290302708 -1.4591636435 0 0.6659856513 -0.5105229424 2.3313021562 0 2.210877383 -1.3788957431 2.2880969001 0 0.7742333643 -2.0532907081 1.480678376 0 5.6605644812 -0.6621992253 0.3258070525 0 4.7199521431 0.2513541925 1.5222873642 0 5.7045994566 1.1077196079 0.3207132225 0 3.4488475246 0.3420301906 -2.6044846051 0 4.8128874761 1.3520196112 -2.0942154469 0 5.0101436144 -0.4031118435 -2.1979930717 0 -1.0820036431 0.1009713767 0.8890312745 0 -0.3461588543 1.5772907352 0.277969748 0 -2.1144980641 -0.316107511 -1.3515822432 0 -1.3861857007 1.1690944146 -1.9599692171 0 3.1810512093 -4.0751442118 1.5059834644 0 1.0400217441 -2.9103996606 -1.9342075568 0 -4.0049669389 -0.2371657875 0.240564511 0 -2.2127109674 3.3836340534 -1.2033598329 0 1.1189631116 -5.8523720264 1.0510012653 0 -5.896738326 1.0619963287 1.1628756523 0 -4.1012921772 4.6900524614 -0.284154276 Gaussian 16 2-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/CONF255/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF255 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 2319.2730567289 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 -0.0596042962 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.047594 0.000000 12.754360 4.476261 0.000000 10.599851 2.275609 2.283611 0.000000 11.337748 4.245646 2.293338 2.370222 0.000000 11.219452 5.899169 4.311044 4.370054 2.218290 0.000000 9.192982 1.429359 3.707016 1.517779 2.951072 4.475889 0.000000 11.052113 2.340548 2.830697 1.505395 3.776941 5.826375 2.479349 0.000000 9.797159 1.428951 4.259055 2.325966 4.660555 6.486593 2.304465 1.535631 0.000000 8.267312 2.441348 4.514511 2.511664 3.446180 4.353106 1.539417 3.400421 3.012879 0.000000 9.265585 2.363711 4.252018 2.549814 2.983800 4.215321 1.521847 3.667002 3.583380 2.559674 0.000000 12.102020 3.079381 3.064946 2.498650 4.402342 6.599341 3.440738 1.534360 2.512958 4.687481 4.181736 0.000000 11.732228 3.646303 3.041344 2.520254 4.387853 6.283345 3.643891 1.527340 2.527155 4.093359 4.969464 2.543367 0.000000 6.760865 2.940947 5.995328 3.880522 4.786906 5.367753 2.569629 4.579354 3.744470 1.530254 3.139227 5.770416 5.348796 0.000000 11.576122 3.554945 1.229288 1.337050 1.447222 3.613457 2.576094 2.467578 3.616138 3.374680 3.118990 3.069123 3.062500 4.830739 0.000000 6.071113 4.364561 6.973363 5.032873 5.688649 5.838580 3.927777 5.706544 4.909633 2.536029 4.548415 7.042670 6.171219 1.539264 5.854566 0.000000 4.562924 5.299138 8.385976 6.349202 7.040708 7.077954 5.094689 6.943639 5.946117 3.880601 5.505635 8.196058 7.491592 2.525644 7.238922 1.508979 0.000000 11.957099 5.067050 3.058072 3.445974 1.384919 2.260211 3.844969 4.803204 5.677399 4.513124 3.325362 5.094558 5.569682 5.669550 2.508078 6.639278 7.875931 0.000000 10.907713 4.900893 3.318685 3.210613 1.367975 1.316166 3.496742 4.616456 5.315827 3.378819 3.627297 5.517729 4.991507 4.622035 2.524931 5.180533 6.552738 2.215168 0.000000 4.028075 6.167292 9.124529 7.161090 7.509536 7.223281 5.829070 7.934202 7.011159 4.706725 5.906697 9.112360 8.594336 3.359091 7.931401 2.530247 1.399577 8.153662 6.943868 0.000000 4.027954 5.691883 9.154781 7.026353 8.059806 8.320556 5.806294 7.354981 6.163294 4.700533 6.368680 8.579630 7.835726 3.348183 8.058125 2.530113 1.399661 8.966829 7.678145 2.402582 0.000000 11.854524 5.971071 4.175162 4.463857 2.187815 1.385908 4.631137 5.909131 6.664094 4.934968 4.030716 6.373700 6.572571 5.943956 3.586536 6.681342 7.859759 1.365435 2.151270 7.956572 9.076688 0.000000 2.734553 7.218548 10.444296 8.421161 8.836984 8.535622 7.034406 9.121338 8.083896 6.004074 7.031499 10.242980 9.820718 4.573199 9.243546 3.818664 2.436031 9.421016 8.307226 1.394229 2.788211 9.213374 0.000000 2.734549 6.812720 10.470987 8.305729 9.313755 9.491290 7.015379 8.617053 7.353006 5.999172 7.427720 9.767231 9.157301 4.565141 9.353594 3.818559 2.436108 10.139927 8.936139 2.788351 1.394140 10.205791 2.426873 0.000000 1.771275 7.484592 11.039235 8.912356 9.640070 9.566042 7.537931 9.406736 8.215076 6.535241 7.702406 10.522018 10.052024 5.048679 9.867594 4.299915 2.791652 10.324252 9.192914 2.396345 2.396250 10.247010 1.390610 1.390675 0.000000 10.123646 2.048674 4.987055 3.255950 5.602850 7.502992 3.234726 2.194131 1.088457 4.022552 4.313936 2.593225 3.078535 4.543240 4.486469 5.716945 6.594096 6.524608 6.352568 7.675465 6.630720 7.585118 8.638799 7.715705 8.638125 0.000000 9.313040 2.086142 4.748010 2.828967 5.024345 6.636891 2.701327 2.190728 1.094468 2.812747 4.137345 3.440194 2.600496 3.437807 4.076442 4.326825 5.378538 6.183684 5.424007 6.566910 5.502707 7.029366 7.646140 6.744570 7.703065 1.781702 0.000000 8.603598 3.362759 4.423627 2.834185 2.930548 3.386799 2.147008 4.011686 3.943935 1.090134 2.761548 5.260265 4.582486 2.151218 3.275054 2.766343 4.164635 3.961795 2.515030 4.776219 5.203445 4.139228 6.141797 6.482910 6.860761 4.992309 3.777790 0.000000 8.606335 2.750182 4.484722 2.614701 3.864216 4.880733 2.158955 3.143710 2.774356 1.093236 3.483898 4.608449 3.461235 2.158721 3.514471 2.745461 4.154975 5.104485 3.751616 5.192407 4.775644 5.580354 6.477031 6.144539 6.860618 3.798126 2.248338 1.753468 0.000000 8.448740 2.486455 5.302385 3.437282 4.042315 5.036765 2.128340 4.340856 3.887689 2.888369 1.090887 4.829576 5.686791 2.906088 4.172660 4.357087 5.045853 4.315984 4.544853 5.352432 5.836805 4.885746 6.345367 6.763077 6.970621 4.474615 4.387480 3.250430 3.868353 0.000000 10.200467 2.701067 3.996223 2.674458 3.086666 4.593401 2.159258 3.638753 3.795823 3.490955 1.090612 3.742840 5.041186 4.172003 3.055857 5.612550 6.560202 3.151582 4.052959 6.958643 7.361580 4.103456 8.040351 8.395035 8.683075 4.369265 4.568852 3.697798 4.286681 1.772746 0.000000 9.358264 3.322309 4.361168 3.007395 2.568794 3.297560 2.176462 4.357913 4.441658 2.733470 1.088453 4.965176 5.494384 3.348830 3.206254 4.533828 5.531111 2.744343 2.952736 5.761333 6.578506 3.148703 6.940128 7.638822 7.777859 5.274524 4.861001 2.494731 3.723541 1.765053 1.780640 0.000000 12.965286 3.949034 2.465124 2.791241 4.184199 6.396836 3.998451 2.182941 3.470453 5.234392 4.589010 1.089079 2.837723 6.461581 2.858145 7.697236 8.933490 4.747687 5.380593 9.797400 9.420999 6.066742 10.982432 10.644586 11.351456 3.664734 4.314622 5.621816 5.172179 5.384314 4.032936 5.210095 0.000000 11.755214 2.779862 3.606963 2.734630 4.505270 6.647785 3.278134 2.171899 2.687736 4.706741 3.683995 1.092467 3.486862 5.615282 3.383192 7.017106 8.056764 4.993030 5.685420 8.869532 8.458872 6.279294 9.934978 9.566433 10.235636 2.662809 3.756533 5.309509 4.854720 4.203523 3.088630 4.569663 1.775076 0.000000 12.499157 3.657845 3.952811 3.436701 5.449948 7.638332 4.287203 2.153336 2.800595 5.426602 5.125850 1.092814 2.747761 6.408272 4.074644 7.631750 8.724776 6.179272 6.513647 9.728919 8.952303 7.455613 10.807986 10.107340 10.961836 2.498724 3.632477 6.102157 5.208962 5.661166 4.718045 5.970428 1.770474 1.773886 0.000000 11.167002 3.809110 3.437399 2.703552 4.351808 5.971276 3.611750 2.169407 2.793541 3.631961 5.042416 3.490041 1.092363 4.876328 3.251796 5.470921 6.833440 5.663108 4.655477 7.965806 7.200722 6.484609 9.217381 8.557952 9.458841 3.537272 2.464360 4.050835 2.806967 5.730023 5.332121 5.438720 3.806150 4.319048 3.772463 0.000000 11.995087 4.067689 4.013757 3.440815 5.453040 7.364900 4.392335 2.144184 2.725842 4.835354 5.742074 2.822801 1.093472 5.920067 4.100751 6.714801 7.934477 6.602259 6.069873 9.120018 8.097026 7.640203 10.276316 9.370776 10.368705 2.917083 2.726008 5.459356 4.130850 6.344373 5.782129 6.378615 3.260697 3.781427 2.585868 1.772303 0.000000 12.688810 4.463371 2.512182 2.895243 4.296085 6.203324 4.266854 2.178680 3.484337 4.793224 5.434437 2.759958 1.089353 6.167851 2.956935 6.979058 8.361467 5.390851 4.962011 9.405135 8.797592 6.416712 10.675092 10.138360 10.985833 4.001153 3.666498 5.094169 4.234626 6.276764 5.377086 5.847961 2.619111 3.788538 3.018073 1.777109 1.769228 0.000000 6.574165 3.288620 6.323344 4.273504 4.846040 5.233470 2.827629 5.145204 4.382392 2.169092 2.821131 6.163000 6.097497 1.094273 5.107826 2.157453 2.742701 5.486733 4.712670 3.123840 3.725008 5.664101 4.272882 4.734655 4.940357 5.126618 4.290589 2.497329 3.068217 2.347240 3.871751 2.904567 6.808956 5.838349 6.884367 5.726375 6.724182 6.848217 0.000000 6.586467 2.602980 6.352142 4.108128 5.452793 6.310082 2.802187 4.473303 3.329257 2.163031 3.492498 5.580041 5.293346 1.093718 5.249417 2.161002 2.751986 6.347825 5.478282 3.748722 3.117391 6.784308 4.756950 4.272055 4.952384 3.927528 3.005964 3.057554 2.521949 3.098318 4.395234 3.985337 6.410798 5.382557 6.069102 4.923056 5.682761 6.224336 1.759086 0.000000 6.535159 4.941635 6.906655 5.196111 5.387758 5.154659 4.203841 6.083710 5.525734 2.754634 4.673674 7.432851 6.492691 2.161611 5.791365 1.094555 2.141698 6.278230 4.655575 2.672235 3.376382 6.118130 4.047384 4.547872 4.792450 6.433714 4.999525 2.534485 3.054134 4.618715 5.752013 4.402758 7.961470 7.435782 8.121708 5.740533 7.163995 7.175270 2.502069 3.060624 0.000000 6.535765 4.517593 6.942631 5.068749 5.948733 6.253959 4.192424 5.533782 4.738098 2.755873 5.111863 6.963435 5.751677 2.160880 5.925761 1.094631 2.142010 7.052011 5.438924 3.373065 2.677314 7.176454 4.545632 4.050962 4.793022 5.528509 3.955845 3.095626 2.511866 5.044555 6.121861 5.185483 7.631192 7.088955 7.448793 4.947422 6.203224 6.591018 3.057813 2.501330 1.762498 0.000000 12.500690 5.165064 3.130371 3.675435 2.155151 3.321345 4.147506 4.855106 5.782607 5.105831 3.487128 4.814795 5.753141 6.225764 2.791391 7.347777 8.536330 1.077194 3.238329 8.827181 9.560939 2.242240 10.047119 10.703912 10.905335 6.496950 6.450284 4.730705 5.707280 4.439958 2.970302 3.143454 4.380525 4.592066 5.885171 6.039792 6.714047 5.527101 5.999517 6.774898 7.094990 7.770104 0.000000 10.573628 4.899982 3.593897 3.277043 2.143858 2.139916 3.563759 4.524670 5.128019 3.066527 4.068025 5.654335 4.649568 4.333535 2.831919 4.659672 6.101953 3.242152 1.077547 6.625639 7.169693 3.203299 8.016156 8.475803 8.826596 6.203956 5.025260 2.197600 3.178773 4.908552 4.641580 3.530825 5.613509 5.957007 6.556541 4.102440 5.694588 4.702972 4.641339 5.191781 4.125627 4.746516 4.216106 0.000000 4.876814 6.250824 8.794272 6.979368 6.992376 6.458516 5.687077 7.930280 7.180748 4.588087 5.592620 9.086971 8.621258 3.438424 7.594046 2.732408 2.152967 7.526619 6.340822 1.084907 3.388957 7.190492 2.142320 3.873233 3.377196 7.936937 6.820372 4.428692 5.201350 5.124813 6.643241 5.260888 9.675248 8.832082 9.802593 7.999320 9.259118 9.340574 3.013065 4.084180 2.472860 3.698369 8.244405 6.109642 0.000000 4.876732 5.385868 8.850294 6.730489 8.012059 8.495251 5.645481 6.861266 5.623017 4.576801 6.434831 8.108356 7.215905 3.419504 7.828729 2.732113 2.153039 9.028409 7.705737 3.388960 1.084951 9.261447 3.873136 2.142243 3.377155 6.025585 4.856108 5.217944 4.431195 5.995431 7.378353 6.759146 8.983072 8.080974 8.377732 6.577823 7.367504 8.215739 4.053699 2.990189 3.704012 2.481892 9.595133 7.122448 4.290372 0.000000 12.332812 6.863451 5.121907 5.476770 3.242606 2.158138 5.558521 6.913851 7.643064 5.873944 4.765319 7.278191 7.624253 6.754946 4.605203 7.463517 8.543219 2.197951 3.176414 8.488880 9.806370 1.078429 9.681123 10.866071 10.790250 8.533217 8.042883 5.062509 6.583116 5.511779 4.768089 3.838812 6.934691 7.102444 8.366855 7.560526 8.685662 7.442559 6.349235 7.612099 6.846744 8.040069 2.760028 4.192005 7.644737 10.074026 0.000000 2.873073 7.999688 11.097590 9.139322 9.351197 8.860894 7.735870 9.936941 8.955878 6.759793 7.558697 11.014926 10.690961 5.375928 9.882302 4.686957 3.417243 9.811232 8.784193 2.157892 3.871003 9.492999 1.082797 3.406707 2.153719 9.527237 8.580967 6.788647 7.321927 6.848897 8.541517 7.369388 11.715152 10.653658 11.631955 10.102046 11.197716 11.506609 4.917340 5.644247 4.746263 5.487141 10.436197 8.572660 2.473313 4.955919 9.850943 0.000000 2.872769 7.342712 11.142437 8.950658 10.138088 10.442096 7.705624 9.105240 7.760737 6.752414 8.203009 10.221315 9.591747 5.364120 10.064434 4.686982 3.417453 11.008101 9.817187 3.871144 2.158038 11.147269 3.406596 1.082800 2.153621 8.002136 7.117345 7.329267 6.795663 7.524197 9.126450 8.506354 11.149551 10.038906 10.457269 9.016310 9.689241 10.612321 5.617129 4.909816 5.490755 4.751558 11.535415 9.323232 4.956015 2.473541 11.839612 4.298874 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3820691 0.0804023 0.0709890 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= 1.07D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 8.76D-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= 1314 1314 1314 1314 1314 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77756607626 -1513.84541573911 -0.067849662850 -1513.84536764739 0.000048091725 -1513.84573205117 -0.000364403781 -1513.84577791543 -0.000045864266 -1513.84578228767 -0.000004372235 -1513.84578286678 -0.000000579111 -1513.84578290316 -0.000000036385 -1513.84578290882 -0.000000005652 -1513.84578290900 -0.000000000188 -1513.84578290909 -0.000000000085 -1513.84578290890 0.000000000190 -1513.84578291 12 1.507762780682e+03 -8.182283261995e+03 2.841449378467e+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. PT56534.300S Thu Dec 2 18:55:15 2021 GINC-CIBELES2-322 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF255 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8457829 RMSD=2.569e-09 Dipole=0.9616126,1.8330378,-0.030143 Quadrupole=-8.7228523,-6.5220368,15.2448891,23.0325554,5.861813,-16.2098466 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.4549036466 3.8803012854 1.1502846464 0 2.0979020001 0.9393713906 0.9065625703 0 4.4364256841 -2.446889077 -0.8545336656 0 2.9317396665 -0.8460103535 -0.2316482498 0 2.3377072147 -3.140556991 -0.2433006607 0 0.6953918353 -4.578361106 -0.6386856178 0 1.6765064927 -0.3530394652 0.4647868049 0 3.8743222749 0.3017105445 -0.4775920212 0 2.9601763368 1.4759758178 -0.0986432623 0 0.5163118378 -0.2300707157 -0.5395202753 0 1.3134905513 -1.1378492713 1.7171086616 0 5.0663355982 0.2362589268 0.4862971032 0 4.3127496873 0.3922846084 -1.9378475924 0 -0.672867388 0.5737435548 -0.0090370877 0 3.3223520891 -2.1033060016 -0.4647404342 0 -1.7889527483 0.6882423596 -1.0628757285 0 -2.968809276 1.4766482321 -0.5496788747 0 2.42713994 -4.1141461272 0.7375801379 0 1.2886077176 -3.4790654894 -1.0533370846 0 -4.0186681269 0.841301917 0.123334381 0 -3.0149306971 2.8689888051 -0.6849946161 0 1.3976303508 -4.9757134066 0.4881300672 0 -5.0887536885 1.5655274708 0.64705952 0 -4.0748788869 3.6136516377 -0.1696163672 0 -5.1003788871 2.9474847863 0.4926132857 0 3.5125470494 2.3070077391 0.3361107166 0 2.3824503224 1.8326284942 -0.9570666936 0 0.1825190667 -1.2345270159 -0.8003707149 0 0.8886648247 0.2290302708 -1.4591636435 0 0.6659856513 -0.5105229424 2.3313021562 0 2.210877383 -1.3788957431 2.2880969001 0 0.7742333643 -2.0532907081 1.480678376 0 5.6605644812 -0.6621992253 0.3258070525 0 4.7199521431 0.2513541925 1.5222873642 0 5.7045994566 1.1077196079 0.3207132225 0 3.4488475246 0.3420301906 -2.6044846051 0 4.8128874761 1.3520196112 -2.0942154469 0 5.0101436144 -0.4031118435 -2.1979930717 0 -1.0820036431 0.1009713767 0.8890312745 0 -0.3461588543 1.5772907352 0.277969748 0 -2.1144980641 -0.316107511 -1.3515822432 0 -1.3861857007 1.1690944146 -1.9599692171 0 3.1810512093 -4.0751442118 1.5059834644 0 1.0400217441 -2.9103996606 -1.9342075568 0 -4.0049669389 -0.2371657875 0.240564511 0 -2.2127109674 3.3836340534 -1.2033598329 0 1.1189631116 -5.8523720264 1.0510012653 0 -5.896738326 1.0619963287 1.1628756523 0 -4.1012921772 4.6900524614 -0.284154276