Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization ipconazole_RSR CONF263 water EM64L-G16RevC.01 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616883/Gau-26281.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616883/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF263/opt #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 ipconazole_RSR CONF263 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7346 1.4136 0.963 1.3368 1.4472 1.3326 1.3086 1.3129 1.3454 1.5455 1.5468 1.5256 1.5421 1.5386 1.0969 1.5333 1.5282 1.0967 1.5395 1.0928 1.0894 1.0894 1.0936 1.5272 1.5291 1.0918 1.0913 1.0879 1.5028 1.0935 1.0915 1.0882 1.0929 1.0918 1.092 1.0914 1.092 1.3936 1.3916 1.077 1.3861 1.0836 1.3881 1.0832 1.3867 1.0816 1.3847 1.0816 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.6441 121.9923 109.5516 128.4164 102.4847 101.984 113.3677 110.3861 106.6234 100.9978 115.5679 109.8172 103.3966 120.9736 104.4978 114.5576 106.691 105.5865 103.3503 115.3108 107.2265 113.6699 108.5531 108.3626 106.19 111.4118 110.6863 110.7746 111.8853 105.985 105.7378 111.5339 110.1707 112.3896 110.8394 106.2398 116.4244 109.1253 107.6431 109.4245 107.2461 106.5104 114.9342 107.4893 107.1165 109.9276 109.8986 107.1532 111.5721 110.2236 109.6161 108.9977 109.4788 106.8328 112.8282 112.492 109.5645 108.1724 106.8983 106.5479 111.914 110.5901 111.8271 107.1871 107.6625 107.4281 120.6388 121.232 118.1106 110.632 123.3111 126.0433 121.4066 119.8111 118.7819 121.4199 119.749 118.8309 119.0654 120.2838 120.6506 119.0537 120.2353 120.711 115.3468 121.4823 123.1695 119.498 119.5584 120.9434 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 -37.1725 75.3018 -165.4628 -177.7391 0.1496 107.6002 -129.6771 -14.8054 -69.8603 52.8625 167.7342 0.0343 178.7668 177.7489 -3.5186 -0.2935 -179.8617 -0.1963 -178.8862 0.3135 179.8736 76.06 -53.8246 -172.4376 -42.0092 -171.8939 69.4931 -160.4227 69.6926 -48.9204 -76.5899 48.0674 168.8302 43.6267 168.284 -70.9532 166.131 -69.2117 51.5511 59.4265 -61.978 -179.6791 -67.5656 171.0299 53.3289 179.0311 57.6266 -60.0744 24.8725 -95.8295 146.5085 158.5407 37.8387 -79.8232 -85.0091 154.2889 36.6269 58.0601 -177.5109 -62.3014 -66.7856 57.6434 172.8529 176.1307 -59.4403 55.7692 -28.5748 -151.0293 91.245 -154.2923 83.2532 -34.4725 85.0478 -37.4066 -155.1324 -179.2122 59.5428 -57.7743 -60.1217 178.6333 61.3162 60.6451 -60.5998 -177.9169 2.2873 124.1934 -117.0923 123.3998 -114.6941 4.0203 -118.5789 3.3272 122.0415 -66.8403 55.8794 174.1933 168.8838 -68.3965 49.9174 53.7333 176.453 -65.2331 -69.8684 170.7011 51.0233 58.5741 -60.8565 179.4658 174.195 54.7644 -64.9133 -74.9957 103.4011 46.9593 -134.6439 163.4868 -18.1164 178.2633 -1.9701 -0.1826 179.584 -178.2477 1.9067 0.1884 -179.6572 0.0019 179.8136 -179.767 0.0446 -0.0134 -179.9322 179.8336 -0.0852 -179.9935 0.1808 0.1956 -179.6301 179.9992 -0.1752 -0.0824 179.7432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 681 A 658 A 1037 681 2087.4969058572 47 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= 658 RedAO= T EigKep= 1.16D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.26D-07 NBFU= 656 Berny optimization. local minimum Step number 15 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00181 0.00381 0.00387 0.00408 0.00584 0.00623 0.00839 0.01125 0.01310 0.01598 0.01780 0.02186 0.02212 0.02221 0.02228 0.02248 0.02266 0.02269 0.02274 0.02277 0.02287 0.02645 0.02657 0.03105 0.03328 0.03635 0.03867 0.03970 0.04188 0.04266 0.04429 0.04443 0.04945 0.05110 0.05268 0.05357 0.05384 0.05470 0.05494 0.05549 0.05575 0.05636 0.05710 0.05782 0.05889 0.06509 0.07176 0.07327 0.07477 0.08116 0.09270 0.09934 0.10213 0.12144 0.12795 0.13264 0.15270 0.15738 0.15824 0.15960 0.15999 0.16000 0.16000 0.16000 0.16006 0.16009 0.16025 0.16049 0.16075 0.16302 0.16492 0.17768 0.18456 0.19664 0.20414 0.21523 0.22001 0.22298 0.23143 0.23408 0.24511 0.24922 0.24995 0.25216 0.25650 0.26722 0.27150 0.28093 0.28831 0.29161 0.29552 0.29653 0.29828 0.31034 0.32528 0.32878 0.34029 0.34040 0.34309 0.34395 0.34405 0.34487 0.34588 0.34607 0.34625 0.34653 0.34663 0.34696 0.34861 0.34907 0.35005 0.35312 0.35564 0.35614 0.35785 0.35806 0.35861 0.36220 0.36525 0.38706 0.39991 0.43098 0.43289 0.46773 0.47644 0.47861 0.48801 0.49227 0.51128 0.53401 0.54866 0.56775 0.60311 0.64208 -1.66605566e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.92960 1.86436 2.02584 1.90278 1.87993 1.91573 1.87246 1.85960 2.00348 1.87815 1.85882 1.90695 1.91777 1.89553 1.95113 1.91456 1.90362 1.90186 1.91602 1.87511 1.95600 1.95278 1.91248 1.88830 1.87853 1.87240 1.94337 1.92777 1.94485 1.87805 1.88317 1.88408 2.10125 2.11778 2.06355 1.92785 2.14467 2.21061 2.11890 2.08650 2.07778 2.11832 2.08756 2.07731 2.07228 2.10701 2.10389 2.07271 2.10580 2.10468 2.00287 2.12489 2.15540 2.08041 2.08217 2.12061 -0.77117 1.21199 -2.99497 -3.08028 -0.00316 1.90844 -2.24792 -0.21800 -1.15500 0.97182 3.00174 0.00597 3.13746 3.07696 -0.07473 -0.00059 -3.13543 -0.00586 -3.13688 0.00402 3.13872 1.43023 -0.84681 -2.89976 -0.64333 -2.92037 1.30986 -2.72471 1.28144 -0.77151 -1.35495 0.83350 2.93343 0.75756 2.94601 -1.23724 2.90387 -1.19087 0.90907 1.19543 -0.91567 -2.99367 -1.00912 -3.12022 1.08496 -3.00729 1.16479 -0.91321 0.29257 -1.81301 2.41010 2.62940 0.52381 -1.53625 -1.61846 2.55914 0.49908 1.06205 -3.04764 -1.03639 -1.13562 1.03787 3.04912 3.09804 -1.01165 0.99960 -0.58247 -2.73223 1.49193 -2.78175 1.35167 -0.70735 1.38691 -0.76285 -2.82188 3.10937 0.99765 -1.05169 -1.09051 3.08095 1.03161 1.02633 -1.08539 -3.13473 0.17910 2.31471 -1.87983 2.29056 -1.85702 0.23163 -1.91952 0.21609 2.30474 -1.19232 0.93227 3.00671 2.92404 -1.23455 0.83989 0.91014 3.03474 -1.17401 -1.19711 3.00051 0.90641 1.03970 -1.04586 -3.13997 3.06175 0.97619 -1.11791 -1.36401 1.73981 0.75507 -2.42429 2.80422 -0.37514 3.10449 -0.03765 -0.00049 3.14055 -3.10363 0.03682 0.00099 3.14144 -0.00170 3.13802 3.14044 -0.00302 0.00072 -3.14092 -3.13974 0.00181 -3.14093 0.00350 0.00253 -3.13624 3.14141 -0.00301 -0.00013 3.13863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001452 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.256509e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7715 1.4425 0.9646 1.3625 1.4626 1.3419 1.3224 1.3298 1.361 1.5568 1.5552 1.5302 1.5569 1.5496 1.0962 1.5382 1.5367 1.0963 1.5465 1.0919 1.0912 1.0911 1.0955 1.5368 1.5387 1.0919 1.0904 1.0877 1.5107 1.0937 1.0924 1.0899 1.0946 1.0947 1.0944 1.0942 1.0947 1.4003 1.3985 1.0767 1.3932 1.085 1.395 1.0845 1.3913 1.0828 1.3898 1.0829 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.4609 121.5597 109.4277 128.8896 102.7325 102.6247 113.6854 110.5234 105.3332 101.7056 115.4906 110.1577 104.4375 120.4849 103.6612 114.5279 106.9929 105.5722 103.1372 115.3263 106.601 114.3648 108.6034 108.3622 106.4747 111.2011 110.0811 110.6766 111.7698 106.7005 105.4859 111.7414 109.2323 113.0089 110.558 106.8207 116.0721 109.0213 107.712 109.764 107.284 106.5472 114.7902 107.6091 106.5022 109.2604 109.8792 108.6087 111.7918 109.6951 109.0692 108.9681 109.7799 107.4373 112.0699 111.8859 109.577 108.1915 107.6319 107.2811 111.3465 110.4528 111.431 107.6049 107.8984 107.9503 120.3937 121.3395 118.2326 110.4579 122.8792 126.6599 121.4041 119.5477 119.0481 121.3708 119.6077 119.0214 118.7329 120.7228 120.5442 118.7573 120.6544 120.5884 114.756 121.7475 123.4952 119.199 119.2988 121.502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 -44.167 69.4596 -171.5813 -176.488 -0.1813 109.3448 -128.7984 -12.49 -66.1788 55.6779 171.9863 0.3496 179.7638 176.3058 -4.28 -0.0417 -179.6437 -0.3474 -179.7342 0.2424 179.8366 81.9497 -48.5164 -166.1406 -36.8571 -167.3233 75.0526 -156.1097 73.4242 -44.2 -77.6327 47.7569 168.0733 43.4057 168.7953 -70.8883 166.3784 -68.232 52.0844 68.498 -52.4572 -171.5211 -57.8145 -178.7697 62.1663 -172.2991 66.7457 -52.3182 16.7582 -103.8826 138.084 150.6498 30.009 -88.0244 -92.7348 146.6244 28.591 60.8482 -174.619 -59.3831 -65.071 59.4618 174.6977 177.5 -57.9673 57.2687 -33.377 -156.5486 85.477 -159.3863 77.4422 -40.5323 79.4605 -43.7111 -161.6855 178.1531 57.161 -60.2583 -62.4822 176.5256 59.1063 58.804 -62.1881 -179.6074 10.2673 132.6281 -107.6997 131.2447 -106.3945 13.2777 -109.9745 12.3863 132.0585 -68.326 53.4038 172.2615 167.5239 -70.7462 48.1115 52.1357 173.8656 -67.2767 -68.5898 171.9162 51.9329 59.5699 -59.9241 -179.9074 175.4253 55.9313 -64.052 -78.18 99.6551 43.2333 -138.9317 160.6423 -21.5226 177.8741 -2.1575 -0.0271 179.9412 -177.8246 2.1106 0.0559 179.9911 -0.0977 179.7957 179.9338 -0.1728 0.0413 -179.9613 -179.8943 0.1031 -179.9627 0.1996 0.1436 -179.694 179.9906 -0.172 -0.0068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0587743654 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.740019 0.000000 10.279238 2.863706 0.000000 11.150321 4.027998 1.336752 0.000000 12.308600 4.155823 2.175414 2.242760 0.000000 8.247185 1.413619 2.506674 3.461166 4.354598 0.000000 8.818802 2.473876 3.181936 3.649545 4.799963 1.545523 0.000000 6.711050 2.431949 3.838605 4.750977 5.818864 1.546823 2.386093 0.000000 8.052778 3.010832 4.606429 5.185313 6.176721 2.423006 1.542059 2.449831 0.000000 6.629318 2.965215 4.910767 5.729738 6.703445 2.416411 2.464117 1.533320 1.539503 0.000000 10.338111 3.130812 3.274199 3.397359 4.245621 2.683945 1.538610 3.865472 2.591801 3.848567 0.000000 8.841071 2.357899 1.447207 2.435405 3.583270 1.525596 2.598323 2.513993 3.820244 3.780261 3.368791 0.000000 6.023110 2.909933 4.478728 5.583777 6.354221 2.597901 3.813071 1.528155 3.803675 2.562756 5.194705 3.153568 0.000000 10.993282 3.031733 3.761302 4.110053 4.128521 3.284976 2.606003 4.554580 3.240410 4.401576 1.527250 4.082098 5.646273 0.000000 10.853864 4.537897 4.648389 4.488274 5.523875 3.963062 2.499457 4.838571 3.011747 4.494239 1.529141 4.685885 6.295043 2.494813 0.000000 4.520660 4.320469 5.889624 6.909611 7.832629 3.916050 4.869014 2.506511 4.521991 3.039720 6.351827 4.498204 1.502849 6.890122 7.256184 0.000000 11.052281 2.988728 1.332575 2.180578 1.312905 3.244422 3.995568 4.645400 5.293057 5.609017 3.819913 2.503360 5.070000 3.777021 5.269202 6.557082 0.000000 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6.296255 5.443103 7.124124 3.602767 3.704435 2.685158 3.871807 3.791824 2.377311 3.654536 3.463226 4.082300 3.778548 2.791463 0.000000 11.023362 2.468418 3.472074 4.256748 3.607804 3.133162 2.970193 4.478569 3.748267 4.507821 2.192722 3.835246 5.333895 1.089853 3.472343 6.696776 3.014882 7.663721 7.243525 8.932573 8.572417 4.258241 9.316817 3.897444 5.187444 3.424438 4.616523 5.565456 4.430408 2.443440 4.376671 4.702938 5.607140 5.015852 2.336826 0.000000 10.622650 3.197159 4.729406 5.378130 5.193908 3.580628 2.859828 4.516574 2.917002 3.949954 2.194071 4.742037 5.569969 1.094624 2.869745 6.686102 4.613213 7.690063 7.006999 8.809777 8.215170 5.579964 9.024372 3.846787 5.214354 2.178179 3.637527 4.864504 3.831386 3.061683 5.405856 5.421170 6.137302 5.276138 2.591720 1.769424 0.000000 12.081319 4.055773 4.520773 4.855008 4.295419 4.341375 3.539318 5.609014 4.166502 5.356822 2.165024 5.053807 6.720076 1.094677 2.653584 7.974963 4.170875 8.860174 8.485387 10.064914 9.734422 4.681062 10.442082 4.283219 6.147988 3.675190 4.720923 6.291765 5.413318 2.506771 5.806536 5.705910 7.071856 6.513852 3.791936 1.763190 1.763074 0.000000 10.731962 4.832917 5.338779 5.406831 6.040733 4.339067 2.838892 5.002973 2.778788 4.323074 2.188951 5.323192 6.455518 2.770029 1.094435 7.312406 5.727305 7.947837 7.783333 8.924469 8.777535 5.809503 9.288311 3.138372 5.184353 2.531040 2.605076 4.858253 4.781850 3.052154 6.296067 5.504999 7.021027 6.592096 4.481900 3.818555 2.690650 2.953182 0.000000 12.083095 5.262097 4.947172 4.713578 5.083025 4.833800 3.472395 5.880115 4.092421 5.582183 2.177521 5.405854 7.300186 2.759302 1.094178 8.359479 5.152844 8.941591 9.008493 10.040537 10.101715 4.777859 10.559526 3.630778 6.011029 3.953655 4.081646 6.259082 6.052350 2.434431 6.417830 5.611995 7.649985 7.440406 5.128886 3.703702 3.252010 2.443275 1.766179 0.000000 10.782892 5.055378 4.608286 4.297657 5.422348 4.181927 2.704751 4.923606 3.288766 4.703574 2.190179 4.715984 6.436535 3.481493 1.094661 7.319909 5.261032 7.694886 8.066200 8.714809 9.048413 4.821304 9.326770 2.394349 4.784822 3.593686 2.981627 5.195667 5.440627 2.502317 5.791803 4.621566 6.783342 6.809762 5.035988 4.336774 3.860365 3.686467 1.769875 1.770250 0.000000 11.074761 2.665072 2.128034 3.233399 2.153457 3.297813 4.112643 4.682973 5.329772 5.534520 3.927175 2.855223 5.005044 3.737829 5.407906 6.514223 1.076708 7.286015 7.375559 8.670936 8.748653 3.155578 9.304038 4.662585 5.250237 5.484661 6.236160 6.575145 5.558892 3.453098 2.846815 3.846969 4.709778 4.784433 3.377682 2.816686 4.490351 4.277607 6.070881 5.680140 5.882933 0.000000 4.876178 5.341007 5.829944 6.464401 8.002372 4.464688 5.363048 3.246179 5.401583 4.265781 6.854384 4.420529 2.723808 7.712286 7.691370 2.153295 6.886711 1.085006 3.388131 2.141509 3.872477 7.710022 3.377062 5.092783 2.716318 6.337326 5.659528 4.071879 4.820882 7.021166 4.189192 3.974512 2.553728 3.740489 5.780183 7.570553 7.759117 8.746977 7.878047 8.698619 7.394185 6.947717 0.000000 4.877200 4.692956 7.074175 8.175567 8.863077 4.795910 5.627007 3.599833 4.873463 3.382650 6.918863 5.770938 2.742426 6.990387 7.840613 2.151873 7.571644 3.388305 1.084458 3.872603 2.142429 9.119874 3.376579 6.124007 4.255144 5.140336 5.484103 3.281551 2.824200 7.548718 5.516741 6.092097 3.637071 2.420091 4.465119 6.793299 6.503188 8.057352 7.579582 8.821824 8.070541 7.116440 4.289490 0.000000 2.872163 7.507748 8.270165 8.847718 10.452861 6.685313 7.378060 5.257705 7.028102 5.778345 8.920935 6.849447 4.683151 9.768101 9.554421 3.417735 9.332010 2.157467 3.870941 1.082776 3.405994 10.121061 2.153915 7.081620 4.747882 7.904068 7.066062 5.162254 6.234083 9.227903 6.642878 6.365318 4.781144 5.516781 7.766646 9.729065 9.640473 10.814358 9.556129 10.617434 9.189684 9.354312 2.473230 4.955360 0.000000 2.873795 7.060211 9.191352 10.167538 11.126765 6.910910 7.571632 5.483024 6.628789 5.158476 8.969801 7.791221 4.694023 9.206818 9.674066 3.416835 9.849263 3.870346 2.158483 3.406609 1.082856 11.234152 2.153067 7.856597 5.769331 6.977831 6.924651 4.562111 4.853686 9.635489 7.552566 7.866005 5.439039 4.720687 6.842047 9.135498 8.658719 10.262587 9.309780 10.717692 9.742094 9.480586 4.955321 2.473291 4.298503 0.000000 13.169951 5.802740 3.137484 2.100895 2.153326 5.387532 5.248248 6.749471 6.780378 7.574917 4.551528 4.490081 7.642828 5.236440 5.168829 8.964704 3.142797 9.242235 10.098524 10.553405 11.319662 1.078797 11.505299 5.036539 6.679111 7.165148 7.146439 8.409310 8.112368 3.460132 5.114991 4.596158 7.263203 7.927660 6.437561 5.081757 6.307501 5.209674 6.246261 4.996003 5.114042 4.169276 8.549989 10.134412 10.922745 12.205047 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5648789 0.0955315 0.0891700 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= 668 668 668 668 668 MxSgAt= 47 MxSgA2= 47. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2073.5697492111 47 47 47 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 -0.0586578453 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 681 A 658 A 658 1037 681 89 89 2071.2139912611 47 47 47 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 -0.0585182693 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 681 A 658 A 658 1037 681 89 89 2076.5579969129 47 47 47 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 -0.0593650269 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 681 A 658 A 658 1037 681 89 89 2073.8677415596 47 47 47 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 -0.0588310450 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 681 A 658 A 658 1037 681 89 89 2075.2309961991 47 47 47 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 -0.0589258474 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 681 A 658 A 658 1037 681 89 89 2075.0641567839 47 47 47 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 -0.0589162390 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 681 A 658 A 658 1037 681 89 89 2075.2162217657 47 47 47 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 -0.0589362677 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 681 A 658 A 658 1037 681 89 89 2075.1363669019 47 47 47 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 -0.0588996047 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 681 A 658 A 658 1037 681 89 89 2074.8921286127 47 47 47 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 -0.0588599662 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 681 A 658 A 658 1037 681 89 89 2074.7632056673 47 47 47 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 -0.0588526491 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 681 A 658 A 658 1037 681 89 89 2074.7486877936 47 47 47 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 -0.0588492157 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 681 A 658 A 658 1037 681 89 89 2074.7552238550 47 47 47 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 -0.0588492573 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 681 A 658 A 658 1037 681 89 89 2074.7576645785 47 47 47 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 -0.0588487292 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 681 A 658 A 658 1037 681 89 89 2074.7606820942 47 47 47 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 -0.0588483365 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= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 9.06D-07 NBFU= 657 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= 665 664 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75212010827 -1400.01809695459 -0.265976846317 -1400.36224169339 -0.344144738803 -1400.37866646516 -0.016424771770 -1400.38875898015 -0.010092514990 -1400.38915571009 -0.000396729939 -1400.38920478715 -0.000049077055 -1400.38920749155 -0.000002704402 -1400.38920772698 -0.000000235427 -1400.38920776502 -0.000000038041 -1400.38920776724 -0.000000002221 -1400.38920776746 -0.000000000218 -1400.38920776728 0.000000000181 -1400.38920776747 -0.000000000197 -1400.38920776746 0.000000000014 -1400.38920777 15 1.395741258442e+03 -7.453455004036e+03 2.569879591083e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. 8.28703088e-01 8.49373113e-01 4.99009991e-02 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 17 8 7 7 7 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 0.009072945 0.012453516 -0.002859000 -0.000185176 -0.005432710 0.014051162 0.008691028 0.006297077 0.004763629 -0.004600896 0.003536748 -0.017304764 -0.006956352 -0.011662258 0.007122339 0.001307651 0.002092497 -0.012495065 -0.002455483 0.000626758 -0.002500789 0.002907609 0.001283317 -0.002329235 -0.003458104 0.005055325 0.001014636 0.000550998 0.005283672 0.001461238 -0.000473589 -0.003020415 -0.001492869 0.007714176 0.002888740 -0.003294475 0.002354822 -0.003407984 0.001565915 -0.001665215 -0.002001110 0.004699140 -0.003923602 0.001870518 -0.002365443 -0.000099600 -0.002277104 0.001060079 0.008847279 0.003085359 0.013037258 -0.000487059 -0.003078916 -0.003933062 -0.001710101 -0.000266731 0.004647125 0.001705906 0.000012226 -0.004853807 0.000465280 0.002952068 0.004219089 -0.012373212 -0.010524513 -0.007391265 -0.004783897 -0.006328503 0.001364462 0.000626037 -0.000760331 0.000196149 -0.000011550 -0.000712351 0.000368584 -0.000009793 -0.001038406 0.000640154 -0.000580885 0.000393478 -0.000986458 0.000884802 0.000851771 -0.000811424 0.000350761 -0.000991413 0.000716230 0.000780489 -0.000671548 0.000109953 -0.000701092 0.000204968 0.001843901 -0.000939923 0.000584857 -0.000084623 -0.000054352 -0.000395235 -0.000818604 -0.001118390 0.000107826 0.000555838 -0.000270913 0.000670436 0.001526071 0.002043418 -0.000543770 0.000020958 0.001085335 0.001580346 0.000279815 -0.002162321 -0.000777274 -0.000486043 0.000348452 0.001276274 0.001252765 -0.001682475 -0.001348599 0.000247379 0.001014773 0.000483970 -0.001755011 0.000359082 0.001400354 -0.000500915 -0.000645081 -0.000900003 -0.000473997 -0.000703518 -0.000316073 0.000741905 0.000701395 0.000640645 -0.000800388 0.000554529 0.001039223 0.000418104 -0.000314187 -0.000216720 -0.000386641 0.017304764 0.004130797 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39358746934 -1400.39359218142 -0.000004712081 -1400.39359221680 -0.000000035383 -1400.39359222840 -0.000000011598 -1400.39359222995 -0.000000001553 -1400.39359223011 -0.000000000152 -1400.39359223016 -0.000000000050 -1400.39359223035 -0.000000000192 -1400.39359223 8 1.395091863275e+03 -7.427444742816e+03 2.557250254721e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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) PT166124S Sun Sep 5 00:51:47 2021 7.79247738e-01 8.54553403e-01 2.33487636e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3935922 6.455E-9 5.986E-6 -2.1786664,-15.2034537,17.38212,-21.6190861,-0.6939389,4.7744198 C01 [X(C18H24Cl1N3O1)] 0.0603971 1.0915457 0.4437174 -0.000002873 -0.000010207 -0.000005519 -0.000001431 -0.000006863 0.000012311 0.000008340 0.000010922 0.000000528 -0.000015614 -0.000001946 0.000000863 -0.000015379 0.000012775 0.000002945 0.000001116 0.000020265 -0.000017060 -0.000002425 -0.000009727 -0.000000949 0.000001834 -0.000013929 0.000005757 0.000001881 -0.000000227 0.000008942 -0.000002318 0.000000502 -0.000006643 0.000003716 0.000005011 0.000008549 -0.000019429 -0.000009227 0.000007762 -0.000005925 0.000002698 -0.000005963 0.000007138 0.000001170 -0.000005601 0.000004389 0.000000204 0.000007782 0.000000736 0.000000703 0.000002354 0.000007106 -0.000004002 0.000005053 0.000001749 -0.000002189 -0.000010328 -0.000000340 -0.000007387 -0.000001810 -0.000004823 -0.000010549 -0.000005224 0.000003615 -0.000002747 -0.000008228 0.000010542 -0.000007331 0.000002474 0.000014293 0.000018010 -0.000005228 -0.000002183 0.000001935 0.000001178 -0.000000850 -0.000001726 -0.000003241 -0.000000231 0.000002233 0.000001956 0.000000079 0.000002553 -0.000000921 0.000001212 0.000001043 0.000001215 0.000003750 0.000001514 0.000002659 -0.000001329 -0.000000815 0.000001723 0.000003890 0.000001138 -0.000004412 0.000002274 -0.000001054 -0.000001929 0.000001029 -0.000004091 -0.000001189 0.000002174 -0.000002684 0.000000050 0.000003254 0.000003738 -0.000001131 0.000000717 0.000003084 0.000004644 0.000000547 0.000006695 0.000004493 -0.000001672 0.000000727 0.000005148 -0.000001038 0.000004296 0.000003373 -0.000003562 0.000002121 0.000004100 -0.000003170 0.000002729 0.000001226 -0.000001370 -0.000002569 0.000002455 -0.000000749 -0.000002657 -0.000003849 0.000003821 0.000000259 -0.000002825 -0.000000128 -0.000003709 -0.000006584 0.000003400 -0.000002158 -0.000003190 -0.000005766 0.000001470 0.000002283 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization ipconazole_RSR CONF263 water EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization ipconazole_RSR CONF263 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 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 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/ipconazole_RSR/water/CONF263/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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7715 1.4425 0.9646 1.3625 1.4626 1.3419 1.3224 1.3298 1.361 1.5568 1.5552 1.5302 1.5569 1.5496 1.0962 1.5382 1.5367 1.0963 1.5465 1.0919 1.0912 1.0911 1.0955 1.5368 1.5387 1.0919 1.0904 1.0877 1.5107 1.0937 1.0924 1.0899 1.0946 1.0947 1.0944 1.0942 1.0947 1.4003 1.3985 1.0767 1.3932 1.085 1.395 1.0845 1.3913 1.0828 1.3898 1.0829 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.4609 121.5597 109.4277 128.8896 102.7325 102.6247 113.6854 110.5234 105.3332 101.7056 115.4906 110.1577 104.4375 120.4849 103.6612 114.5279 106.9929 105.5722 103.1372 115.3263 106.601 114.3648 108.6034 108.3622 106.4747 111.2011 110.0811 110.6766 111.7698 106.7005 105.4859 111.7414 109.2323 113.0089 110.558 106.8207 116.0721 109.0213 107.712 109.764 107.284 106.5472 114.7902 107.6091 106.5022 109.2604 109.8792 108.6087 111.7918 109.6951 109.0692 108.9681 109.7799 107.4373 112.0699 111.8859 109.577 108.1915 107.6319 107.2811 111.3465 110.4528 111.431 107.6049 107.8984 107.9503 120.3937 121.3395 118.2326 110.4579 122.8792 126.6599 121.4041 119.5477 119.0481 121.3708 119.6077 119.0214 118.7329 120.7228 120.5442 118.7573 120.6544 120.5884 114.756 121.7475 123.4952 119.199 119.2988 121.502 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D136 D137 D138 D139 D140 D141 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 20 -44.167 69.4596 -171.5813 -176.488 -0.1813 109.3448 -128.7984 -12.49 -66.1788 55.6779 171.9863 0.3496 179.7638 176.3058 -4.28 -0.0417 -179.6437 -0.3474 -179.7342 0.2424 179.8366 81.9497 -48.5164 -166.1406 -36.8571 -167.3233 75.0526 -156.1097 73.4242 -44.2 -77.6327 47.7569 168.0733 43.4057 168.7953 -70.8883 166.3784 -68.232 52.0844 68.498 -52.4572 -171.5211 -57.8145 -178.7697 62.1663 -172.2991 66.7457 -52.3182 16.7582 -103.8826 138.084 150.6498 30.009 -88.0244 -92.7348 146.6244 28.591 60.8482 -174.619 -59.3831 -65.071 59.4618 174.6977 177.5 -57.9673 57.2687 -33.377 -156.5486 85.477 -159.3863 77.4422 -40.5323 79.4605 -43.7111 -161.6855 178.1531 57.161 -60.2583 -62.4822 176.5256 59.1063 58.804 -62.1881 -179.6074 10.2673 132.6281 -107.6997 131.2447 -106.3945 13.2777 -109.9745 12.3863 132.0585 -68.326 53.4038 172.2615 167.5239 -70.7462 48.1115 52.1357 173.8656 -67.2767 -68.5898 171.9162 51.9329 59.5699 -59.9241 -179.9074 175.4253 55.9313 -64.052 -78.18 99.6551 43.2333 -138.9317 160.6423 -21.5226 177.8741 -2.1575 -0.0271 179.9412 -177.8246 2.1106 0.0559 179.9911 -0.0977 179.7957 179.9338 -0.1728 0.0413 -179.9613 -179.8943 0.1031 -179.9627 0.1996 0.1436 -179.694 179.9906 -0.172 -0.0068 179.8306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00199 0.00211 0.00285 0.00320 0.00330 0.00381 0.00749 0.00859 0.01041 0.01167 0.01577 0.01724 0.01747 0.01819 0.02021 0.02045 0.02237 0.02400 0.02539 0.02647 0.02859 0.02884 0.03509 0.03661 0.03850 0.03926 0.03957 0.04054 0.04178 0.04197 0.04261 0.04324 0.04394 0.04465 0.04525 0.04570 0.04629 0.04675 0.04797 0.04913 0.05128 0.05257 0.05506 0.05873 0.06060 0.06363 0.06556 0.07172 0.07338 0.07886 0.08579 0.08764 0.09426 0.10929 0.11142 0.11402 0.11731 0.11793 0.11889 0.11938 0.12072 0.12472 0.12525 0.12887 0.13130 0.14094 0.14293 0.14890 0.14958 0.15445 0.16387 0.16919 0.17565 0.17892 0.18383 0.18740 0.18968 0.19304 0.19373 0.20096 0.20372 0.21838 0.22043 0.22727 0.23197 0.24729 0.24974 0.25348 0.25957 0.26790 0.27076 0.28110 0.28790 0.29338 0.29495 0.30829 0.31570 0.31762 0.32357 0.32484 0.32519 0.32806 0.32868 0.32987 0.32994 0.33159 0.33201 0.33660 0.33731 0.33926 0.33942 0.33960 0.34200 0.34243 0.35128 0.35247 0.35418 0.35717 0.35999 0.36144 0.36532 0.37189 0.37870 0.40108 0.40882 0.41650 0.42263 0.46063 0.46181 0.46601 0.49049 0.50095 0.52219 0.55097 Angle between quadratic step and forces= 74.79 degrees. 1 2 0.00025534 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 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 D136 D137 D138 D139 D140 D141 3.34764 2.72589 1.82288 2.57481 2.76385 2.53573 2.49894 2.51293 2.57198 2.94199 2.93882 2.89163 2.94204 2.92839 2.07154 2.90679 2.90401 2.07169 2.92239 2.06342 2.06206 2.06179 2.07012 2.90407 2.90779 2.06340 2.06051 2.05541 2.85476 2.06689 2.06431 2.05952 2.06854 2.06864 2.06818 2.06770 2.06861 2.64623 2.64284 2.03468 2.63271 2.05036 2.63621 2.04933 2.62920 2.04615 2.62631 2.04630 2.03863 1.91045 2.12162 1.90987 2.24955 1.79302 1.79114 1.98418 1.92900 1.83841 1.77510 2.01569 1.92261 1.82278 2.10286 1.80923 1.99889 1.86738 1.84258 1.80008 2.01282 1.86054 1.99604 1.89549 1.89128 1.85833 1.94083 1.92128 1.93167 1.95075 1.86227 1.84108 1.95026 1.90646 1.97238 1.92960 1.86437 2.02584 1.90278 1.87993 1.91574 1.87246 1.85960 2.00347 1.87813 1.85881 1.90695 1.91775 1.89558 1.95113 1.91454 1.90362 1.90185 1.91602 1.87513 1.95599 1.95278 1.91248 1.88830 1.87853 1.87241 1.94336 1.92777 1.94484 1.87806 1.88318 1.88409 2.10127 2.11777 2.06355 1.92785 2.14465 2.21063 2.11890 2.08650 2.07778 2.11832 2.08755 2.07732 2.07228 2.10701 2.10389 2.07271 2.10582 2.10466 2.00287 2.12489 2.15540 2.08041 2.08216 2.12061 -0.77086 1.21230 -2.99466 -3.08030 -0.00316 1.90843 -2.24796 -0.21799 -1.15504 0.97176 3.00173 0.00610 3.13747 3.07712 -0.07470 -0.00073 -3.13537 -0.00606 -3.13695 0.00423 3.13874 1.43029 -0.84677 -2.89970 -0.64328 -2.92034 1.30992 -2.72463 1.28149 -0.77144 -1.35495 0.83352 2.93343 0.75757 2.94603 -1.23723 2.90385 -1.19087 0.90904 1.19552 -0.91555 -2.99361 -1.00905 -3.12012 1.08501 -3.00719 1.16493 -0.91313 0.29249 -1.81309 2.41002 2.62934 0.52376 -1.53632 -1.61853 2.55908 0.49901 1.06200 -3.04768 -1.03643 -1.13570 1.03780 3.04905 3.09796 -1.01172 0.99953 -0.58254 -2.73229 1.49185 -2.78182 1.35162 -0.70742 1.38685 -0.76290 -2.82194 3.10936 0.99765 -1.05171 -1.09052 3.08095 1.03160 1.02632 -1.08539 -3.13474 0.17920 2.31480 -1.87971 2.29065 -1.85693 0.23174 -1.91942 0.21618 2.30485 -1.19251 0.93207 3.00653 2.92384 -1.23475 0.83970 0.90994 3.03453 -1.17420 -1.19712 3.00050 0.90640 1.03969 -1.04587 -3.13998 3.06175 0.97619 -1.11792 -1.36450 1.73931 0.75456 -2.42482 2.80374 -0.37564 3.10449 -0.03766 -0.00047 3.14057 -3.10362 0.03684 0.00098 3.14144 -0.00170 3.13803 3.14044 -0.00302 0.00072 -3.14092 -3.13975 0.00180 -3.14094 0.00348 0.00251 -3.13625 3.14143 -0.00300 -0.00012 3.13864 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 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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 -0.00006 0.00006 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00000 -0.00008 0.00001 0.00001 0.00001 -0.00000 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0.00002 0.00004 0.00002 0.00001 0.00003 -0.00006 -0.00004 -0.00007 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 0.00040 0.00042 0.00039 0.00041 0.00043 0.00040 0.00042 0.00044 0.00041 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00033 0.00035 0.00035 0.00037 0.00031 0.00033 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00006 0.00000 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00006 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00000 -0.00008 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 -0.00045 -0.00042 -0.00042 0.00006 -0.00002 0.00004 0.00009 0.00002 0.00014 0.00018 0.00012 -0.00005 -0.00001 -0.00013 -0.00010 0.00009 -0.00002 0.00009 0.00006 -0.00011 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00003 -0.00005 -0.00004 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00002 -0.00003 -0.00001 -0.00018 -0.00024 -0.00014 -0.00013 -0.00019 -0.00010 -0.00019 -0.00025 -0.00016 0.00002 -0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00019 0.00016 0.00017 0.00021 0.00018 0.00019 0.00021 0.00018 0.00019 0.00007 0.00005 0.00009 0.00005 0.00003 0.00007 0.00006 0.00004 0.00007 0.00003 0.00002 0.00004 0.00003 0.00002 0.00004 0.00002 0.00001 0.00003 -0.00006 -0.00004 -0.00007 -0.00004 -0.00001 -0.00004 -0.00004 -0.00001 -0.00004 0.00040 0.00042 0.00039 0.00041 0.00043 0.00040 0.00042 0.00044 0.00041 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00033 0.00035 0.00035 0.00037 0.00031 0.00033 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 3.34757 2.72595 1.82288 2.57484 2.76381 2.53575 2.49892 2.51294 2.57198 2.94197 2.93876 2.89163 2.94205 2.92836 2.07154 2.90681 2.90400 2.07170 2.92239 2.06342 2.06207 2.06179 2.07013 2.90404 2.90779 2.06340 2.06052 2.05542 2.85477 2.06689 2.06432 2.05952 2.06855 2.06865 2.06819 2.06771 2.06862 2.64625 2.64282 2.03468 2.63270 2.05036 2.63623 2.04933 2.62923 2.04616 2.62631 2.04631 2.03864 1.91042 2.12162 1.90986 2.24955 1.79302 1.79115 1.98417 1.92899 1.83838 1.77514 2.01569 1.92263 1.82277 2.10284 1.80924 1.99890 1.86737 1.84260 1.80009 2.01285 1.86053 1.99602 1.89549 1.89128 1.85833 1.94084 1.92127 1.93169 1.95074 1.86227 1.84109 1.95027 1.90646 1.97238 1.92961 1.86434 2.02585 1.90279 1.87993 1.91572 1.87247 1.85960 2.00349 1.87817 1.85883 1.90696 1.91775 1.89550 1.95114 1.91455 1.90363 1.90185 1.91602 1.87510 1.95602 1.95277 1.91247 1.88830 1.87852 1.87240 1.94337 1.92778 1.94486 1.87805 1.88317 1.88407 2.10126 2.11779 2.06354 1.92785 2.14468 2.21061 2.11890 2.08650 2.07778 2.11832 2.08757 2.07730 2.07230 2.10700 2.10388 2.07273 2.10578 2.10467 2.00287 2.12488 2.15541 2.08043 2.08219 2.12057 -0.77131 1.21188 -2.99508 -3.08024 -0.00319 1.90847 -2.24787 -0.21797 -1.15490 0.97195 3.00184 0.00605 3.13746 3.07698 -0.07480 -0.00064 -3.13539 -0.00597 -3.13690 0.00412 3.13874 1.43030 -0.84675 -2.89970 -0.64328 -2.92033 1.30991 -2.72467 1.28146 -0.77149 -1.35499 0.83346 2.93339 0.75753 2.94597 -1.23728 2.90383 -1.19090 0.90903 1.19534 -0.91579 -2.99375 -1.00918 -3.12031 1.08491 -3.00738 1.16468 -0.91328 0.29251 -1.81310 2.41002 2.62934 0.52373 -1.53634 -1.61851 2.55907 0.49900 1.06219 -3.04751 -1.03626 -1.13550 1.03798 3.04924 3.09817 -1.01154 0.99972 -0.58247 -2.73224 1.49194 -2.78176 1.35165 -0.70736 1.38691 -0.76286 -2.82187 3.10939 0.99766 -1.05167 -1.09049 3.08097 1.03164 1.02634 -1.08538 -3.13471 0.17913 2.31476 -1.87978 2.29061 -1.85694 0.23170 -1.91946 0.21617 2.30481 -1.19211 0.93250 3.00692 2.92426 -1.23432 0.84011 0.91036 3.03496 -1.17379 -1.19703 3.00059 0.90649 1.03977 -1.04579 -3.13990 3.06183 0.97627 -1.11784 -1.36416 1.73966 0.75492 -2.42444 2.80405 -0.37531 3.10450 -0.03765 -0.00048 3.14055 -3.10363 0.03682 0.00098 3.14144 -0.00170 3.13803 3.14045 -0.00301 0.00072 -3.14091 -3.13974 0.00181 -3.14093 0.00349 0.00252 -3.13624 3.14142 -0.00301 -0.00013 3.13863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001137 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.682019e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 19 19 20 20 21 21 22 23 6 35 4 12 17 22 17 22 7 8 12 9 11 24 10 13 25 10 26 27 28 29 14 15 30 31 32 16 33 34 36 37 38 39 40 41 18 19 42 20 43 21 44 23 45 23 46 47 1.7715 1.4425 0.9646 1.3625 1.4626 1.3419 1.3224 1.3298 1.361 1.5568 1.5552 1.5302 1.5569 1.5496 1.0962 1.5382 1.5367 1.0963 1.5465 1.0919 1.0912 1.0911 1.0955 1.5368 1.5387 1.0919 1.0904 1.0877 1.5107 1.0937 1.0924 1.0899 1.0946 1.0947 1.0944 1.0942 1.0947 1.4003 1.3985 1.0767 1.3932 1.085 1.395 1.0845 1.3913 1.0828 1.3898 1.0829 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.4609 121.5597 109.4277 128.8896 102.7325 102.6247 113.6854 110.5234 105.3332 101.7056 115.4906 110.1577 104.4375 120.4849 103.6612 114.5279 106.9929 105.5722 103.1372 115.3263 106.601 114.3648 108.6034 108.3622 106.4747 111.2011 110.0811 110.6766 111.7698 106.7005 105.4859 111.7414 109.2323 113.0089 110.558 106.8207 116.0721 109.0213 107.712 109.764 107.284 106.5472 114.7902 107.6091 106.5022 109.2604 109.8792 108.6087 111.7918 109.6951 109.0692 108.9681 109.7799 107.4373 112.0699 111.8859 109.577 108.1915 107.6319 107.2811 111.3465 110.4528 111.431 107.6049 107.8984 107.9503 120.3937 121.3395 118.2326 110.4579 122.8792 126.6599 121.4041 119.5477 119.0481 121.3708 119.6077 119.0214 118.7329 120.7228 120.5442 118.7573 120.6544 120.5884 114.756 121.7475 123.4952 119.199 119.2988 121.502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D135 D136 D137 D138 D139 D140 35 35 35 12 17 4 4 4 17 17 17 4 4 12 12 3 3 22 22 17 17 2 2 2 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 24 24 24 6 6 6 9 9 9 24 24 24 6 6 6 13 13 13 25 25 25 6 6 6 10 10 10 25 25 25 7 7 7 26 26 26 27 27 27 7 7 7 15 15 15 30 30 30 7 7 7 14 14 14 30 30 30 8 8 33 33 34 34 13 13 19 19 13 13 18 18 16 16 43 43 16 16 44 44 18 18 45 45 19 19 46 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 6 6 6 4 4 12 12 12 12 12 12 17 17 17 17 22 22 17 17 22 22 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 7 8 12 22 22 6 31 32 6 31 32 5 42 5 42 5 47 3 42 4 47 9 11 24 9 11 24 9 11 24 10 13 25 10 13 25 10 13 25 3 31 32 3 31 32 3 31 32 10 26 27 10 26 27 10 26 27 14 15 30 14 15 30 14 15 30 9 28 29 9 28 29 9 28 29 16 33 34 16 33 34 16 33 34 8 28 29 8 28 29 8 28 29 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 18 19 18 19 18 19 20 43 20 43 21 44 21 44 23 45 23 45 23 46 23 46 1 21 1 21 1 20 1 -44.167 69.4596 -171.5813 -176.488 -0.1813 109.3448 -128.7984 -12.49 -66.1788 55.6779 171.9863 0.3496 179.7638 176.3058 -4.28 -0.0417 -179.6437 -0.3474 -179.7342 0.2424 179.8366 81.9497 -48.5164 -166.1406 -36.8571 -167.3233 75.0526 -156.1097 73.4242 -44.2 -77.6327 47.7569 168.0733 43.4057 168.7953 -70.8883 166.3784 -68.232 52.0844 68.498 -52.4572 -171.5211 -57.8145 -178.7697 62.1663 -172.2991 66.7457 -52.3182 16.7582 -103.8826 138.084 150.6498 30.009 -88.0244 -92.7348 146.6244 28.591 60.8482 -174.619 -59.3831 -65.071 59.4618 174.6977 177.5 -57.9673 57.2687 -33.377 -156.5486 85.477 -159.3863 77.4422 -40.5323 79.4605 -43.7111 -161.6855 178.1531 57.161 -60.2583 -62.4822 176.5256 59.1063 58.804 -62.1881 -179.6074 10.2673 132.6281 -107.6997 131.2447 -106.3945 13.2777 -109.9745 12.3863 132.0585 -68.326 53.4038 172.2615 167.5239 -70.7462 48.1115 52.1357 173.8656 -67.2767 -68.5898 171.9162 51.9329 59.5699 -59.9241 -179.9074 175.4253 55.9313 -64.052 -78.18 99.6551 43.2333 -138.9317 160.6423 -21.5226 177.8741 -2.1575 -0.0271 179.9412 -177.8246 2.1106 0.0559 179.9911 -0.0977 179.7957 179.9338 -0.1728 0.0413 -179.9613 -179.8943 0.1031 -179.9627 0.1996 0.1436 -179.694 179.9906 -0.172 -0.0068 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2074.7606820942 47 47 47 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 -0.0588483365 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.846751 0.000000 10.328085 2.952825 0.000000 11.075348 4.180874 1.362532 0.000000 12.453962 4.294026 2.194596 2.260191 0.000000 8.307029 1.442481 2.521373 3.504772 4.371891 0.000000 8.907490 2.511721 3.108932 3.623059 4.629096 1.556833 0.000000 6.762737 2.464184 3.862011 4.744895 5.867457 1.555154 2.413430 0.000000 8.118493 3.135791 4.589569 5.169225 6.103389 2.460924 1.556859 2.455178 0.000000 6.736852 3.002074 4.915443 5.723647 6.698522 2.423215 2.486148 1.538205 1.546465 0.000000 10.431211 3.119611 3.221566 3.492930 3.982899 2.696833 1.549638 3.890753 2.613097 3.846340 0.000000 8.866801 2.364223 1.462566 2.466090 3.619942 1.530182 2.610679 2.529833 3.842837 3.795346 3.412889 0.000000 6.073308 2.936029 4.557373 5.615742 6.530166 2.612414 3.847134 1.536738 3.843012 2.584182 5.217283 3.165380 0.000000 11.020468 3.028773 3.898067 4.446273 4.159221 3.315185 2.618456 4.543502 3.241620 4.318449 1.536765 4.185421 5.635010 0.000000 10.992832 4.568712 4.513604 4.427769 5.114274 3.984126 2.514636 4.886572 3.050360 4.545083 1.538737 4.701524 6.346943 2.515666 0.000000 4.563283 4.370028 5.945810 6.891756 7.989350 3.939311 4.918857 2.523361 4.566200 3.095049 6.394877 4.503425 1.510675 6.884177 7.336092 0.000000 11.239640 3.071918 1.341853 2.207560 1.329787 3.245179 3.829156 4.706984 5.236682 5.614672 3.545320 2.530599 5.253072 3.710481 4.922500 6.732367 0.000000 4.027292 5.377642 6.385167 7.141548 8.533595 4.665366 5.545461 3.251319 5.305725 3.974035 7.072985 4.929118 2.526579 7.791886 7.900086 1.400322 7.347896 0.000000 4.029045 5.026732 7.053272 8.063336 8.996313 4.845175 5.689513 3.452908 5.010900 3.465321 7.107465 5.656264 2.536869 7.399984 7.981427 1.398529 7.715027 2.402005 0.000000 2.734724 6.679746 7.753489 8.455753 9.912862 5.975480 6.723313 4.494695 6.288549 4.936039 8.269369 6.299731 3.816294 8.998652 8.971813 2.436171 8.735666 1.393171 2.788173 0.000000 2.734832 6.399116 8.319208 9.256449 10.319391 6.119535 6.844817 4.645080 6.040042 4.532975 8.300273 6.890569 3.824353 8.659231 9.045130 2.435821 9.051272 2.787494 1.395021 2.426520 0.000000 12.294792 4.765755 2.097477 1.322381 1.361035 4.414317 4.452903 5.810279 6.001831 6.685051 3.892126 3.504233 6.639719 4.532202 4.779536 8.000504 2.100452 8.352999 9.112852 9.691944 10.361900 0.000000 1.771492 7.095668 8.604698 9.409651 10.711012 6.580011 7.279308 5.050378 6.593142 5.151441 8.803301 7.143470 4.301905 9.367593 9.480303 2.791791 9.483617 2.395891 2.396472 1.391312 1.389784 10.601250 0.000000 8.847187 3.368808 3.173247 3.345436 4.841755 2.105122 1.096209 2.675640 2.150123 2.968082 2.124878 2.656105 4.153134 3.504295 2.665097 5.080486 4.169622 5.433056 5.999196 6.566965 7.048087 4.355940 7.277517 0.000000 6.580098 3.367838 4.002519 4.627296 6.127795 2.143492 2.673913 1.096291 2.833377 2.154960 4.194796 2.655505 2.150549 5.142714 4.991989 2.739722 5.074148 2.969888 3.850270 4.163808 4.838415 5.829263 4.945599 2.468315 0.000000 8.742493 3.313928 5.107839 5.744867 6.328743 3.085617 2.201281 3.275070 1.091913 2.185474 2.696772 4.537753 4.490622 2.823462 3.051684 5.246170 5.512272 6.144720 5.482771 7.095881 6.525819 6.394977 7.245333 3.013358 3.840389 0.000000 8.147637 4.179974 5.245375 5.599321 6.766732 3.317209 2.186576 3.135131 1.091197 2.198631 3.093221 4.525603 4.566015 3.945261 3.012638 5.060728 6.013993 5.591485 5.492655 6.429864 6.343707 6.480863 6.753374 2.309460 3.174783 1.751508 0.000000 5.929800 4.063932 5.808204 6.518173 7.679486 3.377491 3.331318 2.190842 2.213814 1.091053 4.717842 4.607368 3.001206 5.293157 5.186066 2.968880 6.611648 3.643374 3.165502 4.353896 3.958747 7.560983 4.470597 3.563114 2.416196 2.862462 2.387590 0.000000 6.850590 2.897915 5.356617 6.324113 6.980410 2.861841 3.137122 2.162453 2.186632 1.095459 4.280055 4.296053 2.691599 4.369489 5.091584 3.214933 5.838274 4.365416 3.241309 5.281300 4.388787 7.169183 5.270201 3.847873 3.040863 2.328751 2.987930 1.755607 0.000000 10.968505 3.394656 2.523327 2.552200 3.048342 2.932239 2.150159 4.304507 3.523254 4.597422 1.091902 3.128292 5.541956 2.133305 2.125322 6.809324 2.829568 7.385414 7.670610 8.644048 8.892599 2.824068 9.309045 2.396802 4.495345 3.746167 3.971720 5.479606 5.078638 0.000000 8.648591 2.531492 2.071934 3.196556 4.006135 2.152002 3.532655 2.808668 4.579710 4.215595 4.364546 1.090377 2.870101 4.913313 5.726033 4.232004 2.808817 4.684166 5.398717 6.073651 6.647243 4.100517 6.911632 3.673344 3.054478 5.227361 5.343186 4.998179 4.546009 4.097749 0.000000 8.600027 3.316837 2.055694 2.498955 4.219610 2.157865 2.878176 2.699220 4.050562 4.004522 3.820078 1.087677 3.436580 4.876155 4.856896 4.528907 3.341921 4.651939 5.793917 5.959674 6.898088 3.757265 6.947594 2.493013 2.362456 4.919010 4.503392 4.618575 4.716405 3.506000 1.768859 0.000000 6.522585 3.195376 4.190214 5.237771 6.177940 2.841553 4.249048 2.165817 4.586216 3.515046 5.535999 2.825851 1.093749 6.024026 6.753501 2.133672 4.914551 2.708735 3.329610 4.066020 4.508989 6.265198 4.780318 4.425578 2.491759 5.290100 5.297580 3.965713 3.709798 5.651660 2.239140 3.048368 0.000000 6.538429 2.618128 4.810012 6.009581 6.557892 2.854790 4.125353 2.156797 4.041847 2.817018 5.322727 3.582197 1.092387 5.434621 6.545943 2.142978 5.242222 3.400070 2.645607 4.566053 4.031359 6.881108 4.794848 4.674241 3.051227 4.442541 4.917449 3.392145 2.492793 5.708242 3.198898 4.119617 1.762289 0.000000 8.831650 0.964624 3.776466 4.914361 4.945908 1.984543 2.590004 2.711226 2.782442 2.720941 3.111040 3.219119 3.261065 2.742423 4.424514 4.534761 3.821612 5.662653 4.950985 6.874348 6.296255 5.443103 7.124124 3.602767 3.704435 2.685158 3.871807 3.791824 2.377311 3.654536 3.463226 4.082300 3.778548 2.791463 0.000000 11.023362 2.468418 3.472074 4.256748 3.607804 3.133162 2.970193 4.478569 3.748267 4.507821 2.192722 3.835246 5.333895 1.089853 3.472343 6.696776 3.014882 7.663721 7.243525 8.932573 8.572417 4.258241 9.316817 3.897444 5.187444 3.424438 4.616523 5.565456 4.430408 2.443440 4.376671 4.702938 5.607140 5.015852 2.336826 0.000000 10.622650 3.197159 4.729406 5.378130 5.193908 3.580628 2.859828 4.516574 2.917002 3.949954 2.194071 4.742037 5.569969 1.094624 2.869745 6.686102 4.613213 7.690063 7.006999 8.809777 8.215170 5.579964 9.024372 3.846787 5.214354 2.178179 3.637527 4.864504 3.831386 3.061683 5.405856 5.421170 6.137302 5.276138 2.591720 1.769424 0.000000 12.081319 4.055773 4.520773 4.855008 4.295419 4.341375 3.539318 5.609014 4.166502 5.356822 2.165024 5.053807 6.720076 1.094677 2.653584 7.974963 4.170875 8.860174 8.485387 10.064914 9.734422 4.681062 10.442082 4.283219 6.147988 3.675190 4.720923 6.291765 5.413318 2.506771 5.806536 5.705910 7.071856 6.513852 3.791936 1.763190 1.763074 0.000000 10.731962 4.832917 5.338779 5.406831 6.040733 4.339067 2.838892 5.002973 2.778788 4.323074 2.188951 5.323192 6.455518 2.770029 1.094435 7.312406 5.727305 7.947837 7.783333 8.924469 8.777535 5.809503 9.288311 3.138372 5.184353 2.531040 2.605076 4.858253 4.781850 3.052154 6.296067 5.504999 7.021027 6.592096 4.481900 3.818555 2.690650 2.953182 0.000000 12.083095 5.262097 4.947172 4.713578 5.083025 4.833800 3.472395 5.880115 4.092421 5.582183 2.177521 5.405854 7.300186 2.759302 1.094178 8.359479 5.152844 8.941591 9.008493 10.040537 10.101715 4.777859 10.559526 3.630778 6.011029 3.953655 4.081646 6.259082 6.052350 2.434431 6.417830 5.611995 7.649985 7.440406 5.128886 3.703702 3.252010 2.443275 1.766179 0.000000 10.782892 5.055378 4.608286 4.297657 5.422348 4.181927 2.704751 4.923606 3.288766 4.703574 2.190179 4.715984 6.436535 3.481493 1.094661 7.319909 5.261032 7.694886 8.066200 8.714809 9.048413 4.821304 9.326770 2.394349 4.784822 3.593686 2.981627 5.195667 5.440627 2.502317 5.791803 4.621566 6.783342 6.809762 5.035988 4.336774 3.860365 3.686467 1.769875 1.770250 0.000000 11.074761 2.665072 2.128034 3.233399 2.153457 3.297813 4.112643 4.682973 5.329772 5.534520 3.927175 2.855223 5.005044 3.737829 5.407906 6.514223 1.076708 7.286015 7.375559 8.670936 8.748653 3.155578 9.304038 4.662585 5.250237 5.484661 6.236160 6.575145 5.558892 3.453098 2.846815 3.846969 4.709778 4.784433 3.377682 2.816686 4.490351 4.277607 6.070881 5.680140 5.882933 0.000000 4.876178 5.341007 5.829944 6.464401 8.002372 4.464688 5.363048 3.246179 5.401583 4.265781 6.854384 4.420529 2.723808 7.712286 7.691370 2.153295 6.886711 1.085006 3.388131 2.141509 3.872477 7.710022 3.377062 5.092783 2.716318 6.337326 5.659528 4.071879 4.820882 7.021166 4.189192 3.974512 2.553728 3.740489 5.780183 7.570553 7.759117 8.746977 7.878047 8.698619 7.394185 6.947717 0.000000 4.877200 4.692956 7.074175 8.175567 8.863077 4.795910 5.627007 3.599833 4.873463 3.382650 6.918863 5.770938 2.742426 6.990387 7.840613 2.151873 7.571644 3.388305 1.084458 3.872603 2.142429 9.119874 3.376579 6.124007 4.255144 5.140336 5.484103 3.281551 2.824200 7.548718 5.516741 6.092097 3.637071 2.420091 4.465119 6.793299 6.503188 8.057352 7.579582 8.821824 8.070541 7.116440 4.289490 0.000000 2.872163 7.507748 8.270165 8.847718 10.452861 6.685313 7.378060 5.257705 7.028102 5.778345 8.920935 6.849447 4.683151 9.768101 9.554421 3.417735 9.332010 2.157467 3.870941 1.082776 3.405994 10.121061 2.153915 7.081620 4.747882 7.904068 7.066062 5.162254 6.234083 9.227903 6.642878 6.365318 4.781144 5.516781 7.766646 9.729065 9.640473 10.814358 9.556129 10.617434 9.189684 9.354312 2.473230 4.955360 0.000000 2.873795 7.060211 9.191352 10.167538 11.126765 6.910910 7.571632 5.483024 6.628789 5.158476 8.969801 7.791221 4.694023 9.206818 9.674066 3.416835 9.849263 3.870346 2.158483 3.406609 1.082856 11.234152 2.153067 7.856597 5.769331 6.977831 6.924651 4.562111 4.853686 9.635489 7.552566 7.866005 5.439039 4.720687 6.842047 9.135498 8.658719 10.262587 9.309780 10.717692 9.742094 9.480586 4.955321 2.473291 4.298503 0.000000 13.169951 5.802740 3.137484 2.100895 2.153326 5.387532 5.248248 6.749471 6.780378 7.574917 4.551528 4.490081 7.642828 5.236440 5.168829 8.964704 3.142797 9.242235 10.098524 10.553405 11.319662 1.078797 11.505299 5.036539 6.679111 7.165148 7.146439 8.409310 8.112368 3.460132 5.114991 4.596158 7.263203 7.927660 6.437561 5.081757 6.307501 5.209674 6.246261 4.996003 5.114042 4.169276 8.549989 10.134412 10.922745 12.205047 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5648789 0.0955315 0.0891700 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= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 9.06D-07 NBFU= 657 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= 665 664 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39359223028 -1400.39359223013 0.000000000151 -1400.39359223 2 1.395091862291e+03 -7.427444741564e+03 2.557250254453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14588 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= 790000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.06D-14 1.00D-09 XBig12= 2.61D+02 7.39D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.06D-14 1.00D-09 XBig12= 4.32D+01 1.20D+00. 141 vectors produced by pass 2 Test12= 5.06D-14 1.00D-09 XBig12= 2.90D-01 4.85D-02. 141 vectors produced by pass 3 Test12= 5.06D-14 1.00D-09 XBig12= 1.45D-03 2.76D-03. 141 vectors produced by pass 4 Test12= 5.06D-14 1.00D-09 XBig12= 4.17D-06 2.28D-04. 122 vectors produced by pass 5 Test12= 5.06D-14 1.00D-09 XBig12= 8.48D-09 1.01D-05. 37 vectors produced by pass 6 Test12= 5.06D-14 1.00D-09 XBig12= 1.25D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 5.06D-14 1.00D-09 XBig12= 1.36D-14 9.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 867 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.976 18.005 293.248 -13.533 24.255 331.637 411.647 21.157 298.641 -17.704 31.011 352.488 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT150469.200S Sun Sep 5 02:39:06 2021 7.79247799e-01 8.54553126e-01 2.33487279e-01 4.12976236e+02 1.80051563e+01 2.93248090e+02 -1.35330385e+01 2.42549980e+01 3.31637198e+02 -3.7962 0.0011 0.0014 0.0015 4.1096 11.6919 21.5416 32.3753 35.6482 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 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF263/ #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 ipconazole_RSR CONF263 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 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 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 681 A 658 A 658 1037 681 89 89 2074.7606820942 47 47 47 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 -0.0588483365 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.846751 0.000000 10.328085 2.952825 0.000000 11.075348 4.180874 1.362532 0.000000 12.453962 4.294026 2.194596 2.260191 0.000000 8.307029 1.442481 2.521373 3.504772 4.371891 0.000000 8.907490 2.511721 3.108932 3.623059 4.629096 1.556833 0.000000 6.762737 2.464184 3.862011 4.744895 5.867457 1.555154 2.413430 0.000000 8.118493 3.135791 4.589569 5.169225 6.103389 2.460924 1.556859 2.455178 0.000000 6.736852 3.002074 4.915443 5.723647 6.698522 2.423215 2.486148 1.538205 1.546465 0.000000 10.431211 3.119611 3.221566 3.492930 3.982899 2.696833 1.549638 3.890753 2.613097 3.846340 0.000000 8.866801 2.364223 1.462566 2.466090 3.619942 1.530182 2.610679 2.529833 3.842837 3.795346 3.412889 0.000000 6.073308 2.936029 4.557373 5.615742 6.530166 2.612414 3.847134 1.536738 3.843012 2.584182 5.217283 3.165380 0.000000 11.020468 3.028773 3.898067 4.446273 4.159221 3.315185 2.618456 4.543502 3.241620 4.318449 1.536765 4.185421 5.635010 0.000000 10.992832 4.568712 4.513604 4.427769 5.114274 3.984126 2.514636 4.886572 3.050360 4.545083 1.538737 4.701524 6.346943 2.515666 0.000000 4.563283 4.370028 5.945810 6.891756 7.989350 3.939311 4.918857 2.523361 4.566200 3.095049 6.394877 4.503425 1.510675 6.884177 7.336092 0.000000 11.239640 3.071918 1.341853 2.207560 1.329787 3.245179 3.829156 4.706984 5.236682 5.614672 3.545320 2.530599 5.253072 3.710481 4.922500 6.732367 0.000000 4.027292 5.377642 6.385167 7.141548 8.533595 4.665366 5.545461 3.251319 5.305725 3.974035 7.072985 4.929118 2.526579 7.791886 7.900086 1.400322 7.347896 0.000000 4.029045 5.026732 7.053272 8.063336 8.996313 4.845175 5.689513 3.452908 5.010900 3.465321 7.107465 5.656264 2.536869 7.399984 7.981427 1.398529 7.715027 2.402005 0.000000 2.734724 6.679746 7.753489 8.455753 9.912862 5.975480 6.723313 4.494695 6.288549 4.936039 8.269369 6.299731 3.816294 8.998652 8.971813 2.436171 8.735666 1.393171 2.788173 0.000000 2.734832 6.399116 8.319208 9.256449 10.319391 6.119535 6.844817 4.645080 6.040042 4.532975 8.300273 6.890569 3.824353 8.659231 9.045130 2.435821 9.051272 2.787494 1.395021 2.426520 0.000000 12.294792 4.765755 2.097477 1.322381 1.361035 4.414317 4.452903 5.810279 6.001831 6.685051 3.892126 3.504233 6.639719 4.532202 4.779536 8.000504 2.100452 8.352999 9.112852 9.691944 10.361900 0.000000 1.771492 7.095668 8.604698 9.409651 10.711012 6.580011 7.279308 5.050378 6.593142 5.151441 8.803301 7.143470 4.301905 9.367593 9.480303 2.791791 9.483617 2.395891 2.396472 1.391312 1.389784 10.601250 0.000000 8.847187 3.368808 3.173247 3.345436 4.841755 2.105122 1.096209 2.675640 2.150123 2.968082 2.124878 2.656105 4.153134 3.504295 2.665097 5.080486 4.169622 5.433056 5.999196 6.566965 7.048087 4.355940 7.277517 0.000000 6.580098 3.367838 4.002519 4.627296 6.127795 2.143492 2.673913 1.096291 2.833377 2.154960 4.194796 2.655505 2.150549 5.142714 4.991989 2.739722 5.074148 2.969888 3.850270 4.163808 4.838415 5.829263 4.945599 2.468315 0.000000 8.742493 3.313928 5.107839 5.744867 6.328743 3.085617 2.201281 3.275070 1.091913 2.185474 2.696772 4.537753 4.490622 2.823462 3.051684 5.246170 5.512272 6.144720 5.482771 7.095881 6.525819 6.394977 7.245333 3.013358 3.840389 0.000000 8.147637 4.179974 5.245375 5.599321 6.766732 3.317209 2.186576 3.135131 1.091197 2.198631 3.093221 4.525603 4.566015 3.945261 3.012638 5.060728 6.013993 5.591485 5.492655 6.429864 6.343707 6.480863 6.753374 2.309460 3.174783 1.751508 0.000000 5.929800 4.063932 5.808204 6.518173 7.679486 3.377491 3.331318 2.190842 2.213814 1.091053 4.717842 4.607368 3.001206 5.293157 5.186066 2.968880 6.611648 3.643374 3.165502 4.353896 3.958747 7.560983 4.470597 3.563114 2.416196 2.862462 2.387590 0.000000 6.850590 2.897915 5.356617 6.324113 6.980410 2.861841 3.137122 2.162453 2.186632 1.095459 4.280055 4.296053 2.691599 4.369489 5.091584 3.214933 5.838274 4.365416 3.241309 5.281300 4.388787 7.169183 5.270201 3.847873 3.040863 2.328751 2.987930 1.755607 0.000000 10.968505 3.394656 2.523327 2.552200 3.048342 2.932239 2.150159 4.304507 3.523254 4.597422 1.091902 3.128292 5.541956 2.133305 2.125322 6.809324 2.829568 7.385414 7.670610 8.644048 8.892599 2.824068 9.309045 2.396802 4.495345 3.746167 3.971720 5.479606 5.078638 0.000000 8.648591 2.531492 2.071934 3.196556 4.006135 2.152002 3.532655 2.808668 4.579710 4.215595 4.364546 1.090377 2.870101 4.913313 5.726033 4.232004 2.808817 4.684166 5.398717 6.073651 6.647243 4.100517 6.911632 3.673344 3.054478 5.227361 5.343186 4.998179 4.546009 4.097749 0.000000 8.600027 3.316837 2.055694 2.498955 4.219610 2.157865 2.878176 2.699220 4.050562 4.004522 3.820078 1.087677 3.436580 4.876155 4.856896 4.528907 3.341921 4.651939 5.793917 5.959674 6.898088 3.757265 6.947594 2.493013 2.362456 4.919010 4.503392 4.618575 4.716405 3.506000 1.768859 0.000000 6.522585 3.195376 4.190214 5.237771 6.177940 2.841553 4.249048 2.165817 4.586216 3.515046 5.535999 2.825851 1.093749 6.024026 6.753501 2.133672 4.914551 2.708735 3.329610 4.066020 4.508989 6.265198 4.780318 4.425578 2.491759 5.290100 5.297580 3.965713 3.709798 5.651660 2.239140 3.048368 0.000000 6.538429 2.618128 4.810012 6.009581 6.557892 2.854790 4.125353 2.156797 4.041847 2.817018 5.322727 3.582197 1.092387 5.434621 6.545943 2.142978 5.242222 3.400070 2.645607 4.566053 4.031359 6.881108 4.794848 4.674241 3.051227 4.442541 4.917449 3.392145 2.492793 5.708242 3.198898 4.119617 1.762289 0.000000 8.831650 0.964624 3.776466 4.914361 4.945908 1.984543 2.590004 2.711226 2.782442 2.720941 3.111040 3.219119 3.261065 2.742423 4.424514 4.534761 3.821612 5.662653 4.950985 6.874348 6.296255 5.443103 7.124124 3.602767 3.704435 2.685158 3.871807 3.791824 2.377311 3.654536 3.463226 4.082300 3.778548 2.791463 0.000000 11.023362 2.468418 3.472074 4.256748 3.607804 3.133162 2.970193 4.478569 3.748267 4.507821 2.192722 3.835246 5.333895 1.089853 3.472343 6.696776 3.014882 7.663721 7.243525 8.932573 8.572417 4.258241 9.316817 3.897444 5.187444 3.424438 4.616523 5.565456 4.430408 2.443440 4.376671 4.702938 5.607140 5.015852 2.336826 0.000000 10.622650 3.197159 4.729406 5.378130 5.193908 3.580628 2.859828 4.516574 2.917002 3.949954 2.194071 4.742037 5.569969 1.094624 2.869745 6.686102 4.613213 7.690063 7.006999 8.809777 8.215170 5.579964 9.024372 3.846787 5.214354 2.178179 3.637527 4.864504 3.831386 3.061683 5.405856 5.421170 6.137302 5.276138 2.591720 1.769424 0.000000 12.081319 4.055773 4.520773 4.855008 4.295419 4.341375 3.539318 5.609014 4.166502 5.356822 2.165024 5.053807 6.720076 1.094677 2.653584 7.974963 4.170875 8.860174 8.485387 10.064914 9.734422 4.681062 10.442082 4.283219 6.147988 3.675190 4.720923 6.291765 5.413318 2.506771 5.806536 5.705910 7.071856 6.513852 3.791936 1.763190 1.763074 0.000000 10.731962 4.832917 5.338779 5.406831 6.040733 4.339067 2.838892 5.002973 2.778788 4.323074 2.188951 5.323192 6.455518 2.770029 1.094435 7.312406 5.727305 7.947837 7.783333 8.924469 8.777535 5.809503 9.288311 3.138372 5.184353 2.531040 2.605076 4.858253 4.781850 3.052154 6.296067 5.504999 7.021027 6.592096 4.481900 3.818555 2.690650 2.953182 0.000000 12.083095 5.262097 4.947172 4.713578 5.083025 4.833800 3.472395 5.880115 4.092421 5.582183 2.177521 5.405854 7.300186 2.759302 1.094178 8.359479 5.152844 8.941591 9.008493 10.040537 10.101715 4.777859 10.559526 3.630778 6.011029 3.953655 4.081646 6.259082 6.052350 2.434431 6.417830 5.611995 7.649985 7.440406 5.128886 3.703702 3.252010 2.443275 1.766179 0.000000 10.782892 5.055378 4.608286 4.297657 5.422348 4.181927 2.704751 4.923606 3.288766 4.703574 2.190179 4.715984 6.436535 3.481493 1.094661 7.319909 5.261032 7.694886 8.066200 8.714809 9.048413 4.821304 9.326770 2.394349 4.784822 3.593686 2.981627 5.195667 5.440627 2.502317 5.791803 4.621566 6.783342 6.809762 5.035988 4.336774 3.860365 3.686467 1.769875 1.770250 0.000000 11.074761 2.665072 2.128034 3.233399 2.153457 3.297813 4.112643 4.682973 5.329772 5.534520 3.927175 2.855223 5.005044 3.737829 5.407906 6.514223 1.076708 7.286015 7.375559 8.670936 8.748653 3.155578 9.304038 4.662585 5.250237 5.484661 6.236160 6.575145 5.558892 3.453098 2.846815 3.846969 4.709778 4.784433 3.377682 2.816686 4.490351 4.277607 6.070881 5.680140 5.882933 0.000000 4.876178 5.341007 5.829944 6.464401 8.002372 4.464688 5.363048 3.246179 5.401583 4.265781 6.854384 4.420529 2.723808 7.712286 7.691370 2.153295 6.886711 1.085006 3.388131 2.141509 3.872477 7.710022 3.377062 5.092783 2.716318 6.337326 5.659528 4.071879 4.820882 7.021166 4.189192 3.974512 2.553728 3.740489 5.780183 7.570553 7.759117 8.746977 7.878047 8.698619 7.394185 6.947717 0.000000 4.877200 4.692956 7.074175 8.175567 8.863077 4.795910 5.627007 3.599833 4.873463 3.382650 6.918863 5.770938 2.742426 6.990387 7.840613 2.151873 7.571644 3.388305 1.084458 3.872603 2.142429 9.119874 3.376579 6.124007 4.255144 5.140336 5.484103 3.281551 2.824200 7.548718 5.516741 6.092097 3.637071 2.420091 4.465119 6.793299 6.503188 8.057352 7.579582 8.821824 8.070541 7.116440 4.289490 0.000000 2.872163 7.507748 8.270165 8.847718 10.452861 6.685313 7.378060 5.257705 7.028102 5.778345 8.920935 6.849447 4.683151 9.768101 9.554421 3.417735 9.332010 2.157467 3.870941 1.082776 3.405994 10.121061 2.153915 7.081620 4.747882 7.904068 7.066062 5.162254 6.234083 9.227903 6.642878 6.365318 4.781144 5.516781 7.766646 9.729065 9.640473 10.814358 9.556129 10.617434 9.189684 9.354312 2.473230 4.955360 0.000000 2.873795 7.060211 9.191352 10.167538 11.126765 6.910910 7.571632 5.483024 6.628789 5.158476 8.969801 7.791221 4.694023 9.206818 9.674066 3.416835 9.849263 3.870346 2.158483 3.406609 1.082856 11.234152 2.153067 7.856597 5.769331 6.977831 6.924651 4.562111 4.853686 9.635489 7.552566 7.866005 5.439039 4.720687 6.842047 9.135498 8.658719 10.262587 9.309780 10.717692 9.742094 9.480586 4.955321 2.473291 4.298503 0.000000 13.169951 5.802740 3.137484 2.100895 2.153326 5.387532 5.248248 6.749471 6.780378 7.574917 4.551528 4.490081 7.642828 5.236440 5.168829 8.964704 3.142797 9.242235 10.098524 10.553405 11.319662 1.078797 11.505299 5.036539 6.679111 7.165148 7.146439 8.409310 8.112368 3.460132 5.114991 4.596158 7.263203 7.927660 6.437561 5.081757 6.307501 5.209674 6.246261 4.996003 5.114042 4.169276 8.549989 10.134412 10.922745 12.205047 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5648789 0.0955315 0.0891700 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= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 9.06D-07 NBFU= 657 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= 665 664 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39359223014 -1400.39359223 1 1.395091862608e+03 -7.427444744279e+03 2.557250256851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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. PT1544.400S Sun Sep 5 02:40:26 2021 GINC-CIBELES2-330 PAULAPLA 05-Sep-2021 0 Wavefunction ipconazole_RSR CONF263 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3935922 RMSD=3.082e-09 Dipole=0.0603973,1.0915458,0.443717 Quadrupole=-2.178666,-15.2034577,17.3821237,-21.6190918,-0.6939395,4.7744202 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9537546439 4.8354387099 -0.6860780037 0 -0.9465317388 -1.3565757219 1.5745818627 0 -1.4040591493 -3.3033434584 -0.5979602197 0 -2.0784950762 -3.6572503286 -1.7277303536 0 -2.7367117583 -4.9351460623 0.0164588028 0 -0.939158819 -0.9536541383 0.1895360703 0 -2.2864011046 -0.3382045259 -0.2899317578 0 0.0442644181 0.2312083576 -0.0283744048 0 -2.2250960869 1.1445439938 0.1807163063 0 -0.7422586234 1.4409068733 0.5046224512 0 -3.6281420104 -1.0532918798 0.0096676646 0 -0.4635401278 -2.1833417204 -0.5870672373 0 1.4361974603 0.0539824972 0.5982641922 0 -3.9723353251 -1.2490089821 1.4945491931 0 -4.7681232459 -0.2955838804 -0.6932074302 0 2.338753211 1.2283325706 0.3008879259 0 -1.8127768232 -4.0701837719 0.424524753 0 2.954483804 1.3494901752 -0.9509504347 0 2.5476885614 2.2417156175 1.2417829368 0 3.7555997848 2.4457808315 -1.2628564231 0 3.3452440077 3.348878341 0.9516461515 0 -2.8616369992 -4.6354724782 -1.3052843918 0 3.9383165596 3.435528899 -0.3022505194 0 -2.1938835068 -0.3317065228 -1.3822105828 0 0.165130616 0.3426523696 -1.1122680823 0 -2.8515729556 1.3058514749 1.0603642656 0 -2.6076939872 1.8020666045 -0.6015840336 0 -0.3892063578 2.376559123 0.0683832257 0 -0.5932627339 1.5196994133 1.5870371884 0 -3.5855913122 -2.044272836 -0.4468357091 0 0.4713810676 -2.5418837522 -0.1554522236 0 -0.2866026891 -1.9183557718 -1.6270276504 0 1.9006909527 -0.8580155412 0.2125294781 0 1.3285964452 -0.0652483176 1.6787803242 0 -1.3630036763 -0.6685698139 2.1072154163 0 -3.3051941794 -1.9617170615 1.9790581684 0 -3.9288199155 -0.3073975944 2.0510352086 0 -4.9927581204 -1.6344169293 1.5868310277 0 -4.9335360008 0.6861800208 -0.2387123682 0 -5.7041203896 -0.8572047346 -0.6175957384 0 -4.5514145948 -0.1424575245 -1.7552211292 0 -1.4164139028 -3.9754057907 1.4211257723 0 2.8076322749 0.5751569106 -1.6966588502 0 2.0814224716 2.1705986075 2.2183013394 0 4.2291105404 2.5266540218 -2.2332439946 0 3.4996772818 4.1265510333 1.6891770122 0 -3.5365053928 -5.1501237033 -1.9712350084 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF263/ #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 ipconazole_RSR CONF263 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 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 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 681 A 658 A 658 1037 681 89 89 2074.7606820942 47 47 47 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 -0.0588483365 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.846751 0.000000 10.328085 2.952825 0.000000 11.075348 4.180874 1.362532 0.000000 12.453962 4.294026 2.194596 2.260191 0.000000 8.307029 1.442481 2.521373 3.504772 4.371891 0.000000 8.907490 2.511721 3.108932 3.623059 4.629096 1.556833 0.000000 6.762737 2.464184 3.862011 4.744895 5.867457 1.555154 2.413430 0.000000 8.118493 3.135791 4.589569 5.169225 6.103389 2.460924 1.556859 2.455178 0.000000 6.736852 3.002074 4.915443 5.723647 6.698522 2.423215 2.486148 1.538205 1.546465 0.000000 10.431211 3.119611 3.221566 3.492930 3.982899 2.696833 1.549638 3.890753 2.613097 3.846340 0.000000 8.866801 2.364223 1.462566 2.466090 3.619942 1.530182 2.610679 2.529833 3.842837 3.795346 3.412889 0.000000 6.073308 2.936029 4.557373 5.615742 6.530166 2.612414 3.847134 1.536738 3.843012 2.584182 5.217283 3.165380 0.000000 11.020468 3.028773 3.898067 4.446273 4.159221 3.315185 2.618456 4.543502 3.241620 4.318449 1.536765 4.185421 5.635010 0.000000 10.992832 4.568712 4.513604 4.427769 5.114274 3.984126 2.514636 4.886572 3.050360 4.545083 1.538737 4.701524 6.346943 2.515666 0.000000 4.563283 4.370028 5.945810 6.891756 7.989350 3.939311 4.918857 2.523361 4.566200 3.095049 6.394877 4.503425 1.510675 6.884177 7.336092 0.000000 11.239640 3.071918 1.341853 2.207560 1.329787 3.245179 3.829156 4.706984 5.236682 5.614672 3.545320 2.530599 5.253072 3.710481 4.922500 6.732367 0.000000 4.027292 5.377642 6.385167 7.141548 8.533595 4.665366 5.545461 3.251319 5.305725 3.974035 7.072985 4.929118 2.526579 7.791886 7.900086 1.400322 7.347896 0.000000 4.029045 5.026732 7.053272 8.063336 8.996313 4.845175 5.689513 3.452908 5.010900 3.465321 7.107465 5.656264 2.536869 7.399984 7.981427 1.398529 7.715027 2.402005 0.000000 2.734724 6.679746 7.753489 8.455753 9.912862 5.975480 6.723313 4.494695 6.288549 4.936039 8.269369 6.299731 3.816294 8.998652 8.971813 2.436171 8.735666 1.393171 2.788173 0.000000 2.734832 6.399116 8.319208 9.256449 10.319391 6.119535 6.844817 4.645080 6.040042 4.532975 8.300273 6.890569 3.824353 8.659231 9.045130 2.435821 9.051272 2.787494 1.395021 2.426520 0.000000 12.294792 4.765755 2.097477 1.322381 1.361035 4.414317 4.452903 5.810279 6.001831 6.685051 3.892126 3.504233 6.639719 4.532202 4.779536 8.000504 2.100452 8.352999 9.112852 9.691944 10.361900 0.000000 1.771492 7.095668 8.604698 9.409651 10.711012 6.580011 7.279308 5.050378 6.593142 5.151441 8.803301 7.143470 4.301905 9.367593 9.480303 2.791791 9.483617 2.395891 2.396472 1.391312 1.389784 10.601250 0.000000 8.847187 3.368808 3.173247 3.345436 4.841755 2.105122 1.096209 2.675640 2.150123 2.968082 2.124878 2.656105 4.153134 3.504295 2.665097 5.080486 4.169622 5.433056 5.999196 6.566965 7.048087 4.355940 7.277517 0.000000 6.580098 3.367838 4.002519 4.627296 6.127795 2.143492 2.673913 1.096291 2.833377 2.154960 4.194796 2.655505 2.150549 5.142714 4.991989 2.739722 5.074148 2.969888 3.850270 4.163808 4.838415 5.829263 4.945599 2.468315 0.000000 8.742493 3.313928 5.107839 5.744867 6.328743 3.085617 2.201281 3.275070 1.091913 2.185474 2.696772 4.537753 4.490622 2.823462 3.051684 5.246170 5.512272 6.144720 5.482771 7.095881 6.525819 6.394977 7.245333 3.013358 3.840389 0.000000 8.147637 4.179974 5.245375 5.599321 6.766732 3.317209 2.186576 3.135131 1.091197 2.198631 3.093221 4.525603 4.566015 3.945261 3.012638 5.060728 6.013993 5.591485 5.492655 6.429864 6.343707 6.480863 6.753374 2.309460 3.174783 1.751508 0.000000 5.929800 4.063932 5.808204 6.518173 7.679486 3.377491 3.331318 2.190842 2.213814 1.091053 4.717842 4.607368 3.001206 5.293157 5.186066 2.968880 6.611648 3.643374 3.165502 4.353896 3.958747 7.560983 4.470597 3.563114 2.416196 2.862462 2.387590 0.000000 6.850590 2.897915 5.356617 6.324113 6.980410 2.861841 3.137122 2.162453 2.186632 1.095459 4.280055 4.296053 2.691599 4.369489 5.091584 3.214933 5.838274 4.365416 3.241309 5.281300 4.388787 7.169183 5.270201 3.847873 3.040863 2.328751 2.987930 1.755607 0.000000 10.968505 3.394656 2.523327 2.552200 3.048342 2.932239 2.150159 4.304507 3.523254 4.597422 1.091902 3.128292 5.541956 2.133305 2.125322 6.809324 2.829568 7.385414 7.670610 8.644048 8.892599 2.824068 9.309045 2.396802 4.495345 3.746167 3.971720 5.479606 5.078638 0.000000 8.648591 2.531492 2.071934 3.196556 4.006135 2.152002 3.532655 2.808668 4.579710 4.215595 4.364546 1.090377 2.870101 4.913313 5.726033 4.232004 2.808817 4.684166 5.398717 6.073651 6.647243 4.100517 6.911632 3.673344 3.054478 5.227361 5.343186 4.998179 4.546009 4.097749 0.000000 8.600027 3.316837 2.055694 2.498955 4.219610 2.157865 2.878176 2.699220 4.050562 4.004522 3.820078 1.087677 3.436580 4.876155 4.856896 4.528907 3.341921 4.651939 5.793917 5.959674 6.898088 3.757265 6.947594 2.493013 2.362456 4.919010 4.503392 4.618575 4.716405 3.506000 1.768859 0.000000 6.522585 3.195376 4.190214 5.237771 6.177940 2.841553 4.249048 2.165817 4.586216 3.515046 5.535999 2.825851 1.093749 6.024026 6.753501 2.133672 4.914551 2.708735 3.329610 4.066020 4.508989 6.265198 4.780318 4.425578 2.491759 5.290100 5.297580 3.965713 3.709798 5.651660 2.239140 3.048368 0.000000 6.538429 2.618128 4.810012 6.009581 6.557892 2.854790 4.125353 2.156797 4.041847 2.817018 5.322727 3.582197 1.092387 5.434621 6.545943 2.142978 5.242222 3.400070 2.645607 4.566053 4.031359 6.881108 4.794848 4.674241 3.051227 4.442541 4.917449 3.392145 2.492793 5.708242 3.198898 4.119617 1.762289 0.000000 8.831650 0.964624 3.776466 4.914361 4.945908 1.984543 2.590004 2.711226 2.782442 2.720941 3.111040 3.219119 3.261065 2.742423 4.424514 4.534761 3.821612 5.662653 4.950985 6.874348 6.296255 5.443103 7.124124 3.602767 3.704435 2.685158 3.871807 3.791824 2.377311 3.654536 3.463226 4.082300 3.778548 2.791463 0.000000 11.023362 2.468418 3.472074 4.256748 3.607804 3.133162 2.970193 4.478569 3.748267 4.507821 2.192722 3.835246 5.333895 1.089853 3.472343 6.696776 3.014882 7.663721 7.243525 8.932573 8.572417 4.258241 9.316817 3.897444 5.187444 3.424438 4.616523 5.565456 4.430408 2.443440 4.376671 4.702938 5.607140 5.015852 2.336826 0.000000 10.622650 3.197159 4.729406 5.378130 5.193908 3.580628 2.859828 4.516574 2.917002 3.949954 2.194071 4.742037 5.569969 1.094624 2.869745 6.686102 4.613213 7.690063 7.006999 8.809777 8.215170 5.579964 9.024372 3.846787 5.214354 2.178179 3.637527 4.864504 3.831386 3.061683 5.405856 5.421170 6.137302 5.276138 2.591720 1.769424 0.000000 12.081319 4.055773 4.520773 4.855008 4.295419 4.341375 3.539318 5.609014 4.166502 5.356822 2.165024 5.053807 6.720076 1.094677 2.653584 7.974963 4.170875 8.860174 8.485387 10.064914 9.734422 4.681062 10.442082 4.283219 6.147988 3.675190 4.720923 6.291765 5.413318 2.506771 5.806536 5.705910 7.071856 6.513852 3.791936 1.763190 1.763074 0.000000 10.731962 4.832917 5.338779 5.406831 6.040733 4.339067 2.838892 5.002973 2.778788 4.323074 2.188951 5.323192 6.455518 2.770029 1.094435 7.312406 5.727305 7.947837 7.783333 8.924469 8.777535 5.809503 9.288311 3.138372 5.184353 2.531040 2.605076 4.858253 4.781850 3.052154 6.296067 5.504999 7.021027 6.592096 4.481900 3.818555 2.690650 2.953182 0.000000 12.083095 5.262097 4.947172 4.713578 5.083025 4.833800 3.472395 5.880115 4.092421 5.582183 2.177521 5.405854 7.300186 2.759302 1.094178 8.359479 5.152844 8.941591 9.008493 10.040537 10.101715 4.777859 10.559526 3.630778 6.011029 3.953655 4.081646 6.259082 6.052350 2.434431 6.417830 5.611995 7.649985 7.440406 5.128886 3.703702 3.252010 2.443275 1.766179 0.000000 10.782892 5.055378 4.608286 4.297657 5.422348 4.181927 2.704751 4.923606 3.288766 4.703574 2.190179 4.715984 6.436535 3.481493 1.094661 7.319909 5.261032 7.694886 8.066200 8.714809 9.048413 4.821304 9.326770 2.394349 4.784822 3.593686 2.981627 5.195667 5.440627 2.502317 5.791803 4.621566 6.783342 6.809762 5.035988 4.336774 3.860365 3.686467 1.769875 1.770250 0.000000 11.074761 2.665072 2.128034 3.233399 2.153457 3.297813 4.112643 4.682973 5.329772 5.534520 3.927175 2.855223 5.005044 3.737829 5.407906 6.514223 1.076708 7.286015 7.375559 8.670936 8.748653 3.155578 9.304038 4.662585 5.250237 5.484661 6.236160 6.575145 5.558892 3.453098 2.846815 3.846969 4.709778 4.784433 3.377682 2.816686 4.490351 4.277607 6.070881 5.680140 5.882933 0.000000 4.876178 5.341007 5.829944 6.464401 8.002372 4.464688 5.363048 3.246179 5.401583 4.265781 6.854384 4.420529 2.723808 7.712286 7.691370 2.153295 6.886711 1.085006 3.388131 2.141509 3.872477 7.710022 3.377062 5.092783 2.716318 6.337326 5.659528 4.071879 4.820882 7.021166 4.189192 3.974512 2.553728 3.740489 5.780183 7.570553 7.759117 8.746977 7.878047 8.698619 7.394185 6.947717 0.000000 4.877200 4.692956 7.074175 8.175567 8.863077 4.795910 5.627007 3.599833 4.873463 3.382650 6.918863 5.770938 2.742426 6.990387 7.840613 2.151873 7.571644 3.388305 1.084458 3.872603 2.142429 9.119874 3.376579 6.124007 4.255144 5.140336 5.484103 3.281551 2.824200 7.548718 5.516741 6.092097 3.637071 2.420091 4.465119 6.793299 6.503188 8.057352 7.579582 8.821824 8.070541 7.116440 4.289490 0.000000 2.872163 7.507748 8.270165 8.847718 10.452861 6.685313 7.378060 5.257705 7.028102 5.778345 8.920935 6.849447 4.683151 9.768101 9.554421 3.417735 9.332010 2.157467 3.870941 1.082776 3.405994 10.121061 2.153915 7.081620 4.747882 7.904068 7.066062 5.162254 6.234083 9.227903 6.642878 6.365318 4.781144 5.516781 7.766646 9.729065 9.640473 10.814358 9.556129 10.617434 9.189684 9.354312 2.473230 4.955360 0.000000 2.873795 7.060211 9.191352 10.167538 11.126765 6.910910 7.571632 5.483024 6.628789 5.158476 8.969801 7.791221 4.694023 9.206818 9.674066 3.416835 9.849263 3.870346 2.158483 3.406609 1.082856 11.234152 2.153067 7.856597 5.769331 6.977831 6.924651 4.562111 4.853686 9.635489 7.552566 7.866005 5.439039 4.720687 6.842047 9.135498 8.658719 10.262587 9.309780 10.717692 9.742094 9.480586 4.955321 2.473291 4.298503 0.000000 13.169951 5.802740 3.137484 2.100895 2.153326 5.387532 5.248248 6.749471 6.780378 7.574917 4.551528 4.490081 7.642828 5.236440 5.168829 8.964704 3.142797 9.242235 10.098524 10.553405 11.319662 1.078797 11.505299 5.036539 6.679111 7.165148 7.146439 8.409310 8.112368 3.460132 5.114991 4.596158 7.263203 7.927660 6.437561 5.081757 6.307501 5.209674 6.246261 4.996003 5.114042 4.169276 8.549989 10.134412 10.922745 12.205047 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5648789 0.0955315 0.0891700 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= 658 RedAO= T EigKep= 1.04D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 9.06D-07 NBFU= 657 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= 665 664 665 665 665 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39359223014 -1400.39359223 1 1.395091862608e+03 -7.427444744279e+03 2.557250256851e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245781245 LenY= 4245316803 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 5.0790 244.11 0.0089 0.000 88 90 -0.12850 88 91 0.32110 89 90 0.58151 89 91 0.18009 -1400.20694363 2 Singlet-A 5.5751 222.39 0.2612 0.000 88 90 -0.25337 89 90 -0.21625 89 91 0.61400 3 Singlet-A 5.7861 214.28 0.0009 0.000 89 92 0.14816 89 93 0.44523 89 94 0.48252 89 95 0.12791 4 Singlet-A 5.9444 208.57 0.0009 0.000 87 92 0.12205 89 92 0.64275 89 94 -0.23620 5 Singlet-A 6.0356 205.42 0.0089 0.000 89 92 -0.20393 89 93 0.41527 89 94 -0.39860 89 95 0.32617 6 Singlet-A 6.1079 202.99 0.0217 0.000 87 90 0.63414 88 90 0.19027 88 91 -0.16423 89 90 0.12583 7 Singlet-A 6.2087 199.69 0.0910 0.000 87 91 0.64553 88 90 0.19655 88 91 0.17518 8 Singlet-A 6.3259 196.00 0.0624 0.000 87 90 0.14131 87 93 -0.11507 88 91 0.17979 89 93 -0.29260 89 95 0.50325 89 98 -0.20398 9 Singlet-A 6.3610 194.91 0.1186 0.000 86 90 0.46664 87 90 -0.15625 88 91 -0.33638 89 90 0.17857 89 93 -0.13038 89 95 0.18563 10 Singlet-A 6.3867 194.13 0.0846 0.000 86 90 0.48739 87 90 0.14408 87 92 -0.25938 88 91 0.28791 89 90 -0.14493 PT64120S Sun Sep 5 03:27:07 2021 GINC-CIBELES2-330 PAULAPLA 05-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF263 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3935922 RMSD=3.534e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9537546439 4.8354387099 -0.6860780037 0 -0.9465317388 -1.3565757219 1.5745818627 0 -1.4040591493 -3.3033434584 -0.5979602197 0 -2.0784950762 -3.6572503286 -1.7277303536 0 -2.7367117583 -4.9351460623 0.0164588028 0 -0.939158819 -0.9536541383 0.1895360703 0 -2.2864011046 -0.3382045259 -0.2899317578 0 0.0442644181 0.2312083576 -0.0283744048 0 -2.2250960869 1.1445439938 0.1807163063 0 -0.7422586234 1.4409068733 0.5046224512 0 -3.6281420104 -1.0532918798 0.0096676646 0 -0.4635401278 -2.1833417204 -0.5870672373 0 1.4361974603 0.0539824972 0.5982641922 0 -3.9723353251 -1.2490089821 1.4945491931 0 -4.7681232459 -0.2955838804 -0.6932074302 0 2.338753211 1.2283325706 0.3008879259 0 -1.8127768232 -4.0701837719 0.424524753 0 2.954483804 1.3494901752 -0.9509504347 0 2.5476885614 2.2417156175 1.2417829368 0 3.7555997848 2.4457808315 -1.2628564231 0 3.3452440077 3.348878341 0.9516461515 0 -2.8616369992 -4.6354724782 -1.3052843918 0 3.9383165596 3.435528899 -0.3022505194 0 -2.1938835068 -0.3317065228 -1.3822105828 0 0.165130616 0.3426523696 -1.1122680823 0 -2.8515729556 1.3058514749 1.0603642656 0 -2.6076939872 1.8020666045 -0.6015840336 0 -0.3892063578 2.376559123 0.0683832257 0 -0.5932627339 1.5196994133 1.5870371884 0 -3.5855913122 -2.044272836 -0.4468357091 0 0.4713810676 -2.5418837522 -0.1554522236 0 -0.2866026891 -1.9183557718 -1.6270276504 0 1.9006909527 -0.8580155412 0.2125294781 0 1.3285964452 -0.0652483176 1.6787803242 0 -1.3630036763 -0.6685698139 2.1072154163 0 -3.3051941794 -1.9617170615 1.9790581684 0 -3.9288199155 -0.3073975944 2.0510352086 0 -4.9927581204 -1.6344169293 1.5868310277 0 -4.9335360008 0.6861800208 -0.2387123682 0 -5.7041203896 -0.8572047346 -0.6175957384 0 -4.5514145948 -0.1424575245 -1.7552211292 0 -1.4164139028 -3.9754057907 1.4211257723 0 2.8076322749 0.5751569106 -1.6966588502 0 2.0814224716 2.1705986075 2.2183013394 0 4.2291105404 2.5266540218 -2.2332439946 0 3.4996772818 4.1265510333 1.6891770122 0 -3.5365053928 -5.1501237033 -1.9712350084 Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF263/ #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 ipconazole_RSR CONF263 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 35 16 14 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 2 2 2 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 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 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 1259 A 1121 A 1121 1615 1259 89 89 2074.7606820942 47 47 47 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 -0.0588483365 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.846751 0.000000 10.328085 2.952825 0.000000 11.075348 4.180874 1.362532 0.000000 12.453962 4.294026 2.194596 2.260191 0.000000 8.307029 1.442481 2.521373 3.504772 4.371891 0.000000 8.907490 2.511721 3.108932 3.623059 4.629096 1.556833 0.000000 6.762737 2.464184 3.862011 4.744895 5.867457 1.555154 2.413430 0.000000 8.118493 3.135791 4.589569 5.169225 6.103389 2.460924 1.556859 2.455178 0.000000 6.736852 3.002074 4.915443 5.723647 6.698522 2.423215 2.486148 1.538205 1.546465 0.000000 10.431211 3.119611 3.221566 3.492930 3.982899 2.696833 1.549638 3.890753 2.613097 3.846340 0.000000 8.866801 2.364223 1.462566 2.466090 3.619942 1.530182 2.610679 2.529833 3.842837 3.795346 3.412889 0.000000 6.073308 2.936029 4.557373 5.615742 6.530166 2.612414 3.847134 1.536738 3.843012 2.584182 5.217283 3.165380 0.000000 11.020468 3.028773 3.898067 4.446273 4.159221 3.315185 2.618456 4.543502 3.241620 4.318449 1.536765 4.185421 5.635010 0.000000 10.992832 4.568712 4.513604 4.427769 5.114274 3.984126 2.514636 4.886572 3.050360 4.545083 1.538737 4.701524 6.346943 2.515666 0.000000 4.563283 4.370028 5.945810 6.891756 7.989350 3.939311 4.918857 2.523361 4.566200 3.095049 6.394877 4.503425 1.510675 6.884177 7.336092 0.000000 11.239640 3.071918 1.341853 2.207560 1.329787 3.245179 3.829156 4.706984 5.236682 5.614672 3.545320 2.530599 5.253072 3.710481 4.922500 6.732367 0.000000 4.027292 5.377642 6.385167 7.141548 8.533595 4.665366 5.545461 3.251319 5.305725 3.974035 7.072985 4.929118 2.526579 7.791886 7.900086 1.400322 7.347896 0.000000 4.029045 5.026732 7.053272 8.063336 8.996313 4.845175 5.689513 3.452908 5.010900 3.465321 7.107465 5.656264 2.536869 7.399984 7.981427 1.398529 7.715027 2.402005 0.000000 2.734724 6.679746 7.753489 8.455753 9.912862 5.975480 6.723313 4.494695 6.288549 4.936039 8.269369 6.299731 3.816294 8.998652 8.971813 2.436171 8.735666 1.393171 2.788173 0.000000 2.734832 6.399116 8.319208 9.256449 10.319391 6.119535 6.844817 4.645080 6.040042 4.532975 8.300273 6.890569 3.824353 8.659231 9.045130 2.435821 9.051272 2.787494 1.395021 2.426520 0.000000 12.294792 4.765755 2.097477 1.322381 1.361035 4.414317 4.452903 5.810279 6.001831 6.685051 3.892126 3.504233 6.639719 4.532202 4.779536 8.000504 2.100452 8.352999 9.112852 9.691944 10.361900 0.000000 1.771492 7.095668 8.604698 9.409651 10.711012 6.580011 7.279308 5.050378 6.593142 5.151441 8.803301 7.143470 4.301905 9.367593 9.480303 2.791791 9.483617 2.395891 2.396472 1.391312 1.389784 10.601250 0.000000 8.847187 3.368808 3.173247 3.345436 4.841755 2.105122 1.096209 2.675640 2.150123 2.968082 2.124878 2.656105 4.153134 3.504295 2.665097 5.080486 4.169622 5.433056 5.999196 6.566965 7.048087 4.355940 7.277517 0.000000 6.580098 3.367838 4.002519 4.627296 6.127795 2.143492 2.673913 1.096291 2.833377 2.154960 4.194796 2.655505 2.150549 5.142714 4.991989 2.739722 5.074148 2.969888 3.850270 4.163808 4.838415 5.829263 4.945599 2.468315 0.000000 8.742493 3.313928 5.107839 5.744867 6.328743 3.085617 2.201281 3.275070 1.091913 2.185474 2.696772 4.537753 4.490622 2.823462 3.051684 5.246170 5.512272 6.144720 5.482771 7.095881 6.525819 6.394977 7.245333 3.013358 3.840389 0.000000 8.147637 4.179974 5.245375 5.599321 6.766732 3.317209 2.186576 3.135131 1.091197 2.198631 3.093221 4.525603 4.566015 3.945261 3.012638 5.060728 6.013993 5.591485 5.492655 6.429864 6.343707 6.480863 6.753374 2.309460 3.174783 1.751508 0.000000 5.929800 4.063932 5.808204 6.518173 7.679486 3.377491 3.331318 2.190842 2.213814 1.091053 4.717842 4.607368 3.001206 5.293157 5.186066 2.968880 6.611648 3.643374 3.165502 4.353896 3.958747 7.560983 4.470597 3.563114 2.416196 2.862462 2.387590 0.000000 6.850590 2.897915 5.356617 6.324113 6.980410 2.861841 3.137122 2.162453 2.186632 1.095459 4.280055 4.296053 2.691599 4.369489 5.091584 3.214933 5.838274 4.365416 3.241309 5.281300 4.388787 7.169183 5.270201 3.847873 3.040863 2.328751 2.987930 1.755607 0.000000 10.968505 3.394656 2.523327 2.552200 3.048342 2.932239 2.150159 4.304507 3.523254 4.597422 1.091902 3.128292 5.541956 2.133305 2.125322 6.809324 2.829568 7.385414 7.670610 8.644048 8.892599 2.824068 9.309045 2.396802 4.495345 3.746167 3.971720 5.479606 5.078638 0.000000 8.648591 2.531492 2.071934 3.196556 4.006135 2.152002 3.532655 2.808668 4.579710 4.215595 4.364546 1.090377 2.870101 4.913313 5.726033 4.232004 2.808817 4.684166 5.398717 6.073651 6.647243 4.100517 6.911632 3.673344 3.054478 5.227361 5.343186 4.998179 4.546009 4.097749 0.000000 8.600027 3.316837 2.055694 2.498955 4.219610 2.157865 2.878176 2.699220 4.050562 4.004522 3.820078 1.087677 3.436580 4.876155 4.856896 4.528907 3.341921 4.651939 5.793917 5.959674 6.898088 3.757265 6.947594 2.493013 2.362456 4.919010 4.503392 4.618575 4.716405 3.506000 1.768859 0.000000 6.522585 3.195376 4.190214 5.237771 6.177940 2.841553 4.249048 2.165817 4.586216 3.515046 5.535999 2.825851 1.093749 6.024026 6.753501 2.133672 4.914551 2.708735 3.329610 4.066020 4.508989 6.265198 4.780318 4.425578 2.491759 5.290100 5.297580 3.965713 3.709798 5.651660 2.239140 3.048368 0.000000 6.538429 2.618128 4.810012 6.009581 6.557892 2.854790 4.125353 2.156797 4.041847 2.817018 5.322727 3.582197 1.092387 5.434621 6.545943 2.142978 5.242222 3.400070 2.645607 4.566053 4.031359 6.881108 4.794848 4.674241 3.051227 4.442541 4.917449 3.392145 2.492793 5.708242 3.198898 4.119617 1.762289 0.000000 8.831650 0.964624 3.776466 4.914361 4.945908 1.984543 2.590004 2.711226 2.782442 2.720941 3.111040 3.219119 3.261065 2.742423 4.424514 4.534761 3.821612 5.662653 4.950985 6.874348 6.296255 5.443103 7.124124 3.602767 3.704435 2.685158 3.871807 3.791824 2.377311 3.654536 3.463226 4.082300 3.778548 2.791463 0.000000 11.023362 2.468418 3.472074 4.256748 3.607804 3.133162 2.970193 4.478569 3.748267 4.507821 2.192722 3.835246 5.333895 1.089853 3.472343 6.696776 3.014882 7.663721 7.243525 8.932573 8.572417 4.258241 9.316817 3.897444 5.187444 3.424438 4.616523 5.565456 4.430408 2.443440 4.376671 4.702938 5.607140 5.015852 2.336826 0.000000 10.622650 3.197159 4.729406 5.378130 5.193908 3.580628 2.859828 4.516574 2.917002 3.949954 2.194071 4.742037 5.569969 1.094624 2.869745 6.686102 4.613213 7.690063 7.006999 8.809777 8.215170 5.579964 9.024372 3.846787 5.214354 2.178179 3.637527 4.864504 3.831386 3.061683 5.405856 5.421170 6.137302 5.276138 2.591720 1.769424 0.000000 12.081319 4.055773 4.520773 4.855008 4.295419 4.341375 3.539318 5.609014 4.166502 5.356822 2.165024 5.053807 6.720076 1.094677 2.653584 7.974963 4.170875 8.860174 8.485387 10.064914 9.734422 4.681062 10.442082 4.283219 6.147988 3.675190 4.720923 6.291765 5.413318 2.506771 5.806536 5.705910 7.071856 6.513852 3.791936 1.763190 1.763074 0.000000 10.731962 4.832917 5.338779 5.406831 6.040733 4.339067 2.838892 5.002973 2.778788 4.323074 2.188951 5.323192 6.455518 2.770029 1.094435 7.312406 5.727305 7.947837 7.783333 8.924469 8.777535 5.809503 9.288311 3.138372 5.184353 2.531040 2.605076 4.858253 4.781850 3.052154 6.296067 5.504999 7.021027 6.592096 4.481900 3.818555 2.690650 2.953182 0.000000 12.083095 5.262097 4.947172 4.713578 5.083025 4.833800 3.472395 5.880115 4.092421 5.582183 2.177521 5.405854 7.300186 2.759302 1.094178 8.359479 5.152844 8.941591 9.008493 10.040537 10.101715 4.777859 10.559526 3.630778 6.011029 3.953655 4.081646 6.259082 6.052350 2.434431 6.417830 5.611995 7.649985 7.440406 5.128886 3.703702 3.252010 2.443275 1.766179 0.000000 10.782892 5.055378 4.608286 4.297657 5.422348 4.181927 2.704751 4.923606 3.288766 4.703574 2.190179 4.715984 6.436535 3.481493 1.094661 7.319909 5.261032 7.694886 8.066200 8.714809 9.048413 4.821304 9.326770 2.394349 4.784822 3.593686 2.981627 5.195667 5.440627 2.502317 5.791803 4.621566 6.783342 6.809762 5.035988 4.336774 3.860365 3.686467 1.769875 1.770250 0.000000 11.074761 2.665072 2.128034 3.233399 2.153457 3.297813 4.112643 4.682973 5.329772 5.534520 3.927175 2.855223 5.005044 3.737829 5.407906 6.514223 1.076708 7.286015 7.375559 8.670936 8.748653 3.155578 9.304038 4.662585 5.250237 5.484661 6.236160 6.575145 5.558892 3.453098 2.846815 3.846969 4.709778 4.784433 3.377682 2.816686 4.490351 4.277607 6.070881 5.680140 5.882933 0.000000 4.876178 5.341007 5.829944 6.464401 8.002372 4.464688 5.363048 3.246179 5.401583 4.265781 6.854384 4.420529 2.723808 7.712286 7.691370 2.153295 6.886711 1.085006 3.388131 2.141509 3.872477 7.710022 3.377062 5.092783 2.716318 6.337326 5.659528 4.071879 4.820882 7.021166 4.189192 3.974512 2.553728 3.740489 5.780183 7.570553 7.759117 8.746977 7.878047 8.698619 7.394185 6.947717 0.000000 4.877200 4.692956 7.074175 8.175567 8.863077 4.795910 5.627007 3.599833 4.873463 3.382650 6.918863 5.770938 2.742426 6.990387 7.840613 2.151873 7.571644 3.388305 1.084458 3.872603 2.142429 9.119874 3.376579 6.124007 4.255144 5.140336 5.484103 3.281551 2.824200 7.548718 5.516741 6.092097 3.637071 2.420091 4.465119 6.793299 6.503188 8.057352 7.579582 8.821824 8.070541 7.116440 4.289490 0.000000 2.872163 7.507748 8.270165 8.847718 10.452861 6.685313 7.378060 5.257705 7.028102 5.778345 8.920935 6.849447 4.683151 9.768101 9.554421 3.417735 9.332010 2.157467 3.870941 1.082776 3.405994 10.121061 2.153915 7.081620 4.747882 7.904068 7.066062 5.162254 6.234083 9.227903 6.642878 6.365318 4.781144 5.516781 7.766646 9.729065 9.640473 10.814358 9.556129 10.617434 9.189684 9.354312 2.473230 4.955360 0.000000 2.873795 7.060211 9.191352 10.167538 11.126765 6.910910 7.571632 5.483024 6.628789 5.158476 8.969801 7.791221 4.694023 9.206818 9.674066 3.416835 9.849263 3.870346 2.158483 3.406609 1.082856 11.234152 2.153067 7.856597 5.769331 6.977831 6.924651 4.562111 4.853686 9.635489 7.552566 7.866005 5.439039 4.720687 6.842047 9.135498 8.658719 10.262587 9.309780 10.717692 9.742094 9.480586 4.955321 2.473291 4.298503 0.000000 13.169951 5.802740 3.137484 2.100895 2.153326 5.387532 5.248248 6.749471 6.780378 7.574917 4.551528 4.490081 7.642828 5.236440 5.168829 8.964704 3.142797 9.242235 10.098524 10.553405 11.319662 1.078797 11.505299 5.036539 6.679111 7.165148 7.146439 8.409310 8.112368 3.460132 5.114991 4.596158 7.263203 7.927660 6.437561 5.081757 6.307501 5.209674 6.246261 4.996003 5.114042 4.169276 8.549989 10.134412 10.922745 12.205047 0.000000 C18H24ClN3O 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 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5648789 0.0955315 0.0891700 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= 1121 RedAO= T EigKep= 1.14D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 9.70D-07 NBFU= 1117 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= 1221 1221 1221 1221 1221 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39993930289 -1400.45759942187 -0.057660118983 -1400.45756753639 0.000031885483 -1400.45787538649 -0.000307850100 -1400.45790083169 -0.000025445197 -1400.45790456669 -0.000003735002 -1400.45790483238 -0.000000265695 -1400.45790485346 -0.000000021079 -1400.45790485743 -0.000000003969 -1400.45790485775 -0.000000000318 -1400.45790485765 0.000000000103 -1400.45790485744 0.000000000203 -1400.45790486 12 1.394815891249e+03 -7.427522001981e+03 2.557539173285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243520709 LenY= 4241934369 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. PT49827S Sun Sep 5 04:01:51 2021 GINC-CIBELES2-330 PAULAPLA 05-Sep-2021 0 Single Point ipconazole_RSRCONF263 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4579049 RMSD=3.136e-09 Dipole=0.0665151,1.0421445,0.4565781 Quadrupole=-2.3099861,-15.0357724,17.3457585,-21.6177276,-0.6344357,4.603697 PG=C01 [X(C18H24Cl1N3O1)] 0 4.9537546439 4.8354387099 -0.6860780037 0 -0.9465317388 -1.3565757219 1.5745818627 0 -1.4040591493 -3.3033434584 -0.5979602197 0 -2.0784950762 -3.6572503286 -1.7277303536 0 -2.7367117583 -4.9351460623 0.0164588028 0 -0.939158819 -0.9536541383 0.1895360703 0 -2.2864011046 -0.3382045259 -0.2899317578 0 0.0442644181 0.2312083576 -0.0283744048 0 -2.2250960869 1.1445439938 0.1807163063 0 -0.7422586234 1.4409068733 0.5046224512 0 -3.6281420104 -1.0532918798 0.0096676646 0 -0.4635401278 -2.1833417204 -0.5870672373 0 1.4361974603 0.0539824972 0.5982641922 0 -3.9723353251 -1.2490089821 1.4945491931 0 -4.7681232459 -0.2955838804 -0.6932074302 0 2.338753211 1.2283325706 0.3008879259 0 -1.8127768232 -4.0701837719 0.424524753 0 2.954483804 1.3494901752 -0.9509504347 0 2.5476885614 2.2417156175 1.2417829368 0 3.7555997848 2.4457808315 -1.2628564231 0 3.3452440077 3.348878341 0.9516461515 0 -2.8616369992 -4.6354724782 -1.3052843918 0 3.9383165596 3.435528899 -0.3022505194 0 -2.1938835068 -0.3317065228 -1.3822105828 0 0.165130616 0.3426523696 -1.1122680823 0 -2.8515729556 1.3058514749 1.0603642656 0 -2.6076939872 1.8020666045 -0.6015840336 0 -0.3892063578 2.376559123 0.0683832257 0 -0.5932627339 1.5196994133 1.5870371884 0 -3.5855913122 -2.044272836 -0.4468357091 0 0.4713810676 -2.5418837522 -0.1554522236 0 -0.2866026891 -1.9183557718 -1.6270276504 0 1.9006909527 -0.8580155412 0.2125294781 0 1.3285964452 -0.0652483176 1.6787803242 0 -1.3630036763 -0.6685698139 2.1072154163 0 -3.3051941794 -1.9617170615 1.9790581684 0 -3.9288199155 -0.3073975944 2.0510352086 0 -4.9927581204 -1.6344169293 1.5868310277 0 -4.9335360008 0.6861800208 -0.2387123682 0 -5.7041203896 -0.8572047346 -0.6175957384 0 -4.5514145948 -0.1424575245 -1.7552211292 0 -1.4164139028 -3.9754057907 1.4211257723 0 2.8076322749 0.5751569106 -1.6966588502 0 2.0814224716 2.1705986075 2.2183013394 0 4.2291105404 2.5266540218 -2.2332439946 0 3.4996772818 4.1265510333 1.6891770122 0 -3.5365053928 -5.1501237033 -1.9712350084