Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization ipconazole_RSR CONF67 water EM64L-G16RevC.01 5-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-2616901/Gau-10427.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616901/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF67/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 CONF67 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 1.7349 1.4106 0.9677 1.3369 1.447 1.3298 1.3112 1.3143 1.3429 1.5497 1.5571 1.5357 1.5275 1.543 1.0992 1.5454 1.533 1.0945 1.5239 1.0918 1.0912 1.0911 1.0914 1.527 1.5274 1.0922 1.0904 1.0886 1.5033 1.0908 1.0939 1.0886 1.0917 1.0919 1.0924 1.0916 1.0916 1.392 1.3938 1.0784 1.3873 1.0812 1.3865 1.0836 1.385 1.0816 1.3857 1.0815 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 108.7764 121.4702 109.531 128.8749 102.5789 102.1444 111.7627 108.794 111.0114 103.1285 113.8714 107.7956 102.4824 119.5998 105.3574 114.6073 107.0537 106.8391 106.2069 115.6157 107.4176 112.0439 108.1391 107.132 104.1007 110.1395 112.8544 109.9808 112.8226 106.9641 105.8803 109.9006 111.8417 110.5151 112.0246 106.7245 114.8595 109.4172 109.4109 109.453 106.8745 106.4759 114.342 107.9856 106.7614 110.1007 109.9114 107.4692 114.5529 110.2095 106.7137 110.3658 108.4102 106.1695 112.8008 111.7653 109.8647 107.7152 107.4577 106.9745 111.4409 111.1122 111.5271 107.3689 107.6408 107.5434 122.0241 119.9954 117.9702 110.6221 122.83 126.5446 121.3827 119.7751 118.8414 121.5881 119.7029 118.7089 119.1861 120.1717 120.642 118.9616 120.3135 120.7248 115.1182 121.5198 123.3619 119.5567 119.5336 120.9082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 85.9294 -160.8546 -42.395 176.7224 0.4301 -59.3981 63.5208 178.8233 116.1119 -120.9692 -5.6666 -0.7563 179.857 -176.6937 3.9196 0.022 179.9675 0.7081 -179.9334 -0.4539 179.6016 77.6589 -50.3835 -170.4842 -39.0405 -167.0829 72.8164 -155.5531 76.4045 -43.6962 -97.2954 27.6509 147.1753 21.4898 146.4361 -94.0395 142.2396 -92.8141 26.7103 61.9293 -59.8366 -178.0364 -65.2494 172.9847 54.7849 -179.0097 59.2244 -58.9753 42.3181 -75.5467 164.9932 173.4517 55.5869 -63.8732 -68.2692 173.866 54.4059 80.9852 -155.4762 -39.1778 -41.2627 82.2758 -161.4257 -159.663 -36.1245 80.174 4.1881 -115.1844 126.4684 -122.9275 117.7 -0.6472 119.2276 -0.1449 -118.492 65.0699 -60.0913 -174.9495 -173.0542 61.7846 -53.0736 -54.6108 -179.772 65.3698 -28.8084 90.159 -150.9719 89.1658 -151.8669 -32.9977 -151.5043 -32.537 86.3322 -56.0009 65.5503 -175.8622 -179.5203 -57.9692 60.6183 65.5532 -172.8956 -54.3081 -60.6017 179.7003 59.7234 66.0702 -53.6278 -173.6047 -178.748 61.554 -58.4229 -103.4804 75.3275 21.5986 -159.5935 137.4878 -43.7043 178.4791 -1.1989 -0.3519 179.9701 -178.4082 1.6964 0.4474 -179.4479 -0.1281 179.9832 179.5528 -0.3359 -0.0595 -179.8959 179.8369 0.0005 -179.9075 0.5335 -0.0193 -179.5784 179.9999 -0.441 -0.1644 179.3948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2169.1494786048 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= 1.11D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.29D-07 NBFU= 657 Berny optimization. local minimum Step number 27 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00263 0.00316 0.00409 0.00425 0.00530 0.00593 0.00650 0.00900 0.01397 0.01628 0.01945 0.02178 0.02221 0.02230 0.02252 0.02270 0.02273 0.02278 0.02281 0.02299 0.02395 0.02582 0.02655 0.03477 0.03837 0.03895 0.04057 0.04185 0.04401 0.04578 0.04811 0.04932 0.05036 0.05247 0.05353 0.05424 0.05450 0.05506 0.05539 0.05553 0.05602 0.05608 0.05727 0.06166 0.06268 0.06649 0.07160 0.07261 0.07762 0.08778 0.09527 0.09864 0.10409 0.12993 0.13444 0.14050 0.15280 0.15766 0.15900 0.15913 0.15981 0.15999 0.16000 0.16000 0.16004 0.16009 0.16029 0.16035 0.16171 0.16605 0.16860 0.17597 0.18030 0.19001 0.21160 0.21835 0.22052 0.23247 0.23610 0.23744 0.24618 0.24874 0.25090 0.25551 0.26676 0.27009 0.27878 0.28458 0.28633 0.29227 0.29656 0.29857 0.30300 0.31433 0.32661 0.33738 0.33922 0.34122 0.34304 0.34344 0.34542 0.34594 0.34627 0.34630 0.34651 0.34666 0.34679 0.34710 0.34784 0.34948 0.35077 0.35274 0.35565 0.35784 0.35809 0.35818 0.36184 0.36188 0.36477 0.39280 0.41401 0.43062 0.43236 0.45784 0.47049 0.47591 0.48018 0.48871 0.49958 0.52808 0.53956 0.55039 0.60046 0.62580 -1.56514164e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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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1.91442 1.94600 1.93244 1.95171 1.86962 2.00255 1.91621 1.89650 1.91980 1.85619 1.86681 1.99910 1.87948 1.85774 1.91347 1.91341 1.89769 1.99865 1.91299 1.86235 1.92181 1.89598 1.86657 1.95617 1.94675 1.91318 1.88580 1.88367 1.87541 1.93535 1.93698 1.93925 1.88105 1.88506 1.88391 2.12327 2.09752 2.06206 1.92757 2.14226 2.21333 2.11896 2.08759 2.07654 2.12027 2.08715 2.07571 2.07304 2.10571 2.10442 2.07164 2.10727 2.10428 2.00165 2.12521 2.15628 2.08180 2.08112 2.12026 1.35457 -2.94851 -0.87819 3.04549 0.00833 -1.15777 0.97551 3.00803 1.85776 -2.29215 -0.25963 -0.01542 3.13249 -3.04325 0.10466 0.00127 3.13387 0.01502 -3.13321 -0.01013 3.14064 1.37403 -0.86455 -2.94910 -0.66175 -2.90032 1.29832 -2.72062 1.32399 -0.76056 -1.69221 0.50104 2.58054 0.37223 2.56548 -1.63820 2.50400 -1.58594 0.49356 1.13961 -0.97507 -3.05705 -1.05933 3.10917 1.02720 -3.06989 1.09861 -0.98337 0.70867 -1.33962 2.85912 2.98304 0.93474 -1.14970 -1.21696 3.01793 0.93349 1.50572 -2.60509 -0.56892 -0.62708 1.54530 -2.70172 -2.71375 -0.54137 1.49480 0.05880 -2.02836 2.18681 -2.16886 2.02716 -0.04086 2.05046 -0.03670 -2.10472 1.14129 -1.02826 -3.04350 -3.00641 1.10723 -0.90801 -0.93251 -3.10206 1.16589 -0.47569 1.59963 -2.60004 1.57295 -2.63492 -0.55141 -2.61780 -0.54247 1.54104 -0.93416 1.18298 -3.02533 -3.10464 -0.98750 1.08738 1.16294 -3.00310 -0.92823 -1.04425 -3.13441 1.05244 1.17532 -0.91483 -3.01117 -3.09899 1.09405 -1.00229 -1.93533 1.17809 0.22953 -2.94023 2.26825 -0.90152 3.10147 -0.02566 -0.01250 -3.13964 -3.09985 0.03062 0.01454 -3.13817 -0.00025 -3.13569 3.12697 -0.00847 -0.00375 3.13655 -3.13429 0.00601 -3.13268 0.01163 0.00276 -3.13611 3.13465 -0.00966 -0.00565 3.13323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000397 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.548585e-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 1.7712 1.44 0.9682 1.3628 1.4599 1.341 1.3242 1.3299 1.3599 1.5561 1.5652 1.5425 1.5369 1.5539 1.098 1.5556 1.5421 1.0928 1.534 1.0924 1.0924 1.0932 1.0929 1.5364 1.5354 1.0906 1.0892 1.089 1.5116 1.0917 1.095 1.0916 1.0941 1.0945 1.0954 1.0945 1.0944 1.3979 1.4008 1.0783 1.395 1.0838 1.3925 1.0849 1.3895 1.0828 1.3915 1.0828 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 21 108.2355 121.6448 109.4566 128.5776 102.6981 102.7102 111.1143 108.7605 109.973 103.6315 114.5739 108.4468 102.7634 118.4922 104.8694 115.1777 107.5196 107.1593 106.1661 115.791 106.6116 112.5229 108.1885 107.2075 104.5891 109.5783 112.4487 109.5497 113.1855 107.4527 106.0237 109.6883 111.4975 110.7193 111.8249 107.1213 114.7389 109.7908 108.6609 109.9966 106.3522 106.9595 114.5392 107.6871 106.44 109.6347 109.6297 108.7295 114.514 109.6067 106.7053 110.1114 108.6316 106.946 112.0814 111.5402 109.617 108.0479 107.9259 107.4529 110.8873 110.9806 111.111 107.7763 108.0058 107.9401 121.6544 120.1794 118.1473 110.4412 122.7428 126.8149 121.4078 119.6102 118.9769 121.4829 119.5849 118.9293 118.7765 120.6481 120.5744 118.6962 120.7375 120.5662 114.6863 121.7656 123.546 119.2788 119.2391 121.4819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 77.6127 -168.9357 -50.315 174.4963 0.4779 -66.3395 55.8896 172.3447 106.44 -131.331 -14.8759 -0.8859 179.4774 -174.3699 5.9935 0.0744 179.5568 0.8635 -179.5182 -0.583 179.945 78.7277 -49.5352 -168.9698 -37.9133 -166.1761 74.3893 -155.8774 75.8598 -43.5748 -96.9585 28.7051 147.8509 21.3253 146.9888 -93.8653 143.4653 -90.8711 28.2747 65.2973 -55.8666 -175.1551 -60.6931 178.1431 58.8545 -175.8893 62.9469 -56.3417 40.6026 -76.7561 163.8134 170.9154 53.5567 -65.8738 -69.7273 172.914 53.4835 86.2679 -149.2632 -32.6006 -35.9346 88.5343 -154.8032 -155.4912 -31.0223 85.6402 3.3703 -116.2145 125.2969 -124.2638 116.1514 -2.3372 117.4841 -2.1006 -120.5892 65.3923 -58.9138 -174.3782 -172.2541 63.4398 -52.0246 -53.4265 -177.7326 66.8031 -27.255 91.6521 -148.9722 90.1233 -150.9695 -31.5938 -149.9879 -31.0808 88.2949 -53.5229 67.7804 -173.3383 -177.8831 -56.5798 62.3014 66.6323 -172.0644 -53.1831 -59.8332 -179.5898 60.2988 67.3404 -52.4162 -172.5276 -177.5595 62.6839 -57.4276 -110.8904 67.4964 13.1472 -168.466 129.9562 -51.6569 177.7029 -1.4688 -0.7156 -179.8873 -177.6098 1.753 0.8329 -179.8043 -0.0147 -179.662 179.1621 -0.4851 -0.2147 179.7114 -179.5816 0.3445 -179.4896 0.6659 0.1579 -179.6866 179.6024 -0.553 -0.3239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0603826657 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 6.774912 0.000000 6.533514 2.965926 0.000000 6.574931 2.872958 1.336918 0.000000 7.945800 4.792731 2.174204 2.239961 0.000000 6.876140 1.410565 2.506803 3.057847 4.501171 0.000000 8.385123 2.451943 3.129759 3.747920 4.627960 1.549656 0.000000 6.781069 2.414432 3.827079 4.486456 5.912361 1.557106 2.433548 0.000000 9.055485 2.979702 4.557067 5.058012 6.135270 2.399552 1.527476 2.449294 0.000000 8.284386 3.233592 4.878466 5.525190 6.766597 2.481116 2.406139 1.545359 1.523865 0.000000 9.239436 3.051368 3.254396 3.543169 4.059726 2.672923 1.543023 3.894916 2.583978 3.837979 0.000000 6.057633 2.429310 1.446982 2.429184 3.583850 1.535720 2.585737 2.498933 3.777046 3.716427 3.389787 0.000000 6.025341 2.752401 4.676718 5.064131 6.830786 2.615067 3.778797 1.532981 3.587659 2.552728 5.100223 3.388106 0.000000 9.828275 3.206568 4.263293 4.109160 4.965327 3.443123 2.587238 4.583772 2.985577 4.375119 1.527021 4.433641 5.493307 0.000000 10.487754 4.530458 4.277397 4.754486 4.630622 3.918386 2.506186 4.915280 3.268816 4.564895 1.527419 4.464485 6.280878 2.493660 0.000000 4.522593 3.218874 4.522858 4.833326 6.651086 3.199386 4.649028 2.554401 4.839582 3.912070 5.847021 3.337261 1.503255 6.326985 7.106079 0.000000 7.393272 4.186989 1.329832 2.178199 1.314346 3.577662 3.767095 4.851260 5.286632 5.738866 3.590028 2.505514 5.868450 4.764792 4.192038 5.740794 0.000000 3.988836 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3.631749 4.004402 3.396706 4.574536 4.994453 4.603744 2.506492 2.798122 3.553129 3.420964 4.744865 0.000000 9.322042 2.598215 4.298286 4.028613 5.172644 3.257199 2.839383 4.344059 3.096109 4.281547 2.193866 4.355485 4.999278 1.091613 3.483061 5.805410 4.963072 5.812303 6.920481 6.900323 7.863683 4.589345 7.833741 3.874577 5.232422 2.456083 3.669331 5.175255 4.640686 2.521559 4.964951 5.110371 4.484169 5.838560 2.409905 0.000000 10.695832 3.906088 5.237348 5.295638 5.897772 4.035289 2.939525 4.874923 2.788003 4.278856 2.189036 5.219888 5.816758 1.094101 2.750823 6.873926 5.598814 7.158776 7.870153 8.328657 8.951227 5.673154 9.135718 3.741672 5.662273 2.321878 2.792516 4.935209 4.664447 3.046493 6.033501 5.690083 5.420034 6.457318 3.911633 1.768817 0.000000 10.532970 4.061297 4.718583 4.456701 4.841063 4.382058 3.531094 5.629360 4.048032 5.463179 2.165082 5.179083 6.537293 1.094519 2.767915 7.290515 4.924792 7.325356 8.272134 8.301091 9.153394 4.512472 9.146339 4.287981 6.347372 3.675552 4.251328 6.158444 5.984449 2.398554 5.969509 5.779302 6.153916 7.369690 3.637473 1.767787 1.764469 0.000000 11.057309 4.976518 4.998052 5.594463 5.328272 4.310274 2.773788 5.078914 3.115438 4.451430 2.180972 5.041741 6.473114 2.828844 1.095413 7.446686 4.822005 8.045178 8.050307 9.099809 9.101486 5.726074 9.564459 2.720361 5.404886 3.577620 2.618057 4.568296 5.237105 3.050371 6.091351 5.021833 6.515606 7.008131 4.989306 3.814751 2.623120 3.225145 0.000000 11.109896 5.186660 4.650544 4.961334 4.311344 4.772246 3.491375 5.940548 4.309252 5.680697 2.181465 5.195902 7.251578 2.710092 1.094511 7.990089 4.241027 8.339059 8.633941 9.241166 9.508005 4.723798 9.770782 3.580089 6.288762 4.554648 4.129239 5.966595 6.495448 2.489181 6.224271 5.343898 7.225834 7.977798 4.861795 3.743033 2.990231 2.511359 1.769169 0.000000 10.182961 4.885415 3.860425 4.633552 3.881277 4.019229 2.780536 5.019335 3.831717 4.885665 2.183040 4.187464 6.475740 3.475163 1.094431 7.136988 3.335610 7.695267 7.541832 8.545259 8.402976 4.579321 8.852918 2.350944 5.095990 4.465297 3.701512 4.945788 5.867773 2.456830 5.272986 4.024825 6.708425 7.124834 4.728037 4.339071 3.792555 3.733550 1.771686 1.770218 0.000000 7.918370 4.794860 2.127272 3.234264 2.156319 3.857635 3.774212 4.928579 5.252145 5.662704 3.756043 2.846234 6.129196 5.196527 3.842079 6.120569 1.078274 6.529996 6.150106 6.931480 6.568431 3.157764 6.932428 3.251533 4.626616 5.918304 5.651206 5.755769 6.711054 3.159413 3.642257 2.503667 6.631240 6.903929 4.491417 5.571817 5.939758 5.472762 4.697086 4.333656 3.063676 0.000000 4.875250 2.938006 4.850344 4.600678 6.784137 3.779010 5.207087 3.787213 5.443330 4.961451 5.964737 4.085093 2.748406 6.073253 7.437216 2.150721 6.191099 1.083768 3.386867 2.141333 3.871646 5.889419 3.375418 5.889705 4.387580 5.177826 6.531484 5.841365 4.951439 5.764857 3.393285 4.940054 2.399217 3.573896 3.346125 5.203044 6.651533 6.791491 7.867777 8.099573 7.679303 6.825179 0.000000 4.874693 4.823202 5.277911 6.068638 7.378678 4.139682 5.321304 3.112224 5.525769 4.289564 6.714491 3.910563 2.720914 7.588457 7.653584 2.154081 6.210095 3.387277 1.084903 3.870905 2.139585 7.235753 3.375527 5.217110 2.492107 6.034620 6.330431 4.340535 4.585466 6.725285 3.367908 3.729304 3.761892 2.637861 5.491933 7.231674 7.959852 8.516957 7.879182 8.636655 7.405511 6.167334 4.288764 0.000000 2.872568 4.894511 5.609248 5.239246 7.276986 5.508249 7.034764 5.638445 7.586344 7.049639 7.689395 5.128764 4.697751 7.999832 9.090804 3.416361 6.832185 2.158316 3.868827 1.082794 3.406209 6.358448 2.152574 7.523925 5.872062 7.466708 8.671430 7.775482 7.180725 7.211150 4.124142 5.869901 4.713246 5.394764 4.981906 7.192555 8.745629 8.563058 9.696879 9.687385 9.138604 7.497994 2.472043 4.953688 0.000000 2.873521 6.211867 5.978575 6.564047 7.829775 5.758844 7.116147 5.205938 7.643079 6.591078 8.281572 4.986078 4.681283 9.202021 9.264369 3.418549 6.843791 3.870761 2.157104 3.405861 1.082830 7.619914 2.154364 7.004526 4.624645 8.083434 8.517757 6.716755 6.931892 7.996891 4.099155 4.887520 5.534183 4.825136 6.616975 8.772692 9.776497 9.986040 9.701819 10.136860 8.904184 6.897304 4.954462 2.470867 4.298393 0.000000 8.026757 4.789683 3.138733 2.102785 2.152795 5.098844 5.399544 6.609930 6.756940 7.496750 4.595309 4.488669 7.221909 5.019386 5.354906 6.982267 3.143334 6.539434 7.569300 6.719290 7.733248 1.078842 7.314620 5.764281 6.902437 6.747609 7.418882 8.139473 8.242143 3.523793 4.770865 5.189714 7.173821 8.291096 3.866963 4.935258 6.105928 4.730232 6.410140 5.222838 5.373918 4.171810 6.341523 8.138585 6.681107 8.404493 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791915 0.1513446 0.1212321 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= 678 678 678 678 678 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 2154.4947277390 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 -0.0600723845 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 2154.2371228968 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 -0.0597730745 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 2154.7113847644 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 -0.0602223243 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 2157.7243498312 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 -0.0603161345 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 2156.4515470055 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 -0.0602590404 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 2155.7647772741 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 -0.0602019805 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 2156.2640205693 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 -0.0602431274 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 2156.3350564893 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 -0.0602861649 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 2156.0205676796 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 -0.0602920302 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 2156.5286910116 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 -0.0603768185 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 2155.3466172694 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 -0.0604495374 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 2156.0719094515 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 -0.0604117608 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 2156.1926113987 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 -0.0603495666 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 2155.7717450919 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 -0.0606742491 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 2156.0158439481 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 -0.0604901034 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 2156.0542001006 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 -0.0604406054 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 2156.6516123615 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 -0.0604975436 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 2155.6722112728 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 -0.0604213574 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 2155.7952159990 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 -0.0604330961 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 2155.6548591464 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 -0.0604299665 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 2155.7892676559 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 -0.0604403886 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 2155.7377295634 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 -0.0604330429 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 2155.7888289502 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 -0.0604342001 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 2155.9491756585 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 -0.0604436621 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 2155.9444561529 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 -0.0604417244 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 2155.9528888997 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 -0.0604434028 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.99D-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= 678 678 678 678 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.74452143141 -1400.01085298032 -0.266331548916 -1400.35986550565 -0.349012525322 -1400.37784162911 -0.017976123459 -1400.38915476724 -0.011313138132 -1400.38956574215 -0.000410974908 -1400.38961817106 -0.000052428913 -1400.38962081459 -0.000002643535 -1400.38962104961 -0.000000235016 -1400.38962109501 -0.000000045396 -1400.38962109724 -0.000000002232 -1400.38962109731 -0.000000000076 -1400.38962109756 -0.000000000246 -1400.38962109751 0.000000000044 -1400.38962109723 0.000000000280 -1400.38962110 15 1.395751470890e+03 -7.617432707173e+03 2.652195010818e+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. 8.12562253e-01 -1.46905086e+00 -1.52446326e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.014775582 -0.004567193 0.000706747 0.001648109 0.003874191 0.014480100 -0.000085970 0.006122867 -0.010308020 0.004947225 0.009639443 0.015294714 -0.002243012 -0.015120796 0.000546236 -0.000627993 -0.002767938 -0.013563975 -0.002338596 -0.002214205 -0.001849865 0.001356353 0.002250459 -0.004283274 -0.005403527 0.002206422 0.000460446 -0.002029835 0.004287692 -0.002032860 0.002163058 -0.002988829 0.000522653 0.004526645 0.003919462 -0.005637603 -0.000062598 0.004490507 0.000836231 -0.001177956 0.000776280 0.004739532 -0.003147391 -0.002636745 -0.002373152 -0.001382405 0.001455935 0.000156014 -0.002570258 -0.000848164 -0.016568656 -0.002081100 0.001040446 0.003937939 -0.001500189 0.001343106 -0.004440052 0.001323422 -0.001533460 0.005160123 0.001782773 0.000121829 -0.004861607 0.000143801 -0.008525598 0.015796154 -0.007477423 0.002231140 -0.000239802 0.000897119 0.000094470 0.000514654 0.000354865 -0.000395947 0.001030580 0.000855832 0.000033928 0.000909884 -0.000832728 -0.000618198 -0.000296929 -0.000297066 -0.000306130 -0.001692149 0.000232088 0.001092676 0.000599070 0.001446311 0.000584050 -0.000430486 -0.000333723 0.000403247 0.001479708 -0.001242093 -0.000184792 -0.000133337 -0.000625163 -0.001284387 0.001112048 0.000016909 0.000459027 -0.000837208 -0.000553801 -0.002209330 0.001072165 0.001811149 0.000969314 0.000220606 -0.001223046 0.000901020 -0.000669906 -0.000507814 -0.001888760 0.000698867 -0.001011134 0.001722449 -0.000202908 -0.000719877 -0.001451032 0.001430034 0.001098843 -0.000594126 -0.001643478 -0.000255208 0.000720815 -0.000207127 -0.001005171 0.000041148 0.000800156 -0.000921462 0.000164584 -0.000810942 0.001002978 -0.000417112 0.000686837 0.001118989 -0.000210484 -0.000668512 0.000154490 -0.000183283 0.000560351 0.016568656 0.004183428 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39367548044 -1400.39367712352 -0.000001643084 -1400.39367712719 -0.000000003663 -1400.39367713888 -0.000000011695 -1400.39367713922 -0.000000000333 -1400.39367713945 -0.000000000232 -1400.39367713947 -0.000000000019 -1400.39367713946 0.000000000005 -1400.39367714 8 1.395099193384e+03 -7.590558116237e+03 2.639165270137e+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) PT338445.800S Sun Sep 5 05:53:06 2021 9.04200359e-01 -1.62380818e+00 -1.53992613e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3936771 5.998E-9 2.449E-6 -8.0973516,-7.2290472,15.3263987,-3.6329157,1.9964155,-1.2475403 C01 [X(C18H24Cl1N3O1)] -1.3942353 0.8235122 -1.7898714 -0.000000595 0.000000147 0.000005080 0.000001589 -0.000001498 0.000003756 0.000004492 0.000004653 -0.000002561 -0.000002057 0.000002894 -0.000002643 -0.000005971 -0.000002002 0.000001722 -0.000002633 0.000005716 -0.000008022 0.000000124 0.000001308 -0.000002431 0.000002159 -0.000008905 0.000006404 0.000002827 -0.000004600 0.000000219 -0.000002422 0.000005007 -0.000004204 -0.000001274 -0.000003743 -0.000002092 -0.000002676 -0.000001536 0.000003348 0.000003799 0.000002624 -0.000000359 -0.000002931 0.000001049 -0.000003824 0.000000562 0.000001784 -0.000001393 -0.000000879 0.000000954 0.000002629 0.000004243 -0.000001224 0.000000882 -0.000000828 -0.000001018 0.000003446 0.000001284 0.000000412 0.000002021 -0.000001533 -0.000000645 0.000003711 0.000000253 0.000001022 0.000003330 0.000001729 -0.000003747 -0.000001851 0.000000463 -0.000000074 0.000003331 0.000000755 -0.000000475 -0.000001905 -0.000000006 0.000002487 -0.000000273 -0.000000926 -0.000000389 0.000000317 0.000001035 0.000000478 -0.000001140 0.000002120 0.000001514 -0.000000891 0.000000365 -0.000000444 -0.000000801 -0.000001294 0.000001680 -0.000001189 -0.000000264 -0.000000826 0.000001933 0.000001669 0.000000772 -0.000000885 -0.000000792 -0.000000176 0.000001412 0.000000466 -0.000000460 0.000001009 -0.000001717 -0.000001230 0.000000531 -0.000000734 -0.000000689 -0.000002570 -0.000000757 -0.000000461 -0.000003098 -0.000001644 -0.000001136 -0.000003097 0.000000312 0.000000158 -0.000003642 -0.000000449 -0.000000290 -0.000003533 0.000001368 0.000000530 -0.000002821 0.000002407 0.000000331 -0.000000830 -0.000001252 -0.000000111 0.000002105 0.000001408 0.000001153 0.000002615 -0.000001276 -0.000000452 0.000003456 0.000001605 0.000000528 0.000003834 -0.000002123 -0.000001074 -0.000001037 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-CIBELES2-327 PAULAPLA Optimization ipconazole_RSR CONF67 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 CONF67 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/CONF67/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 1.7712 1.44 0.9682 1.3628 1.4599 1.341 1.3242 1.3299 1.3599 1.5561 1.5652 1.5425 1.5369 1.5539 1.098 1.5556 1.5421 1.0928 1.534 1.0924 1.0924 1.0932 1.0929 1.5364 1.5354 1.0906 1.0892 1.089 1.5116 1.0917 1.095 1.0916 1.0941 1.0945 1.0954 1.0945 1.0944 1.3979 1.4008 1.0783 1.395 1.0838 1.3925 1.0849 1.3895 1.0828 1.3915 1.0828 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 21 108.2355 121.6448 109.4566 128.5776 102.6981 102.7102 111.1143 108.7605 109.973 103.6315 114.5739 108.4468 102.7634 118.4922 104.8694 115.1777 107.5196 107.1593 106.1661 115.791 106.6116 112.5229 108.1885 107.2075 104.5891 109.5783 112.4487 109.5497 113.1855 107.4527 106.0237 109.6883 111.4975 110.7193 111.8249 107.1213 114.7389 109.7908 108.6609 109.9966 106.3522 106.9595 114.5392 107.6871 106.44 109.6347 109.6297 108.7295 114.514 109.6067 106.7053 110.1114 108.6316 106.946 112.0814 111.5402 109.617 108.0479 107.9259 107.4529 110.8873 110.9806 111.111 107.7763 108.0058 107.9401 121.6544 120.1794 118.1473 110.4412 122.7428 126.8149 121.4078 119.6102 118.9769 121.4829 119.5849 118.9293 118.7765 120.6481 120.5744 118.6962 120.7375 120.5662 114.6863 121.7656 123.546 119.2788 119.2391 121.4819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 77.6127 -168.9357 -50.315 174.4963 0.4779 -66.3395 55.8896 172.3447 106.44 -131.331 -14.8759 -0.8859 179.4774 -174.3699 5.9935 0.0744 179.5568 0.8635 -179.5182 -0.583 179.945 78.7277 -49.5352 -168.9698 -37.9133 -166.1761 74.3893 -155.8774 75.8598 -43.5748 -96.9585 28.7051 147.8509 21.3253 146.9888 -93.8653 143.4653 -90.8711 28.2747 65.2973 -55.8666 -175.1551 -60.6931 178.1431 58.8545 -175.8893 62.9469 -56.3417 40.6026 -76.7561 163.8134 170.9154 53.5567 -65.8738 -69.7273 172.914 53.4835 86.2679 -149.2632 -32.6006 -35.9346 88.5343 -154.8032 -155.4912 -31.0223 85.6402 3.3703 -116.2145 125.2969 -124.2638 116.1514 -2.3372 117.4841 -2.1006 -120.5892 65.3923 -58.9138 -174.3782 -172.2541 63.4398 -52.0246 -53.4265 -177.7326 66.8031 -27.255 91.6521 -148.9722 90.1233 -150.9695 -31.5938 -149.9879 -31.0808 88.2949 -53.5229 67.7804 -173.3383 -177.8831 -56.5798 62.3014 66.6323 -172.0644 -53.1831 -59.8332 -179.5898 60.2988 67.3404 -52.4162 -172.5276 -177.5595 62.6839 -57.4276 -110.8904 67.4964 13.1472 -168.466 129.9562 -51.6569 177.7029 -1.4688 -0.7156 -179.8873 -177.6098 1.753 0.8329 -179.8043 -0.0147 -179.662 179.1621 -0.4851 -0.2147 179.7114 -179.5816 0.3445 -179.4896 0.6659 0.1579 -179.6866 179.6024 -0.553 -0.3239 179.5207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00275 0.00287 0.00307 0.00403 0.00482 0.00529 0.00647 0.00811 0.01005 0.01557 0.01572 0.01719 0.01766 0.01854 0.02053 0.02155 0.02225 0.02448 0.02526 0.02643 0.02863 0.02890 0.03687 0.03721 0.03808 0.03853 0.03906 0.04005 0.04161 0.04195 0.04313 0.04437 0.04538 0.04541 0.04558 0.04595 0.04702 0.04753 0.04825 0.04884 0.05031 0.05299 0.05641 0.05819 0.05994 0.06322 0.06748 0.07296 0.07520 0.07976 0.08305 0.08617 0.09467 0.11126 0.11159 0.11452 0.11773 0.11832 0.11948 0.12097 0.12346 0.12556 0.13038 0.13130 0.13361 0.14188 0.14206 0.14797 0.14959 0.15615 0.16924 0.17099 0.17863 0.18069 0.18567 0.18652 0.19194 0.19310 0.19888 0.20378 0.21417 0.21642 0.22534 0.22895 0.23198 0.24520 0.24811 0.25478 0.26123 0.26636 0.27188 0.27883 0.29101 0.29154 0.30140 0.30789 0.31400 0.32102 0.32589 0.32734 0.32776 0.32880 0.32963 0.33036 0.33210 0.33235 0.33434 0.33533 0.33847 0.33924 0.33969 0.34081 0.34410 0.34759 0.35005 0.35482 0.35618 0.35987 0.36122 0.36636 0.36801 0.37197 0.37518 0.40389 0.40866 0.41790 0.42533 0.46076 0.46203 0.48326 0.49817 0.50169 0.51409 0.55426 Angle between quadratic step and forces= 68.74 degrees. 1 2 0.00008374 0.00000000 0.00000000 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 3.34713 2.72126 1.82971 2.57541 2.75872 2.53421 2.50245 2.51306 2.56975 2.94052 2.95774 2.91498 2.90430 2.93643 2.07489 2.93970 2.91409 2.06516 2.89893 2.06427 2.06430 2.06585 2.06521 2.90335 2.90147 2.06096 2.05822 2.05787 2.85642 2.06293 2.06921 2.06285 2.06755 2.06834 2.07003 2.06833 2.06817 2.64156 2.64722 2.03764 2.63610 2.04802 2.63153 2.05017 2.62569 2.04618 2.62956 2.04625 2.03872 1.88907 2.12310 1.91038 2.24410 1.79242 1.79263 1.93931 1.89823 1.91939 1.80871 1.99969 1.89275 1.79356 2.06808 1.83032 2.01023 1.87657 1.87028 1.85295 2.02093 1.86072 1.96389 1.88824 1.87112 1.82542 1.91250 1.96260 1.91200 1.97546 1.87540 1.85046 1.91442 1.94600 1.93242 1.95171 1.86962 2.00257 1.91621 1.89649 1.91980 1.85620 1.86680 1.99909 1.87949 1.85773 1.91349 1.91340 1.89769 1.99865 1.91300 1.86236 1.92181 1.89598 1.86656 1.95619 1.94674 1.91318 1.88579 1.88366 1.87541 1.93535 1.93698 1.93925 1.88105 1.88506 1.88391 2.12327 2.09753 2.06206 1.92756 2.14227 2.21334 2.11897 2.08759 2.07654 2.12028 2.08715 2.07571 2.07304 2.10571 2.10442 2.07164 2.10727 2.10428 2.00165 2.12521 2.15628 2.08181 2.08112 2.12026 1.35460 -2.94848 -0.87816 3.04553 0.00834 -1.15784 0.97546 3.00798 1.85773 -2.29216 -0.25963 -0.01546 3.13247 -3.04333 0.10461 0.00130 3.13386 0.01507 -3.13318 -0.01018 3.14063 1.37406 -0.86455 -2.94908 -0.66171 -2.90032 1.29834 -2.72057 1.32400 -0.76052 -1.69225 0.50100 2.58048 0.37220 2.56544 -1.63826 2.50394 -1.58600 0.49349 1.13965 -0.97506 -3.05703 -1.05929 3.10918 1.02721 -3.06985 1.09863 -0.98335 0.70865 -1.33965 2.85908 2.98304 0.93474 -1.14972 -1.21697 3.01792 0.93346 1.50566 -2.60513 -0.56899 -0.62718 1.54521 -2.70183 -2.71383 -0.54144 1.49470 0.05882 -2.02833 2.18684 -2.16881 2.02723 -0.04079 2.05048 -0.03666 -2.10468 1.14131 -1.02824 -3.04347 -3.00640 1.10723 -0.90800 -0.93247 -3.10202 1.16593 -0.47569 1.59963 -2.60005 1.57295 -2.63492 -0.55142 -2.61778 -0.54246 1.54104 -0.93415 1.18299 -3.02532 -3.10465 -0.98750 1.08737 1.16295 -3.00309 -0.92822 -1.04429 -3.13443 1.05241 1.17531 -0.91483 -3.01117 -3.09900 1.09404 -1.00230 -1.93540 1.17803 0.22946 -2.94029 2.26816 -0.90158 3.10150 -0.02564 -0.01249 -3.13963 -3.09988 0.03060 0.01454 -3.13818 -0.00026 -3.13569 3.12697 -0.00847 -0.00375 3.13656 -3.13429 0.00601 -3.13269 0.01162 0.00276 -3.13612 3.13465 -0.00965 -0.00565 3.13323 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00002 0.00003 0.00001 0.00002 0.00003 0.00003 0.00004 0.00005 -0.00007 -0.00005 -0.00004 -0.00005 -0.00003 -0.00003 -0.00007 -0.00005 -0.00004 0.00003 0.00004 0.00005 0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 0.00007 0.00006 0.00009 0.00011 0.00010 0.00012 0.00009 0.00008 0.00011 0.00000 -0.00000 -0.00001 -0.00002 -0.00003 -0.00004 0.00001 0.00000 -0.00000 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00002 -0.00007 -0.00007 -0.00007 -0.00002 -0.00003 -0.00001 -0.00003 -0.00004 -0.00002 -0.00004 -0.00005 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00010 0.00008 0.00010 0.00008 0.00011 0.00009 -0.00004 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 3.34713 2.72128 1.82972 2.57541 2.75872 2.53421 2.50245 2.51306 2.56975 2.94052 2.95771 2.91499 2.90428 2.93644 2.07489 2.93972 2.91410 2.06517 2.89893 2.06427 2.06429 2.06585 2.06521 2.90334 2.90146 2.06096 2.05822 2.05787 2.85641 2.06293 2.06920 2.06285 2.06755 2.06834 2.07003 2.06833 2.06818 2.64156 2.64722 2.03764 2.63610 2.04802 2.63153 2.05017 2.62569 2.04618 2.62956 2.04625 2.03871 1.88906 2.12309 1.91037 2.24412 1.79242 1.79263 1.93930 1.89823 1.91937 1.80871 1.99970 1.89276 1.79354 2.06808 1.83033 2.01022 1.87659 1.87029 1.85295 2.02096 1.86074 1.96388 1.88822 1.87111 1.82543 1.91249 1.96261 1.91200 1.97547 1.87540 1.85044 1.91442 1.94600 1.93243 1.95171 1.86962 2.00255 1.91621 1.89649 1.91980 1.85619 1.86681 1.99910 1.87948 1.85774 1.91348 1.91341 1.89769 1.99865 1.91299 1.86235 1.92181 1.89599 1.86657 1.95617 1.94675 1.91318 1.88580 1.88367 1.87541 1.93535 1.93698 1.93925 1.88105 1.88506 1.88391 2.12327 2.09752 2.06206 1.92757 2.14226 2.21333 2.11896 2.08759 2.07654 2.12027 2.08715 2.07571 2.07304 2.10571 2.10442 2.07164 2.10727 2.10428 2.00165 2.12521 2.15628 2.08180 2.08112 2.12026 1.35460 -2.94848 -0.87816 3.04547 0.00834 -1.15775 0.97553 3.00805 1.85774 -2.29217 -0.25964 -0.01544 3.13249 -3.04323 0.10470 0.00128 3.13386 0.01504 -3.13322 -0.01015 3.14064 1.37403 -0.86454 -2.94909 -0.66174 -2.90032 1.29833 -2.72062 1.32399 -0.76055 -1.69223 0.50102 2.58052 0.37221 2.56546 -1.63823 2.50398 -1.58596 0.49354 1.13959 -0.97510 -3.05707 -1.05935 3.10915 1.02718 -3.06992 1.09858 -0.98339 0.70868 -1.33961 2.85913 2.98305 0.93476 -1.14969 -1.21695 3.01795 0.93350 1.50573 -2.60507 -0.56890 -0.62707 1.54531 -2.70171 -2.71374 -0.54136 1.49481 0.05883 -2.02833 2.18684 -2.16884 2.02719 -0.04083 2.05049 -0.03666 -2.10468 1.14127 -1.02828 -3.04351 -3.00643 1.10721 -0.90802 -0.93253 -3.10209 1.16587 -0.47571 1.59960 -2.60007 1.57292 -2.63495 -0.55144 -2.61783 -0.54251 1.54101 -0.93418 1.18297 -3.02534 -3.10466 -0.98752 1.08736 1.16292 -3.00312 -0.92825 -1.04426 -3.13441 1.05243 1.17532 -0.91483 -3.01117 -3.09898 1.09405 -1.00229 -1.93530 1.17812 0.22956 -2.94021 2.26828 -0.90149 3.10147 -0.02567 -0.01250 -3.13964 -3.09984 0.03063 0.01455 -3.13817 -0.00025 -3.13569 3.12697 -0.00847 -0.00375 3.13655 -3.13429 0.00601 -3.13268 0.01163 0.00276 -3.13611 3.13465 -0.00966 -0.00565 3.13322 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000431 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.754301e-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 1.7712 1.44 0.9682 1.3628 1.4599 1.341 1.3242 1.3299 1.3599 1.5561 1.5652 1.5425 1.5369 1.5539 1.098 1.5556 1.5421 1.0928 1.534 1.0924 1.0924 1.0932 1.0929 1.5364 1.5354 1.0906 1.0892 1.089 1.5116 1.0917 1.095 1.0916 1.0941 1.0945 1.0954 1.0945 1.0944 1.3979 1.4008 1.0783 1.395 1.0838 1.3925 1.0849 1.3895 1.0828 1.3915 1.0828 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 21 108.2355 121.6448 109.4566 128.5776 102.6981 102.7102 111.1143 108.7605 109.973 103.6315 114.5739 108.4468 102.7634 118.4922 104.8694 115.1777 107.5196 107.1593 106.1661 115.791 106.6116 112.5229 108.1885 107.2075 104.5891 109.5783 112.4487 109.5497 113.1855 107.4527 106.0237 109.6883 111.4975 110.7193 111.8249 107.1213 114.7389 109.7908 108.6609 109.9966 106.3522 106.9595 114.5392 107.6871 106.44 109.6347 109.6297 108.7295 114.514 109.6067 106.7053 110.1114 108.6316 106.946 112.0814 111.5402 109.617 108.0479 107.9259 107.4529 110.8873 110.9806 111.111 107.7763 108.0058 107.9401 121.6544 120.1794 118.1473 110.4412 122.7428 126.8149 121.4078 119.6102 118.9769 121.4829 119.5849 118.9293 118.7765 120.6481 120.5744 118.6962 120.7375 120.5662 114.6863 121.7656 123.546 119.2788 119.2391 121.4819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 77.6127 -168.9357 -50.315 174.4963 0.4779 -66.3395 55.8896 172.3447 106.44 -131.331 -14.8759 -0.8859 179.4774 -174.3699 5.9935 0.0744 179.5568 0.8635 -179.5182 -0.583 179.945 78.7277 -49.5352 -168.9698 -37.9133 -166.1761 74.3893 -155.8774 75.8598 -43.5748 -96.9585 28.7051 147.8509 21.3253 146.9888 -93.8653 143.4653 -90.8711 28.2747 65.2973 -55.8666 -175.1551 -60.6931 178.1431 58.8545 -175.8893 62.9469 -56.3417 40.6026 -76.7561 163.8134 170.9154 53.5567 -65.8738 -69.7273 172.914 53.4835 86.2679 -149.2632 -32.6006 -35.9346 88.5343 -154.8032 -155.4912 -31.0223 85.6402 3.3703 -116.2145 125.2969 -124.2638 116.1514 -2.3372 117.4841 -2.1006 -120.5892 65.3923 -58.9138 -174.3782 -172.2541 63.4398 -52.0246 -53.4265 -177.7326 66.8031 -27.255 91.6521 -148.9722 90.1233 -150.9695 -31.5938 -149.9879 -31.0808 88.2949 -53.5229 67.7804 -173.3383 -177.8831 -56.5798 62.3014 66.6323 -172.0644 -53.1831 -59.8332 -179.5898 60.2988 67.3404 -52.4162 -172.5276 -177.5595 62.6839 -57.4276 -110.8904 67.4964 13.1472 -168.466 129.9562 -51.6569 177.7029 -1.4688 -0.7156 -179.8873 -177.6098 1.753 0.8329 -179.8043 -0.0147 -179.662 179.1621 -0.4851 -0.2147 179.7114 -179.5816 0.3445 -179.4896 0.6659 0.1579 -179.6866 179.6024 -0.553 -0.3239 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2155.9528888997 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 -0.0604434028 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.832971 0.000000 6.571771 3.011060 0.000000 6.601712 2.988069 1.362846 0.000000 8.113034 4.820372 2.193764 2.259865 0.000000 6.906995 1.440029 2.526083 3.152067 4.491541 0.000000 8.416518 2.471715 3.121495 3.819428 4.531807 1.556057 0.000000 6.821860 2.444012 3.859098 4.587715 5.918990 1.565168 2.453374 0.000000 9.115709 3.015484 4.568703 5.161218 6.052260 2.416612 1.536887 2.467938 0.000000 8.339639 3.262481 4.905558 5.633010 6.730541 2.495101 2.429616 1.555623 1.534045 0.000000 9.245257 3.036228 3.219025 3.565614 3.904982 2.672603 1.553894 3.914296 2.609326 3.870855 0.000000 6.043808 2.443484 1.459854 2.464989 3.614071 1.542543 2.607134 2.521329 3.806527 3.750876 3.396118 0.000000 6.074265 2.784214 4.722506 5.174811 6.880647 2.632109 3.809304 1.542070 3.629281 2.575992 5.121847 3.398836 0.000000 9.936463 3.257573 4.330808 4.262507 4.925030 3.493929 2.602541 4.619410 2.977432 4.380933 1.536385 4.501192 5.546640 0.000000 10.426161 4.527139 4.122777 4.657370 4.258127 3.909484 2.527376 4.958591 3.370258 4.667034 1.535390 4.413301 6.334145 2.516198 0.000000 4.563603 3.267602 4.579363 4.939188 6.751236 3.222908 4.681485 2.568471 4.885807 3.939378 5.868183 3.339388 1.511552 6.408400 7.124847 0.000000 7.522456 4.191583 1.341047 2.207555 1.329852 3.539100 3.649917 4.829308 5.182453 5.677902 3.441621 2.524116 5.885589 4.720486 3.856047 5.804554 0.000000 4.028441 3.314363 4.694645 4.671130 6.726205 3.768698 5.295387 3.591391 5.628309 4.946977 6.212780 3.780324 2.540960 6.567740 7.601576 1.397851 6.003506 0.000000 4.026670 4.378053 4.943565 5.528188 7.065257 3.973885 5.357465 3.207630 5.672826 4.582045 6.625870 3.673227 2.525092 7.396544 7.719412 1.400848 6.011826 2.400804 0.000000 2.734049 4.425233 5.144978 5.029118 7.005434 4.820553 6.374520 4.769109 6.885660 6.215275 7.199026 4.437658 3.827450 7.638894 8.552706 2.435623 6.379878 1.394966 2.786036 0.000000 2.735195 5.275491 5.373156 5.839754 7.332650 4.981952 6.424094 4.482081 6.920004 5.923648 7.559416 4.343504 3.815604 8.366961 8.655827 2.437026 6.385370 2.787936 1.392548 2.426162 0.000000 7.554751 4.155337 2.098657 1.324237 1.359855 4.229088 4.544212 5.723468 5.973800 6.636348 3.908742 3.502183 6.446083 4.607870 4.675931 6.241246 2.100829 5.973013 6.747973 6.231316 6.983044 0.000000 1.771226 5.272995 5.449314 5.591670 7.289062 5.321705 6.852977 5.110094 7.430032 6.607209 7.797341 4.667718 4.303295 8.454564 9.020425 2.792408 6.546150 2.396380 2.395066 1.389456 1.391504 6.722631 0.000000 8.557546 3.358962 3.204722 4.206076 4.495466 2.122204 1.097982 2.727745 2.140925 2.702372 2.151018 2.661583 4.241422 3.473626 2.517739 5.019069 3.442914 5.797593 5.423633 6.779732 6.456686 4.808443 7.050218 0.000000 6.580084 3.294359 3.897892 4.859618 5.939088 2.149892 2.938365 1.092838 3.169886 2.162308 4.426126 2.476944 2.137609 5.380496 5.262826 2.735510 4.721019 3.934860 2.859877 4.908556 4.085983 5.932301 4.947425 2.799280 0.000000 9.298904 2.817501 4.938581 5.257339 6.383156 2.773881 2.163428 2.953982 1.092363 2.160563 2.809168 4.283580 3.750671 2.597006 3.791555 5.032223 5.672554 5.566951 6.030594 6.876383 7.258439 6.095925 7.604457 3.046758 3.871189 0.000000 10.124998 4.063909 5.315412 5.973441 6.563184 3.397815 2.199427 3.401920 1.092378 2.205926 2.945317 4.657977 4.608927 3.276999 3.212294 5.900020 5.718230 6.703532 6.594446 7.954713 7.859436 6.639757 8.446303 2.465096 3.927161 1.761340 0.000000 8.759065 4.212710 5.368950 6.280337 7.117526 3.202262 2.944805 2.181954 2.176006 1.093199 4.403594 4.189243 3.271731 5.107140 4.898768 4.516733 5.970627 5.679195 4.868356 6.865654 6.202164 7.210445 7.066818 2.807310 2.265382 3.028713 2.412842 0.000000 8.623088 3.694885 5.789214 6.378293 7.663674 3.283509 3.353293 2.204617 2.189563 1.092861 4.671652 4.609817 2.579687 4.890723 5.534827 4.078890 6.659225 5.038655 4.841766 6.376245 6.218316 7.445969 6.856782 3.764178 2.909234 2.372095 2.756058 1.758655 0.000000 8.711239 2.981253 2.432732 2.612937 2.893766 2.748431 2.165297 4.222381 3.484200 4.542765 1.090612 3.027751 5.327570 2.119767 2.126913 5.804483 2.608410 5.981261 6.516739 6.804082 7.281527 2.823613 7.392523 2.638574 4.651520 3.649989 3.964089 5.103578 5.372290 0.000000 4.971014 2.662316 2.069689 2.711369 4.203077 2.166752 3.533839 2.765776 4.540967 4.229855 4.356944 1.089166 3.144869 5.295211 5.471656 2.627094 3.242520 2.914056 2.894894 3.401652 3.383204 3.882767 3.591142 3.671692 2.686482 4.905056 5.481332 4.717979 4.931337 3.935688 0.000000 6.358735 3.378082 2.053503 3.317315 3.900755 2.166547 2.843178 2.710325 3.998778 3.799654 3.779722 1.088975 3.790157 5.081955 4.476833 3.779918 2.618345 4.483151 3.768912 5.075825 4.448166 4.136832 5.039664 2.459538 2.245091 4.703846 4.689330 3.946715 4.761094 3.537393 1.770268 0.000000 6.545393 2.507090 5.037389 5.243883 7.107300 2.872603 3.946163 2.167824 3.602752 2.841177 5.066832 3.894464 1.091654 5.184673 6.393130 2.147383 6.254596 2.637822 3.415231 4.028753 4.579957 6.513920 4.801684 4.616638 3.045174 3.397856 4.614285 3.754702 2.596490 5.308400 3.686861 4.485712 0.000000 6.522139 3.816156 5.683630 6.231452 7.842460 3.531024 4.498710 2.132531 4.045618 2.706643 5.912225 4.293754 1.094977 6.332335 7.006547 2.131038 6.777478 3.288163 2.750701 4.477600 4.094103 7.486862 4.778367 4.807573 2.465787 4.230784 4.883720 3.162997 2.437120 6.233030 4.060120 4.488758 1.757126 0.000000 6.954743 0.968242 2.589024 2.223231 4.128979 1.970734 2.772441 3.280768 3.612866 4.096458 2.862030 2.529290 3.686788 3.051791 4.364726 3.940970 3.723709 3.760887 4.974664 4.665364 5.697195 3.319384 5.543316 3.631749 4.004402 3.396706 4.574536 4.994453 4.603744 2.506492 2.798122 3.553129 3.420964 4.744865 0.000000 9.322042 2.598215 4.298286 4.028613 5.172644 3.257199 2.839383 4.344059 3.096109 4.281547 2.193866 4.355485 4.999278 1.091613 3.483061 5.805410 4.963072 5.812303 6.920481 6.900323 7.863683 4.589345 7.833741 3.874577 5.232422 2.456083 3.669331 5.175255 4.640686 2.521559 4.964951 5.110371 4.484169 5.838560 2.409905 0.000000 10.695832 3.906088 5.237348 5.295638 5.897772 4.035289 2.939525 4.874923 2.788003 4.278856 2.189036 5.219888 5.816758 1.094101 2.750823 6.873926 5.598814 7.158776 7.870153 8.328657 8.951227 5.673154 9.135718 3.741672 5.662273 2.321878 2.792516 4.935209 4.664447 3.046493 6.033501 5.690083 5.420034 6.457318 3.911633 1.768817 0.000000 10.532970 4.061297 4.718583 4.456701 4.841063 4.382058 3.531094 5.629360 4.048032 5.463179 2.165082 5.179083 6.537293 1.094519 2.767915 7.290515 4.924792 7.325356 8.272134 8.301091 9.153394 4.512472 9.146339 4.287981 6.347372 3.675552 4.251328 6.158444 5.984449 2.398554 5.969509 5.779302 6.153916 7.369690 3.637473 1.767787 1.764469 0.000000 11.057309 4.976518 4.998052 5.594463 5.328272 4.310274 2.773788 5.078914 3.115438 4.451430 2.180972 5.041741 6.473114 2.828844 1.095413 7.446686 4.822005 8.045178 8.050307 9.099809 9.101486 5.726074 9.564459 2.720361 5.404886 3.577620 2.618057 4.568296 5.237105 3.050371 6.091351 5.021833 6.515606 7.008131 4.989306 3.814751 2.623120 3.225145 0.000000 11.109896 5.186660 4.650544 4.961334 4.311344 4.772246 3.491375 5.940548 4.309252 5.680697 2.181465 5.195902 7.251578 2.710092 1.094511 7.990089 4.241027 8.339059 8.633941 9.241166 9.508005 4.723798 9.770782 3.580089 6.288762 4.554648 4.129239 5.966595 6.495448 2.489181 6.224271 5.343898 7.225834 7.977798 4.861795 3.743033 2.990231 2.511359 1.769169 0.000000 10.182961 4.885415 3.860425 4.633552 3.881277 4.019229 2.780536 5.019335 3.831717 4.885665 2.183040 4.187464 6.475740 3.475163 1.094431 7.136988 3.335610 7.695267 7.541832 8.545259 8.402976 4.579321 8.852918 2.350944 5.095990 4.465297 3.701512 4.945788 5.867773 2.456830 5.272986 4.024825 6.708425 7.124834 4.728037 4.339071 3.792555 3.733550 1.771686 1.770218 0.000000 7.918370 4.794860 2.127272 3.234264 2.156319 3.857635 3.774212 4.928579 5.252145 5.662704 3.756043 2.846234 6.129196 5.196527 3.842079 6.120569 1.078274 6.529996 6.150106 6.931480 6.568431 3.157764 6.932428 3.251533 4.626616 5.918304 5.651206 5.755769 6.711054 3.159413 3.642257 2.503667 6.631240 6.903929 4.491417 5.571817 5.939758 5.472762 4.697086 4.333656 3.063676 0.000000 4.875250 2.938006 4.850344 4.600678 6.784137 3.779010 5.207087 3.787213 5.443330 4.961451 5.964737 4.085093 2.748406 6.073253 7.437216 2.150721 6.191099 1.083768 3.386867 2.141333 3.871646 5.889419 3.375418 5.889705 4.387580 5.177826 6.531484 5.841365 4.951439 5.764857 3.393285 4.940054 2.399217 3.573896 3.346125 5.203044 6.651533 6.791491 7.867777 8.099573 7.679303 6.825179 0.000000 4.874693 4.823202 5.277911 6.068638 7.378678 4.139682 5.321304 3.112224 5.525769 4.289564 6.714491 3.910563 2.720914 7.588457 7.653584 2.154081 6.210095 3.387277 1.084903 3.870905 2.139585 7.235753 3.375527 5.217110 2.492107 6.034620 6.330431 4.340535 4.585466 6.725285 3.367908 3.729304 3.761892 2.637861 5.491933 7.231674 7.959852 8.516957 7.879182 8.636655 7.405511 6.167334 4.288764 0.000000 2.872568 4.894511 5.609248 5.239246 7.276986 5.508249 7.034764 5.638445 7.586344 7.049639 7.689395 5.128764 4.697751 7.999832 9.090804 3.416361 6.832185 2.158316 3.868827 1.082794 3.406209 6.358448 2.152574 7.523925 5.872062 7.466708 8.671430 7.775482 7.180725 7.211150 4.124142 5.869901 4.713246 5.394764 4.981906 7.192555 8.745629 8.563058 9.696879 9.687385 9.138604 7.497994 2.472043 4.953688 0.000000 2.873521 6.211867 5.978575 6.564047 7.829775 5.758844 7.116147 5.205938 7.643079 6.591078 8.281572 4.986078 4.681283 9.202021 9.264369 3.418549 6.843791 3.870761 2.157104 3.405861 1.082830 7.619914 2.154364 7.004526 4.624645 8.083434 8.517757 6.716755 6.931892 7.996891 4.099155 4.887520 5.534183 4.825136 6.616975 8.772692 9.776497 9.986040 9.701819 10.136860 8.904184 6.897304 4.954462 2.470867 4.298393 0.000000 8.026757 4.789683 3.138733 2.102785 2.152795 5.098844 5.399544 6.609930 6.756940 7.496750 4.595309 4.488669 7.221909 5.019386 5.354906 6.982267 3.143334 6.539434 7.569300 6.719290 7.733248 1.078842 7.314620 5.764281 6.902437 6.747609 7.418882 8.139473 8.242143 3.523793 4.770865 5.189714 7.173821 8.291096 3.866963 4.935258 6.105928 4.730232 6.410140 5.222838 5.373918 4.171810 6.341523 8.138585 6.681107 8.404493 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791915 0.1513446 0.1212321 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.99D-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= 678 678 678 678 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39367713931 -1400.39367714 1 1.395099194289e+03 -7.590558113085e+03 2.639165266079e+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. 14539 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= 820000000 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= 2.13D+02 4.48D+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= 3.51D+01 1.19D+00. 141 vectors produced by pass 2 Test12= 5.06D-14 1.00D-09 XBig12= 2.71D-01 4.57D-02. 141 vectors produced by pass 3 Test12= 5.06D-14 1.00D-09 XBig12= 9.94D-04 2.90D-03. 141 vectors produced by pass 4 Test12= 5.06D-14 1.00D-09 XBig12= 2.61D-06 1.56D-04. 118 vectors produced by pass 5 Test12= 5.06D-14 1.00D-09 XBig12= 5.33D-09 7.02D-06. 31 vectors produced by pass 6 Test12= 5.06D-14 1.00D-09 XBig12= 7.45D-12 2.04D-07. 3 vectors produced by pass 7 Test12= 5.06D-14 1.00D-09 XBig12= 8.30D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 857 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.634 -27.645 345.577 3.851 15.877 342.574 349.552 -28.348 350.331 3.050 17.495 366.030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT165248.100S Sun Sep 5 07:48:02 2021 9.04200918e-01 -1.62380786e+00 -1.53992598e+00 3.50634254e+02 -2.76454519e+01 3.45577026e+02 3.85082573e+00 1.58771991e+01 3.42573788e+02 -0.0013 -0.0009 -0.0006 2.8884 6.0581 11.5312 23.3070 29.2411 49.0488 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/CONF67/o #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 CONF67 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 2155.9528888997 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 -0.0604434028 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.832971 0.000000 6.571771 3.011060 0.000000 6.601712 2.988069 1.362846 0.000000 8.113034 4.820372 2.193764 2.259865 0.000000 6.906995 1.440029 2.526083 3.152067 4.491541 0.000000 8.416518 2.471715 3.121495 3.819428 4.531807 1.556057 0.000000 6.821860 2.444012 3.859098 4.587715 5.918990 1.565168 2.453374 0.000000 9.115709 3.015484 4.568703 5.161218 6.052260 2.416612 1.536887 2.467938 0.000000 8.339639 3.262481 4.905558 5.633010 6.730541 2.495101 2.429616 1.555623 1.534045 0.000000 9.245257 3.036228 3.219025 3.565614 3.904982 2.672603 1.553894 3.914296 2.609326 3.870855 0.000000 6.043808 2.443484 1.459854 2.464989 3.614071 1.542543 2.607134 2.521329 3.806527 3.750876 3.396118 0.000000 6.074265 2.784214 4.722506 5.174811 6.880647 2.632109 3.809304 1.542070 3.629281 2.575992 5.121847 3.398836 0.000000 9.936463 3.257573 4.330808 4.262507 4.925030 3.493929 2.602541 4.619410 2.977432 4.380933 1.536385 4.501192 5.546640 0.000000 10.426161 4.527139 4.122777 4.657370 4.258127 3.909484 2.527376 4.958591 3.370258 4.667034 1.535390 4.413301 6.334145 2.516198 0.000000 4.563603 3.267602 4.579363 4.939188 6.751236 3.222908 4.681485 2.568471 4.885807 3.939378 5.868183 3.339388 1.511552 6.408400 7.124847 0.000000 7.522456 4.191583 1.341047 2.207555 1.329852 3.539100 3.649917 4.829308 5.182453 5.677902 3.441621 2.524116 5.885589 4.720486 3.856047 5.804554 0.000000 4.028441 3.314363 4.694645 4.671130 6.726205 3.768698 5.295387 3.591391 5.628309 4.946977 6.212780 3.780324 2.540960 6.567740 7.601576 1.397851 6.003506 0.000000 4.026670 4.378053 4.943565 5.528188 7.065257 3.973885 5.357465 3.207630 5.672826 4.582045 6.625870 3.673227 2.525092 7.396544 7.719412 1.400848 6.011826 2.400804 0.000000 2.734049 4.425233 5.144978 5.029118 7.005434 4.820553 6.374520 4.769109 6.885660 6.215275 7.199026 4.437658 3.827450 7.638894 8.552706 2.435623 6.379878 1.394966 2.786036 0.000000 2.735195 5.275491 5.373156 5.839754 7.332650 4.981952 6.424094 4.482081 6.920004 5.923648 7.559416 4.343504 3.815604 8.366961 8.655827 2.437026 6.385370 2.787936 1.392548 2.426162 0.000000 7.554751 4.155337 2.098657 1.324237 1.359855 4.229088 4.544212 5.723468 5.973800 6.636348 3.908742 3.502183 6.446083 4.607870 4.675931 6.241246 2.100829 5.973013 6.747973 6.231316 6.983044 0.000000 1.771226 5.272995 5.449314 5.591670 7.289062 5.321705 6.852977 5.110094 7.430032 6.607209 7.797341 4.667718 4.303295 8.454564 9.020425 2.792408 6.546150 2.396380 2.395066 1.389456 1.391504 6.722631 0.000000 8.557546 3.358962 3.204722 4.206076 4.495466 2.122204 1.097982 2.727745 2.140925 2.702372 2.151018 2.661583 4.241422 3.473626 2.517739 5.019069 3.442914 5.797593 5.423633 6.779732 6.456686 4.808443 7.050218 0.000000 6.580084 3.294359 3.897892 4.859618 5.939088 2.149892 2.938365 1.092838 3.169886 2.162308 4.426126 2.476944 2.137609 5.380496 5.262826 2.735510 4.721019 3.934860 2.859877 4.908556 4.085983 5.932301 4.947425 2.799280 0.000000 9.298904 2.817501 4.938581 5.257339 6.383156 2.773881 2.163428 2.953982 1.092363 2.160563 2.809168 4.283580 3.750671 2.597006 3.791555 5.032223 5.672554 5.566951 6.030594 6.876383 7.258439 6.095925 7.604457 3.046758 3.871189 0.000000 10.124998 4.063909 5.315412 5.973441 6.563184 3.397815 2.199427 3.401920 1.092378 2.205926 2.945317 4.657977 4.608927 3.276999 3.212294 5.900020 5.718230 6.703532 6.594446 7.954713 7.859436 6.639757 8.446303 2.465096 3.927161 1.761340 0.000000 8.759065 4.212710 5.368950 6.280337 7.117526 3.202262 2.944805 2.181954 2.176006 1.093199 4.403594 4.189243 3.271731 5.107140 4.898768 4.516733 5.970627 5.679195 4.868356 6.865654 6.202164 7.210445 7.066818 2.807310 2.265382 3.028713 2.412842 0.000000 8.623088 3.694885 5.789214 6.378293 7.663674 3.283509 3.353293 2.204617 2.189563 1.092861 4.671652 4.609817 2.579687 4.890723 5.534827 4.078890 6.659225 5.038655 4.841766 6.376245 6.218316 7.445969 6.856782 3.764178 2.909234 2.372095 2.756058 1.758655 0.000000 8.711239 2.981253 2.432732 2.612937 2.893766 2.748431 2.165297 4.222381 3.484200 4.542765 1.090612 3.027751 5.327570 2.119767 2.126913 5.804483 2.608410 5.981261 6.516739 6.804082 7.281527 2.823613 7.392523 2.638574 4.651520 3.649989 3.964089 5.103578 5.372290 0.000000 4.971014 2.662316 2.069689 2.711369 4.203077 2.166752 3.533839 2.765776 4.540967 4.229855 4.356944 1.089166 3.144869 5.295211 5.471656 2.627094 3.242520 2.914056 2.894894 3.401652 3.383204 3.882767 3.591142 3.671692 2.686482 4.905056 5.481332 4.717979 4.931337 3.935688 0.000000 6.358735 3.378082 2.053503 3.317315 3.900755 2.166547 2.843178 2.710325 3.998778 3.799654 3.779722 1.088975 3.790157 5.081955 4.476833 3.779918 2.618345 4.483151 3.768912 5.075825 4.448166 4.136832 5.039664 2.459538 2.245091 4.703846 4.689330 3.946715 4.761094 3.537393 1.770268 0.000000 6.545393 2.507090 5.037389 5.243883 7.107300 2.872603 3.946163 2.167824 3.602752 2.841177 5.066832 3.894464 1.091654 5.184673 6.393130 2.147383 6.254596 2.637822 3.415231 4.028753 4.579957 6.513920 4.801684 4.616638 3.045174 3.397856 4.614285 3.754702 2.596490 5.308400 3.686861 4.485712 0.000000 6.522139 3.816156 5.683630 6.231452 7.842460 3.531024 4.498710 2.132531 4.045618 2.706643 5.912225 4.293754 1.094977 6.332335 7.006547 2.131038 6.777478 3.288163 2.750701 4.477600 4.094103 7.486862 4.778367 4.807573 2.465787 4.230784 4.883720 3.162997 2.437120 6.233030 4.060120 4.488758 1.757126 0.000000 6.954743 0.968242 2.589024 2.223231 4.128979 1.970734 2.772441 3.280768 3.612866 4.096458 2.862030 2.529290 3.686788 3.051791 4.364726 3.940970 3.723709 3.760887 4.974664 4.665364 5.697195 3.319384 5.543316 3.631749 4.004402 3.396706 4.574536 4.994453 4.603744 2.506492 2.798122 3.553129 3.420964 4.744865 0.000000 9.322042 2.598215 4.298286 4.028613 5.172644 3.257199 2.839383 4.344059 3.096109 4.281547 2.193866 4.355485 4.999278 1.091613 3.483061 5.805410 4.963072 5.812303 6.920481 6.900323 7.863683 4.589345 7.833741 3.874577 5.232422 2.456083 3.669331 5.175255 4.640686 2.521559 4.964951 5.110371 4.484169 5.838560 2.409905 0.000000 10.695832 3.906088 5.237348 5.295638 5.897772 4.035289 2.939525 4.874923 2.788003 4.278856 2.189036 5.219888 5.816758 1.094101 2.750823 6.873926 5.598814 7.158776 7.870153 8.328657 8.951227 5.673154 9.135718 3.741672 5.662273 2.321878 2.792516 4.935209 4.664447 3.046493 6.033501 5.690083 5.420034 6.457318 3.911633 1.768817 0.000000 10.532970 4.061297 4.718583 4.456701 4.841063 4.382058 3.531094 5.629360 4.048032 5.463179 2.165082 5.179083 6.537293 1.094519 2.767915 7.290515 4.924792 7.325356 8.272134 8.301091 9.153394 4.512472 9.146339 4.287981 6.347372 3.675552 4.251328 6.158444 5.984449 2.398554 5.969509 5.779302 6.153916 7.369690 3.637473 1.767787 1.764469 0.000000 11.057309 4.976518 4.998052 5.594463 5.328272 4.310274 2.773788 5.078914 3.115438 4.451430 2.180972 5.041741 6.473114 2.828844 1.095413 7.446686 4.822005 8.045178 8.050307 9.099809 9.101486 5.726074 9.564459 2.720361 5.404886 3.577620 2.618057 4.568296 5.237105 3.050371 6.091351 5.021833 6.515606 7.008131 4.989306 3.814751 2.623120 3.225145 0.000000 11.109896 5.186660 4.650544 4.961334 4.311344 4.772246 3.491375 5.940548 4.309252 5.680697 2.181465 5.195902 7.251578 2.710092 1.094511 7.990089 4.241027 8.339059 8.633941 9.241166 9.508005 4.723798 9.770782 3.580089 6.288762 4.554648 4.129239 5.966595 6.495448 2.489181 6.224271 5.343898 7.225834 7.977798 4.861795 3.743033 2.990231 2.511359 1.769169 0.000000 10.182961 4.885415 3.860425 4.633552 3.881277 4.019229 2.780536 5.019335 3.831717 4.885665 2.183040 4.187464 6.475740 3.475163 1.094431 7.136988 3.335610 7.695267 7.541832 8.545259 8.402976 4.579321 8.852918 2.350944 5.095990 4.465297 3.701512 4.945788 5.867773 2.456830 5.272986 4.024825 6.708425 7.124834 4.728037 4.339071 3.792555 3.733550 1.771686 1.770218 0.000000 7.918370 4.794860 2.127272 3.234264 2.156319 3.857635 3.774212 4.928579 5.252145 5.662704 3.756043 2.846234 6.129196 5.196527 3.842079 6.120569 1.078274 6.529996 6.150106 6.931480 6.568431 3.157764 6.932428 3.251533 4.626616 5.918304 5.651206 5.755769 6.711054 3.159413 3.642257 2.503667 6.631240 6.903929 4.491417 5.571817 5.939758 5.472762 4.697086 4.333656 3.063676 0.000000 4.875250 2.938006 4.850344 4.600678 6.784137 3.779010 5.207087 3.787213 5.443330 4.961451 5.964737 4.085093 2.748406 6.073253 7.437216 2.150721 6.191099 1.083768 3.386867 2.141333 3.871646 5.889419 3.375418 5.889705 4.387580 5.177826 6.531484 5.841365 4.951439 5.764857 3.393285 4.940054 2.399217 3.573896 3.346125 5.203044 6.651533 6.791491 7.867777 8.099573 7.679303 6.825179 0.000000 4.874693 4.823202 5.277911 6.068638 7.378678 4.139682 5.321304 3.112224 5.525769 4.289564 6.714491 3.910563 2.720914 7.588457 7.653584 2.154081 6.210095 3.387277 1.084903 3.870905 2.139585 7.235753 3.375527 5.217110 2.492107 6.034620 6.330431 4.340535 4.585466 6.725285 3.367908 3.729304 3.761892 2.637861 5.491933 7.231674 7.959852 8.516957 7.879182 8.636655 7.405511 6.167334 4.288764 0.000000 2.872568 4.894511 5.609248 5.239246 7.276986 5.508249 7.034764 5.638445 7.586344 7.049639 7.689395 5.128764 4.697751 7.999832 9.090804 3.416361 6.832185 2.158316 3.868827 1.082794 3.406209 6.358448 2.152574 7.523925 5.872062 7.466708 8.671430 7.775482 7.180725 7.211150 4.124142 5.869901 4.713246 5.394764 4.981906 7.192555 8.745629 8.563058 9.696879 9.687385 9.138604 7.497994 2.472043 4.953688 0.000000 2.873521 6.211867 5.978575 6.564047 7.829775 5.758844 7.116147 5.205938 7.643079 6.591078 8.281572 4.986078 4.681283 9.202021 9.264369 3.418549 6.843791 3.870761 2.157104 3.405861 1.082830 7.619914 2.154364 7.004526 4.624645 8.083434 8.517757 6.716755 6.931892 7.996891 4.099155 4.887520 5.534183 4.825136 6.616975 8.772692 9.776497 9.986040 9.701819 10.136860 8.904184 6.897304 4.954462 2.470867 4.298393 0.000000 8.026757 4.789683 3.138733 2.102785 2.152795 5.098844 5.399544 6.609930 6.756940 7.496750 4.595309 4.488669 7.221909 5.019386 5.354906 6.982267 3.143334 6.539434 7.569300 6.719290 7.733248 1.078842 7.314620 5.764281 6.902437 6.747609 7.418882 8.139473 8.242143 3.523793 4.770865 5.189714 7.173821 8.291096 3.866963 4.935258 6.105928 4.730232 6.410140 5.222838 5.373918 4.171810 6.341523 8.138585 6.681107 8.404493 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791915 0.1513446 0.1212321 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.99D-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= 678 678 678 678 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39367713968 -1400.39367713941 0.000000000268 -1400.39367714 2 1.395099193691e+03 -7.590558110534e+03 2.639165264126e+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. PT2155.200S Sun Sep 5 07:49:39 2021 GINC-CIBELES2-327 PAULAPLA 05-Sep-2021 0 Wavefunction ipconazole_RSR CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3936771 RMSD=4.714e-09 Dipole=-1.3942355,0.823512,-1.7898713 Quadrupole=-8.0973527,-7.2290452,15.3263979,-3.6329154,1.9964157,-1.2475412 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5496468603 0.8552910897 -0.0891712257 0 -1.1448520504 0.5122909805 1.2357902943 0 -0.333575514 -2.0731426937 -0.077161972 0 -0.1000268943 -2.2871266217 1.2483627803 0 -0.7921472573 -4.1932025155 0.250949287 0 -1.3300097911 0.2463594014 -0.167306013 0 -2.7930642254 -0.1908728325 -0.4666581502 0 -1.1767974314 1.5881307073 -0.9584618213 0 -3.5537414249 1.14456228 -0.464394525 0 -2.6195333453 2.1226161707 -1.1882459475 0 -3.4242943187 -1.3126939182 0.4037734141 0 -0.2517775259 -0.7387812447 -0.6636441906 0 -0.2512240713 2.6424770963 -0.3184239491 0 -4.0777440541 -0.8251790884 1.7060065964 0 -4.441196991 -2.1065590566 -0.428758425 0 1.2031264017 2.2374822581 -0.2433773081 0 -0.7535505772 -3.2124596982 -0.6463579674 0 1.8253341671 1.9600995069 0.9772389725 0 1.956783889 2.0982671491 -1.4159786138 0 3.1545383304 1.5410771719 1.0369627316 0 3.2843190535 1.6791353317 -1.3817885608 0 -0.3907904666 -3.5710825922 1.3916006216 0 3.8651921846 1.399647641 -0.1485990654 0 -2.7715144757 -0.557233202 -1.5014919844 0 -0.7495757289 1.3304773342 -1.9307743891 0 -3.7053238449 1.4777383448 0.5648157353 0 -4.5380995057 1.0647094324 -0.9312493322 0 -2.8377617013 2.1450745897 -2.259206027 0 -2.7324708164 3.1436852188 -0.8154067543 0 -2.6390630382 -2.0105407106 0.6967861061 0 0.7375320952 -0.3403233935 -0.4427825577 0 -0.3436404074 -0.8694265385 -1.7408444955 0 -0.621141525 2.8993139631 0.6760125372 0 -0.3315885833 3.5458364111 -0.9319861495 0 -1.0655295557 -0.33537518 1.6969440668 0 -3.3939598383 -0.2240120687 2.3082152253 0 -4.9710128728 -0.2255068956 1.5072074239 0 -4.3873835622 -1.6862629802 2.306531257 0 -5.2408645941 -1.4535756932 -0.7949183848 0 -4.9036842399 -2.8985339962 0.168598875 0 -3.9625042596 -2.5736319296 -1.2950582871 0 -1.0085210287 -3.2826952478 -1.6916957758 0 1.2638581874 2.0582986302 1.899005996 0 1.4980450228 2.3106018006 -2.3759203056 0 3.6227072878 1.3243108264 1.9889465713 0 3.8543296443 1.5711879177 -2.2960950543 0 -0.3022592255 -4.0706864301 2.3436811488 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/CONF67/o #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 CONF67 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 2155.9528888997 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 -0.0604434028 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.832971 0.000000 6.571771 3.011060 0.000000 6.601712 2.988069 1.362846 0.000000 8.113034 4.820372 2.193764 2.259865 0.000000 6.906995 1.440029 2.526083 3.152067 4.491541 0.000000 8.416518 2.471715 3.121495 3.819428 4.531807 1.556057 0.000000 6.821860 2.444012 3.859098 4.587715 5.918990 1.565168 2.453374 0.000000 9.115709 3.015484 4.568703 5.161218 6.052260 2.416612 1.536887 2.467938 0.000000 8.339639 3.262481 4.905558 5.633010 6.730541 2.495101 2.429616 1.555623 1.534045 0.000000 9.245257 3.036228 3.219025 3.565614 3.904982 2.672603 1.553894 3.914296 2.609326 3.870855 0.000000 6.043808 2.443484 1.459854 2.464989 3.614071 1.542543 2.607134 2.521329 3.806527 3.750876 3.396118 0.000000 6.074265 2.784214 4.722506 5.174811 6.880647 2.632109 3.809304 1.542070 3.629281 2.575992 5.121847 3.398836 0.000000 9.936463 3.257573 4.330808 4.262507 4.925030 3.493929 2.602541 4.619410 2.977432 4.380933 1.536385 4.501192 5.546640 0.000000 10.426161 4.527139 4.122777 4.657370 4.258127 3.909484 2.527376 4.958591 3.370258 4.667034 1.535390 4.413301 6.334145 2.516198 0.000000 4.563603 3.267602 4.579363 4.939188 6.751236 3.222908 4.681485 2.568471 4.885807 3.939378 5.868183 3.339388 1.511552 6.408400 7.124847 0.000000 7.522456 4.191583 1.341047 2.207555 1.329852 3.539100 3.649917 4.829308 5.182453 5.677902 3.441621 2.524116 5.885589 4.720486 3.856047 5.804554 0.000000 4.028441 3.314363 4.694645 4.671130 6.726205 3.768698 5.295387 3.591391 5.628309 4.946977 6.212780 3.780324 2.540960 6.567740 7.601576 1.397851 6.003506 0.000000 4.026670 4.378053 4.943565 5.528188 7.065257 3.973885 5.357465 3.207630 5.672826 4.582045 6.625870 3.673227 2.525092 7.396544 7.719412 1.400848 6.011826 2.400804 0.000000 2.734049 4.425233 5.144978 5.029118 7.005434 4.820553 6.374520 4.769109 6.885660 6.215275 7.199026 4.437658 3.827450 7.638894 8.552706 2.435623 6.379878 1.394966 2.786036 0.000000 2.735195 5.275491 5.373156 5.839754 7.332650 4.981952 6.424094 4.482081 6.920004 5.923648 7.559416 4.343504 3.815604 8.366961 8.655827 2.437026 6.385370 2.787936 1.392548 2.426162 0.000000 7.554751 4.155337 2.098657 1.324237 1.359855 4.229088 4.544212 5.723468 5.973800 6.636348 3.908742 3.502183 6.446083 4.607870 4.675931 6.241246 2.100829 5.973013 6.747973 6.231316 6.983044 0.000000 1.771226 5.272995 5.449314 5.591670 7.289062 5.321705 6.852977 5.110094 7.430032 6.607209 7.797341 4.667718 4.303295 8.454564 9.020425 2.792408 6.546150 2.396380 2.395066 1.389456 1.391504 6.722631 0.000000 8.557546 3.358962 3.204722 4.206076 4.495466 2.122204 1.097982 2.727745 2.140925 2.702372 2.151018 2.661583 4.241422 3.473626 2.517739 5.019069 3.442914 5.797593 5.423633 6.779732 6.456686 4.808443 7.050218 0.000000 6.580084 3.294359 3.897892 4.859618 5.939088 2.149892 2.938365 1.092838 3.169886 2.162308 4.426126 2.476944 2.137609 5.380496 5.262826 2.735510 4.721019 3.934860 2.859877 4.908556 4.085983 5.932301 4.947425 2.799280 0.000000 9.298904 2.817501 4.938581 5.257339 6.383156 2.773881 2.163428 2.953982 1.092363 2.160563 2.809168 4.283580 3.750671 2.597006 3.791555 5.032223 5.672554 5.566951 6.030594 6.876383 7.258439 6.095925 7.604457 3.046758 3.871189 0.000000 10.124998 4.063909 5.315412 5.973441 6.563184 3.397815 2.199427 3.401920 1.092378 2.205926 2.945317 4.657977 4.608927 3.276999 3.212294 5.900020 5.718230 6.703532 6.594446 7.954713 7.859436 6.639757 8.446303 2.465096 3.927161 1.761340 0.000000 8.759065 4.212710 5.368950 6.280337 7.117526 3.202262 2.944805 2.181954 2.176006 1.093199 4.403594 4.189243 3.271731 5.107140 4.898768 4.516733 5.970627 5.679195 4.868356 6.865654 6.202164 7.210445 7.066818 2.807310 2.265382 3.028713 2.412842 0.000000 8.623088 3.694885 5.789214 6.378293 7.663674 3.283509 3.353293 2.204617 2.189563 1.092861 4.671652 4.609817 2.579687 4.890723 5.534827 4.078890 6.659225 5.038655 4.841766 6.376245 6.218316 7.445969 6.856782 3.764178 2.909234 2.372095 2.756058 1.758655 0.000000 8.711239 2.981253 2.432732 2.612937 2.893766 2.748431 2.165297 4.222381 3.484200 4.542765 1.090612 3.027751 5.327570 2.119767 2.126913 5.804483 2.608410 5.981261 6.516739 6.804082 7.281527 2.823613 7.392523 2.638574 4.651520 3.649989 3.964089 5.103578 5.372290 0.000000 4.971014 2.662316 2.069689 2.711369 4.203077 2.166752 3.533839 2.765776 4.540967 4.229855 4.356944 1.089166 3.144869 5.295211 5.471656 2.627094 3.242520 2.914056 2.894894 3.401652 3.383204 3.882767 3.591142 3.671692 2.686482 4.905056 5.481332 4.717979 4.931337 3.935688 0.000000 6.358735 3.378082 2.053503 3.317315 3.900755 2.166547 2.843178 2.710325 3.998778 3.799654 3.779722 1.088975 3.790157 5.081955 4.476833 3.779918 2.618345 4.483151 3.768912 5.075825 4.448166 4.136832 5.039664 2.459538 2.245091 4.703846 4.689330 3.946715 4.761094 3.537393 1.770268 0.000000 6.545393 2.507090 5.037389 5.243883 7.107300 2.872603 3.946163 2.167824 3.602752 2.841177 5.066832 3.894464 1.091654 5.184673 6.393130 2.147383 6.254596 2.637822 3.415231 4.028753 4.579957 6.513920 4.801684 4.616638 3.045174 3.397856 4.614285 3.754702 2.596490 5.308400 3.686861 4.485712 0.000000 6.522139 3.816156 5.683630 6.231452 7.842460 3.531024 4.498710 2.132531 4.045618 2.706643 5.912225 4.293754 1.094977 6.332335 7.006547 2.131038 6.777478 3.288163 2.750701 4.477600 4.094103 7.486862 4.778367 4.807573 2.465787 4.230784 4.883720 3.162997 2.437120 6.233030 4.060120 4.488758 1.757126 0.000000 6.954743 0.968242 2.589024 2.223231 4.128979 1.970734 2.772441 3.280768 3.612866 4.096458 2.862030 2.529290 3.686788 3.051791 4.364726 3.940970 3.723709 3.760887 4.974664 4.665364 5.697195 3.319384 5.543316 3.631749 4.004402 3.396706 4.574536 4.994453 4.603744 2.506492 2.798122 3.553129 3.420964 4.744865 0.000000 9.322042 2.598215 4.298286 4.028613 5.172644 3.257199 2.839383 4.344059 3.096109 4.281547 2.193866 4.355485 4.999278 1.091613 3.483061 5.805410 4.963072 5.812303 6.920481 6.900323 7.863683 4.589345 7.833741 3.874577 5.232422 2.456083 3.669331 5.175255 4.640686 2.521559 4.964951 5.110371 4.484169 5.838560 2.409905 0.000000 10.695832 3.906088 5.237348 5.295638 5.897772 4.035289 2.939525 4.874923 2.788003 4.278856 2.189036 5.219888 5.816758 1.094101 2.750823 6.873926 5.598814 7.158776 7.870153 8.328657 8.951227 5.673154 9.135718 3.741672 5.662273 2.321878 2.792516 4.935209 4.664447 3.046493 6.033501 5.690083 5.420034 6.457318 3.911633 1.768817 0.000000 10.532970 4.061297 4.718583 4.456701 4.841063 4.382058 3.531094 5.629360 4.048032 5.463179 2.165082 5.179083 6.537293 1.094519 2.767915 7.290515 4.924792 7.325356 8.272134 8.301091 9.153394 4.512472 9.146339 4.287981 6.347372 3.675552 4.251328 6.158444 5.984449 2.398554 5.969509 5.779302 6.153916 7.369690 3.637473 1.767787 1.764469 0.000000 11.057309 4.976518 4.998052 5.594463 5.328272 4.310274 2.773788 5.078914 3.115438 4.451430 2.180972 5.041741 6.473114 2.828844 1.095413 7.446686 4.822005 8.045178 8.050307 9.099809 9.101486 5.726074 9.564459 2.720361 5.404886 3.577620 2.618057 4.568296 5.237105 3.050371 6.091351 5.021833 6.515606 7.008131 4.989306 3.814751 2.623120 3.225145 0.000000 11.109896 5.186660 4.650544 4.961334 4.311344 4.772246 3.491375 5.940548 4.309252 5.680697 2.181465 5.195902 7.251578 2.710092 1.094511 7.990089 4.241027 8.339059 8.633941 9.241166 9.508005 4.723798 9.770782 3.580089 6.288762 4.554648 4.129239 5.966595 6.495448 2.489181 6.224271 5.343898 7.225834 7.977798 4.861795 3.743033 2.990231 2.511359 1.769169 0.000000 10.182961 4.885415 3.860425 4.633552 3.881277 4.019229 2.780536 5.019335 3.831717 4.885665 2.183040 4.187464 6.475740 3.475163 1.094431 7.136988 3.335610 7.695267 7.541832 8.545259 8.402976 4.579321 8.852918 2.350944 5.095990 4.465297 3.701512 4.945788 5.867773 2.456830 5.272986 4.024825 6.708425 7.124834 4.728037 4.339071 3.792555 3.733550 1.771686 1.770218 0.000000 7.918370 4.794860 2.127272 3.234264 2.156319 3.857635 3.774212 4.928579 5.252145 5.662704 3.756043 2.846234 6.129196 5.196527 3.842079 6.120569 1.078274 6.529996 6.150106 6.931480 6.568431 3.157764 6.932428 3.251533 4.626616 5.918304 5.651206 5.755769 6.711054 3.159413 3.642257 2.503667 6.631240 6.903929 4.491417 5.571817 5.939758 5.472762 4.697086 4.333656 3.063676 0.000000 4.875250 2.938006 4.850344 4.600678 6.784137 3.779010 5.207087 3.787213 5.443330 4.961451 5.964737 4.085093 2.748406 6.073253 7.437216 2.150721 6.191099 1.083768 3.386867 2.141333 3.871646 5.889419 3.375418 5.889705 4.387580 5.177826 6.531484 5.841365 4.951439 5.764857 3.393285 4.940054 2.399217 3.573896 3.346125 5.203044 6.651533 6.791491 7.867777 8.099573 7.679303 6.825179 0.000000 4.874693 4.823202 5.277911 6.068638 7.378678 4.139682 5.321304 3.112224 5.525769 4.289564 6.714491 3.910563 2.720914 7.588457 7.653584 2.154081 6.210095 3.387277 1.084903 3.870905 2.139585 7.235753 3.375527 5.217110 2.492107 6.034620 6.330431 4.340535 4.585466 6.725285 3.367908 3.729304 3.761892 2.637861 5.491933 7.231674 7.959852 8.516957 7.879182 8.636655 7.405511 6.167334 4.288764 0.000000 2.872568 4.894511 5.609248 5.239246 7.276986 5.508249 7.034764 5.638445 7.586344 7.049639 7.689395 5.128764 4.697751 7.999832 9.090804 3.416361 6.832185 2.158316 3.868827 1.082794 3.406209 6.358448 2.152574 7.523925 5.872062 7.466708 8.671430 7.775482 7.180725 7.211150 4.124142 5.869901 4.713246 5.394764 4.981906 7.192555 8.745629 8.563058 9.696879 9.687385 9.138604 7.497994 2.472043 4.953688 0.000000 2.873521 6.211867 5.978575 6.564047 7.829775 5.758844 7.116147 5.205938 7.643079 6.591078 8.281572 4.986078 4.681283 9.202021 9.264369 3.418549 6.843791 3.870761 2.157104 3.405861 1.082830 7.619914 2.154364 7.004526 4.624645 8.083434 8.517757 6.716755 6.931892 7.996891 4.099155 4.887520 5.534183 4.825136 6.616975 8.772692 9.776497 9.986040 9.701819 10.136860 8.904184 6.897304 4.954462 2.470867 4.298393 0.000000 8.026757 4.789683 3.138733 2.102785 2.152795 5.098844 5.399544 6.609930 6.756940 7.496750 4.595309 4.488669 7.221909 5.019386 5.354906 6.982267 3.143334 6.539434 7.569300 6.719290 7.733248 1.078842 7.314620 5.764281 6.902437 6.747609 7.418882 8.139473 8.242143 3.523793 4.770865 5.189714 7.173821 8.291096 3.866963 4.935258 6.105928 4.730232 6.410140 5.222838 5.373918 4.171810 6.341523 8.138585 6.681107 8.404493 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791915 0.1513446 0.1212321 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= 1.22D-06 NBF= 658 NBsUse= 657 1.00D-06 EigRej= 8.99D-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= 678 678 678 678 678 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39367713968 -1400.39367713956 0.000000000116 -1400.39367714 2 1.395099193691e+03 -7.590558110534e+03 2.639165264126e+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 5.0648 244.79 0.0090 0.000 87 90 -0.12968 87 91 0.12602 88 90 -0.16271 88 91 0.25851 89 90 0.51653 89 91 0.32017 -1400.20754792 2 Singlet-A 5.5228 224.50 0.1946 0.000 87 90 -0.12908 88 90 -0.17363 88 91 -0.10591 89 90 -0.36788 89 91 0.54572 3 Singlet-A 5.6857 218.06 0.0136 0.000 89 92 0.67049 89 93 0.16213 4 Singlet-A 5.7798 214.51 0.0014 0.000 89 92 -0.17791 89 93 0.45644 89 94 0.42989 89 95 -0.21395 5 Singlet-A 5.9938 206.85 0.0107 0.000 87 90 0.55686 88 90 -0.36418 88 91 -0.18213 6 Singlet-A 6.0383 205.33 0.0014 0.000 88 90 -0.10106 89 93 -0.37892 89 94 0.51094 89 95 0.18303 7 Singlet-A 6.0535 204.81 0.0334 0.000 87 91 0.46932 88 90 0.20645 88 91 -0.42429 89 90 0.10617 8 Singlet-A 6.1911 200.26 0.0398 0.000 84 92 0.10431 86 92 -0.13205 87 92 -0.43281 88 92 0.48621 9 Singlet-A 6.2936 197.00 0.1239 0.000 84 92 -0.11361 87 91 0.34611 87 92 0.29246 88 90 -0.28830 88 91 0.13180 88 92 0.27448 89 90 -0.13695 89 91 -0.15781 89 95 -0.11025 10 Singlet-A 6.3215 196.13 0.0130 0.000 88 92 0.11023 89 93 0.29940 89 95 0.54617 89 96 0.17413 89 98 0.10861 89 99 0.14157 PT69762.800S Sun Sep 5 08:38:18 2021 GINC-CIBELES2-327 PAULAPLA 05-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3936771 RMSD=4.708e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5496468603 0.8552910897 -0.0891712257 0 -1.1448520504 0.5122909805 1.2357902943 0 -0.333575514 -2.0731426937 -0.077161972 0 -0.1000268943 -2.2871266217 1.2483627803 0 -0.7921472573 -4.1932025155 0.250949287 0 -1.3300097911 0.2463594014 -0.167306013 0 -2.7930642254 -0.1908728325 -0.4666581502 0 -1.1767974314 1.5881307073 -0.9584618213 0 -3.5537414249 1.14456228 -0.464394525 0 -2.6195333453 2.1226161707 -1.1882459475 0 -3.4242943187 -1.3126939182 0.4037734141 0 -0.2517775259 -0.7387812447 -0.6636441906 0 -0.2512240713 2.6424770963 -0.3184239491 0 -4.0777440541 -0.8251790884 1.7060065964 0 -4.441196991 -2.1065590566 -0.428758425 0 1.2031264017 2.2374822581 -0.2433773081 0 -0.7535505772 -3.2124596982 -0.6463579674 0 1.8253341671 1.9600995069 0.9772389725 0 1.956783889 2.0982671491 -1.4159786138 0 3.1545383304 1.5410771719 1.0369627316 0 3.2843190535 1.6791353317 -1.3817885608 0 -0.3907904666 -3.5710825922 1.3916006216 0 3.8651921846 1.399647641 -0.1485990654 0 -2.7715144757 -0.557233202 -1.5014919844 0 -0.7495757289 1.3304773342 -1.9307743891 0 -3.7053238449 1.4777383448 0.5648157353 0 -4.5380995057 1.0647094324 -0.9312493322 0 -2.8377617013 2.1450745897 -2.259206027 0 -2.7324708164 3.1436852188 -0.8154067543 0 -2.6390630382 -2.0105407106 0.6967861061 0 0.7375320952 -0.3403233935 -0.4427825577 0 -0.3436404074 -0.8694265385 -1.7408444955 0 -0.621141525 2.8993139631 0.6760125372 0 -0.3315885833 3.5458364111 -0.9319861495 0 -1.0655295557 -0.33537518 1.6969440668 0 -3.3939598383 -0.2240120687 2.3082152253 0 -4.9710128728 -0.2255068956 1.5072074239 0 -4.3873835622 -1.6862629802 2.306531257 0 -5.2408645941 -1.4535756932 -0.7949183848 0 -4.9036842399 -2.8985339962 0.168598875 0 -3.9625042596 -2.5736319296 -1.2950582871 0 -1.0085210287 -3.2826952478 -1.6916957758 0 1.2638581874 2.0582986302 1.899005996 0 1.4980450228 2.3106018006 -2.3759203056 0 3.6227072878 1.3243108264 1.9889465713 0 3.8543296443 1.5711879177 -2.2960950543 0 -0.3022592255 -4.0706864301 2.3436811488 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/CONF67/o #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 CONF67 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 2155.9528888997 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 -0.0604434028 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.832971 0.000000 6.571771 3.011060 0.000000 6.601712 2.988069 1.362846 0.000000 8.113034 4.820372 2.193764 2.259865 0.000000 6.906995 1.440029 2.526083 3.152067 4.491541 0.000000 8.416518 2.471715 3.121495 3.819428 4.531807 1.556057 0.000000 6.821860 2.444012 3.859098 4.587715 5.918990 1.565168 2.453374 0.000000 9.115709 3.015484 4.568703 5.161218 6.052260 2.416612 1.536887 2.467938 0.000000 8.339639 3.262481 4.905558 5.633010 6.730541 2.495101 2.429616 1.555623 1.534045 0.000000 9.245257 3.036228 3.219025 3.565614 3.904982 2.672603 1.553894 3.914296 2.609326 3.870855 0.000000 6.043808 2.443484 1.459854 2.464989 3.614071 1.542543 2.607134 2.521329 3.806527 3.750876 3.396118 0.000000 6.074265 2.784214 4.722506 5.174811 6.880647 2.632109 3.809304 1.542070 3.629281 2.575992 5.121847 3.398836 0.000000 9.936463 3.257573 4.330808 4.262507 4.925030 3.493929 2.602541 4.619410 2.977432 4.380933 1.536385 4.501192 5.546640 0.000000 10.426161 4.527139 4.122777 4.657370 4.258127 3.909484 2.527376 4.958591 3.370258 4.667034 1.535390 4.413301 6.334145 2.516198 0.000000 4.563603 3.267602 4.579363 4.939188 6.751236 3.222908 4.681485 2.568471 4.885807 3.939378 5.868183 3.339388 1.511552 6.408400 7.124847 0.000000 7.522456 4.191583 1.341047 2.207555 1.329852 3.539100 3.649917 4.829308 5.182453 5.677902 3.441621 2.524116 5.885589 4.720486 3.856047 5.804554 0.000000 4.028441 3.314363 4.694645 4.671130 6.726205 3.768698 5.295387 3.591391 5.628309 4.946977 6.212780 3.780324 2.540960 6.567740 7.601576 1.397851 6.003506 0.000000 4.026670 4.378053 4.943565 5.528188 7.065257 3.973885 5.357465 3.207630 5.672826 4.582045 6.625870 3.673227 2.525092 7.396544 7.719412 1.400848 6.011826 2.400804 0.000000 2.734049 4.425233 5.144978 5.029118 7.005434 4.820553 6.374520 4.769109 6.885660 6.215275 7.199026 4.437658 3.827450 7.638894 8.552706 2.435623 6.379878 1.394966 2.786036 0.000000 2.735195 5.275491 5.373156 5.839754 7.332650 4.981952 6.424094 4.482081 6.920004 5.923648 7.559416 4.343504 3.815604 8.366961 8.655827 2.437026 6.385370 2.787936 1.392548 2.426162 0.000000 7.554751 4.155337 2.098657 1.324237 1.359855 4.229088 4.544212 5.723468 5.973800 6.636348 3.908742 3.502183 6.446083 4.607870 4.675931 6.241246 2.100829 5.973013 6.747973 6.231316 6.983044 0.000000 1.771226 5.272995 5.449314 5.591670 7.289062 5.321705 6.852977 5.110094 7.430032 6.607209 7.797341 4.667718 4.303295 8.454564 9.020425 2.792408 6.546150 2.396380 2.395066 1.389456 1.391504 6.722631 0.000000 8.557546 3.358962 3.204722 4.206076 4.495466 2.122204 1.097982 2.727745 2.140925 2.702372 2.151018 2.661583 4.241422 3.473626 2.517739 5.019069 3.442914 5.797593 5.423633 6.779732 6.456686 4.808443 7.050218 0.000000 6.580084 3.294359 3.897892 4.859618 5.939088 2.149892 2.938365 1.092838 3.169886 2.162308 4.426126 2.476944 2.137609 5.380496 5.262826 2.735510 4.721019 3.934860 2.859877 4.908556 4.085983 5.932301 4.947425 2.799280 0.000000 9.298904 2.817501 4.938581 5.257339 6.383156 2.773881 2.163428 2.953982 1.092363 2.160563 2.809168 4.283580 3.750671 2.597006 3.791555 5.032223 5.672554 5.566951 6.030594 6.876383 7.258439 6.095925 7.604457 3.046758 3.871189 0.000000 10.124998 4.063909 5.315412 5.973441 6.563184 3.397815 2.199427 3.401920 1.092378 2.205926 2.945317 4.657977 4.608927 3.276999 3.212294 5.900020 5.718230 6.703532 6.594446 7.954713 7.859436 6.639757 8.446303 2.465096 3.927161 1.761340 0.000000 8.759065 4.212710 5.368950 6.280337 7.117526 3.202262 2.944805 2.181954 2.176006 1.093199 4.403594 4.189243 3.271731 5.107140 4.898768 4.516733 5.970627 5.679195 4.868356 6.865654 6.202164 7.210445 7.066818 2.807310 2.265382 3.028713 2.412842 0.000000 8.623088 3.694885 5.789214 6.378293 7.663674 3.283509 3.353293 2.204617 2.189563 1.092861 4.671652 4.609817 2.579687 4.890723 5.534827 4.078890 6.659225 5.038655 4.841766 6.376245 6.218316 7.445969 6.856782 3.764178 2.909234 2.372095 2.756058 1.758655 0.000000 8.711239 2.981253 2.432732 2.612937 2.893766 2.748431 2.165297 4.222381 3.484200 4.542765 1.090612 3.027751 5.327570 2.119767 2.126913 5.804483 2.608410 5.981261 6.516739 6.804082 7.281527 2.823613 7.392523 2.638574 4.651520 3.649989 3.964089 5.103578 5.372290 0.000000 4.971014 2.662316 2.069689 2.711369 4.203077 2.166752 3.533839 2.765776 4.540967 4.229855 4.356944 1.089166 3.144869 5.295211 5.471656 2.627094 3.242520 2.914056 2.894894 3.401652 3.383204 3.882767 3.591142 3.671692 2.686482 4.905056 5.481332 4.717979 4.931337 3.935688 0.000000 6.358735 3.378082 2.053503 3.317315 3.900755 2.166547 2.843178 2.710325 3.998778 3.799654 3.779722 1.088975 3.790157 5.081955 4.476833 3.779918 2.618345 4.483151 3.768912 5.075825 4.448166 4.136832 5.039664 2.459538 2.245091 4.703846 4.689330 3.946715 4.761094 3.537393 1.770268 0.000000 6.545393 2.507090 5.037389 5.243883 7.107300 2.872603 3.946163 2.167824 3.602752 2.841177 5.066832 3.894464 1.091654 5.184673 6.393130 2.147383 6.254596 2.637822 3.415231 4.028753 4.579957 6.513920 4.801684 4.616638 3.045174 3.397856 4.614285 3.754702 2.596490 5.308400 3.686861 4.485712 0.000000 6.522139 3.816156 5.683630 6.231452 7.842460 3.531024 4.498710 2.132531 4.045618 2.706643 5.912225 4.293754 1.094977 6.332335 7.006547 2.131038 6.777478 3.288163 2.750701 4.477600 4.094103 7.486862 4.778367 4.807573 2.465787 4.230784 4.883720 3.162997 2.437120 6.233030 4.060120 4.488758 1.757126 0.000000 6.954743 0.968242 2.589024 2.223231 4.128979 1.970734 2.772441 3.280768 3.612866 4.096458 2.862030 2.529290 3.686788 3.051791 4.364726 3.940970 3.723709 3.760887 4.974664 4.665364 5.697195 3.319384 5.543316 3.631749 4.004402 3.396706 4.574536 4.994453 4.603744 2.506492 2.798122 3.553129 3.420964 4.744865 0.000000 9.322042 2.598215 4.298286 4.028613 5.172644 3.257199 2.839383 4.344059 3.096109 4.281547 2.193866 4.355485 4.999278 1.091613 3.483061 5.805410 4.963072 5.812303 6.920481 6.900323 7.863683 4.589345 7.833741 3.874577 5.232422 2.456083 3.669331 5.175255 4.640686 2.521559 4.964951 5.110371 4.484169 5.838560 2.409905 0.000000 10.695832 3.906088 5.237348 5.295638 5.897772 4.035289 2.939525 4.874923 2.788003 4.278856 2.189036 5.219888 5.816758 1.094101 2.750823 6.873926 5.598814 7.158776 7.870153 8.328657 8.951227 5.673154 9.135718 3.741672 5.662273 2.321878 2.792516 4.935209 4.664447 3.046493 6.033501 5.690083 5.420034 6.457318 3.911633 1.768817 0.000000 10.532970 4.061297 4.718583 4.456701 4.841063 4.382058 3.531094 5.629360 4.048032 5.463179 2.165082 5.179083 6.537293 1.094519 2.767915 7.290515 4.924792 7.325356 8.272134 8.301091 9.153394 4.512472 9.146339 4.287981 6.347372 3.675552 4.251328 6.158444 5.984449 2.398554 5.969509 5.779302 6.153916 7.369690 3.637473 1.767787 1.764469 0.000000 11.057309 4.976518 4.998052 5.594463 5.328272 4.310274 2.773788 5.078914 3.115438 4.451430 2.180972 5.041741 6.473114 2.828844 1.095413 7.446686 4.822005 8.045178 8.050307 9.099809 9.101486 5.726074 9.564459 2.720361 5.404886 3.577620 2.618057 4.568296 5.237105 3.050371 6.091351 5.021833 6.515606 7.008131 4.989306 3.814751 2.623120 3.225145 0.000000 11.109896 5.186660 4.650544 4.961334 4.311344 4.772246 3.491375 5.940548 4.309252 5.680697 2.181465 5.195902 7.251578 2.710092 1.094511 7.990089 4.241027 8.339059 8.633941 9.241166 9.508005 4.723798 9.770782 3.580089 6.288762 4.554648 4.129239 5.966595 6.495448 2.489181 6.224271 5.343898 7.225834 7.977798 4.861795 3.743033 2.990231 2.511359 1.769169 0.000000 10.182961 4.885415 3.860425 4.633552 3.881277 4.019229 2.780536 5.019335 3.831717 4.885665 2.183040 4.187464 6.475740 3.475163 1.094431 7.136988 3.335610 7.695267 7.541832 8.545259 8.402976 4.579321 8.852918 2.350944 5.095990 4.465297 3.701512 4.945788 5.867773 2.456830 5.272986 4.024825 6.708425 7.124834 4.728037 4.339071 3.792555 3.733550 1.771686 1.770218 0.000000 7.918370 4.794860 2.127272 3.234264 2.156319 3.857635 3.774212 4.928579 5.252145 5.662704 3.756043 2.846234 6.129196 5.196527 3.842079 6.120569 1.078274 6.529996 6.150106 6.931480 6.568431 3.157764 6.932428 3.251533 4.626616 5.918304 5.651206 5.755769 6.711054 3.159413 3.642257 2.503667 6.631240 6.903929 4.491417 5.571817 5.939758 5.472762 4.697086 4.333656 3.063676 0.000000 4.875250 2.938006 4.850344 4.600678 6.784137 3.779010 5.207087 3.787213 5.443330 4.961451 5.964737 4.085093 2.748406 6.073253 7.437216 2.150721 6.191099 1.083768 3.386867 2.141333 3.871646 5.889419 3.375418 5.889705 4.387580 5.177826 6.531484 5.841365 4.951439 5.764857 3.393285 4.940054 2.399217 3.573896 3.346125 5.203044 6.651533 6.791491 7.867777 8.099573 7.679303 6.825179 0.000000 4.874693 4.823202 5.277911 6.068638 7.378678 4.139682 5.321304 3.112224 5.525769 4.289564 6.714491 3.910563 2.720914 7.588457 7.653584 2.154081 6.210095 3.387277 1.084903 3.870905 2.139585 7.235753 3.375527 5.217110 2.492107 6.034620 6.330431 4.340535 4.585466 6.725285 3.367908 3.729304 3.761892 2.637861 5.491933 7.231674 7.959852 8.516957 7.879182 8.636655 7.405511 6.167334 4.288764 0.000000 2.872568 4.894511 5.609248 5.239246 7.276986 5.508249 7.034764 5.638445 7.586344 7.049639 7.689395 5.128764 4.697751 7.999832 9.090804 3.416361 6.832185 2.158316 3.868827 1.082794 3.406209 6.358448 2.152574 7.523925 5.872062 7.466708 8.671430 7.775482 7.180725 7.211150 4.124142 5.869901 4.713246 5.394764 4.981906 7.192555 8.745629 8.563058 9.696879 9.687385 9.138604 7.497994 2.472043 4.953688 0.000000 2.873521 6.211867 5.978575 6.564047 7.829775 5.758844 7.116147 5.205938 7.643079 6.591078 8.281572 4.986078 4.681283 9.202021 9.264369 3.418549 6.843791 3.870761 2.157104 3.405861 1.082830 7.619914 2.154364 7.004526 4.624645 8.083434 8.517757 6.716755 6.931892 7.996891 4.099155 4.887520 5.534183 4.825136 6.616975 8.772692 9.776497 9.986040 9.701819 10.136860 8.904184 6.897304 4.954462 2.470867 4.298393 0.000000 8.026757 4.789683 3.138733 2.102785 2.152795 5.098844 5.399544 6.609930 6.756940 7.496750 4.595309 4.488669 7.221909 5.019386 5.354906 6.982267 3.143334 6.539434 7.569300 6.719290 7.733248 1.078842 7.314620 5.764281 6.902437 6.747609 7.418882 8.139473 8.242143 3.523793 4.770865 5.189714 7.173821 8.291096 3.866963 4.935258 6.105928 4.730232 6.410140 5.222838 5.373918 4.171810 6.341523 8.138585 6.681107 8.404493 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791915 0.1513446 0.1212321 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= 1118 1.00D-06 EigRej= 9.31D-07 NBFU= 1118 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= 1250 1250 1250 1250 1250 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39992722786 -1400.45764177702 -0.057714549153 -1400.45759889020 0.000042886814 -1400.45791888822 -0.000319998019 -1400.45794698895 -0.000028100731 -1400.45795068635 -0.000003697402 -1400.45795100580 -0.000000319449 -1400.45795103014 -0.000000024341 -1400.45795103417 -0.000000004025 -1400.45795103447 -0.000000000300 -1400.45795103438 0.000000000089 -1400.45795103443 -0.000000000048 -1400.45795103 12 1.394827715744e+03 -7.590634616209e+03 2.639448973853e+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. PT55160S Sun Sep 5 09:16:44 2021 GINC-CIBELES2-327 PAULAPLA 05-Sep-2021 0 Single Point ipconazole_RSRCONF67 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.457951 RMSD=3.393e-09 Dipole=-1.3758443,0.8366702,-1.7563073 Quadrupole=-8.2747289,-6.9078431,15.182572,-3.577275,1.9767572,-1.1465035 PG=C01 [X(C18H24Cl1N3O1)] 0 5.5496468603 0.8552910897 -0.0891712257 0 -1.1448520504 0.5122909805 1.2357902943 0 -0.333575514 -2.0731426937 -0.077161972 0 -0.1000268943 -2.2871266217 1.2483627803 0 -0.7921472573 -4.1932025155 0.250949287 0 -1.3300097911 0.2463594014 -0.167306013 0 -2.7930642254 -0.1908728325 -0.4666581502 0 -1.1767974314 1.5881307073 -0.9584618213 0 -3.5537414249 1.14456228 -0.464394525 0 -2.6195333453 2.1226161707 -1.1882459475 0 -3.4242943187 -1.3126939182 0.4037734141 0 -0.2517775259 -0.7387812447 -0.6636441906 0 -0.2512240713 2.6424770963 -0.3184239491 0 -4.0777440541 -0.8251790884 1.7060065964 0 -4.441196991 -2.1065590566 -0.428758425 0 1.2031264017 2.2374822581 -0.2433773081 0 -0.7535505772 -3.2124596982 -0.6463579674 0 1.8253341671 1.9600995069 0.9772389725 0 1.956783889 2.0982671491 -1.4159786138 0 3.1545383304 1.5410771719 1.0369627316 0 3.2843190535 1.6791353317 -1.3817885608 0 -0.3907904666 -3.5710825922 1.3916006216 0 3.8651921846 1.399647641 -0.1485990654 0 -2.7715144757 -0.557233202 -1.5014919844 0 -0.7495757289 1.3304773342 -1.9307743891 0 -3.7053238449 1.4777383448 0.5648157353 0 -4.5380995057 1.0647094324 -0.9312493322 0 -2.8377617013 2.1450745897 -2.259206027 0 -2.7324708164 3.1436852188 -0.8154067543 0 -2.6390630382 -2.0105407106 0.6967861061 0 0.7375320952 -0.3403233935 -0.4427825577 0 -0.3436404074 -0.8694265385 -1.7408444955 0 -0.621141525 2.8993139631 0.6760125372 0 -0.3315885833 3.5458364111 -0.9319861495 0 -1.0655295557 -0.33537518 1.6969440668 0 -3.3939598383 -0.2240120687 2.3082152253 0 -4.9710128728 -0.2255068956 1.5072074239 0 -4.3873835622 -1.6862629802 2.306531257 0 -5.2408645941 -1.4535756932 -0.7949183848 0 -4.9036842399 -2.8985339962 0.168598875 0 -3.9625042596 -2.5736319296 -1.2950582871 0 -1.0085210287 -3.2826952478 -1.6916957758 0 1.2638581874 2.0582986302 1.899005996 0 1.4980450228 2.3106018006 -2.3759203056 0 3.6227072878 1.3243108264 1.9889465713 0 3.8543296443 1.5711879177 -2.2960950543 0 -0.3022592255 -4.0706864301 2.3436811488