Gaussian 16 GINC-CIBELES2-310 PAULAPLA Optimization ipconazole_RSR CONF183 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-2616897/Gau-31202.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616897/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF183/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 CONF183 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 1.7344 1.4144 0.9634 1.3352 1.445 1.3334 1.3084 1.3107 1.3452 1.556 1.5357 1.5421 1.547 1.5414 1.0922 1.5246 1.5284 1.0974 1.5268 1.0898 1.0917 1.0905 1.0938 1.5296 1.5264 1.0991 1.0915 1.0904 1.5022 1.0945 1.0908 1.0915 1.0913 1.0886 1.0917 1.0913 1.0928 1.3931 1.3915 1.079 1.3863 1.084 1.3876 1.0832 1.3864 1.0815 1.3849 1.0815 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.2784 123.1387 109.4345 127.3753 102.4885 101.8475 113.2779 106.8313 105.6791 103.7306 113.2415 114.1069 105.6907 115.4263 106.2946 115.2578 107.9044 105.7375 102.9165 115.3853 107.5302 115.4195 106.8249 108.197 105.8205 113.2672 109.6502 112.3907 109.3859 106.3128 102.9563 112.7141 110.2164 112.6989 111.1418 107.1571 115.1161 109.751 108.0545 109.1436 108.096 106.3004 115.7205 107.8437 106.8019 110.0478 109.1773 106.8563 111.4852 110.133 110.0372 109.2572 109.3349 106.4602 111.3769 110.1076 113.4657 106.713 107.3546 107.5152 111.2306 111.6034 111.1292 107.6357 107.3951 107.6466 120.8757 120.9817 118.1177 110.8032 122.8794 126.2904 121.4122 119.9794 118.6081 121.4252 119.6695 118.9052 119.0493 120.2775 120.673 119.044 120.234 120.722 115.4258 121.4995 123.0724 119.5063 119.542 120.9516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 55.7956 169.3799 -68.7412 177.6632 0.0996 -82.9357 40.761 155.3063 94.1728 -142.1304 -27.5852 -0.1943 -178.4108 -177.6271 4.1564 0.0235 179.4877 0.1913 178.3331 -0.1344 -179.5892 96.9818 -31.6481 -148.5109 -18.4606 -147.0904 96.0467 -142.691 88.6792 -28.1837 -81.6112 44.9925 165.8154 38.3187 164.9224 -74.2547 161.9856 -71.4108 49.4122 -168.2113 69.2519 -47.7312 67.2292 -55.3076 -172.2907 -51.1412 -173.678 69.339 -8.1841 -131.744 109.6887 120.5455 -3.0144 -121.5818 -121.5764 114.8637 -3.7037 81.2298 -155.1877 -39.6754 -42.5081 81.0744 -163.4133 -161.5938 -38.0112 77.5011 -43.6538 -165.3601 74.9741 -170.2355 68.0581 -51.6076 69.4375 -52.2688 -171.9346 177.0587 55.6054 -61.4553 -62.9771 175.5696 58.5089 56.5985 -64.8548 178.0845 31.9061 153.6228 -86.0731 156.0164 -82.2669 38.0372 -86.1431 35.5735 155.8776 71.4001 -170.4246 -49.8732 -52.5035 65.6718 -173.7768 -167.7173 -49.5421 71.0094 -179.2074 60.566 -59.6051 -52.1922 -172.4188 67.4101 64.1719 -56.0547 -176.2258 -76.3483 101.8016 45.6124 -136.2377 161.7586 -20.0915 178.2914 -1.9253 0.0898 179.8731 -178.2653 1.7916 -0.0657 179.9912 -0.074 179.7448 -179.8602 -0.0414 0.0266 -179.8933 179.9701 0.0503 179.8814 0.0326 0.0633 -179.7855 -179.8581 -0.0093 0.0614 179.9101 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2115.5921385386 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= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.31D-07 NBFU= 656 Berny optimization. local minimum Step number 33 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00171 0.00294 0.00385 0.00416 0.00470 0.00612 0.00787 0.00994 0.01207 0.01611 0.01671 0.02210 0.02225 0.02233 0.02252 0.02263 0.02269 0.02270 0.02279 0.02296 0.02334 0.02650 0.02680 0.03116 0.03381 0.03699 0.03800 0.03956 0.04202 0.04298 0.04546 0.04780 0.04987 0.05045 0.05152 0.05205 0.05371 0.05469 0.05511 0.05574 0.05598 0.05719 0.05836 0.05931 0.05987 0.06552 0.07268 0.07331 0.07628 0.09243 0.09358 0.09965 0.10609 0.12781 0.13341 0.13537 0.14923 0.14953 0.15658 0.15976 0.15986 0.16001 0.16002 0.16005 0.16023 0.16041 0.16057 0.16086 0.16135 0.16864 0.17708 0.18159 0.18858 0.20219 0.20719 0.21943 0.22012 0.22943 0.23299 0.23394 0.24264 0.24778 0.25016 0.25512 0.25717 0.26898 0.27634 0.28117 0.28696 0.29492 0.29585 0.29818 0.29946 0.30562 0.32385 0.32551 0.33952 0.33968 0.34244 0.34412 0.34501 0.34594 0.34619 0.34641 0.34662 0.34679 0.34711 0.34743 0.34768 0.34832 0.34947 0.35033 0.35476 0.35620 0.35800 0.35817 0.35951 0.36105 0.36281 0.37787 0.39511 0.41617 0.43148 0.43330 0.46909 0.47691 0.47999 0.49667 0.51724 0.53416 0.54565 0.56615 0.60035 0.62244 -4.31359010e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 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1.86912 1.92094 1.89683 1.88339 1.94721 1.91096 1.91042 1.90325 1.91579 1.87476 1.94147 1.91326 1.97997 1.87365 1.87464 1.87669 1.93636 1.94470 1.93216 1.88540 1.87939 1.88345 2.10076 2.11795 2.06391 1.92881 2.14113 2.21316 2.11833 2.08759 2.07725 2.11823 2.08760 2.07735 2.07251 2.10689 2.10378 2.07264 2.10597 2.10458 2.00391 2.12491 2.15434 2.08060 2.08184 2.12074 1.12493 3.06201 -1.08713 3.07692 0.00598 -1.48899 0.66146 2.68432 1.56828 -2.56446 -0.54160 -0.00750 -3.13608 -3.07387 0.08074 -0.00269 3.13184 0.00542 3.13333 -0.00160 -3.13599 1.27312 -1.01429 -3.05581 -0.72248 -3.00988 1.23179 -2.89160 1.10418 -0.93733 -1.33618 0.87644 2.96206 0.72604 2.93866 -1.25891 2.90844 -1.16213 0.92350 -2.99248 1.16122 -0.89781 1.11063 -1.01886 -3.07789 -0.93957 -3.06906 1.15509 0.44608 -1.63185 2.57958 2.74963 0.67171 -1.40006 -1.46654 2.73872 0.66696 1.39799 -2.72216 -0.69483 -0.78152 1.38152 -2.87434 -2.86131 -0.69828 1.32905 -0.45326 -2.59309 1.62992 -2.67577 1.46758 -0.59259 1.50870 -0.63113 -2.69130 3.05592 0.94743 -1.10337 -1.11345 3.06124 1.01045 0.98656 -1.12193 3.11046 0.00261 2.12401 -2.07135 2.09038 -2.07141 0.01641 -2.11501 0.00639 2.09421 1.19144 -3.02228 -0.92434 -0.97725 1.09221 -3.09303 -3.00156 -0.93210 1.16585 3.11435 1.01288 -1.08327 -0.93977 -3.04124 1.14580 1.08733 -1.01414 -3.11029 -1.29152 1.81338 0.82147 -2.35682 2.87087 -0.30741 3.10814 -0.03031 0.00212 -3.13633 -3.10706 0.03332 -0.00140 3.13898 -0.00229 3.13794 3.13618 -0.00678 0.00089 -3.14057 -3.13950 0.00223 -3.14135 0.00175 0.00161 -3.13848 -3.14115 -0.00106 0.00031 3.14039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000987 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.936471e-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 1.7713 1.4439 0.965 1.3619 1.4581 1.3435 1.3219 1.3278 1.3622 1.549 1.5416 1.5434 1.5474 1.5478 1.0949 1.5437 1.5359 1.0943 1.5516 1.0907 1.0917 1.0915 1.0934 1.5378 1.5372 1.0966 1.0902 1.0896 1.511 1.0943 1.0921 1.0938 1.0942 1.0917 1.0944 1.0938 1.0952 1.4011 1.3981 1.078 1.3928 1.085 1.3954 1.0845 1.3917 1.0829 1.3894 1.0828 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 108.6889 122.6856 109.4 127.7708 102.705 102.5652 112.4083 107.1785 105.7492 101.7566 115.3913 114.2552 103.6701 118.3059 103.9596 116.7345 107.2051 105.8491 103.9557 115.6831 106.1213 114.7748 107.9512 107.8161 105.8948 110.7308 110.9778 109.8734 112.3954 107.0183 105.8747 111.0315 109.7634 112.681 110.5646 106.952 115.7125 109.7159 107.2208 109.0925 107.4983 107.2486 115.0241 107.8222 107.0933 110.0609 108.6807 107.9107 111.5671 109.4897 109.4593 109.0483 109.7664 107.4159 111.2376 109.6218 113.4442 107.352 107.4085 107.5265 110.9456 111.4232 110.7047 108.0257 107.6807 107.9135 120.3649 121.3495 118.2533 110.5128 122.6779 126.8046 121.3716 119.6104 119.0178 121.3658 119.611 119.0231 118.7462 120.7158 120.5379 118.7535 120.6631 120.5834 114.8154 121.7485 123.4348 119.2097 119.2809 121.5094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 64.4522 175.4394 -62.2887 176.2964 0.3426 -85.3198 37.8905 153.7921 89.8503 -146.9394 -31.0378 -0.4297 -179.6839 -176.121 4.6248 -0.155 179.4412 0.3099 179.5259 -0.0907 -179.6793 72.9514 -58.1081 -175.0775 -41.3876 -172.4471 70.5835 -165.669 63.2716 -53.6978 -76.5531 50.2195 169.718 41.6041 168.3767 -72.1248 166.6454 -66.5819 52.9165 -171.4595 66.5312 -51.4429 63.631 -58.3783 -176.3524 -53.8366 -175.8458 66.1801 25.5415 -93.517 147.7799 157.5256 38.4671 -80.236 -84.0441 156.8974 38.1943 80.0997 -155.9678 -39.8102 -44.7788 79.1537 -164.6887 -163.9412 -40.0087 76.1489 -25.9857 -148.5907 93.3697 -153.3252 84.0698 -33.9698 86.4266 -36.1783 -154.2179 175.0932 54.2856 -63.2163 -63.7964 175.396 57.8941 56.5264 -64.2812 178.2169 0.1701 121.7193 -118.6565 119.7929 -118.6579 0.9663 -121.1585 0.3907 120.0149 68.2701 -173.1588 -52.9546 -55.9867 62.5844 -177.2114 -171.9713 -53.4001 66.8041 178.44 58.0345 -62.0661 -53.8443 -174.2498 65.6496 62.3 -58.1056 -178.2062 -74.0032 103.8934 47.0618 -135.0415 164.4842 -17.6192 178.0826 -1.7375 0.1218 -179.6983 -178.0204 1.9097 -0.0806 179.8494 -0.1316 179.7905 179.6894 -0.3885 0.0509 -179.9412 -179.8795 0.1284 -179.986 0.1004 0.0917 -179.8219 -179.9742 -0.0607 0.0179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0583491308 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.681315 0.000000 8.690742 3.678221 0.000000 9.450841 4.548981 1.335169 0.000000 8.331795 5.679554 2.176510 2.243401 0.000000 8.233917 1.414368 2.529822 3.299531 4.457154 0.000000 8.887723 2.482150 3.169265 3.323979 4.936173 1.556013 0.000000 6.709585 2.369956 3.031473 3.883206 4.359390 1.535708 2.431860 0.000000 7.951156 3.285485 4.134543 4.287180 5.486086 2.473136 1.547005 2.387285 0.000000 6.706733 2.946157 4.273609 4.830221 5.532591 2.393615 2.451966 1.524564 1.526785 0.000000 10.261269 2.873469 4.266140 4.280733 6.192472 2.618478 1.541354 3.783985 2.608423 3.612710 0.000000 8.887879 2.357411 1.444951 2.445379 3.576616 1.542099 2.587082 2.582831 3.775509 3.801263 3.441327 0.000000 6.021714 2.803215 3.786718 4.909702 4.891364 2.589804 3.844139 1.528444 3.812274 2.580869 5.030595 3.256668 0.000000 10.382668 3.099420 5.524052 5.713104 7.472326 3.386937 2.591663 4.298212 3.024082 3.743556 1.529563 4.516464 5.340078 0.000000 11.192115 4.373184 4.968098 4.560286 6.643905 3.889781 2.509114 4.935005 3.283449 4.633959 1.526365 4.485270 6.321518 2.490101 0.000000 4.519923 4.236960 4.784332 5.807236 5.344757 3.904269 4.917304 2.504882 4.482974 3.093593 6.218152 4.574660 1.502152 6.457373 7.397628 0.000000 7.988129 4.531282 1.333392 2.178378 1.310677 3.437250 4.241694 3.406082 4.907462 4.760211 5.490186 2.490972 3.789597 6.661993 6.208465 4.466427 0.000000 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7.202689 4.287388 8.808251 9.661324 2.785570 6.492148 2.389577 2.389436 1.386368 1.384937 7.830791 0.000000 9.192441 3.312563 2.681817 2.450555 4.258710 2.137223 1.092193 2.934855 2.150580 3.181553 2.117042 2.567854 4.380137 3.459818 2.515475 5.374442 3.794496 5.755147 6.296825 6.914727 7.376733 3.516133 7.636272 0.000000 6.501449 3.294516 2.596310 3.305849 3.477461 2.139607 2.742113 1.097395 2.644144 2.120634 4.253712 2.718505 2.141965 5.013461 5.162197 2.701670 2.734112 2.912047 3.819553 4.104062 4.797732 3.697106 4.900135 2.843154 0.000000 8.523679 3.829940 5.143615 5.209384 6.539382 3.315964 2.216515 3.342764 1.089829 2.187796 2.665031 4.676262 4.653511 2.634471 3.134178 5.275702 5.980668 6.015788 5.573196 6.901062 6.515590 6.055794 7.113441 2.882503 3.708775 0.000000 7.792389 4.187064 4.149251 4.071626 5.111716 3.129043 2.172773 2.835385 1.091719 2.151616 3.334020 4.168743 4.286726 3.965231 3.636651 4.731990 4.783157 5.092324 5.326975 5.944780 6.149331 4.656064 6.415720 2.250917 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3.609191 4.059535 3.318218 4.455937 4.810077 3.754333 2.703310 2.428769 2.791933 3.930487 3.508589 0.000000 10.997754 3.802527 5.917167 5.939127 7.759843 3.972032 2.953016 4.878001 2.894888 4.258536 2.186324 5.038033 6.068324 1.093820 2.725991 7.150236 7.063606 8.014115 7.573704 9.121281 8.734441 7.091978 9.428203 3.801344 5.451772 2.204548 3.239122 5.049410 4.400470 3.060953 4.803991 5.801205 6.614852 5.892833 3.496423 0.000000 12.175498 4.108857 5.833237 5.733048 7.805608 4.337744 3.535682 5.624689 4.150541 5.440655 2.166209 4.914171 6.747728 1.094241 2.755484 8.027391 7.124840 8.829497 8.640143 10.058850 9.893165 6.998407 10.524166 4.280066 6.138562 3.695302 4.587846 6.331860 5.656736 2.421971 4.314162 5.668218 7.041146 6.591360 3.432030 1.762878 0.000000 10.852989 2.574401 5.241116 5.546750 7.323637 3.206431 2.872990 4.396283 3.285461 4.236589 2.211960 4.060016 5.306730 1.091744 3.485056 6.611962 6.417525 7.569661 7.128316 8.806927 8.428640 6.800172 9.169676 3.893311 5.138979 2.717370 4.067658 5.248650 4.239238 2.563309 3.718348 4.614580 5.669431 4.990200 1.984849 1.761505 1.763175 0.000000 12.157258 5.285519 5.453787 4.806665 6.941649 4.777521 3.485748 5.876712 4.272602 5.722240 2.182568 5.151694 7.290092 2.704799 1.094427 8.377569 6.677733 8.834623 9.170062 9.966914 10.269805 5.856588 10.616791 3.581683 5.955000 4.326373 4.203141 6.324185 6.342581 2.494994 4.642114 6.171874 7.548201 7.496856 4.857428 2.978347 2.502237 3.744076 0.000000 10.894044 5.019034 4.235763 3.425304 5.394494 4.069081 2.763142 4.922359 3.699930 4.943353 2.188088 4.334468 6.396146 3.470687 1.093814 7.330812 5.308875 7.562619 8.250372 8.636466 9.251815 4.298641 9.408511 2.332723 4.717226 4.197005 3.504643 5.372970 5.793966 2.474432 4.093146 5.422399 6.608837 6.838609 4.851047 3.766204 3.732705 4.354811 1.770613 0.000000 10.826889 4.968111 5.351227 4.857984 6.673352 4.317904 2.785631 5.022217 3.016679 4.518077 2.180143 5.111081 6.519673 2.797543 1.095234 7.388776 6.404461 7.842437 8.046179 8.844887 9.028958 5.760689 9.378484 2.836153 5.071553 3.173355 2.636019 4.937885 5.187458 3.058055 4.963645 6.135417 6.988147 6.771298 4.842603 2.571837 3.189626 3.791879 1.767881 1.770006 0.000000 7.269977 4.574489 2.128603 3.234025 2.154124 3.618482 4.667005 3.313382 5.473125 4.791692 5.771590 2.830472 3.195654 6.906066 6.616464 3.736317 1.078000 3.348785 5.128397 4.541839 5.990256 3.156095 5.728330 4.301902 2.787053 6.316423 6.027956 5.062641 5.422135 5.469616 3.743261 2.578097 2.427869 4.115543 5.104657 7.505568 7.651883 6.725853 7.475679 6.186633 7.121133 0.000000 4.875753 5.249268 3.954749 4.899576 3.628141 4.360709 5.235152 3.172712 5.366065 4.192938 6.684790 4.411316 2.725101 7.689520 7.444465 2.154576 3.048020 1.084951 3.388815 2.140815 3.872841 4.673325 3.376971 4.903419 2.592346 6.242776 5.762924 4.000022 4.719356 6.762410 5.487917 4.242837 2.598252 3.754428 6.066548 7.988360 8.632170 7.500400 8.464292 7.097644 7.612758 2.417590 0.000000 4.876898 4.698425 6.448820 7.530592 7.330497 4.864514 5.710337 3.656494 4.972118 3.503736 7.051491 5.860396 2.742410 7.231226 8.127924 2.151543 6.328354 3.388892 1.084511 3.872744 2.142829 7.947777 3.376570 6.132149 4.284578 5.170122 5.617565 3.519667 2.873160 7.490387 6.766163 5.592781 3.609823 2.400572 5.628576 7.182878 8.285443 6.686112 9.081644 8.356944 7.986147 5.726345 4.290399 0.000000 2.872541 7.427695 6.331804 7.100502 5.546268 6.608753 7.281463 5.212186 7.044541 5.737206 8.799633 6.853290 4.683403 9.755968 9.396027 3.417896 5.337816 2.157139 3.871113 1.082858 3.406041 6.633563 2.154235 6.898739 4.658637 7.897145 7.215994 5.138443 6.127664 9.028051 7.931832 6.695750 4.804701 5.524170 8.315294 9.873540 10.758699 9.602122 10.466046 9.021604 9.366721 4.759396 2.472277 4.955585 0.000000 2.872821 7.048939 8.129681 9.120076 8.450439 6.951999 7.629657 5.520120 6.746626 5.251826 9.080706 7.866976 4.694501 9.397244 9.945425 3.416708 7.701647 3.870763 2.158903 3.406683 1.082842 9.241222 2.152689 7.820126 5.775159 7.076134 7.097352 4.770495 4.846643 9.585909 8.866653 7.626053 5.421792 4.709727 8.001293 9.231121 10.481074 8.978762 10.970511 10.042421 9.670771 7.047324 4.955671 2.473858 4.298482 0.000000 9.904878 6.603718 3.136353 2.100550 2.153919 5.251917 5.085905 5.518741 6.186258 6.422520 5.541413 4.493727 6.442409 7.069790 5.395748 6.999019 3.141128 6.468597 8.302016 7.370644 9.038623 1.078913 8.607829 4.113573 4.655049 7.140898 6.165299 6.533848 7.439027 5.193727 4.703995 5.173153 6.112530 7.351122 6.750567 7.622494 7.488133 7.499663 6.022736 4.419990 5.987823 4.169812 5.525548 8.883517 7.274396 10.068576 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3887368 0.1238688 0.1057955 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= 675 671 672 675 675 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 2105.2846000175 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 -0.0583729706 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 2094.1351957712 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 -0.0577494225 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 2100.1131245428 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 -0.0581586466 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 2104.6389918610 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 -0.0585927799 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 2104.2013211271 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 -0.0584475284 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 2106.3762110771 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 -0.0585627658 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 2103.9410809021 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 -0.0583629946 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 2103.1530688193 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 -0.0583080600 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 2102.5504289499 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 -0.0582847625 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 2101.5242260768 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 -0.0582376948 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 2102.2555033513 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 -0.0583041988 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 2103.1291395908 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 -0.0584324223 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 2102.7095535105 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 -0.0584075581 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 2103.0002594566 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 -0.0584290896 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 2103.2623890977 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 -0.0584735990 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 2103.2768399508 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 -0.0584223425 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 2103.2671642773 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 -0.0584398870 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 2103.3502130806 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 -0.0584519292 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 2103.5180350092 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 -0.0584637662 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 2103.3087302911 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 -0.0584529718 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 2103.2521799902 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 -0.0584237487 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 2103.4407983204 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 -0.0584559446 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 2103.3027487249 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 -0.0584482544 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 2103.4403046142 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 -0.0584501614 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 2103.6329671213 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 -0.0584602566 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 2103.5595910597 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 -0.0584546111 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 2103.5729171003 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 -0.0584543270 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 2103.5239963745 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 -0.0584513627 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 2103.5571456767 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 -0.0584522739 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 2103.5482683047 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 -0.0584527038 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 2103.5431030013 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 -0.0584523683 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 2103.5516002243 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 -0.0584523100 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= 1.24D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.82D-07 NBFU= 655 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.74963683542 -1400.01406390693 -0.264427071518 -1400.36146906514 -0.347405158207 -1400.37919600111 -0.017726935974 -1400.38952394485 -0.010327943736 -1400.38991392810 -0.000389983253 -1400.38996431754 -0.000050389437 -1400.38996734030 -0.000003022759 -1400.38996755855 -0.000000218246 -1400.38996759497 -0.000000036421 -1400.38996759692 -0.000000001954 -1400.38996759702 -0.000000000096 -1400.38996759716 -0.000000000145 -1400.38996759693 0.000000000226 -1400.38996760 14 1.395744198698e+03 -7.509849701519e+03 2.598174743943e+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. 1.72182501e+00 -9.47608817e-01 1.17017734e+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 0.012464225 0.006510524 -0.007202559 -0.004382694 0.008007968 0.011909451 0.001412117 0.007036909 0.010485111 -0.017810781 -0.003421104 -0.007431795 0.012447928 -0.006787733 -0.006633215 0.004583207 -0.007982087 -0.008110791 -0.002301480 -0.003152758 -0.001951634 0.003810638 -0.001045327 -0.001183354 -0.001646210 0.002415068 -0.005563147 0.001013373 0.004895168 -0.002226333 -0.001633159 -0.002349451 0.001613979 -0.003228480 0.000018052 0.008398974 0.000824261 -0.001262998 0.004707780 -0.001851148 0.004405889 0.001815629 -0.002953944 -0.002251786 -0.003149013 -0.001072139 -0.000590502 0.002230851 0.010294359 0.007931287 0.012525302 0.000160512 -0.005881337 -0.000292305 -0.002949658 0.003264364 0.002090762 0.002983694 -0.003408639 -0.002029308 -0.000034236 0.005263025 0.000356269 -0.000509018 -0.011075839 -0.014215412 -0.006449968 -0.003273602 0.003512619 0.000672652 0.000780360 0.001274087 -0.000476589 -0.000559740 0.001118647 -0.000553108 0.000099858 0.000163883 0.000708279 -0.000899578 -0.000985122 0.001202165 0.000257304 -0.000315762 -0.000609668 0.000034021 0.001461480 0.001387820 0.000298823 0.000812258 -0.001288492 0.001183851 -0.000984091 0.000611462 0.001676456 -0.000660873 -0.000439665 -0.001241852 -0.000851933 -0.001370435 0.000661120 -0.000439212 -0.001103233 -0.000444409 0.001355507 0.000129419 0.000441249 -0.001589362 -0.002013222 -0.000661744 0.000846317 0.001669723 0.000058971 0.001025279 -0.001934498 0.000411970 0.000789410 0.000893989 -0.001903844 -0.000245831 0.000717091 0.001395273 -0.001321853 -0.000866489 0.001087770 -0.000339659 -0.001109023 -0.001003345 0.000320574 -0.000906313 0.000457164 0.000455773 0.001127134 -0.000185914 -0.000674734 0.000699724 0.001065710 -0.000329356 -0.000320124 -0.000274562 -0.000543286 0.017810781 0.004281453 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39454956767 -1400.39455207360 -0.000002505924 -1400.39455208269 -0.000000009092 -1400.39455209732 -0.000000014627 -1400.39455209887 -0.000000001554 -1400.39455209921 -0.000000000343 -1400.39455209915 0.000000000060 -1400.39455209939 -0.000000000241 -1400.39455209916 0.000000000231 -1400.39455210 9 1.395095208841e+03 -7.485219671349e+03 2.586229021693e+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) PT397725.300S Sun Sep 5 06:08:35 2021 1.67940670e+00 -9.01420635e-01 1.16888560e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3945521 1.689E-9 2.459E-6 -4.1990369,-4.0663421,8.265379,-3.2442257,0.9865301,-2.5452621 C01 [X(C18H24Cl1N3O1)] -1.7618399 0.0890345 1.3737731 -0.000002476 0.000002450 -0.000000266 0.000001719 -0.000001607 -0.000003672 -0.000003170 -0.000001489 -0.000001117 -0.000002077 0.000003650 -0.000003591 0.000001838 -0.000000048 -0.000004369 -0.000003687 -0.000002721 0.000005974 0.000003547 -0.000001102 0.000003845 0.000001705 0.000001875 -0.000001145 -0.000007789 0.000001535 -0.000000839 0.000005759 -0.000003658 -0.000000796 0.000002247 0.000003115 0.000001913 0.000005448 0.000000682 0.000002946 -0.000000043 0.000002683 -0.000001273 0.000003788 -0.000006506 0.000003388 -0.000000944 -0.000000506 -0.000000769 0.000000376 -0.000001869 0.000000726 0.000004757 0.000006338 -0.000000870 -0.000000120 0.000003130 -0.000000344 0.000000570 0.000000688 -0.000001607 -0.000001491 0.000003565 -0.000000374 -0.000002323 -0.000001398 0.000000860 0.000000341 -0.000005268 -0.000003797 -0.000003018 0.000000376 0.000000212 -0.000001818 -0.000000512 -0.000000335 -0.000000616 -0.000001184 0.000000246 -0.000000123 -0.000000376 0.000000760 -0.000001371 -0.000000101 0.000002317 -0.000000958 0.000004128 0.000003117 -0.000003299 -0.000002173 0.000003134 0.000000657 -0.000002424 -0.000002238 0.000000700 -0.000000706 -0.000005026 0.000001441 -0.000003303 0.000001493 0.000000554 -0.000000497 -0.000004130 0.000001494 -0.000000529 0.000000922 -0.000000135 -0.000003204 0.000005013 0.000000522 0.000000736 0.000002332 0.000001764 -0.000002097 0.000002122 -0.000001123 0.000003269 0.000000161 -0.000000028 -0.000000678 0.000001398 -0.000000767 0.000000798 -0.000000157 -0.000000832 0.000000345 0.000002714 0.000000623 -0.000000833 -0.000003848 -0.000000097 0.000000454 -0.000001302 -0.000000037 -0.000000091 0.000000454 -0.000000568 0.000002322 -0.000002466 -0.000001332 0.000001183 0.000000643 0.000000387 0.000001559 -0.000002359 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-CIBELES2-310 PAULAPLA Optimization ipconazole_RSR CONF183 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 CONF183 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/CONF183/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 1.7713 1.4439 0.965 1.3619 1.4581 1.3435 1.3219 1.3278 1.3622 1.549 1.5416 1.5434 1.5474 1.5478 1.0949 1.5437 1.5359 1.0943 1.5516 1.0907 1.0917 1.0915 1.0934 1.5378 1.5372 1.0966 1.0902 1.0896 1.511 1.0943 1.0921 1.0938 1.0942 1.0917 1.0944 1.0938 1.0952 1.4011 1.3981 1.078 1.3928 1.085 1.3954 1.0845 1.3917 1.0829 1.3894 1.0828 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 108.6889 122.6856 109.4 127.7708 102.705 102.5652 112.4083 107.1785 105.7492 101.7566 115.3913 114.2552 103.6701 118.3059 103.9596 116.7345 107.2051 105.8491 103.9557 115.6831 106.1213 114.7748 107.9512 107.8161 105.8948 110.7308 110.9778 109.8734 112.3954 107.0183 105.8747 111.0315 109.7634 112.681 110.5646 106.952 115.7125 109.7159 107.2208 109.0925 107.4983 107.2486 115.0241 107.8222 107.0933 110.0609 108.6807 107.9107 111.5671 109.4897 109.4593 109.0483 109.7664 107.4159 111.2376 109.6218 113.4442 107.352 107.4085 107.5265 110.9456 111.4232 110.7047 108.0257 107.6807 107.9135 120.3649 121.3495 118.2533 110.5128 122.6779 126.8046 121.3716 119.6104 119.0178 121.3658 119.611 119.0231 118.7462 120.7158 120.5379 118.7535 120.6631 120.5834 114.8154 121.7485 123.4348 119.2097 119.2809 121.5094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 64.4522 175.4394 -62.2887 176.2964 0.3426 -85.3198 37.8905 153.7921 89.8503 -146.9394 -31.0378 -0.4297 -179.6839 -176.121 4.6248 -0.155 179.4412 0.3099 179.5259 -0.0907 -179.6793 72.9514 -58.1081 -175.0775 -41.3876 -172.4471 70.5835 -165.669 63.2716 -53.6978 -76.5531 50.2195 169.718 41.6041 168.3767 -72.1248 166.6454 -66.5819 52.9165 -171.4595 66.5312 -51.4429 63.631 -58.3783 -176.3524 -53.8366 -175.8458 66.1801 25.5415 -93.517 147.7799 157.5256 38.4671 -80.236 -84.0441 156.8974 38.1943 80.0997 -155.9678 -39.8102 -44.7788 79.1537 -164.6887 -163.9412 -40.0087 76.1489 -25.9857 -148.5907 93.3697 -153.3252 84.0698 -33.9698 86.4266 -36.1783 -154.2179 175.0932 54.2856 -63.2163 -63.7964 175.396 57.8941 56.5264 -64.2812 178.2169 0.1701 121.7193 -118.6565 119.7929 -118.6579 0.9663 -121.1585 0.3907 120.0149 68.2701 -173.1588 -52.9546 -55.9867 62.5844 -177.2114 -171.9713 -53.4001 66.8041 178.44 58.0345 -62.0661 -53.8443 -174.2498 65.6496 62.3 -58.1056 -178.2062 -74.0032 103.8934 47.0618 -135.0415 164.4842 -17.6192 178.0826 -1.7375 0.1218 -179.6983 -178.0204 1.9097 -0.0806 179.8494 -0.1316 179.7905 179.6894 -0.3885 0.0509 -179.9412 -179.8795 0.1284 -179.986 0.1004 0.0917 -179.8219 -179.9742 -0.0607 0.0179 179.9314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00169 0.00203 0.00316 0.00322 0.00353 0.00570 0.00720 0.00770 0.00859 0.00963 0.01568 0.01727 0.01751 0.01831 0.02037 0.02097 0.02242 0.02474 0.02539 0.02647 0.02861 0.02887 0.03536 0.03668 0.03787 0.03901 0.03918 0.04089 0.04133 0.04205 0.04232 0.04314 0.04436 0.04444 0.04560 0.04582 0.04645 0.04778 0.04848 0.05217 0.05242 0.05349 0.05458 0.05806 0.06211 0.06298 0.06491 0.07274 0.07392 0.07886 0.08516 0.08932 0.09382 0.11090 0.11175 0.11456 0.11706 0.11778 0.11861 0.12030 0.12098 0.12515 0.12631 0.12922 0.13559 0.14080 0.14477 0.14785 0.14968 0.15036 0.16358 0.17265 0.17943 0.18454 0.18778 0.18998 0.19187 0.19293 0.19906 0.20314 0.21176 0.21530 0.22541 0.22667 0.23435 0.24619 0.24752 0.25386 0.26264 0.27064 0.27424 0.27695 0.28806 0.29080 0.29318 0.30537 0.31064 0.31837 0.32584 0.32682 0.32705 0.32813 0.32865 0.32986 0.33036 0.33109 0.33243 0.33385 0.33626 0.33771 0.33949 0.33983 0.34096 0.34189 0.34752 0.35349 0.35460 0.35665 0.35996 0.36134 0.36539 0.37147 0.37426 0.39923 0.40553 0.41206 0.41831 0.43637 0.46063 0.46272 0.48956 0.50096 0.52012 0.54904 Angle between quadratic step and forces= 79.50 degrees. 1 2 0.00072334 0.00000053 0.00000036 0.00000006 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 3.34728 2.72852 1.82363 2.57360 2.75544 2.53883 2.49799 2.50922 2.57426 2.92713 2.91318 2.91658 2.92416 2.92486 2.06903 2.91716 2.90252 2.06800 2.93216 2.06108 2.06297 2.06263 2.06623 2.90608 2.90490 2.07221 2.06021 2.05904 2.85538 2.06788 2.06370 2.06702 2.06782 2.06310 2.06817 2.06701 2.06969 2.64760 2.64198 2.03712 2.63204 2.05026 2.63692 2.04943 2.62987 2.04631 2.62565 2.04627 2.03885 1.89698 2.14127 1.90939 2.23002 1.79254 1.79010 1.96189 1.87062 1.84567 1.77599 2.01396 1.99413 1.80938 2.06483 1.81444 2.03740 1.87108 1.84742 1.81437 2.01905 1.85217 2.00320 1.88410 1.88175 1.84821 1.93262 1.93693 1.91765 1.96167 1.86782 1.84786 1.93787 1.91573 1.96665 1.92972 1.86666 2.01956 1.91490 1.87136 1.90402 1.87620 1.87184 2.00755 1.88185 1.86913 1.92092 1.89684 1.88340 1.94721 1.91096 1.91042 1.90325 1.91579 1.87476 1.94146 1.91326 1.97998 1.87365 1.87463 1.87669 1.93637 1.94470 1.93216 1.88540 1.87938 1.88345 2.10076 2.11795 2.06391 1.92881 2.14113 2.21316 2.11833 2.08760 2.07725 2.11823 2.08761 2.07735 2.07251 2.10689 2.10378 2.07264 2.10597 2.10458 2.00391 2.12491 2.15434 2.08060 2.08184 2.12074 1.12490 3.06200 -1.08714 3.07695 0.00598 -1.48911 0.66131 2.68418 1.56818 -2.56458 -0.54171 -0.00750 -3.13608 -3.07389 0.08072 -0.00271 3.13184 0.00541 3.13332 -0.00158 -3.13600 1.27324 -1.01418 -3.05568 -0.72235 -3.00977 1.23191 -2.89147 1.10430 -0.93720 -1.33610 0.87650 2.96214 0.72613 2.93873 -1.25882 2.90851 -1.16207 0.92357 -2.99253 1.16119 -0.89785 1.11057 -1.01889 -3.07793 -0.93963 -3.06909 1.15506 0.44578 -1.63218 2.57925 2.74934 0.67138 -1.40038 -1.46685 2.73838 0.66662 1.39800 -2.72215 -0.69482 -0.78154 1.38149 -2.87436 -2.86131 -0.69828 1.32905 -0.45354 -2.59340 1.62961 -2.67603 1.46730 -0.59288 1.50843 -0.63143 -2.69161 3.05595 0.94746 -1.10333 -1.11346 3.06124 1.01044 0.98657 -1.12192 3.11047 0.00297 2.12440 -2.07095 2.09078 -2.07097 0.01686 -2.11462 0.00682 2.09465 1.19154 -3.02219 -0.92423 -0.97715 1.09230 -3.09292 -3.00146 -0.93201 1.16595 3.11437 1.01289 -1.08326 -0.93976 -3.04123 1.14580 1.08734 -1.01413 -3.11028 -1.29160 1.81328 0.82138 -2.35692 2.87079 -0.30751 3.10813 -0.03032 0.00213 -3.13633 -3.10704 0.03333 -0.00141 3.13896 -0.00230 3.13794 3.13617 -0.00678 0.00089 -3.14057 -3.13949 0.00224 -3.14135 0.00175 0.00160 -3.13848 -3.14114 -0.00106 0.00031 3.14040 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.798673 0.000000 8.698111 3.717710 0.000000 9.532103 4.594447 1.361892 0.000000 8.268948 5.733637 2.195063 2.261540 0.000000 8.289074 1.443868 2.532194 3.333201 4.450660 0.000000 8.890075 2.487808 3.168360 3.360844 4.877125 1.548969 0.000000 6.760051 2.403342 3.054980 3.967289 4.362402 1.541587 2.397682 0.000000 8.202968 2.990360 4.403793 4.691566 5.844484 2.434472 1.547398 2.470007 0.000000 6.763443 2.943346 4.351117 4.988611 5.575328 2.430503 2.473284 1.543697 1.551634 0.000000 10.433401 3.121586 3.933210 3.800978 5.769583 2.658669 1.547767 3.867397 2.635308 3.882221 0.000000 8.907745 2.382545 1.458115 2.474999 3.610468 1.543387 2.613727 2.591014 3.860740 3.849476 3.280716 0.000000 6.073345 2.883017 3.764294 4.947323 4.863723 2.605377 3.833104 1.535946 3.835787 2.594091 5.192542 3.228114 0.000000 11.099160 3.246625 5.218546 5.262150 7.184141 3.439349 2.612631 4.619368 3.096062 4.355579 1.537832 4.264498 5.765142 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6.139768 6.874118 4.668617 6.135096 4.602098 8.364681 6.956276 3.824773 8.813802 9.229054 2.435695 6.646609 2.787924 1.395398 2.426610 0.000000 9.246524 5.664494 2.096182 1.321877 1.362240 4.330749 4.393481 4.589738 5.530411 5.633013 5.002543 3.504441 5.432087 6.496099 5.142747 6.064134 2.099004 5.616571 7.394344 6.627710 8.204140 0.000000 1.771304 7.046937 7.082100 7.997741 6.912286 6.562878 7.261425 5.047377 6.664712 5.177007 8.800279 7.187380 4.302108 9.456163 9.544501 2.791580 6.378580 2.396052 2.396449 1.391665 1.389435 7.851133 0.000000 8.729310 3.364991 2.732320 2.634878 4.092661 2.101505 1.094882 2.620232 2.143707 2.875677 2.126022 2.728361 4.108038 3.486266 2.542352 4.999491 3.645887 5.285724 5.959548 6.415225 6.987592 3.508388 7.167570 0.000000 6.540222 3.320175 2.623436 3.397139 3.477911 2.123900 2.663913 1.094340 2.903870 2.149862 4.155876 2.729307 2.141322 5.183135 4.921416 2.707688 2.697025 2.886557 3.852332 4.091331 4.829531 3.769851 4.906061 2.411852 0.000000 8.826324 3.014023 5.209837 5.530074 6.825252 2.963457 2.186056 3.204324 1.090677 2.178930 2.767463 4.431517 4.366739 2.637425 3.529454 5.199106 6.060510 6.095299 5.502790 7.094951 6.588969 6.478320 7.294008 3.031925 3.849666 0.000000 8.331000 4.061899 4.921622 4.968515 6.078538 3.348122 2.189916 3.238139 1.091678 2.211347 3.067976 4.638986 4.649033 3.633601 3.206941 5.187604 5.613506 5.722450 5.639367 6.583873 6.511899 5.666938 6.925077 2.360972 3.377037 1.754509 0.000000 6.022394 4.009060 4.854805 5.401802 5.683376 3.346798 3.247666 2.187179 2.214733 1.091497 4.684067 4.628564 3.056261 5.258091 5.271715 3.055186 5.048611 3.642537 3.351878 4.372856 4.131988 5.827550 4.567600 3.356421 2.361072 2.923715 2.388451 0.000000 6.780136 2.933450 5.134214 5.896220 6.474995 2.949614 3.208009 2.172554 2.189742 1.093400 4.438536 4.405576 2.676194 4.568858 5.414978 3.167240 5.545578 4.277765 3.231153 5.189229 4.359089 6.601870 5.202770 3.825654 3.022834 2.306539 2.937805 1.755800 0.000000 10.860713 3.194138 3.500871 3.337698 5.443729 2.749235 2.145456 4.166676 3.520860 4.543663 1.096564 2.830516 5.350647 2.140436 2.136612 6.646541 4.825307 7.181058 7.573577 8.466508 8.806975 4.631421 9.185090 2.528500 4.398553 3.719097 4.036836 5.386953 5.100686 0.000000 9.988011 2.679373 2.070686 2.626848 4.225106 2.173696 2.858070 3.521508 4.278902 4.586210 2.967233 1.090215 4.222280 3.876028 4.129338 5.604641 3.299873 6.038750 6.725008 7.409778 7.986475 3.837592 8.263365 3.064009 3.710976 4.696959 5.035365 5.439210 5.098164 2.208679 0.000000 8.712515 2.535040 2.060891 3.295445 3.922941 2.155578 3.527402 2.871939 4.581148 4.272846 4.237314 1.089594 2.950081 5.021620 5.487690 4.305193 2.661529 4.746552 5.473409 6.133685 6.719585 4.128553 6.978044 3.727884 3.131026 5.077262 5.447701 5.050782 4.647645 3.767540 1.762504 0.000000 6.523982 3.138763 3.319491 4.628249 4.365181 2.814535 4.224712 2.162890 4.575290 3.521795 5.468030 2.871217 1.094276 6.147866 6.657617 2.135376 3.128591 2.732287 3.313588 4.082077 4.497829 5.055850 4.781947 4.398137 2.493174 5.144622 5.399847 4.006805 3.703195 5.407443 3.873675 2.309216 0.000000 6.536212 2.591132 4.505545 5.694942 5.847397 2.880111 4.128561 2.160857 3.998949 2.824192 5.336884 3.657821 1.092063 5.618905 6.623540 2.142853 4.642902 3.407695 2.634914 4.570557 4.023703 6.329959 4.793185 4.649586 3.046898 4.260460 4.929871 3.459407 2.489160 5.524920 4.499782 3.286107 1.762213 0.000000 9.757627 0.965024 3.954419 4.672869 6.098814 1.977113 2.692488 3.250547 3.436399 3.733549 2.811787 2.548906 3.806639 2.743126 4.348893 5.266333 4.992832 6.202931 5.966225 7.530309 7.336704 5.863552 8.004349 3.609191 4.059535 3.318218 4.455937 4.810077 3.754333 2.703310 2.428769 2.791933 3.930487 3.508589 0.000000 10.997754 3.802527 5.917167 5.939127 7.759843 3.972032 2.953016 4.878001 2.894888 4.258536 2.186324 5.038033 6.068324 1.093820 2.725991 7.150236 7.063606 8.014115 7.573704 9.121281 8.734441 7.091978 9.428203 3.801344 5.451772 2.204548 3.239122 5.049410 4.400470 3.060953 4.803991 5.801205 6.614852 5.892833 3.496423 0.000000 12.175498 4.108857 5.833237 5.733048 7.805608 4.337744 3.535682 5.624689 4.150541 5.440655 2.166209 4.914171 6.747728 1.094241 2.755484 8.027391 7.124840 8.829497 8.640143 10.058850 9.893165 6.998407 10.524166 4.280066 6.138562 3.695302 4.587846 6.331860 5.656736 2.421971 4.314162 5.668218 7.041146 6.591360 3.432030 1.762878 0.000000 10.852989 2.574401 5.241116 5.546750 7.323637 3.206431 2.872990 4.396283 3.285461 4.236589 2.211960 4.060016 5.306730 1.091744 3.485056 6.611962 6.417525 7.569661 7.128316 8.806927 8.428640 6.800172 9.169676 3.893311 5.138979 2.717370 4.067658 5.248650 4.239238 2.563309 3.718348 4.614580 5.669431 4.990200 1.984849 1.761505 1.763175 0.000000 12.157258 5.285519 5.453787 4.806665 6.941649 4.777521 3.485748 5.876712 4.272602 5.722240 2.182568 5.151694 7.290092 2.704799 1.094427 8.377569 6.677733 8.834623 9.170062 9.966914 10.269805 5.856588 10.616791 3.581683 5.955000 4.326373 4.203141 6.324185 6.342581 2.494994 4.642114 6.171874 7.548201 7.496856 4.857428 2.978347 2.502237 3.744076 0.000000 10.894044 5.019034 4.235763 3.425304 5.394494 4.069081 2.763142 4.922359 3.699930 4.943353 2.188088 4.334468 6.396146 3.470687 1.093814 7.330812 5.308875 7.562619 8.250372 8.636466 9.251815 4.298641 9.408511 2.332723 4.717226 4.197005 3.504643 5.372970 5.793966 2.474432 4.093146 5.422399 6.608837 6.838609 4.851047 3.766204 3.732705 4.354811 1.770613 0.000000 10.826889 4.968111 5.351227 4.857984 6.673352 4.317904 2.785631 5.022217 3.016679 4.518077 2.180143 5.111081 6.519673 2.797543 1.095234 7.388776 6.404461 7.842437 8.046179 8.844887 9.028958 5.760689 9.378484 2.836153 5.071553 3.173355 2.636019 4.937885 5.187458 3.058055 4.963645 6.135417 6.988147 6.771298 4.842603 2.571837 3.189626 3.791879 1.767881 1.770006 0.000000 7.269977 4.574489 2.128603 3.234025 2.154124 3.618482 4.667005 3.313382 5.473125 4.791692 5.771590 2.830472 3.195654 6.906066 6.616464 3.736317 1.078000 3.348785 5.128397 4.541839 5.990256 3.156095 5.728330 4.301902 2.787053 6.316423 6.027956 5.062641 5.422135 5.469616 3.743261 2.578097 2.427869 4.115543 5.104657 7.505568 7.651883 6.725853 7.475679 6.186633 7.121133 0.000000 4.875753 5.249268 3.954749 4.899576 3.628141 4.360709 5.235152 3.172712 5.366065 4.192938 6.684790 4.411316 2.725101 7.689520 7.444465 2.154576 3.048020 1.084951 3.388815 2.140815 3.872841 4.673325 3.376971 4.903419 2.592346 6.242776 5.762924 4.000022 4.719356 6.762410 5.487917 4.242837 2.598252 3.754428 6.066548 7.988360 8.632170 7.500400 8.464292 7.097644 7.612758 2.417590 0.000000 4.876898 4.698425 6.448820 7.530592 7.330497 4.864514 5.710337 3.656494 4.972118 3.503736 7.051491 5.860396 2.742410 7.231226 8.127924 2.151543 6.328354 3.388892 1.084511 3.872744 2.142829 7.947777 3.376570 6.132149 4.284578 5.170122 5.617565 3.519667 2.873160 7.490387 6.766163 5.592781 3.609823 2.400572 5.628576 7.182878 8.285443 6.686112 9.081644 8.356944 7.986147 5.726345 4.290399 0.000000 2.872541 7.427695 6.331804 7.100502 5.546268 6.608753 7.281463 5.212186 7.044541 5.737206 8.799633 6.853290 4.683403 9.755968 9.396027 3.417896 5.337816 2.157139 3.871113 1.082858 3.406041 6.633563 2.154235 6.898739 4.658637 7.897145 7.215994 5.138443 6.127664 9.028051 7.931832 6.695750 4.804701 5.524170 8.315294 9.873540 10.758699 9.602122 10.466046 9.021604 9.366721 4.759396 2.472277 4.955585 0.000000 2.872821 7.048939 8.129681 9.120076 8.450439 6.951999 7.629657 5.520120 6.746626 5.251826 9.080706 7.866976 4.694501 9.397244 9.945425 3.416708 7.701647 3.870763 2.158903 3.406683 1.082842 9.241222 2.152689 7.820126 5.775159 7.076134 7.097352 4.770495 4.846643 9.585909 8.866653 7.626053 5.421792 4.709727 8.001293 9.231121 10.481074 8.978762 10.970511 10.042421 9.670771 7.047324 4.955671 2.473858 4.298482 0.000000 9.904878 6.603718 3.136353 2.100550 2.153919 5.251917 5.085905 5.518741 6.186258 6.422520 5.541413 4.493727 6.442409 7.069790 5.395748 6.999019 3.141128 6.468597 8.302016 7.370644 9.038623 1.078913 8.607829 4.113573 4.655049 7.140898 6.165299 6.533848 7.439027 5.193727 4.703995 5.173153 6.112530 7.351122 6.750567 7.622494 7.488133 7.499663 6.022736 4.419990 5.987823 4.169812 5.525548 8.883517 7.274396 10.068576 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3887368 0.1238688 0.1057955 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= 1.24D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.82D-07 NBFU= 655 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= 676 675 675 675 676 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39455209917 -1400.39455210 1 1.395095208999e+03 -7.485219672262e+03 2.586229022448e+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. 14560 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= 800000000 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= 5.04D-14 1.00D-09 XBig12= 2.42D+02 6.87D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.04D-14 1.00D-09 XBig12= 4.07D+01 1.12D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 3.08D-01 4.47D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.47D-03 2.70D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.54D-06 1.88D-04. 116 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 6.62D-09 8.26D-06. 35 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 9.55D-12 2.46D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.00D-14 8.00D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 859 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.225 -6.647 350.339 19.279 -29.609 297.459 391.714 -6.862 363.095 23.400 -34.998 307.180 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT156290.800S Sun Sep 5 07:57:27 2021 1.67940684e+00 -9.01420643e-01 1.16888557e+00 3.88224562e+02 -6.64695331e+00 3.50338545e+02 1.92790062e+01 -2.96090973e+01 2.97458581e+02 -7.2473 -2.5850 -0.0019 -0.0005 0.0007 6.2549 23.9394 31.9248 34.8344 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7916 31.8102 34.7709 46.6486 59.5916 69.5412 89.0693 90.8824 106.2178 123.0108 158.9614 186.9565 207.5752 224.6968 234.1099 257.8588 264.9766 285.1970 299.4879 317.4450 320.2952 373.8492 379.7097 402.6376 408.1213 413.3952 419.2046 445.5927 469.6866 529.4554 556.4109 570.4097 619.8620 643.8870 645.0676 669.0616 680.0062 689.4111 720.3205 746.1181 773.8241 800.8144 826.2799 832.8220 838.2239 862.9322 873.6652 888.2241 894.4170 904.3932 914.0180 935.0320 964.7182 965.8733 970.4410 984.5785 988.0958 992.4520 1011.5239 1025.1352 1027.1177 1033.5700 1054.9647 1088.5371 1091.2785 1106.2193 1112.2900 1126.7904 1136.9536 1143.2204 1166.4033 1187.6917 1202.6805 1205.0840 1215.4971 1226.7617 1234.8238 1238.5053 1259.1975 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379.0941672|12.9232581|350.9752146|-38.583154|18.8147847|305.9523064 -0.000002477 0.000002449 -0.000000266 0.000001719 -0.000001611 -0.000003674 -0.000003174 -0.000001496 -0.000001118 -0.000002079 0.000003640 -0.000003605 0.000001841 -0.000000046 -0.000004365 -0.000003687 -0.000002714 0.000005975 0.000003545 -0.000001106 0.000003849 0.000001707 0.000001875 -0.000001142 -0.000007786 0.000001536 -0.000000840 0.000005758 -0.000003656 -0.000000795 0.000002246 0.000003115 0.000001914 0.000005446 0.000000693 0.000002950 -0.000000042 0.000002683 -0.000001274 0.000003790 -0.000006506 0.000003387 -0.000000946 -0.000000506 -0.000000770 0.000000379 -0.000001872 0.000000722 0.000004774 0.000006338 -0.000000871 -0.000000123 0.000003133 -0.000000341 0.000000569 0.000000684 -0.000001606 -0.000001495 0.000003554 -0.000000372 -0.000002328 -0.000001393 0.000000863 0.000000327 -0.000005262 -0.000003791 -0.000003009 0.000000382 0.000000208 -0.000001817 -0.000000514 -0.000000337 -0.000000615 -0.000001185 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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/CONF183/ #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 CONF183 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 2103.5516002243 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 -0.0584523100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.798673 0.000000 8.698111 3.717710 0.000000 9.532103 4.594447 1.361892 0.000000 8.268948 5.733637 2.195063 2.261540 0.000000 8.289074 1.443868 2.532194 3.333201 4.450660 0.000000 8.890075 2.487808 3.168360 3.360844 4.877125 1.548969 0.000000 6.760051 2.403342 3.054980 3.967289 4.362402 1.541587 2.397682 0.000000 8.202968 2.990360 4.403793 4.691566 5.844484 2.434472 1.547398 2.470007 0.000000 6.763443 2.943346 4.351117 4.988611 5.575328 2.430503 2.473284 1.543697 1.551634 0.000000 10.433401 3.121586 3.933210 3.800978 5.769583 2.658669 1.547767 3.867397 2.635308 3.882221 0.000000 8.907745 2.382545 1.458115 2.474999 3.610468 1.543387 2.613727 2.591014 3.860740 3.849476 3.280716 0.000000 6.073345 2.883017 3.764294 4.947323 4.863723 2.605377 3.833104 1.535946 3.835787 2.594091 5.192542 3.228114 0.000000 11.099160 3.246625 5.218546 5.262150 7.184141 3.439349 2.612631 4.619368 3.096062 4.355579 1.537832 4.264498 5.765142 0.000000 11.071643 4.605065 4.685337 4.122363 6.135702 3.924723 2.522676 4.888961 3.298863 4.715675 1.537208 4.439509 6.348371 2.504879 0.000000 4.562883 4.319409 4.764514 5.857507 5.296235 3.925520 4.901090 2.519620 4.596663 3.114143 6.379110 4.555880 1.511003 6.996406 7.364446 0.000000 7.901501 4.580169 1.343491 2.207991 1.327821 3.418101 4.183723 3.375370 5.163569 4.765122 5.166676 2.516111 3.721541 6.443638 5.846343 4.375184 0.000000 4.027225 5.303462 4.738077 5.721146 4.659526 4.602293 5.468688 3.209322 5.312215 3.942209 6.978227 4.948986 2.527129 7.825432 7.790718 1.401052 4.002630 0.000000 4.028776 5.004788 6.080254 7.143646 6.665091 4.875721 5.727426 3.484472 5.091510 3.543982 7.176127 5.728666 2.536893 7.575452 8.162825 1.398075 5.765261 2.402502 0.000000 2.734992 6.610271 6.013464 6.893805 5.615001 5.920891 6.656348 4.463318 6.320123 4.917287 8.192161 6.320956 3.816381 9.030016 8.896886 2.436109 5.173879 1.392814 2.788262 0.000000 2.734129 6.372780 7.130952 8.125979 7.381337 6.139768 6.874118 4.668617 6.135096 4.602098 8.364681 6.956276 3.824773 8.813802 9.229054 2.435695 6.646609 2.787924 1.395398 2.426610 0.000000 9.246524 5.664494 2.096182 1.321877 1.362240 4.330749 4.393481 4.589738 5.530411 5.633013 5.002543 3.504441 5.432087 6.496099 5.142747 6.064134 2.099004 5.616571 7.394344 6.627710 8.204140 0.000000 1.771304 7.046937 7.082100 7.997741 6.912286 6.562878 7.261425 5.047377 6.664712 5.177007 8.800279 7.187380 4.302108 9.456163 9.544501 2.791580 6.378580 2.396052 2.396449 1.391665 1.389435 7.851133 0.000000 8.729310 3.364991 2.732320 2.634878 4.092661 2.101505 1.094882 2.620232 2.143707 2.875677 2.126022 2.728361 4.108038 3.486266 2.542352 4.999491 3.645887 5.285724 5.959548 6.415225 6.987592 3.508388 7.167570 0.000000 6.540222 3.320175 2.623436 3.397139 3.477911 2.123900 2.663913 1.094340 2.903870 2.149862 4.155876 2.729307 2.141322 5.183135 4.921416 2.707688 2.697025 2.886557 3.852332 4.091331 4.829531 3.769851 4.906061 2.411852 0.000000 8.826324 3.014023 5.209837 5.530074 6.825252 2.963457 2.186056 3.204324 1.090677 2.178930 2.767463 4.431517 4.366739 2.637425 3.529454 5.199106 6.060510 6.095299 5.502790 7.094951 6.588969 6.478320 7.294008 3.031925 3.849666 0.000000 8.331000 4.061899 4.921622 4.968515 6.078538 3.348122 2.189916 3.238139 1.091678 2.211347 3.067976 4.638986 4.649033 3.633601 3.206941 5.187604 5.613506 5.722450 5.639367 6.583873 6.511899 5.666938 6.925077 2.360972 3.377037 1.754509 0.000000 6.022394 4.009060 4.854805 5.401802 5.683376 3.346798 3.247666 2.187179 2.214733 1.091497 4.684067 4.628564 3.056261 5.258091 5.271715 3.055186 5.048611 3.642537 3.351878 4.372856 4.131988 5.827550 4.567600 3.356421 2.361072 2.923715 2.388451 0.000000 6.780136 2.933450 5.134214 5.896220 6.474995 2.949614 3.208009 2.172554 2.189742 1.093400 4.438536 4.405576 2.676194 4.568858 5.414978 3.167240 5.545578 4.277765 3.231153 5.189229 4.359089 6.601870 5.202770 3.825654 3.022834 2.306539 2.937805 1.755800 0.000000 10.860713 3.194138 3.500871 3.337698 5.443729 2.749235 2.145456 4.166676 3.520860 4.543663 1.096564 2.830516 5.350647 2.140436 2.136612 6.646541 4.825307 7.181058 7.573577 8.466508 8.806975 4.631421 9.185090 2.528500 4.398553 3.719097 4.036836 5.386953 5.100686 0.000000 9.988011 2.679373 2.070686 2.626848 4.225106 2.173696 2.858070 3.521508 4.278902 4.586210 2.967233 1.090215 4.222280 3.876028 4.129338 5.604641 3.299873 6.038750 6.725008 7.409778 7.986475 3.837592 8.263365 3.064009 3.710976 4.696959 5.035365 5.439210 5.098164 2.208679 0.000000 8.712515 2.535040 2.060891 3.295445 3.922941 2.155578 3.527402 2.871939 4.581148 4.272846 4.237314 1.089594 2.950081 5.021620 5.487690 4.305193 2.661529 4.746552 5.473409 6.133685 6.719585 4.128553 6.978044 3.727884 3.131026 5.077262 5.447701 5.050782 4.647645 3.767540 1.762504 0.000000 6.523982 3.138763 3.319491 4.628249 4.365181 2.814535 4.224712 2.162890 4.575290 3.521795 5.468030 2.871217 1.094276 6.147866 6.657617 2.135376 3.128591 2.732287 3.313588 4.082077 4.497829 5.055850 4.781947 4.398137 2.493174 5.144622 5.399847 4.006805 3.703195 5.407443 3.873675 2.309216 0.000000 6.536212 2.591132 4.505545 5.694942 5.847397 2.880111 4.128561 2.160857 3.998949 2.824192 5.336884 3.657821 1.092063 5.618905 6.623540 2.142853 4.642902 3.407695 2.634914 4.570557 4.023703 6.329959 4.793185 4.649586 3.046898 4.260460 4.929871 3.459407 2.489160 5.524920 4.499782 3.286107 1.762213 0.000000 9.757627 0.965024 3.954419 4.672869 6.098814 1.977113 2.692488 3.250547 3.436399 3.733549 2.811787 2.548906 3.806639 2.743126 4.348893 5.266333 4.992832 6.202931 5.966225 7.530309 7.336704 5.863552 8.004349 3.609191 4.059535 3.318218 4.455937 4.810077 3.754333 2.703310 2.428769 2.791933 3.930487 3.508589 0.000000 10.997754 3.802527 5.917167 5.939127 7.759843 3.972032 2.953016 4.878001 2.894888 4.258536 2.186324 5.038033 6.068324 1.093820 2.725991 7.150236 7.063606 8.014115 7.573704 9.121281 8.734441 7.091978 9.428203 3.801344 5.451772 2.204548 3.239122 5.049410 4.400470 3.060953 4.803991 5.801205 6.614852 5.892833 3.496423 0.000000 12.175498 4.108857 5.833237 5.733048 7.805608 4.337744 3.535682 5.624689 4.150541 5.440655 2.166209 4.914171 6.747728 1.094241 2.755484 8.027391 7.124840 8.829497 8.640143 10.058850 9.893165 6.998407 10.524166 4.280066 6.138562 3.695302 4.587846 6.331860 5.656736 2.421971 4.314162 5.668218 7.041146 6.591360 3.432030 1.762878 0.000000 10.852989 2.574401 5.241116 5.546750 7.323637 3.206431 2.872990 4.396283 3.285461 4.236589 2.211960 4.060016 5.306730 1.091744 3.485056 6.611962 6.417525 7.569661 7.128316 8.806927 8.428640 6.800172 9.169676 3.893311 5.138979 2.717370 4.067658 5.248650 4.239238 2.563309 3.718348 4.614580 5.669431 4.990200 1.984849 1.761505 1.763175 0.000000 12.157258 5.285519 5.453787 4.806665 6.941649 4.777521 3.485748 5.876712 4.272602 5.722240 2.182568 5.151694 7.290092 2.704799 1.094427 8.377569 6.677733 8.834623 9.170062 9.966914 10.269805 5.856588 10.616791 3.581683 5.955000 4.326373 4.203141 6.324185 6.342581 2.494994 4.642114 6.171874 7.548201 7.496856 4.857428 2.978347 2.502237 3.744076 0.000000 10.894044 5.019034 4.235763 3.425304 5.394494 4.069081 2.763142 4.922359 3.699930 4.943353 2.188088 4.334468 6.396146 3.470687 1.093814 7.330812 5.308875 7.562619 8.250372 8.636466 9.251815 4.298641 9.408511 2.332723 4.717226 4.197005 3.504643 5.372970 5.793966 2.474432 4.093146 5.422399 6.608837 6.838609 4.851047 3.766204 3.732705 4.354811 1.770613 0.000000 10.826889 4.968111 5.351227 4.857984 6.673352 4.317904 2.785631 5.022217 3.016679 4.518077 2.180143 5.111081 6.519673 2.797543 1.095234 7.388776 6.404461 7.842437 8.046179 8.844887 9.028958 5.760689 9.378484 2.836153 5.071553 3.173355 2.636019 4.937885 5.187458 3.058055 4.963645 6.135417 6.988147 6.771298 4.842603 2.571837 3.189626 3.791879 1.767881 1.770006 0.000000 7.269977 4.574489 2.128603 3.234025 2.154124 3.618482 4.667005 3.313382 5.473125 4.791692 5.771590 2.830472 3.195654 6.906066 6.616464 3.736317 1.078000 3.348785 5.128397 4.541839 5.990256 3.156095 5.728330 4.301902 2.787053 6.316423 6.027956 5.062641 5.422135 5.469616 3.743261 2.578097 2.427869 4.115543 5.104657 7.505568 7.651883 6.725853 7.475679 6.186633 7.121133 0.000000 4.875753 5.249268 3.954749 4.899576 3.628141 4.360709 5.235152 3.172712 5.366065 4.192938 6.684790 4.411316 2.725101 7.689520 7.444465 2.154576 3.048020 1.084951 3.388815 2.140815 3.872841 4.673325 3.376971 4.903419 2.592346 6.242776 5.762924 4.000022 4.719356 6.762410 5.487917 4.242837 2.598252 3.754428 6.066548 7.988360 8.632170 7.500400 8.464292 7.097644 7.612758 2.417590 0.000000 4.876898 4.698425 6.448820 7.530592 7.330497 4.864514 5.710337 3.656494 4.972118 3.503736 7.051491 5.860396 2.742410 7.231226 8.127924 2.151543 6.328354 3.388892 1.084511 3.872744 2.142829 7.947777 3.376570 6.132149 4.284578 5.170122 5.617565 3.519667 2.873160 7.490387 6.766163 5.592781 3.609823 2.400572 5.628576 7.182878 8.285443 6.686112 9.081644 8.356944 7.986147 5.726345 4.290399 0.000000 2.872541 7.427695 6.331804 7.100502 5.546268 6.608753 7.281463 5.212186 7.044541 5.737206 8.799633 6.853290 4.683403 9.755968 9.396027 3.417896 5.337816 2.157139 3.871113 1.082858 3.406041 6.633563 2.154235 6.898739 4.658637 7.897145 7.215994 5.138443 6.127664 9.028051 7.931832 6.695750 4.804701 5.524170 8.315294 9.873540 10.758699 9.602122 10.466046 9.021604 9.366721 4.759396 2.472277 4.955585 0.000000 2.872821 7.048939 8.129681 9.120076 8.450439 6.951999 7.629657 5.520120 6.746626 5.251826 9.080706 7.866976 4.694501 9.397244 9.945425 3.416708 7.701647 3.870763 2.158903 3.406683 1.082842 9.241222 2.152689 7.820126 5.775159 7.076134 7.097352 4.770495 4.846643 9.585909 8.866653 7.626053 5.421792 4.709727 8.001293 9.231121 10.481074 8.978762 10.970511 10.042421 9.670771 7.047324 4.955671 2.473858 4.298482 0.000000 9.904878 6.603718 3.136353 2.100550 2.153919 5.251917 5.085905 5.518741 6.186258 6.422520 5.541413 4.493727 6.442409 7.069790 5.395748 6.999019 3.141128 6.468597 8.302016 7.370644 9.038623 1.078913 8.607829 4.113573 4.655049 7.140898 6.165299 6.533848 7.439027 5.193727 4.703995 5.173153 6.112530 7.351122 6.750567 7.622494 7.488133 7.499663 6.022736 4.419990 5.987823 4.169812 5.525548 8.883517 7.274396 10.068576 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3887368 0.1238688 0.1057955 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= 1.24D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.82D-07 NBFU= 655 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= 676 676 676 676 676 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39455209918 -1400.39455210 1 1.395095208780e+03 -7.485219672696e+03 2.586229023101e+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. PT1957.100S Sun Sep 5 07:59:05 2021 GINC-CIBELES2-310 PAULAPLA 05-Sep-2021 0 Wavefunction ipconazole_RSR CONF183 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3945521 RMSD=1.020e-09 Dipole=-1.7618398,0.0890346,1.3737731 Quadrupole=-4.1990366,-4.0663424,8.2653789,-3.2442259,0.9865299,-2.5452626 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4980312942 2.7084699198 -1.5003272983 0 -2.2538591889 0.4926932378 2.0231899331 0 -0.9465905268 -2.7143752287 0.6714775524 0 -1.645804669 -3.470969332 -0.2192614986 0 0.5737220957 -3.8481376702 -0.4337526619 0 -1.8108484902 -0.3490877589 0.9369574276 0 -2.7750499614 -0.3060017846 -0.2745560667 0 -0.53985559 0.29628958 0.3499680667 0 -2.5205756097 1.0885130635 -0.8950482621 0 -1.0748813375 1.4776024894 -0.4874376108 0 -4.2524817659 -0.7097203682 -0.0514209866 0 -1.5856612782 -1.7456306008 1.554212308 0 0.5481187954 0.6695256888 1.3678758416 0 -5.1534670453 0.3718300169 0.5677732478 0 -4.8685947071 -1.1773810853 -1.3798435382 0 1.7948276067 1.182421433 0.6853909448 0 0.3676173568 -2.9502245916 0.5224805752 0 2.6523243363 0.2974473722 0.0187069413 0 2.1026768566 2.5459835561 0.6621257925 0 3.7858648145 0.7522192283 -0.6507690294 0 3.2323533899 3.0242814948 -0.002853295 0 -0.6913310327 -4.1304455152 -0.8528471997 0 4.0598849899 2.1166387893 -0.6523955277 0 -2.3634389686 -1.0482415121 -0.9662373545 0 -0.115310781 -0.4404848971 -0.3388748833 0 -3.2265607008 1.8208410948 -0.5015298749 0 -2.6552348739 1.0648408116 -1.9781311002 0 -0.4322446657 1.6702119749 -1.3484165274 0 -1.0783884896 2.3881968749 0.1178131341 0 -4.2548179939 -1.5698656157 0.6287248167 0 -2.5362870851 -2.167935905 1.8806132807 0 -0.9469338519 -1.6409159942 2.4307270796 0 0.8048038117 -0.2096092661 1.9667710532 0 0.1620201084 1.4290260831 2.0510211942 0 -3.0895290192 0.1477358479 2.3607265698 0 -5.3091655127 1.2028262036 -0.1262338445 0 -6.136122835 -0.0534456113 0.793364599 0 -4.7557289836 0.7902766459 1.4943863285 0 -5.906723591 -1.4942067128 -1.2395581217 0 -4.3124437884 -2.0183192466 -1.8040478501 0 -4.864982305 -0.3658227294 -2.1153013595 0 1.1180025912 -2.4655804168 1.1259083439 0 2.4317157429 -0.7648376149 0.0184915406 0 1.4526442953 3.2508161804 1.1689117683 0 4.4432116936 0.0583988859 -1.1597786487 0 3.4604762422 4.082774602 -0.0127934984 0 -0.9141483177 -4.8395397766 -1.6348903292 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/CONF183/ #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 CONF183 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 2103.5516002243 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 -0.0584523100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.798673 0.000000 8.698111 3.717710 0.000000 9.532103 4.594447 1.361892 0.000000 8.268948 5.733637 2.195063 2.261540 0.000000 8.289074 1.443868 2.532194 3.333201 4.450660 0.000000 8.890075 2.487808 3.168360 3.360844 4.877125 1.548969 0.000000 6.760051 2.403342 3.054980 3.967289 4.362402 1.541587 2.397682 0.000000 8.202968 2.990360 4.403793 4.691566 5.844484 2.434472 1.547398 2.470007 0.000000 6.763443 2.943346 4.351117 4.988611 5.575328 2.430503 2.473284 1.543697 1.551634 0.000000 10.433401 3.121586 3.933210 3.800978 5.769583 2.658669 1.547767 3.867397 2.635308 3.882221 0.000000 8.907745 2.382545 1.458115 2.474999 3.610468 1.543387 2.613727 2.591014 3.860740 3.849476 3.280716 0.000000 6.073345 2.883017 3.764294 4.947323 4.863723 2.605377 3.833104 1.535946 3.835787 2.594091 5.192542 3.228114 0.000000 11.099160 3.246625 5.218546 5.262150 7.184141 3.439349 2.612631 4.619368 3.096062 4.355579 1.537832 4.264498 5.765142 0.000000 11.071643 4.605065 4.685337 4.122363 6.135702 3.924723 2.522676 4.888961 3.298863 4.715675 1.537208 4.439509 6.348371 2.504879 0.000000 4.562883 4.319409 4.764514 5.857507 5.296235 3.925520 4.901090 2.519620 4.596663 3.114143 6.379110 4.555880 1.511003 6.996406 7.364446 0.000000 7.901501 4.580169 1.343491 2.207991 1.327821 3.418101 4.183723 3.375370 5.163569 4.765122 5.166676 2.516111 3.721541 6.443638 5.846343 4.375184 0.000000 4.027225 5.303462 4.738077 5.721146 4.659526 4.602293 5.468688 3.209322 5.312215 3.942209 6.978227 4.948986 2.527129 7.825432 7.790718 1.401052 4.002630 0.000000 4.028776 5.004788 6.080254 7.143646 6.665091 4.875721 5.727426 3.484472 5.091510 3.543982 7.176127 5.728666 2.536893 7.575452 8.162825 1.398075 5.765261 2.402502 0.000000 2.734992 6.610271 6.013464 6.893805 5.615001 5.920891 6.656348 4.463318 6.320123 4.917287 8.192161 6.320956 3.816381 9.030016 8.896886 2.436109 5.173879 1.392814 2.788262 0.000000 2.734129 6.372780 7.130952 8.125979 7.381337 6.139768 6.874118 4.668617 6.135096 4.602098 8.364681 6.956276 3.824773 8.813802 9.229054 2.435695 6.646609 2.787924 1.395398 2.426610 0.000000 9.246524 5.664494 2.096182 1.321877 1.362240 4.330749 4.393481 4.589738 5.530411 5.633013 5.002543 3.504441 5.432087 6.496099 5.142747 6.064134 2.099004 5.616571 7.394344 6.627710 8.204140 0.000000 1.771304 7.046937 7.082100 7.997741 6.912286 6.562878 7.261425 5.047377 6.664712 5.177007 8.800279 7.187380 4.302108 9.456163 9.544501 2.791580 6.378580 2.396052 2.396449 1.391665 1.389435 7.851133 0.000000 8.729310 3.364991 2.732320 2.634878 4.092661 2.101505 1.094882 2.620232 2.143707 2.875677 2.126022 2.728361 4.108038 3.486266 2.542352 4.999491 3.645887 5.285724 5.959548 6.415225 6.987592 3.508388 7.167570 0.000000 6.540222 3.320175 2.623436 3.397139 3.477911 2.123900 2.663913 1.094340 2.903870 2.149862 4.155876 2.729307 2.141322 5.183135 4.921416 2.707688 2.697025 2.886557 3.852332 4.091331 4.829531 3.769851 4.906061 2.411852 0.000000 8.826324 3.014023 5.209837 5.530074 6.825252 2.963457 2.186056 3.204324 1.090677 2.178930 2.767463 4.431517 4.366739 2.637425 3.529454 5.199106 6.060510 6.095299 5.502790 7.094951 6.588969 6.478320 7.294008 3.031925 3.849666 0.000000 8.331000 4.061899 4.921622 4.968515 6.078538 3.348122 2.189916 3.238139 1.091678 2.211347 3.067976 4.638986 4.649033 3.633601 3.206941 5.187604 5.613506 5.722450 5.639367 6.583873 6.511899 5.666938 6.925077 2.360972 3.377037 1.754509 0.000000 6.022394 4.009060 4.854805 5.401802 5.683376 3.346798 3.247666 2.187179 2.214733 1.091497 4.684067 4.628564 3.056261 5.258091 5.271715 3.055186 5.048611 3.642537 3.351878 4.372856 4.131988 5.827550 4.567600 3.356421 2.361072 2.923715 2.388451 0.000000 6.780136 2.933450 5.134214 5.896220 6.474995 2.949614 3.208009 2.172554 2.189742 1.093400 4.438536 4.405576 2.676194 4.568858 5.414978 3.167240 5.545578 4.277765 3.231153 5.189229 4.359089 6.601870 5.202770 3.825654 3.022834 2.306539 2.937805 1.755800 0.000000 10.860713 3.194138 3.500871 3.337698 5.443729 2.749235 2.145456 4.166676 3.520860 4.543663 1.096564 2.830516 5.350647 2.140436 2.136612 6.646541 4.825307 7.181058 7.573577 8.466508 8.806975 4.631421 9.185090 2.528500 4.398553 3.719097 4.036836 5.386953 5.100686 0.000000 9.988011 2.679373 2.070686 2.626848 4.225106 2.173696 2.858070 3.521508 4.278902 4.586210 2.967233 1.090215 4.222280 3.876028 4.129338 5.604641 3.299873 6.038750 6.725008 7.409778 7.986475 3.837592 8.263365 3.064009 3.710976 4.696959 5.035365 5.439210 5.098164 2.208679 0.000000 8.712515 2.535040 2.060891 3.295445 3.922941 2.155578 3.527402 2.871939 4.581148 4.272846 4.237314 1.089594 2.950081 5.021620 5.487690 4.305193 2.661529 4.746552 5.473409 6.133685 6.719585 4.128553 6.978044 3.727884 3.131026 5.077262 5.447701 5.050782 4.647645 3.767540 1.762504 0.000000 6.523982 3.138763 3.319491 4.628249 4.365181 2.814535 4.224712 2.162890 4.575290 3.521795 5.468030 2.871217 1.094276 6.147866 6.657617 2.135376 3.128591 2.732287 3.313588 4.082077 4.497829 5.055850 4.781947 4.398137 2.493174 5.144622 5.399847 4.006805 3.703195 5.407443 3.873675 2.309216 0.000000 6.536212 2.591132 4.505545 5.694942 5.847397 2.880111 4.128561 2.160857 3.998949 2.824192 5.336884 3.657821 1.092063 5.618905 6.623540 2.142853 4.642902 3.407695 2.634914 4.570557 4.023703 6.329959 4.793185 4.649586 3.046898 4.260460 4.929871 3.459407 2.489160 5.524920 4.499782 3.286107 1.762213 0.000000 9.757627 0.965024 3.954419 4.672869 6.098814 1.977113 2.692488 3.250547 3.436399 3.733549 2.811787 2.548906 3.806639 2.743126 4.348893 5.266333 4.992832 6.202931 5.966225 7.530309 7.336704 5.863552 8.004349 3.609191 4.059535 3.318218 4.455937 4.810077 3.754333 2.703310 2.428769 2.791933 3.930487 3.508589 0.000000 10.997754 3.802527 5.917167 5.939127 7.759843 3.972032 2.953016 4.878001 2.894888 4.258536 2.186324 5.038033 6.068324 1.093820 2.725991 7.150236 7.063606 8.014115 7.573704 9.121281 8.734441 7.091978 9.428203 3.801344 5.451772 2.204548 3.239122 5.049410 4.400470 3.060953 4.803991 5.801205 6.614852 5.892833 3.496423 0.000000 12.175498 4.108857 5.833237 5.733048 7.805608 4.337744 3.535682 5.624689 4.150541 5.440655 2.166209 4.914171 6.747728 1.094241 2.755484 8.027391 7.124840 8.829497 8.640143 10.058850 9.893165 6.998407 10.524166 4.280066 6.138562 3.695302 4.587846 6.331860 5.656736 2.421971 4.314162 5.668218 7.041146 6.591360 3.432030 1.762878 0.000000 10.852989 2.574401 5.241116 5.546750 7.323637 3.206431 2.872990 4.396283 3.285461 4.236589 2.211960 4.060016 5.306730 1.091744 3.485056 6.611962 6.417525 7.569661 7.128316 8.806927 8.428640 6.800172 9.169676 3.893311 5.138979 2.717370 4.067658 5.248650 4.239238 2.563309 3.718348 4.614580 5.669431 4.990200 1.984849 1.761505 1.763175 0.000000 12.157258 5.285519 5.453787 4.806665 6.941649 4.777521 3.485748 5.876712 4.272602 5.722240 2.182568 5.151694 7.290092 2.704799 1.094427 8.377569 6.677733 8.834623 9.170062 9.966914 10.269805 5.856588 10.616791 3.581683 5.955000 4.326373 4.203141 6.324185 6.342581 2.494994 4.642114 6.171874 7.548201 7.496856 4.857428 2.978347 2.502237 3.744076 0.000000 10.894044 5.019034 4.235763 3.425304 5.394494 4.069081 2.763142 4.922359 3.699930 4.943353 2.188088 4.334468 6.396146 3.470687 1.093814 7.330812 5.308875 7.562619 8.250372 8.636466 9.251815 4.298641 9.408511 2.332723 4.717226 4.197005 3.504643 5.372970 5.793966 2.474432 4.093146 5.422399 6.608837 6.838609 4.851047 3.766204 3.732705 4.354811 1.770613 0.000000 10.826889 4.968111 5.351227 4.857984 6.673352 4.317904 2.785631 5.022217 3.016679 4.518077 2.180143 5.111081 6.519673 2.797543 1.095234 7.388776 6.404461 7.842437 8.046179 8.844887 9.028958 5.760689 9.378484 2.836153 5.071553 3.173355 2.636019 4.937885 5.187458 3.058055 4.963645 6.135417 6.988147 6.771298 4.842603 2.571837 3.189626 3.791879 1.767881 1.770006 0.000000 7.269977 4.574489 2.128603 3.234025 2.154124 3.618482 4.667005 3.313382 5.473125 4.791692 5.771590 2.830472 3.195654 6.906066 6.616464 3.736317 1.078000 3.348785 5.128397 4.541839 5.990256 3.156095 5.728330 4.301902 2.787053 6.316423 6.027956 5.062641 5.422135 5.469616 3.743261 2.578097 2.427869 4.115543 5.104657 7.505568 7.651883 6.725853 7.475679 6.186633 7.121133 0.000000 4.875753 5.249268 3.954749 4.899576 3.628141 4.360709 5.235152 3.172712 5.366065 4.192938 6.684790 4.411316 2.725101 7.689520 7.444465 2.154576 3.048020 1.084951 3.388815 2.140815 3.872841 4.673325 3.376971 4.903419 2.592346 6.242776 5.762924 4.000022 4.719356 6.762410 5.487917 4.242837 2.598252 3.754428 6.066548 7.988360 8.632170 7.500400 8.464292 7.097644 7.612758 2.417590 0.000000 4.876898 4.698425 6.448820 7.530592 7.330497 4.864514 5.710337 3.656494 4.972118 3.503736 7.051491 5.860396 2.742410 7.231226 8.127924 2.151543 6.328354 3.388892 1.084511 3.872744 2.142829 7.947777 3.376570 6.132149 4.284578 5.170122 5.617565 3.519667 2.873160 7.490387 6.766163 5.592781 3.609823 2.400572 5.628576 7.182878 8.285443 6.686112 9.081644 8.356944 7.986147 5.726345 4.290399 0.000000 2.872541 7.427695 6.331804 7.100502 5.546268 6.608753 7.281463 5.212186 7.044541 5.737206 8.799633 6.853290 4.683403 9.755968 9.396027 3.417896 5.337816 2.157139 3.871113 1.082858 3.406041 6.633563 2.154235 6.898739 4.658637 7.897145 7.215994 5.138443 6.127664 9.028051 7.931832 6.695750 4.804701 5.524170 8.315294 9.873540 10.758699 9.602122 10.466046 9.021604 9.366721 4.759396 2.472277 4.955585 0.000000 2.872821 7.048939 8.129681 9.120076 8.450439 6.951999 7.629657 5.520120 6.746626 5.251826 9.080706 7.866976 4.694501 9.397244 9.945425 3.416708 7.701647 3.870763 2.158903 3.406683 1.082842 9.241222 2.152689 7.820126 5.775159 7.076134 7.097352 4.770495 4.846643 9.585909 8.866653 7.626053 5.421792 4.709727 8.001293 9.231121 10.481074 8.978762 10.970511 10.042421 9.670771 7.047324 4.955671 2.473858 4.298482 0.000000 9.904878 6.603718 3.136353 2.100550 2.153919 5.251917 5.085905 5.518741 6.186258 6.422520 5.541413 4.493727 6.442409 7.069790 5.395748 6.999019 3.141128 6.468597 8.302016 7.370644 9.038623 1.078913 8.607829 4.113573 4.655049 7.140898 6.165299 6.533848 7.439027 5.193727 4.703995 5.173153 6.112530 7.351122 6.750567 7.622494 7.488133 7.499663 6.022736 4.419990 5.987823 4.169812 5.525548 8.883517 7.274396 10.068576 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3887368 0.1238688 0.1057955 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= 1.24D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.82D-07 NBFU= 655 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= 676 676 676 676 676 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.39455209918 -1400.39455210 1 1.395095208780e+03 -7.485219672696e+03 2.586229023101e+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 5.0791 244.11 0.0092 0.000 88 90 -0.14869 88 91 0.30923 89 90 0.56434 89 91 0.23004 -1400.20789838 2 Singlet-A 5.5784 222.26 0.2065 0.000 88 90 -0.25035 89 90 -0.27902 89 91 0.58646 3 Singlet-A 5.7681 214.95 0.0020 0.000 89 92 0.48168 89 93 -0.32623 89 94 0.36382 89 95 0.10047 4 Singlet-A 5.8649 211.40 0.0034 0.000 89 92 0.50304 89 93 0.31041 89 94 -0.33630 89 95 -0.12319 5 Singlet-A 6.0444 205.12 0.0038 0.000 89 93 0.40324 89 94 0.46477 89 95 -0.32915 6 Singlet-A 6.0969 203.36 0.0009 0.000 87 90 0.67216 88 90 -0.15214 7 Singlet-A 6.2262 199.13 0.0411 0.000 87 90 0.10184 87 91 0.63271 88 90 0.12260 88 91 -0.22034 8 Singlet-A 6.3140 196.36 0.2075 0.000 84 92 0.12211 86 90 -0.20544 86 92 0.10082 87 91 0.18865 87 92 0.26549 88 90 -0.31093 88 91 0.32690 89 90 -0.18209 89 91 -0.18712 89 95 -0.10041 9 Singlet-A 6.3420 195.50 0.1157 0.000 84 92 0.30028 85 92 -0.19673 86 90 -0.14541 86 92 0.24178 87 91 -0.19472 87 92 0.31109 88 90 0.18191 88 91 -0.12815 88 92 -0.20316 10 Singlet-A 6.3835 194.23 0.0369 0.000 84 92 -0.32938 85 92 0.30477 87 92 0.42022 88 92 -0.22895 PT66315.399S Sun Sep 5 08:45:18 2021 GINC-CIBELES2-310 PAULAPLA 05-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF183 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3945521 RMSD=1.515e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4980312942 2.7084699198 -1.5003272983 0 -2.2538591889 0.4926932378 2.0231899331 0 -0.9465905268 -2.7143752287 0.6714775524 0 -1.645804669 -3.470969332 -0.2192614986 0 0.5737220957 -3.8481376702 -0.4337526619 0 -1.8108484902 -0.3490877589 0.9369574276 0 -2.7750499614 -0.3060017846 -0.2745560667 0 -0.53985559 0.29628958 0.3499680667 0 -2.5205756097 1.0885130635 -0.8950482621 0 -1.0748813375 1.4776024894 -0.4874376108 0 -4.2524817659 -0.7097203682 -0.0514209866 0 -1.5856612782 -1.7456306008 1.554212308 0 0.5481187954 0.6695256888 1.3678758416 0 -5.1534670453 0.3718300169 0.5677732478 0 -4.8685947071 -1.1773810853 -1.3798435382 0 1.7948276067 1.182421433 0.6853909448 0 0.3676173568 -2.9502245916 0.5224805752 0 2.6523243363 0.2974473722 0.0187069413 0 2.1026768566 2.5459835561 0.6621257925 0 3.7858648145 0.7522192283 -0.6507690294 0 3.2323533899 3.0242814948 -0.002853295 0 -0.6913310327 -4.1304455152 -0.8528471997 0 4.0598849899 2.1166387893 -0.6523955277 0 -2.3634389686 -1.0482415121 -0.9662373545 0 -0.115310781 -0.4404848971 -0.3388748833 0 -3.2265607008 1.8208410948 -0.5015298749 0 -2.6552348739 1.0648408116 -1.9781311002 0 -0.4322446657 1.6702119749 -1.3484165274 0 -1.0783884896 2.3881968749 0.1178131341 0 -4.2548179939 -1.5698656157 0.6287248167 0 -2.5362870851 -2.167935905 1.8806132807 0 -0.9469338519 -1.6409159942 2.4307270796 0 0.8048038117 -0.2096092661 1.9667710532 0 0.1620201084 1.4290260831 2.0510211942 0 -3.0895290192 0.1477358479 2.3607265698 0 -5.3091655127 1.2028262036 -0.1262338445 0 -6.136122835 -0.0534456113 0.793364599 0 -4.7557289836 0.7902766459 1.4943863285 0 -5.906723591 -1.4942067128 -1.2395581217 0 -4.3124437884 -2.0183192466 -1.8040478501 0 -4.864982305 -0.3658227294 -2.1153013595 0 1.1180025912 -2.4655804168 1.1259083439 0 2.4317157429 -0.7648376149 0.0184915406 0 1.4526442953 3.2508161804 1.1689117683 0 4.4432116936 0.0583988859 -1.1597786487 0 3.4604762422 4.082774602 -0.0127934984 0 -0.9141483177 -4.8395397766 -1.6348903292 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/CONF183/ #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 CONF183 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 2103.5516002243 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 -0.0584523100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.798673 0.000000 8.698111 3.717710 0.000000 9.532103 4.594447 1.361892 0.000000 8.268948 5.733637 2.195063 2.261540 0.000000 8.289074 1.443868 2.532194 3.333201 4.450660 0.000000 8.890075 2.487808 3.168360 3.360844 4.877125 1.548969 0.000000 6.760051 2.403342 3.054980 3.967289 4.362402 1.541587 2.397682 0.000000 8.202968 2.990360 4.403793 4.691566 5.844484 2.434472 1.547398 2.470007 0.000000 6.763443 2.943346 4.351117 4.988611 5.575328 2.430503 2.473284 1.543697 1.551634 0.000000 10.433401 3.121586 3.933210 3.800978 5.769583 2.658669 1.547767 3.867397 2.635308 3.882221 0.000000 8.907745 2.382545 1.458115 2.474999 3.610468 1.543387 2.613727 2.591014 3.860740 3.849476 3.280716 0.000000 6.073345 2.883017 3.764294 4.947323 4.863723 2.605377 3.833104 1.535946 3.835787 2.594091 5.192542 3.228114 0.000000 11.099160 3.246625 5.218546 5.262150 7.184141 3.439349 2.612631 4.619368 3.096062 4.355579 1.537832 4.264498 5.765142 0.000000 11.071643 4.605065 4.685337 4.122363 6.135702 3.924723 2.522676 4.888961 3.298863 4.715675 1.537208 4.439509 6.348371 2.504879 0.000000 4.562883 4.319409 4.764514 5.857507 5.296235 3.925520 4.901090 2.519620 4.596663 3.114143 6.379110 4.555880 1.511003 6.996406 7.364446 0.000000 7.901501 4.580169 1.343491 2.207991 1.327821 3.418101 4.183723 3.375370 5.163569 4.765122 5.166676 2.516111 3.721541 6.443638 5.846343 4.375184 0.000000 4.027225 5.303462 4.738077 5.721146 4.659526 4.602293 5.468688 3.209322 5.312215 3.942209 6.978227 4.948986 2.527129 7.825432 7.790718 1.401052 4.002630 0.000000 4.028776 5.004788 6.080254 7.143646 6.665091 4.875721 5.727426 3.484472 5.091510 3.543982 7.176127 5.728666 2.536893 7.575452 8.162825 1.398075 5.765261 2.402502 0.000000 2.734992 6.610271 6.013464 6.893805 5.615001 5.920891 6.656348 4.463318 6.320123 4.917287 8.192161 6.320956 3.816381 9.030016 8.896886 2.436109 5.173879 1.392814 2.788262 0.000000 2.734129 6.372780 7.130952 8.125979 7.381337 6.139768 6.874118 4.668617 6.135096 4.602098 8.364681 6.956276 3.824773 8.813802 9.229054 2.435695 6.646609 2.787924 1.395398 2.426610 0.000000 9.246524 5.664494 2.096182 1.321877 1.362240 4.330749 4.393481 4.589738 5.530411 5.633013 5.002543 3.504441 5.432087 6.496099 5.142747 6.064134 2.099004 5.616571 7.394344 6.627710 8.204140 0.000000 1.771304 7.046937 7.082100 7.997741 6.912286 6.562878 7.261425 5.047377 6.664712 5.177007 8.800279 7.187380 4.302108 9.456163 9.544501 2.791580 6.378580 2.396052 2.396449 1.391665 1.389435 7.851133 0.000000 8.729310 3.364991 2.732320 2.634878 4.092661 2.101505 1.094882 2.620232 2.143707 2.875677 2.126022 2.728361 4.108038 3.486266 2.542352 4.999491 3.645887 5.285724 5.959548 6.415225 6.987592 3.508388 7.167570 0.000000 6.540222 3.320175 2.623436 3.397139 3.477911 2.123900 2.663913 1.094340 2.903870 2.149862 4.155876 2.729307 2.141322 5.183135 4.921416 2.707688 2.697025 2.886557 3.852332 4.091331 4.829531 3.769851 4.906061 2.411852 0.000000 8.826324 3.014023 5.209837 5.530074 6.825252 2.963457 2.186056 3.204324 1.090677 2.178930 2.767463 4.431517 4.366739 2.637425 3.529454 5.199106 6.060510 6.095299 5.502790 7.094951 6.588969 6.478320 7.294008 3.031925 3.849666 0.000000 8.331000 4.061899 4.921622 4.968515 6.078538 3.348122 2.189916 3.238139 1.091678 2.211347 3.067976 4.638986 4.649033 3.633601 3.206941 5.187604 5.613506 5.722450 5.639367 6.583873 6.511899 5.666938 6.925077 2.360972 3.377037 1.754509 0.000000 6.022394 4.009060 4.854805 5.401802 5.683376 3.346798 3.247666 2.187179 2.214733 1.091497 4.684067 4.628564 3.056261 5.258091 5.271715 3.055186 5.048611 3.642537 3.351878 4.372856 4.131988 5.827550 4.567600 3.356421 2.361072 2.923715 2.388451 0.000000 6.780136 2.933450 5.134214 5.896220 6.474995 2.949614 3.208009 2.172554 2.189742 1.093400 4.438536 4.405576 2.676194 4.568858 5.414978 3.167240 5.545578 4.277765 3.231153 5.189229 4.359089 6.601870 5.202770 3.825654 3.022834 2.306539 2.937805 1.755800 0.000000 10.860713 3.194138 3.500871 3.337698 5.443729 2.749235 2.145456 4.166676 3.520860 4.543663 1.096564 2.830516 5.350647 2.140436 2.136612 6.646541 4.825307 7.181058 7.573577 8.466508 8.806975 4.631421 9.185090 2.528500 4.398553 3.719097 4.036836 5.386953 5.100686 0.000000 9.988011 2.679373 2.070686 2.626848 4.225106 2.173696 2.858070 3.521508 4.278902 4.586210 2.967233 1.090215 4.222280 3.876028 4.129338 5.604641 3.299873 6.038750 6.725008 7.409778 7.986475 3.837592 8.263365 3.064009 3.710976 4.696959 5.035365 5.439210 5.098164 2.208679 0.000000 8.712515 2.535040 2.060891 3.295445 3.922941 2.155578 3.527402 2.871939 4.581148 4.272846 4.237314 1.089594 2.950081 5.021620 5.487690 4.305193 2.661529 4.746552 5.473409 6.133685 6.719585 4.128553 6.978044 3.727884 3.131026 5.077262 5.447701 5.050782 4.647645 3.767540 1.762504 0.000000 6.523982 3.138763 3.319491 4.628249 4.365181 2.814535 4.224712 2.162890 4.575290 3.521795 5.468030 2.871217 1.094276 6.147866 6.657617 2.135376 3.128591 2.732287 3.313588 4.082077 4.497829 5.055850 4.781947 4.398137 2.493174 5.144622 5.399847 4.006805 3.703195 5.407443 3.873675 2.309216 0.000000 6.536212 2.591132 4.505545 5.694942 5.847397 2.880111 4.128561 2.160857 3.998949 2.824192 5.336884 3.657821 1.092063 5.618905 6.623540 2.142853 4.642902 3.407695 2.634914 4.570557 4.023703 6.329959 4.793185 4.649586 3.046898 4.260460 4.929871 3.459407 2.489160 5.524920 4.499782 3.286107 1.762213 0.000000 9.757627 0.965024 3.954419 4.672869 6.098814 1.977113 2.692488 3.250547 3.436399 3.733549 2.811787 2.548906 3.806639 2.743126 4.348893 5.266333 4.992832 6.202931 5.966225 7.530309 7.336704 5.863552 8.004349 3.609191 4.059535 3.318218 4.455937 4.810077 3.754333 2.703310 2.428769 2.791933 3.930487 3.508589 0.000000 10.997754 3.802527 5.917167 5.939127 7.759843 3.972032 2.953016 4.878001 2.894888 4.258536 2.186324 5.038033 6.068324 1.093820 2.725991 7.150236 7.063606 8.014115 7.573704 9.121281 8.734441 7.091978 9.428203 3.801344 5.451772 2.204548 3.239122 5.049410 4.400470 3.060953 4.803991 5.801205 6.614852 5.892833 3.496423 0.000000 12.175498 4.108857 5.833237 5.733048 7.805608 4.337744 3.535682 5.624689 4.150541 5.440655 2.166209 4.914171 6.747728 1.094241 2.755484 8.027391 7.124840 8.829497 8.640143 10.058850 9.893165 6.998407 10.524166 4.280066 6.138562 3.695302 4.587846 6.331860 5.656736 2.421971 4.314162 5.668218 7.041146 6.591360 3.432030 1.762878 0.000000 10.852989 2.574401 5.241116 5.546750 7.323637 3.206431 2.872990 4.396283 3.285461 4.236589 2.211960 4.060016 5.306730 1.091744 3.485056 6.611962 6.417525 7.569661 7.128316 8.806927 8.428640 6.800172 9.169676 3.893311 5.138979 2.717370 4.067658 5.248650 4.239238 2.563309 3.718348 4.614580 5.669431 4.990200 1.984849 1.761505 1.763175 0.000000 12.157258 5.285519 5.453787 4.806665 6.941649 4.777521 3.485748 5.876712 4.272602 5.722240 2.182568 5.151694 7.290092 2.704799 1.094427 8.377569 6.677733 8.834623 9.170062 9.966914 10.269805 5.856588 10.616791 3.581683 5.955000 4.326373 4.203141 6.324185 6.342581 2.494994 4.642114 6.171874 7.548201 7.496856 4.857428 2.978347 2.502237 3.744076 0.000000 10.894044 5.019034 4.235763 3.425304 5.394494 4.069081 2.763142 4.922359 3.699930 4.943353 2.188088 4.334468 6.396146 3.470687 1.093814 7.330812 5.308875 7.562619 8.250372 8.636466 9.251815 4.298641 9.408511 2.332723 4.717226 4.197005 3.504643 5.372970 5.793966 2.474432 4.093146 5.422399 6.608837 6.838609 4.851047 3.766204 3.732705 4.354811 1.770613 0.000000 10.826889 4.968111 5.351227 4.857984 6.673352 4.317904 2.785631 5.022217 3.016679 4.518077 2.180143 5.111081 6.519673 2.797543 1.095234 7.388776 6.404461 7.842437 8.046179 8.844887 9.028958 5.760689 9.378484 2.836153 5.071553 3.173355 2.636019 4.937885 5.187458 3.058055 4.963645 6.135417 6.988147 6.771298 4.842603 2.571837 3.189626 3.791879 1.767881 1.770006 0.000000 7.269977 4.574489 2.128603 3.234025 2.154124 3.618482 4.667005 3.313382 5.473125 4.791692 5.771590 2.830472 3.195654 6.906066 6.616464 3.736317 1.078000 3.348785 5.128397 4.541839 5.990256 3.156095 5.728330 4.301902 2.787053 6.316423 6.027956 5.062641 5.422135 5.469616 3.743261 2.578097 2.427869 4.115543 5.104657 7.505568 7.651883 6.725853 7.475679 6.186633 7.121133 0.000000 4.875753 5.249268 3.954749 4.899576 3.628141 4.360709 5.235152 3.172712 5.366065 4.192938 6.684790 4.411316 2.725101 7.689520 7.444465 2.154576 3.048020 1.084951 3.388815 2.140815 3.872841 4.673325 3.376971 4.903419 2.592346 6.242776 5.762924 4.000022 4.719356 6.762410 5.487917 4.242837 2.598252 3.754428 6.066548 7.988360 8.632170 7.500400 8.464292 7.097644 7.612758 2.417590 0.000000 4.876898 4.698425 6.448820 7.530592 7.330497 4.864514 5.710337 3.656494 4.972118 3.503736 7.051491 5.860396 2.742410 7.231226 8.127924 2.151543 6.328354 3.388892 1.084511 3.872744 2.142829 7.947777 3.376570 6.132149 4.284578 5.170122 5.617565 3.519667 2.873160 7.490387 6.766163 5.592781 3.609823 2.400572 5.628576 7.182878 8.285443 6.686112 9.081644 8.356944 7.986147 5.726345 4.290399 0.000000 2.872541 7.427695 6.331804 7.100502 5.546268 6.608753 7.281463 5.212186 7.044541 5.737206 8.799633 6.853290 4.683403 9.755968 9.396027 3.417896 5.337816 2.157139 3.871113 1.082858 3.406041 6.633563 2.154235 6.898739 4.658637 7.897145 7.215994 5.138443 6.127664 9.028051 7.931832 6.695750 4.804701 5.524170 8.315294 9.873540 10.758699 9.602122 10.466046 9.021604 9.366721 4.759396 2.472277 4.955585 0.000000 2.872821 7.048939 8.129681 9.120076 8.450439 6.951999 7.629657 5.520120 6.746626 5.251826 9.080706 7.866976 4.694501 9.397244 9.945425 3.416708 7.701647 3.870763 2.158903 3.406683 1.082842 9.241222 2.152689 7.820126 5.775159 7.076134 7.097352 4.770495 4.846643 9.585909 8.866653 7.626053 5.421792 4.709727 8.001293 9.231121 10.481074 8.978762 10.970511 10.042421 9.670771 7.047324 4.955671 2.473858 4.298482 0.000000 9.904878 6.603718 3.136353 2.100550 2.153919 5.251917 5.085905 5.518741 6.186258 6.422520 5.541413 4.493727 6.442409 7.069790 5.395748 6.999019 3.141128 6.468597 8.302016 7.370644 9.038623 1.078913 8.607829 4.113573 4.655049 7.140898 6.165299 6.533848 7.439027 5.193727 4.703995 5.173153 6.112530 7.351122 6.750567 7.622494 7.488133 7.499663 6.022736 4.419990 5.987823 4.169812 5.525548 8.883517 7.274396 10.068576 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3887368 0.1238688 0.1057955 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= 1.19D-06 NBF= 1121 NBsUse= 1116 1.00D-06 EigRej= 8.16D-07 NBFU= 1116 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= 1245 1245 1245 1245 1245 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40087006350 -1400.45878537544 -0.057915311941 -1400.45875793233 0.000027443116 -1400.45905755453 -0.000299622202 -1400.45908473345 -0.000027178923 -1400.45908834753 -0.000003614079 -1400.45908861351 -0.000000265979 -1400.45908863710 -0.000000023590 -1400.45908864097 -0.000000003867 -1400.45908864153 -0.000000000560 -1400.45908864162 -0.000000000091 -1400.45908864160 0.000000000020 -1400.45908864 12 1.394814594155e+03 -7.485298775260e+03 2.586524203747e+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. PT51617S Sun Sep 5 09:21:21 2021 GINC-CIBELES2-310 PAULAPLA 05-Sep-2021 0 Single Point ipconazole_RSRCONF183 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4590886 RMSD=3.162e-09 Dipole=-1.745945,0.0978061,1.3899956 Quadrupole=-4.3452992,-4.0110633,8.3563625,-3.3759223,1.0585308,-2.4389841 PG=C01 [X(C18H24Cl1N3O1)] 0 5.4980312942 2.7084699198 -1.5003272983 0 -2.2538591889 0.4926932378 2.0231899331 0 -0.9465905268 -2.7143752287 0.6714775524 0 -1.645804669 -3.470969332 -0.2192614986 0 0.5737220957 -3.8481376702 -0.4337526619 0 -1.8108484902 -0.3490877589 0.9369574276 0 -2.7750499614 -0.3060017846 -0.2745560667 0 -0.53985559 0.29628958 0.3499680667 0 -2.5205756097 1.0885130635 -0.8950482621 0 -1.0748813375 1.4776024894 -0.4874376108 0 -4.2524817659 -0.7097203682 -0.0514209866 0 -1.5856612782 -1.7456306008 1.554212308 0 0.5481187954 0.6695256888 1.3678758416 0 -5.1534670453 0.3718300169 0.5677732478 0 -4.8685947071 -1.1773810853 -1.3798435382 0 1.7948276067 1.182421433 0.6853909448 0 0.3676173568 -2.9502245916 0.5224805752 0 2.6523243363 0.2974473722 0.0187069413 0 2.1026768566 2.5459835561 0.6621257925 0 3.7858648145 0.7522192283 -0.6507690294 0 3.2323533899 3.0242814948 -0.002853295 0 -0.6913310327 -4.1304455152 -0.8528471997 0 4.0598849899 2.1166387893 -0.6523955277 0 -2.3634389686 -1.0482415121 -0.9662373545 0 -0.115310781 -0.4404848971 -0.3388748833 0 -3.2265607008 1.8208410948 -0.5015298749 0 -2.6552348739 1.0648408116 -1.9781311002 0 -0.4322446657 1.6702119749 -1.3484165274 0 -1.0783884896 2.3881968749 0.1178131341 0 -4.2548179939 -1.5698656157 0.6287248167 0 -2.5362870851 -2.167935905 1.8806132807 0 -0.9469338519 -1.6409159942 2.4307270796 0 0.8048038117 -0.2096092661 1.9667710532 0 0.1620201084 1.4290260831 2.0510211942 0 -3.0895290192 0.1477358479 2.3607265698 0 -5.3091655127 1.2028262036 -0.1262338445 0 -6.136122835 -0.0534456113 0.793364599 0 -4.7557289836 0.7902766459 1.4943863285 0 -5.906723591 -1.4942067128 -1.2395581217 0 -4.3124437884 -2.0183192466 -1.8040478501 0 -4.864982305 -0.3658227294 -2.1153013595 0 1.1180025912 -2.4655804168 1.1259083439 0 2.4317157429 -0.7648376149 0.0184915406 0 1.4526442953 3.2508161804 1.1689117683 0 4.4432116936 0.0583988859 -1.1597786487 0 3.4604762422 4.082774602 -0.0127934984 0 -0.9141483177 -4.8395397766 -1.6348903292