Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization ipconazole_RSR CONF157 water EM64L-G16RevC.01 4-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 89 89 658 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24ClN3O)] C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 309.66509999999977 0 1 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2616882/Gau-17531.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2616882/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF157/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 CONF157 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 1.7342 1.4124 0.963 1.3366 1.446 1.3341 1.309 1.3128 1.3455 1.5398 1.5661 1.5343 1.5251 1.5395 1.0988 1.5443 1.5347 1.0922 1.5228 1.0927 1.0913 1.092 1.0911 1.5263 1.5275 1.096 1.0885 1.0909 1.5024 1.096 1.0926 1.0917 1.0879 1.0921 1.0928 1.0916 1.0915 1.3937 1.3913 1.0786 1.3859 1.0841 1.3881 1.0831 1.387 1.0815 1.3844 1.0815 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 110.2263 122.0993 109.4977 127.958 102.571 102.0571 107.9006 113.0266 109.4973 104.1451 109.6818 112.3469 103.1726 117.4148 105.0786 116.9442 106.2574 106.9175 105.5859 113.5459 108.3482 112.7388 109.244 107.2683 102.5809 110.8051 112.9526 110.4333 112.8172 107.2775 105.4111 109.8273 112.7107 109.6571 112.7012 106.5447 114.4893 109.5683 108.4049 109.3825 107.6465 107.0738 112.8724 107.7491 107.4623 110.8043 110.1526 107.5942 112.5998 110.5467 110.1312 107.4797 109.0096 106.8737 110.0513 112.7825 111.4606 107.5243 106.9827 107.7885 111.2777 111.2729 111.5942 107.3595 107.5835 107.5414 120.5704 121.2545 118.175 110.5981 123.12 126.2568 121.3279 119.6623 119.0081 121.4137 119.7841 118.8003 119.0959 120.2791 120.6238 119.0233 120.2228 120.7532 115.2731 121.5231 123.1992 119.5051 119.5301 120.964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -165.8986 -51.2957 74.7725 173.2873 0.3767 -88.3743 34.2944 149.9782 83.1404 -154.1909 -38.507 -0.5827 -178.861 -172.9627 8.7589 -0.0627 179.187 0.4999 178.7117 -0.2707 -179.5064 85.7138 -44.4995 -163.1352 -34.6384 -164.8516 76.5126 -155.0744 74.7123 -43.9235 -104.7171 19.2892 138.3458 12.125 136.1313 -104.8121 130.7537 -105.24 13.8166 -61.2758 177.7786 58.8394 -179.5012 59.5532 -59.386 65.1797 -55.7659 -174.7051 44.238 -73.6314 165.9742 174.7356 56.8663 -63.5281 -66.0386 176.092 55.6976 86.8566 -149.8487 -33.3179 -36.6216 86.6731 -156.7962 -155.4934 -32.1987 84.3321 14.9245 -103.1303 138.246 -109.5883 132.3569 13.7332 131.2537 13.1989 -105.4248 173.033 52.8029 -65.0722 -66.9395 172.8305 54.9553 53.3598 -66.8702 175.2547 -36.527 81.6421 -159.8545 81.6054 -160.2255 -41.7221 -158.3556 -40.1865 78.3169 -176.6014 -56.538 64.8714 60.004 -179.9326 -58.5231 -56.006 64.0574 -174.5331 -59.6689 -179.3536 60.5172 66.5889 -53.0959 -173.2251 -177.0372 63.278 -56.8512 -74.5337 105.4009 47.4481 -132.6173 162.9386 -17.1268 -179.927 -0.415 0.1364 179.6484 -179.9886 0.5171 -0.0525 -179.5468 -0.0975 179.5147 -179.6126 -0.0004 -0.0681 -179.7645 179.4311 -0.2653 179.6658 -0.028 0.0549 -179.6389 -179.5845 0.1092 0.1103 179.804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2113.1787264058 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= 1.25D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 8.28D-07 NBFU= 655 Berny optimization. local minimum Step number 14 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00285 0.00373 0.00404 0.00433 0.00549 0.00585 0.00725 0.00830 0.01397 0.01602 0.01891 0.02194 0.02224 0.02229 0.02251 0.02266 0.02269 0.02275 0.02281 0.02289 0.02300 0.02632 0.02675 0.02713 0.03468 0.03525 0.03882 0.04094 0.04233 0.04543 0.04818 0.04878 0.05104 0.05201 0.05325 0.05380 0.05428 0.05501 0.05512 0.05576 0.05584 0.05697 0.05807 0.06040 0.06321 0.06458 0.06970 0.07315 0.07469 0.09092 0.09386 0.09830 0.10213 0.12017 0.12940 0.13150 0.14614 0.15686 0.15931 0.15962 0.15995 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16021 0.16051 0.16203 0.17085 0.17409 0.19472 0.20021 0.21100 0.21314 0.22008 0.22378 0.23505 0.23796 0.24192 0.24793 0.25002 0.25158 0.25921 0.27166 0.28082 0.28375 0.28564 0.29005 0.29427 0.29646 0.29846 0.30137 0.31777 0.32997 0.33809 0.33883 0.34153 0.34487 0.34517 0.34534 0.34550 0.34575 0.34604 0.34624 0.34635 0.34669 0.34697 0.34751 0.34847 0.35114 0.35547 0.35641 0.35815 0.35819 0.36165 0.36186 0.36298 0.37384 0.41233 0.42755 0.43163 0.43907 0.47064 0.47612 0.48005 0.49310 0.50472 0.52729 0.54949 0.55113 0.60359 0.62534 -3.71344992e-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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1.94932 1.92594 1.95376 1.86753 2.00327 1.91396 1.87984 1.91174 1.87875 1.87131 1.98895 1.86740 1.87133 1.92254 1.91019 1.90096 1.95869 1.92330 1.90542 1.89291 1.90933 1.87216 1.91677 1.95959 1.93820 1.88681 1.87409 1.88559 1.93371 1.93624 1.94412 1.87948 1.88317 1.88470 2.09929 2.11951 2.06417 1.92802 2.14331 2.21171 2.11797 2.08437 2.08085 2.11811 2.08850 2.07657 2.07292 2.10640 2.10386 2.07251 2.10554 2.10513 2.00300 2.12573 2.15440 2.08037 2.08214 2.12067 -2.95681 -0.98528 1.23078 3.03530 0.00421 -1.61648 0.51296 2.55010 1.39204 -2.76170 -0.72457 -0.00754 -3.13184 -3.02944 0.12944 0.00037 3.13092 0.00719 3.13065 -0.00470 -3.13505 1.37043 -0.91087 -2.97173 -0.70178 -2.98308 1.23925 -2.82656 1.17533 -0.88553 -1.62411 0.56009 2.63272 0.39696 2.58116 -1.62940 2.48256 -1.61643 0.45621 -1.21715 2.96728 0.87773 2.99692 0.89816 -1.19140 0.98314 -1.11562 3.07801 0.74196 -1.31423 2.87637 3.03459 0.97839 -1.11419 -1.16548 3.06151 0.96893 1.44972 -2.67308 -0.64218 -0.71084 1.44954 -2.80274 -2.79517 -0.63478 1.39612 0.05426 -2.02689 2.18692 -2.14401 2.05802 -0.01135 2.05190 -0.02926 -2.09863 2.97788 0.86645 -1.18544 -1.19090 2.98085 0.92896 0.91276 -1.19868 3.03262 -0.49047 1.58502 -2.62029 1.56245 -2.64524 -0.56737 -2.61940 -0.54391 1.53396 -3.06232 -0.96253 1.15064 1.05929 -3.12410 -1.01092 -0.96983 1.12996 -3.04004 -1.06900 3.12757 1.02746 1.14407 -0.94254 -3.04265 -3.10529 1.09129 -1.00882 -1.33334 1.78567 0.79551 -2.36867 2.83223 -0.33195 3.11587 -0.02929 -0.00385 3.13418 -3.11495 0.02855 0.00450 -3.13519 -0.00055 3.13809 -3.13858 0.00006 -0.00073 -3.14080 3.13897 -0.00110 -3.14081 0.00451 0.00373 -3.13414 3.14144 -0.00388 -0.00168 3.13618 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001056 0.000239 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.838935e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 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 1.4414 0.9651 1.3614 1.4613 1.3437 1.3221 1.3293 1.3617 1.5489 1.5642 1.5397 1.5349 1.5479 1.0976 1.5586 1.5429 1.092 1.5377 1.0927 1.0922 1.0929 1.0919 1.5359 1.5371 1.096 1.0887 1.0898 1.511 1.0937 1.0931 1.0946 1.0901 1.0945 1.0953 1.0944 1.0942 1.4009 1.3982 1.0785 1.3927 1.0842 1.3955 1.0844 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 21 109.7539 121.8995 109.3778 128.3648 102.7952 102.5945 107.8669 112.0297 109.4732 103.2442 110.3218 113.6147 102.7126 118.2339 104.1876 117.1578 106.7549 106.6216 105.7121 114.4251 106.724 113.1168 109.1278 107.4838 103.6294 109.959 112.4666 110.2287 112.9377 107.6074 106.0398 109.8555 111.6865 110.3482 111.9424 107.0019 114.7808 109.6618 107.7051 109.534 107.6459 107.2171 113.9576 106.9916 107.2218 110.152 109.4467 108.9181 112.2243 110.1959 109.174 108.4541 109.3959 107.2685 109.8226 112.2769 111.0502 108.1068 107.3772 108.0358 110.7945 110.9375 111.3905 107.6861 107.8977 107.9852 120.28 121.4397 118.268 110.4673 122.8021 126.7222 121.3506 119.4255 119.2235 121.3588 119.6623 118.9788 118.7705 120.6878 120.5415 118.7474 120.6382 120.6144 114.7634 121.7952 123.4382 119.1978 119.2981 121.5037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -169.3679 -56.4069 70.5652 173.9078 0.2395 -92.6333 29.3705 146.0915 79.7418 -158.2543 -41.5334 -0.4289 -179.4406 -173.5706 7.4176 0.0215 179.3893 0.4093 179.3729 -0.2678 -179.6239 78.5211 -52.1891 -170.265 -40.212 -170.9223 71.0018 -161.9483 67.3415 -50.7344 -93.0506 32.0976 150.8483 22.7506 147.8988 -93.3505 142.2417 -92.6101 26.1406 -69.7446 170.0104 50.2865 171.7024 51.4574 -68.2665 56.3269 -63.9181 176.3579 42.5103 -75.302 164.8018 173.8696 56.0573 -63.8389 -66.7774 175.4103 55.5141 83.0568 -153.1615 -36.8015 -40.7356 83.046 -160.5939 -160.1596 -36.3779 79.9821 3.101 -116.1409 125.2929 -122.8536 117.9045 -0.6616 117.5552 -1.6867 -120.2529 170.6191 49.6452 -67.9217 -68.2326 170.7935 53.2266 52.2984 -68.6755 173.7576 -28.096 90.8216 -150.1248 89.5285 -151.5539 -32.5003 -150.0737 -31.1561 87.8975 -175.4628 -55.1527 65.9232 60.6876 -179.0023 -57.9264 -55.5717 64.7384 -174.1857 -61.2597 179.1863 58.8596 65.542 -54.012 -174.3387 -177.9275 62.5185 -57.8081 -76.4123 102.2917 45.5595 -135.7365 162.2557 -19.0404 178.5238 -1.6802 -0.2207 179.5752 -178.4716 1.6385 0.2577 -179.6323 -0.0313 179.7997 -179.8276 0.0034 -0.0414 -179.9533 179.8492 -0.0626 -179.955 0.2586 0.2137 -179.5727 179.9909 -0.2229 -0.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0582670655 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 8.785454 0.000000 8.637702 2.904499 0.000000 7.755603 3.880016 1.336550 0.000000 8.970736 4.179790 2.176155 2.242321 0.000000 8.296591 1.412393 2.483902 3.281218 4.324135 0.000000 9.036583 2.388030 3.818121 4.625200 5.786419 1.539781 0.000000 6.762341 2.485585 3.082043 3.256105 4.690432 1.566139 2.449972 0.000000 8.261070 3.016981 4.843452 5.419960 6.657965 2.401456 1.525057 2.440015 0.000000 6.825420 3.362103 4.507751 4.711567 6.224864 2.477391 2.378299 1.544336 1.522768 0.000000 10.520044 2.872451 4.558578 5.619747 6.399978 2.631338 1.539514 3.886461 2.612207 3.831320 0.000000 8.931797 2.407413 1.445990 2.435409 3.578019 1.534340 2.513268 2.575712 3.736668 3.682288 3.249767 0.000000 6.021573 2.771076 3.525070 3.513491 4.444028 2.593898 3.710533 1.534664 3.466172 2.563659 4.969414 3.560159 0.000000 10.915284 3.107189 5.495743 6.592090 7.057014 3.448238 2.578301 4.570645 2.990730 4.389681 1.526273 4.378292 5.312430 0.000000 11.381350 4.363565 5.661053 6.639729 7.637340 3.867816 2.505704 4.938814 3.348438 4.585367 1.527486 4.249466 6.204284 2.492017 0.000000 4.519207 4.269512 4.602831 4.186311 5.307222 3.928538 4.888781 2.526748 4.384204 3.121416 6.271719 4.758717 1.502388 6.639404 7.374821 0.000000 9.297987 3.152050 1.334115 2.180946 1.312801 3.308519 4.676838 4.035439 5.694865 5.494264 5.149569 2.498777 4.097850 5.843479 6.381304 5.236942 0.000000 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4.057345 3.446509 3.456540 4.776550 4.628370 3.968228 3.835406 3.699557 2.969189 2.246238 2.282917 0.000000 12.252894 3.976676 6.174609 7.374818 7.837269 4.359777 3.528885 5.651200 4.105582 5.519150 2.167349 4.954371 6.571245 1.094608 2.749526 7.937840 6.527671 8.859150 8.506203 10.135265 9.827476 8.220081 10.553035 4.283660 6.333700 3.782221 4.308260 6.183049 6.085979 2.439214 5.425435 4.394352 6.810917 6.271575 4.847546 0.000000 10.850458 2.452377 5.140213 6.325019 6.611723 3.211401 2.849844 4.393642 3.220375 4.405336 2.194673 4.117845 5.050200 1.090061 3.479227 6.449806 5.372018 7.469606 6.982407 8.756825 8.343367 7.046035 9.123104 3.879851 5.246986 2.642737 3.804248 5.278038 4.820865 2.532554 4.825413 3.783690 5.290793 4.624830 3.266368 1.768633 0.000000 11.072423 3.705030 6.257266 7.290068 7.982140 3.959922 2.914122 4.860845 2.823337 4.316089 2.182758 5.018240 5.788983 1.094462 2.745659 6.992162 6.759783 8.029875 7.342157 9.200234 8.602592 8.196949 9.436009 3.752886 5.646869 2.360548 2.872901 4.975224 4.729131 3.061080 5.429854 4.829813 6.290627 5.401010 4.610457 1.763975 1.767719 0.000000 11.115129 4.879987 6.417442 7.202542 8.508934 4.311438 2.779302 5.064406 3.069010 4.409767 2.181256 4.973551 6.447323 2.804953 1.095298 7.437636 7.323525 8.153009 7.941194 9.215925 9.028875 8.373162 9.597839 2.790152 5.405484 3.521395 2.553262 4.515926 5.185563 3.058001 4.841390 4.898105 6.986115 6.471327 5.826893 3.176220 3.800242 2.594063 0.000000 12.392356 5.133822 6.469631 7.437561 8.497277 4.768826 3.485194 5.918640 4.299010 5.651526 2.182385 5.038289 7.239080 2.713573 1.094409 8.422053 7.224645 9.086213 9.095620 10.266580 10.276909 8.538498 10.795802 3.581084 6.239840 4.579368 4.101113 5.895373 6.485940 2.495506 4.991216 4.588915 7.551424 7.266012 6.070433 2.498055 3.739754 3.012191 1.767978 0.000000 11.184089 4.881415 5.579769 6.310030 7.743237 4.044266 2.768338 4.970849 3.756161 4.782910 2.187936 4.139837 6.439928 3.474196 1.094244 7.460777 6.582977 7.923135 8.235006 9.031186 9.310346 7.528472 9.653840 2.337042 5.027673 4.426489 3.579112 4.785569 5.769109 2.471453 3.767272 3.971197 6.766934 6.708921 5.755766 3.730935 4.341987 3.781272 1.770227 1.770491 0.000000 9.802416 3.047233 2.130422 3.234556 2.155176 3.494393 4.812379 4.381556 5.790606 5.752414 5.113349 2.848024 4.245925 5.510219 6.487994 5.525510 1.078480 5.860875 6.684942 7.205842 7.899602 3.157332 8.105331 5.286419 4.655129 5.765597 6.806518 6.492641 6.252922 4.465891 3.801557 2.678131 3.411435 4.464862 2.548257 5.977105 4.845166 6.390980 7.228891 6.958691 6.580310 0.000000 4.877074 5.084787 3.698194 2.750183 4.014398 4.351427 5.493944 3.219325 5.619494 4.318403 6.898396 4.378189 2.719655 7.748925 7.842051 2.151876 4.318820 1.084237 3.387056 2.142312 3.872423 2.998408 3.377796 5.366914 2.654276 6.104875 6.413654 4.371778 4.524766 6.916447 4.395196 5.415660 2.567331 3.741863 4.675949 8.704329 7.397046 8.067585 8.058352 8.827206 7.601795 5.260644 0.000000 4.876556 4.930515 6.075809 6.037071 6.616275 4.907129 5.555118 3.646631 4.616513 3.450189 6.880764 6.086173 2.745155 6.986018 7.897899 2.152078 6.420302 3.389175 1.084353 3.872297 2.142312 6.350176 3.376070 5.983627 4.227281 4.489116 5.271488 3.954969 2.548033 7.408782 6.489096 6.929242 3.614457 2.404862 4.680448 8.056449 6.497701 6.803130 7.675164 8.848536 8.175505 6.796500 4.288408 0.000000 2.872333 7.364821 6.154145 5.084933 6.217956 6.618333 7.553305 5.253731 7.368445 5.878014 9.050851 6.775986 4.681872 9.887349 9.840175 3.417295 6.728568 2.156726 3.870842 1.082872 3.405942 5.150350 2.154275 7.318858 4.678024 7.881087 7.977221 5.646082 5.811129 9.201639 6.643902 7.838758 4.781495 5.515211 6.964624 10.899212 9.580276 10.042242 9.885060 10.886033 9.549565 7.678704 2.474713 4.955140 0.000000 2.873695 7.257215 7.819752 7.402286 8.147427 6.995235 7.595756 5.524724 6.631070 5.269375 9.035064 7.987655 4.695557 9.297792 9.882328 3.416661 8.238939 3.871020 2.158714 3.406750 1.082821 7.611004 2.152925 7.781166 5.719698 6.702425 7.086700 5.326752 4.442417 9.575911 8.182736 8.952350 5.416819 4.708318 6.966277 10.385578 8.900486 9.052900 9.571879 10.900846 10.010870 8.803782 4.955231 2.472732 4.298695 0.000000 7.346287 5.710707 3.137395 2.101189 2.153428 5.251284 6.641477 4.937766 7.321762 6.425255 7.656350 4.489832 4.473703 8.533484 8.722508 4.646133 3.142370 3.909019 5.951336 4.762713 6.560415 1.078888 6.038196 6.562911 4.441153 7.710601 8.242443 6.670504 6.834909 7.243345 4.654858 5.169004 3.594738 5.341815 5.116089 9.267592 8.072709 9.176283 9.271558 9.511436 8.410527 4.170901 2.944846 6.681701 4.684752 7.615977 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3640369 0.1297665 0.1043783 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= 669 669 669 669 669 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 2105.8832369817 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 -0.0586511387 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 2098.8692116425 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 -0.0582757752 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 2108.2949468125 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 -0.0593319262 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 2105.2363373409 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 -0.0588159482 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 2108.2354922579 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 -0.0590643762 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 2106.9663593379 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 -0.0589780755 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 2106.5833932791 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 -0.0589720355 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 2106.0776644472 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 -0.0589325118 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 2105.9419042403 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 -0.0589200275 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 2105.9545131500 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 -0.0589230606 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 2106.0885089757 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 -0.0589367453 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 2106.1233099183 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 -0.0589405863 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 2106.1382758056 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 -0.0589423556 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= 1.35D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.25D-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 -1399.74695493829 -1400.01267646305 -0.265721524760 -1400.36160781507 -0.348931352021 -1400.37850656172 -0.016898746651 -1400.38912684335 -0.010620281634 -1400.38952085345 -0.000394010093 -1400.38957510829 -0.000054254841 -1400.38957787034 -0.000002762050 -1400.38957809508 -0.000000224739 -1400.38957813347 -0.000000038392 -1400.38957813538 -0.000000001908 -1400.38957813573 -0.000000000347 -1400.38957813587 -0.000000000148 -1400.38957813566 0.000000000209 -1400.38957814 14 1.395738973300e+03 -7.504991812485e+03 2.595735727486e+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. 1.72167068e+00 -8.89687491e-01 -3.78325032e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.012982976 0.007805458 -0.004519247 -0.002414887 -0.002168887 0.014221268 -0.011836036 0.001318843 0.001020858 0.008308648 0.008380124 -0.014307924 0.008291144 -0.010032756 0.009171478 0.000395925 0.001295103 -0.012665198 -0.003113415 0.000332096 -0.003182710 0.003616571 -0.000536427 -0.002085672 -0.001943988 0.004904537 0.001088759 0.001984780 0.005534173 -0.001643482 -0.001190380 -0.002576084 -0.000464989 -0.007333876 -0.000694518 -0.004113324 0.001954771 -0.002205242 0.004131079 -0.001414687 0.000854766 0.004659589 -0.003632330 0.000466578 -0.003041700 -0.001209102 -0.000991967 0.001400325 -0.013353429 -0.003408611 0.008582796 -0.000658422 -0.004949224 -0.002332032 -0.002661321 0.002491559 0.003369641 0.002738511 -0.002774555 -0.003390013 0.000311460 0.004604242 0.002308140 0.016733233 -0.003009312 -0.002891153 -0.006754401 -0.004005199 0.002056856 0.000342552 -0.000565823 0.000718084 -0.000440800 -0.000405738 0.001161945 0.000296804 -0.000784305 0.000811304 -0.001076153 0.000322409 -0.000411300 -0.000248440 -0.000080351 -0.001485288 0.000728631 -0.000141484 0.000801181 0.001062368 -0.000290116 0.000188141 0.000885850 0.001217950 -0.000207137 0.000291316 0.000302580 0.001698821 -0.001665446 -0.001583168 -0.000856125 -0.001361188 0.000223043 -0.000201405 0.001216266 -0.001154912 0.001115859 -0.001908145 -0.001084313 0.000244336 0.001996259 -0.000446433 0.000626653 -0.000036969 0.001600727 -0.000611094 0.000534908 0.001963168 0.000236959 -0.001744836 -0.000690008 0.001022380 0.000800022 -0.000909025 -0.001733057 -0.000453244 0.001251215 -0.000346825 -0.000433452 -0.000660891 0.000079844 -0.000948025 0.000176735 0.000578121 0.001085518 0.000005524 -0.000776187 0.000691401 0.001041592 0.000115303 0.000583058 0.000056926 -0.000143859 0.016733233 0.004144441 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.39397069616 -1400.39397236259 -0.000001666430 -1400.39397236744 -0.000000004845 -1400.39397238304 -0.000000015599 -1400.39397238391 -0.000000000873 -1400.39397238411 -0.000000000202 -1400.39397238414 -0.000000000024 -1400.39397238415 -0.000000000015 -1400.39397238 8 1.395095242450e+03 -7.490421670315e+03 2.588845716337e+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) PT151347.100S Sun Sep 5 00:38:32 2021 1.92727449e+00 -6.67683710e-01 -2.07624613e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.3939724 3.378E-9 6.252E-6 -4.1970216,-1.405811,5.6028326,0.6966409,3.5753328,5.4802221 C01 [X(C18H24Cl1N3O1)] -2.0493704 -0.0529707 -0.0239048 0.000011356 0.000003676 -0.000007348 -0.000001219 0.000019262 0.000028542 -0.000009700 -0.000003080 0.000012206 0.000006353 -0.000002923 0.000005374 0.000000423 -0.000001466 0.000004005 0.000010566 -0.000000807 -0.000037248 -0.000009152 -0.000002616 0.000007037 0.000000110 -0.000016270 0.000008150 0.000002125 0.000004210 -0.000008350 -0.000003049 0.000001374 0.000002325 -0.000000538 0.000001796 -0.000003667 0.000013821 0.000006330 0.000009983 -0.000007789 0.000008381 -0.000005499 0.000002024 0.000002821 -0.000004496 0.000002774 -0.000001871 0.000004538 0.000002519 0.000003107 -0.000000712 -0.000002271 0.000004588 -0.000000783 -0.000004670 -0.000002367 0.000000569 -0.000001754 -0.000003677 0.000000899 0.000006906 0.000000846 -0.000004542 0.000007188 0.000002607 -0.000004250 -0.000008956 -0.000000951 -0.000001126 -0.000013922 -0.000010182 0.000004494 0.000000152 0.000002251 -0.000001963 -0.000000191 0.000000948 -0.000000240 -0.000000404 0.000001115 0.000000297 -0.000001275 0.000001176 -0.000000452 0.000001441 -0.000000984 -0.000004005 0.000001314 0.000001242 -0.000002003 -0.000000185 0.000000387 0.000001228 -0.000005017 -0.000001889 -0.000002099 0.000000229 -0.000003027 -0.000002113 -0.000001984 -0.000001708 0.000004319 -0.000000470 -0.000000727 0.000000716 0.000002906 -0.000013570 -0.000007021 -0.000001463 0.000001527 0.000001424 0.000003874 0.000001430 0.000002898 0.000000764 0.000002947 -0.000000591 0.000000429 0.000001351 -0.000001540 -0.000001761 0.000001620 -0.000000599 -0.000000345 -0.000001709 -0.000000736 0.000000140 0.000001037 0.000005737 0.000000001 -0.000002066 -0.000000171 0.000000080 0.000001201 -0.000002706 -0.000000782 -0.000003574 -0.000000088 -0.000000419 -0.000000397 -0.000003019 -0.000000177 -0.000001366 0.000002627 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-BELVIS12 PAULAPLA Optimization ipconazole_RSR CONF157 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 CONF157 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/CONF157/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 1.4414 0.9651 1.3614 1.4613 1.3437 1.3221 1.3293 1.3617 1.5489 1.5642 1.5397 1.5349 1.5479 1.0976 1.5586 1.5429 1.092 1.5377 1.0927 1.0922 1.0929 1.0919 1.5359 1.5371 1.096 1.0887 1.0898 1.511 1.0937 1.0931 1.0946 1.0901 1.0945 1.0953 1.0944 1.0942 1.4009 1.3982 1.0785 1.3927 1.0842 1.3955 1.0844 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 21 109.7539 121.8995 109.3778 128.3648 102.7952 102.5945 107.8669 112.0297 109.4732 103.2442 110.3218 113.6147 102.7126 118.2339 104.1876 117.1578 106.7549 106.6216 105.7121 114.4251 106.724 113.1168 109.1278 107.4838 103.6294 109.959 112.4666 110.2287 112.9377 107.6074 106.0398 109.8555 111.6865 110.3482 111.9424 107.0019 114.7808 109.6618 107.7051 109.534 107.6459 107.2171 113.9576 106.9916 107.2218 110.152 109.4467 108.9181 112.2243 110.1959 109.174 108.4541 109.3959 107.2685 109.8226 112.2769 111.0502 108.1068 107.3772 108.0358 110.7945 110.9375 111.3905 107.6861 107.8977 107.9852 120.28 121.4397 118.268 110.4673 122.8021 126.7222 121.3506 119.4255 119.2235 121.3588 119.6623 118.9788 118.7705 120.6878 120.5415 118.7474 120.6382 120.6144 114.7634 121.7952 123.4382 119.1978 119.2981 121.5037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -169.3679 -56.4069 70.5652 173.9078 0.2395 -92.6333 29.3705 146.0915 79.7418 -158.2543 -41.5334 -0.4289 -179.4406 -173.5706 7.4176 0.0215 179.3893 0.4093 179.3729 -0.2678 -179.6239 78.5211 -52.1891 -170.265 -40.212 -170.9223 71.0018 -161.9483 67.3415 -50.7344 -93.0506 32.0976 150.8483 22.7506 147.8988 -93.3505 142.2417 -92.6101 26.1406 -69.7446 170.0104 50.2865 171.7024 51.4574 -68.2665 56.3269 -63.9181 176.3579 42.5103 -75.302 164.8018 173.8696 56.0573 -63.8389 -66.7774 175.4103 55.5141 83.0568 -153.1615 -36.8015 -40.7356 83.046 -160.5939 -160.1596 -36.3779 79.9821 3.101 -116.1409 125.2929 -122.8536 117.9045 -0.6616 117.5552 -1.6867 -120.2529 170.6191 49.6452 -67.9217 -68.2326 170.7935 53.2266 52.2984 -68.6755 173.7576 -28.096 90.8216 -150.1248 89.5285 -151.5539 -32.5003 -150.0737 -31.1561 87.8975 -175.4628 -55.1527 65.9232 60.6876 -179.0023 -57.9264 -55.5717 64.7384 -174.1857 -61.2597 179.1863 58.8596 65.542 -54.012 -174.3387 -177.9275 62.5185 -57.8081 -76.4123 102.2917 45.5595 -135.7365 162.2557 -19.0404 178.5238 -1.6802 -0.2207 179.5752 -178.4716 1.6385 0.2577 -179.6323 -0.0313 179.7997 -179.8276 0.0034 -0.0414 -179.9533 179.8492 -0.0626 -179.955 0.2586 0.2137 -179.5727 179.9909 -0.2229 -0.0972 179.689 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00208 0.00289 0.00328 0.00338 0.00363 0.00550 0.00612 0.00686 0.00887 0.01079 0.01642 0.01734 0.01752 0.01795 0.02065 0.02108 0.02261 0.02430 0.02581 0.02662 0.02861 0.02905 0.03676 0.03708 0.03834 0.03859 0.03950 0.04078 0.04210 0.04232 0.04330 0.04407 0.04473 0.04557 0.04563 0.04632 0.04730 0.04829 0.04846 0.05010 0.05092 0.05606 0.05696 0.05885 0.05943 0.06342 0.06758 0.07216 0.07363 0.07990 0.08502 0.08783 0.09423 0.11131 0.11143 0.11433 0.11742 0.11836 0.11921 0.12016 0.12081 0.12400 0.12572 0.12870 0.13424 0.14093 0.14323 0.14763 0.14960 0.15343 0.16757 0.16970 0.17692 0.17948 0.18619 0.18790 0.19273 0.19395 0.19549 0.19939 0.20647 0.21805 0.22396 0.22708 0.23589 0.24118 0.24798 0.25431 0.25881 0.26529 0.27631 0.27953 0.28334 0.29353 0.29368 0.30551 0.31658 0.31864 0.32254 0.32624 0.32761 0.32788 0.32842 0.32993 0.33021 0.33203 0.33222 0.33492 0.33661 0.33778 0.33962 0.33979 0.34195 0.34381 0.34960 0.35571 0.35695 0.35838 0.35994 0.36147 0.36309 0.37145 0.37452 0.40121 0.40831 0.41710 0.42294 0.44572 0.46106 0.46202 0.49021 0.50112 0.52042 0.55182 Angle between quadratic step and forces= 68.62 degrees. 1 2 0.00038550 0.00000019 0.00000017 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.34729 2.72382 1.82378 2.57274 2.76140 2.53919 2.49838 2.51211 2.57321 2.92696 2.95583 2.90953 2.90051 2.92502 2.07419 2.94533 2.91570 2.06357 2.90585 2.06490 2.06388 2.06524 2.06338 2.90244 2.90476 2.07119 2.05734 2.05935 2.85535 2.06671 2.06572 2.06851 2.05992 2.06823 2.06981 2.06813 2.06782 2.64733 2.64222 2.03803 2.63176 2.04891 2.63711 2.04913 2.62985 2.04633 2.62550 2.04623 2.03880 1.91557 2.12755 1.90900 2.24039 1.79412 1.79061 1.88263 1.95529 1.91067 1.80195 1.92548 1.98295 1.79267 2.06357 1.81842 2.04479 1.86322 1.86090 1.84502 1.99709 1.86268 1.97426 1.90464 1.87595 1.80867 1.91915 1.96291 1.92385 1.97113 1.87810 1.85074 1.91734 1.94930 1.92594 1.95376 1.86754 2.00330 1.91396 1.87981 1.91173 1.87877 1.87129 1.98893 1.86736 1.87137 1.92252 1.91020 1.90098 1.95868 1.92328 1.90545 1.89288 1.90932 1.87219 1.91677 1.95960 1.93819 1.88682 1.87409 1.88558 1.93373 1.93622 1.94413 1.87948 1.88317 1.88470 2.09928 2.11952 2.06417 1.92802 2.14330 2.21172 2.11797 2.08437 2.08084 2.11811 2.08850 2.07657 2.07294 2.10640 2.10385 2.07253 2.10553 2.10512 2.00300 2.12573 2.15440 2.08039 2.08214 2.12064 -2.95603 -0.98449 1.23160 3.03526 0.00418 -1.61676 0.51261 2.54978 1.39176 -2.76206 -0.72489 -0.00748 -3.13183 -3.02938 0.12946 0.00037 3.13093 0.00714 3.13065 -0.00467 -3.13503 1.37045 -0.91087 -2.97169 -0.70183 -2.98316 1.23922 -2.82653 1.17533 -0.88548 -1.62404 0.56021 2.63280 0.39707 2.58132 -1.62927 2.48259 -1.61635 0.45624 -1.21727 2.96724 0.87766 2.99677 0.89810 -1.19148 0.98309 -1.11558 3.07803 0.74195 -1.31427 2.87633 3.03460 0.97838 -1.11420 -1.16549 3.06149 0.96890 1.44961 -2.67317 -0.64231 -0.71097 1.44943 -2.80289 -2.79531 -0.63491 1.39595 0.05412 -2.02704 2.18677 -2.14420 2.05782 -0.01155 2.05173 -0.02944 -2.09881 2.97786 0.86647 -1.18546 -1.19088 2.98091 0.92898 0.91278 -1.19861 3.03264 -0.49037 1.58514 -2.62017 1.56257 -2.64511 -0.56724 -2.61928 -0.54378 1.53410 -3.06240 -0.96260 1.15058 1.05920 -3.12418 -1.01101 -0.96991 1.12990 -3.04011 -1.06918 3.12739 1.02729 1.14392 -0.94269 -3.04278 -3.10542 1.09115 -1.00894 -1.33365 1.78533 0.79516 -2.36905 2.83190 -0.33232 3.11583 -0.02933 -0.00385 3.13418 -3.11492 0.02860 0.00450 -3.13517 -0.00055 3.13810 -3.13858 0.00006 -0.00072 -3.14078 3.13896 -0.00109 -3.14081 0.00451 0.00373 -3.13413 3.14143 -0.00389 -0.00170 3.13616 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 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2.90053 2.92501 2.07419 2.94536 2.91566 2.06357 2.90583 2.06491 2.06388 2.06525 2.06339 2.90244 2.90474 2.07120 2.05735 2.05935 2.85535 2.06673 2.06570 2.06852 2.05992 2.06823 2.06982 2.06814 2.06782 2.64733 2.64222 2.03804 2.63177 2.04892 2.63712 2.04913 2.62984 2.04633 2.62549 2.04623 2.03881 1.91550 2.12754 1.90900 2.24042 1.79412 1.79061 1.88255 1.95517 1.91073 1.80203 1.92553 1.98297 1.79266 2.06356 1.81843 2.04480 1.86319 1.86092 1.84502 1.99703 1.86277 1.97424 1.90463 1.87598 1.80865 1.91914 1.96292 1.92386 1.97116 1.87809 1.85074 1.91732 1.94931 1.92592 1.95379 1.86754 2.00328 1.91396 1.87981 1.91174 1.87878 1.87130 1.98898 1.86739 1.87134 1.92248 1.91026 1.90092 1.95871 1.92327 1.90545 1.89288 1.90935 1.87214 1.91677 1.95960 1.93819 1.88682 1.87409 1.88558 1.93373 1.93624 1.94413 1.87947 1.88317 1.88469 2.09928 2.11952 2.06417 1.92802 2.14332 2.21170 2.11797 2.08437 2.08084 2.11811 2.08850 2.07657 2.07292 2.10640 2.10386 2.07252 2.10553 2.10514 2.00301 2.12572 2.15440 2.08038 2.08214 2.12066 -2.95789 -0.98637 1.22969 3.03540 0.00418 -1.61652 0.51286 2.54995 1.39216 -2.76165 -0.72456 -0.00747 -3.13182 -3.02951 0.12932 0.00036 3.13094 0.00713 3.13064 -0.00466 -3.13503 1.37046 -0.91086 -2.97171 -0.70169 -2.98301 1.23932 -2.82647 1.17539 -0.88546 -1.62420 0.55997 2.63262 0.39680 2.58097 -1.62956 2.48242 -1.61659 0.45606 -1.21713 2.96733 0.87782 2.99695 0.89823 -1.19128 0.98314 -1.11558 3.07809 0.74197 -1.31423 2.87638 3.03461 0.97841 -1.11416 -1.16546 3.06152 0.96895 1.44964 -2.67316 -0.64227 -0.71093 1.44946 -2.80285 -2.79525 -0.63486 1.39602 0.05443 -2.02670 2.18712 -2.14379 2.05827 -0.01109 2.05212 -0.02901 -2.09837 2.97795 0.86655 -1.18531 -1.19088 2.98091 0.92905 0.91278 -1.19863 3.03270 -0.49059 1.58488 -2.62042 1.56233 -2.64538 -0.56750 -2.61951 -0.54404 1.53384 -3.06236 -0.96256 1.15061 1.05925 -3.12413 -1.01097 -0.96988 1.12993 -3.04009 -1.06903 3.12755 1.02745 1.14405 -0.94256 -3.04266 -3.10528 1.09130 -1.00880 -1.33322 1.78578 0.79559 -2.36860 2.83228 -0.33190 3.11587 -0.02930 -0.00384 3.13418 -3.11495 0.02853 0.00449 -3.13522 -0.00055 3.13810 -3.13858 0.00007 -0.00072 -3.14080 3.13899 -0.00108 -3.14080 0.00451 0.00373 -3.13414 3.14143 -0.00388 -0.00168 3.13619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.002393 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.548952e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.1382758056 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 -0.0589423556 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.889652 0.000000 8.478329 3.033799 0.000000 7.625814 4.108774 1.361435 0.000000 8.582437 4.379302 2.195866 2.260589 0.000000 8.319851 1.441381 2.516545 3.367200 4.379074 0.000000 9.041176 2.417960 3.855566 4.645507 5.867273 1.548883 0.000000 6.784945 2.493086 3.054560 3.316244 4.605684 1.564160 2.440436 0.000000 8.383949 2.954645 4.880026 5.496341 6.687714 2.408574 1.534884 2.473504 0.000000 6.861463 3.261114 4.539910 4.812691 6.153189 2.489222 2.415106 1.558604 1.537710 0.000000 10.577611 2.977336 4.614621 5.635455 6.586428 2.657673 1.547855 3.904526 2.630691 3.873253 0.000000 8.897736 2.434699 1.461267 2.468066 3.615739 1.539658 2.534954 2.597417 3.781553 3.789937 3.218112 0.000000 6.073370 2.846321 3.331711 3.438708 4.126732 2.612104 3.791235 1.542923 3.630043 2.588077 5.117679 3.477149 0.000000 11.172315 3.122353 5.509368 6.641215 7.218315 3.449424 2.597652 4.633863 3.047702 4.443722 1.535906 4.281059 5.560999 0.000000 11.318319 4.473485 5.761031 6.635652 7.853492 3.912802 2.521847 4.932530 3.336225 4.618860 1.537131 4.302668 6.312497 2.510096 0.000000 4.562740 4.343965 4.404041 4.066911 4.918954 3.942057 4.938273 2.535204 4.540505 3.155493 6.385635 4.690382 1.510984 6.891565 7.426411 0.000000 8.990793 3.269566 1.343679 2.207467 1.329349 3.330259 4.758914 3.929142 5.707354 5.422753 5.331176 2.525491 3.766505 5.946609 6.627965 4.886181 0.000000 4.027158 5.241237 4.453902 3.699295 4.786589 4.609619 5.651065 3.246075 5.479164 4.048858 7.124041 4.968891 2.525917 7.844133 8.069114 1.400907 5.020329 0.000000 4.028932 5.154958 5.729765 5.463187 6.195234 4.909666 5.682087 3.487529 4.924112 3.549510 7.112015 5.888544 2.538106 7.429188 8.097437 1.398204 6.149541 2.402672 0.000000 2.734826 6.591756 5.780304 4.891421 5.962295 5.936030 6.859868 4.498401 6.544355 5.035842 8.371124 6.301548 3.815328 9.098350 9.219318 2.435606 6.335922 1.392669 2.787983 0.000000 2.734305 6.525162 6.823614 6.345795 7.155499 6.176389 6.887655 4.679283 6.084323 4.641431 8.362883 7.058518 3.825733 8.741811 9.246192 2.435810 7.274259 2.788205 1.395498 2.426466 0.000000 7.713156 4.724112 2.097302 1.322088 1.361685 4.316302 5.734756 4.224213 6.507770 5.765170 6.666784 3.502785 3.884470 7.513422 7.784489 4.389352 2.100181 3.936919 5.747521 5.030836 6.560500 0.000000 1.771309 7.122382 6.824035 6.087764 7.036812 6.590818 7.384779 5.071167 6.786928 5.265412 8.907239 7.213652 4.302117 9.479285 9.738766 2.791431 7.333611 2.396221 2.396392 1.391655 1.389356 6.240062 0.000000 8.932874 3.316661 3.946523 4.509962 6.084156 2.106456 1.097612 2.670539 2.128837 2.645656 2.138358 2.609015 4.184778 3.476770 2.531745 5.129705 5.061625 5.610841 5.948059 6.738449 7.026140 5.733530 7.354893 0.000000 6.513519 3.342370 2.900675 2.781042 4.521313 2.149901 2.922075 1.091996 3.184464 2.176489 4.388168 2.580849 2.141368 5.370022 5.222654 2.687979 3.997157 2.903374 3.805190 4.094231 4.784078 3.842929 4.880622 2.735359 0.000000 8.735979 2.735365 5.237946 5.989624 6.846968 2.758079 2.166759 2.962144 1.092696 2.172669 2.864779 4.238771 3.750761 2.707752 3.782275 4.768023 5.841782 5.888377 5.005728 6.977861 6.245396 6.858526 7.111217 3.042854 3.884609 0.000000 8.826293 3.994912 5.816753 6.375260 7.709220 3.391595 2.197700 3.405606 1.092158 2.205992 2.959498 4.626951 4.611931 3.361069 3.154587 5.351067 6.719711 6.232455 5.598652 7.178895 6.632028 7.457807 7.337076 2.463509 3.942980 1.763174 0.000000 6.604633 4.211946 5.006180 5.063410 6.700220 3.197808 2.917975 2.186487 2.174319 1.092880 4.374241 4.240801 3.296153 5.150319 4.814392 3.503950 6.045450 4.109579 3.864344 4.907509 4.703077 6.112732 5.148896 2.732143 2.287825 3.036162 2.406051 0.000000 6.376997 3.707162 5.230944 5.453927 6.575711 3.279226 3.345879 2.208898 2.193535 1.091895 4.698606 4.657748 2.599541 4.992826 5.495996 2.891954 5.951702 4.008242 2.867048 4.855895 3.958364 6.244297 4.814553 3.712145 2.920722 2.392542 2.754276 1.756268 0.000000 10.965220 2.998167 4.122721 5.246784 6.046786 2.739183 2.151512 4.200375 3.508637 4.535652 1.096029 2.782745 5.327370 2.140298 2.135742 6.670448 4.752602 7.290626 7.554227 8.594826 8.823916 6.219433 9.267812 2.575455 4.570982 3.734743 3.971355 5.045054 5.403408 0.000000 8.852754 3.371067 2.061643 2.562562 4.229052 2.170428 2.705502 2.875555 3.970865 3.901378 3.460665 1.088696 3.990324 4.773555 4.193759 4.973633 3.325892 5.049278 6.183730 6.278838 7.233190 3.801820 7.253480 2.315295 2.487872 4.659248 4.639143 4.069433 4.885141 3.093583 0.000000 9.962208 2.607054 2.065387 3.268499 3.966654 2.162252 2.831211 3.527819 4.238471 4.573013 2.951129 1.089759 4.356684 3.927082 4.058168 5.671900 2.721207 6.016196 6.828517 7.364462 8.050346 4.132959 8.262418 3.034647 3.639904 4.563577 5.028142 5.086338 5.434148 2.193983 1.772609 0.000000 6.508990 2.877988 2.656158 2.760452 3.066518 2.789193 4.224309 2.177566 4.397069 3.525072 5.407179 3.219953 1.093654 5.887048 6.690123 2.127282 2.846038 2.711845 3.310851 4.062232 4.490588 2.951767 4.767892 4.604414 2.533151 4.496299 5.429715 4.200497 3.668227 5.397356 3.853065 4.039383 0.000000 6.530758 2.660819 4.013427 4.359735 4.685884 2.912894 3.949894 2.164127 3.556569 2.769173 5.125957 4.032246 1.093131 5.260647 6.402809 2.138936 4.228082 3.400176 2.634009 4.562799 4.021191 4.704459 4.787755 4.576072 3.043336 3.357142 4.552915 3.683902 2.490184 5.425826 4.694294 4.742717 1.760904 0.000000 8.529994 0.965103 2.792907 3.788979 3.693477 1.987290 3.265017 2.648128 3.697529 3.672539 3.920356 2.693870 2.482408 4.040796 5.411173 3.976698 2.732018 4.843500 4.842809 6.201248 6.203258 4.162229 6.760813 4.057345 3.446509 3.456540 4.776550 4.628370 3.968228 3.835406 3.699557 2.969189 2.246238 2.282917 0.000000 12.252894 3.976676 6.174609 7.374818 7.837269 4.359777 3.528885 5.651200 4.105582 5.519150 2.167349 4.954371 6.571245 1.094608 2.749526 7.937840 6.527671 8.859150 8.506203 10.135265 9.827476 8.220081 10.553035 4.283660 6.333700 3.782221 4.308260 6.183049 6.085979 2.439214 5.425435 4.394352 6.810917 6.271575 4.847546 0.000000 10.850458 2.452377 5.140213 6.325019 6.611723 3.211401 2.849844 4.393642 3.220375 4.405336 2.194673 4.117845 5.050200 1.090061 3.479227 6.449806 5.372018 7.469606 6.982407 8.756825 8.343367 7.046035 9.123104 3.879851 5.246986 2.642737 3.804248 5.278038 4.820865 2.532554 4.825413 3.783690 5.290793 4.624830 3.266368 1.768633 0.000000 11.072423 3.705030 6.257266 7.290068 7.982140 3.959922 2.914122 4.860845 2.823337 4.316089 2.182758 5.018240 5.788983 1.094462 2.745659 6.992162 6.759783 8.029875 7.342157 9.200234 8.602592 8.196949 9.436009 3.752886 5.646869 2.360548 2.872901 4.975224 4.729131 3.061080 5.429854 4.829813 6.290627 5.401010 4.610457 1.763975 1.767719 0.000000 11.115129 4.879987 6.417442 7.202542 8.508934 4.311438 2.779302 5.064406 3.069010 4.409767 2.181256 4.973551 6.447323 2.804953 1.095298 7.437636 7.323525 8.153009 7.941194 9.215925 9.028875 8.373162 9.597839 2.790152 5.405484 3.521395 2.553262 4.515926 5.185563 3.058001 4.841390 4.898105 6.986115 6.471327 5.826893 3.176220 3.800242 2.594063 0.000000 12.392356 5.133822 6.469631 7.437561 8.497277 4.768826 3.485194 5.918640 4.299010 5.651526 2.182385 5.038289 7.239080 2.713573 1.094409 8.422053 7.224645 9.086213 9.095620 10.266580 10.276909 8.538498 10.795802 3.581084 6.239840 4.579368 4.101113 5.895373 6.485940 2.495506 4.991216 4.588915 7.551424 7.266012 6.070433 2.498055 3.739754 3.012191 1.767978 0.000000 11.184089 4.881415 5.579769 6.310030 7.743237 4.044266 2.768338 4.970849 3.756161 4.782910 2.187936 4.139837 6.439928 3.474196 1.094244 7.460777 6.582977 7.923135 8.235006 9.031186 9.310346 7.528472 9.653840 2.337042 5.027673 4.426489 3.579112 4.785569 5.769109 2.471453 3.767272 3.971197 6.766934 6.708921 5.755766 3.730935 4.341987 3.781272 1.770227 1.770491 0.000000 9.802416 3.047233 2.130422 3.234556 2.155176 3.494393 4.812379 4.381556 5.790606 5.752414 5.113349 2.848024 4.245925 5.510219 6.487994 5.525510 1.078480 5.860875 6.684942 7.205842 7.899602 3.157332 8.105331 5.286419 4.655129 5.765597 6.806518 6.492641 6.252922 4.465891 3.801557 2.678131 3.411435 4.464862 2.548257 5.977105 4.845166 6.390980 7.228891 6.958691 6.580310 0.000000 4.877074 5.084787 3.698194 2.750183 4.014398 4.351427 5.493944 3.219325 5.619494 4.318403 6.898396 4.378189 2.719655 7.748925 7.842051 2.151876 4.318820 1.084237 3.387056 2.142312 3.872423 2.998408 3.377796 5.366914 2.654276 6.104875 6.413654 4.371778 4.524766 6.916447 4.395196 5.415660 2.567331 3.741863 4.675949 8.704329 7.397046 8.067585 8.058352 8.827206 7.601795 5.260644 0.000000 4.876556 4.930515 6.075809 6.037071 6.616275 4.907129 5.555118 3.646631 4.616513 3.450189 6.880764 6.086173 2.745155 6.986018 7.897899 2.152078 6.420302 3.389175 1.084353 3.872297 2.142312 6.350176 3.376070 5.983627 4.227281 4.489116 5.271488 3.954969 2.548033 7.408782 6.489096 6.929242 3.614457 2.404862 4.680448 8.056449 6.497701 6.803130 7.675164 8.848536 8.175505 6.796500 4.288408 0.000000 2.872333 7.364821 6.154145 5.084933 6.217956 6.618333 7.553305 5.253731 7.368445 5.878014 9.050851 6.775986 4.681872 9.887349 9.840175 3.417295 6.728568 2.156726 3.870842 1.082872 3.405942 5.150350 2.154275 7.318858 4.678024 7.881087 7.977221 5.646082 5.811129 9.201639 6.643902 7.838758 4.781495 5.515211 6.964624 10.899212 9.580276 10.042242 9.885060 10.886033 9.549565 7.678704 2.474713 4.955140 0.000000 2.873695 7.257215 7.819752 7.402286 8.147427 6.995235 7.595756 5.524724 6.631070 5.269375 9.035064 7.987655 4.695557 9.297792 9.882328 3.416661 8.238939 3.871020 2.158714 3.406750 1.082821 7.611004 2.152925 7.781166 5.719698 6.702425 7.086700 5.326752 4.442417 9.575911 8.182736 8.952350 5.416819 4.708318 6.966277 10.385578 8.900486 9.052900 9.571879 10.900846 10.010870 8.803782 4.955231 2.472732 4.298695 0.000000 7.346287 5.710707 3.137395 2.101189 2.153428 5.251284 6.641477 4.937766 7.321762 6.425255 7.656350 4.489832 4.473703 8.533484 8.722508 4.646133 3.142370 3.909019 5.951336 4.762713 6.560415 1.078888 6.038196 6.562911 4.441153 7.710601 8.242443 6.670504 6.834909 7.243345 4.654858 5.169004 3.594738 5.341815 5.116089 9.267592 8.072709 9.176283 9.271558 9.511436 8.410527 4.170901 2.944846 6.681701 4.684752 7.615977 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3640369 0.1297665 0.1043783 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= 1.35D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.25D-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 -1400.39397238419 -1400.39397238 1 1.395095240369e+03 -7.490421672144e+03 2.588845720248e+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= 2.45D+02 6.91D+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= 3.22D+01 1.04D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 2.53D-01 5.28D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.05D-03 3.22D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.37D-06 2.46D-04. 119 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 6.67D-09 1.02D-05. 37 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 9.43D-12 2.96D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 9.65D-15 8.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 864 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.546 -2.107 332.866 26.345 -11.895 310.366 394.622 0.887 340.128 30.785 -13.835 329.059 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148037.100S Sun Sep 5 02:23:37 2021 1.92727421e+00 -6.67683908e-01 -2.07624951e-01 3.94545707e+02 -2.10720712e+00 3.32866112e+02 2.63450649e+01 -1.18946425e+01 3.10366176e+02 -9.1884 -0.0009 0.0005 0.0015 4.4199 8.0540 30.4419 34.7952 39.8437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 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AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 5-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24ClN3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/water/CONF157/ #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 CONF157 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 2106.1382758056 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 -0.0589423556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.889652 0.000000 8.478329 3.033799 0.000000 7.625814 4.108774 1.361435 0.000000 8.582437 4.379302 2.195866 2.260589 0.000000 8.319851 1.441381 2.516545 3.367200 4.379074 0.000000 9.041176 2.417960 3.855566 4.645507 5.867273 1.548883 0.000000 6.784945 2.493086 3.054560 3.316244 4.605684 1.564160 2.440436 0.000000 8.383949 2.954645 4.880026 5.496341 6.687714 2.408574 1.534884 2.473504 0.000000 6.861463 3.261114 4.539910 4.812691 6.153189 2.489222 2.415106 1.558604 1.537710 0.000000 10.577611 2.977336 4.614621 5.635455 6.586428 2.657673 1.547855 3.904526 2.630691 3.873253 0.000000 8.897736 2.434699 1.461267 2.468066 3.615739 1.539658 2.534954 2.597417 3.781553 3.789937 3.218112 0.000000 6.073370 2.846321 3.331711 3.438708 4.126732 2.612104 3.791235 1.542923 3.630043 2.588077 5.117679 3.477149 0.000000 11.172315 3.122353 5.509368 6.641215 7.218315 3.449424 2.597652 4.633863 3.047702 4.443722 1.535906 4.281059 5.560999 0.000000 11.318319 4.473485 5.761031 6.635652 7.853492 3.912802 2.521847 4.932530 3.336225 4.618860 1.537131 4.302668 6.312497 2.510096 0.000000 4.562740 4.343965 4.404041 4.066911 4.918954 3.942057 4.938273 2.535204 4.540505 3.155493 6.385635 4.690382 1.510984 6.891565 7.426411 0.000000 8.990793 3.269566 1.343679 2.207467 1.329349 3.330259 4.758914 3.929142 5.707354 5.422753 5.331176 2.525491 3.766505 5.946609 6.627965 4.886181 0.000000 4.027158 5.241237 4.453902 3.699295 4.786589 4.609619 5.651065 3.246075 5.479164 4.048858 7.124041 4.968891 2.525917 7.844133 8.069114 1.400907 5.020329 0.000000 4.028932 5.154958 5.729765 5.463187 6.195234 4.909666 5.682087 3.487529 4.924112 3.549510 7.112015 5.888544 2.538106 7.429188 8.097437 1.398204 6.149541 2.402672 0.000000 2.734826 6.591756 5.780304 4.891421 5.962295 5.936030 6.859868 4.498401 6.544355 5.035842 8.371124 6.301548 3.815328 9.098350 9.219318 2.435606 6.335922 1.392669 2.787983 0.000000 2.734305 6.525162 6.823614 6.345795 7.155499 6.176389 6.887655 4.679283 6.084323 4.641431 8.362883 7.058518 3.825733 8.741811 9.246192 2.435810 7.274259 2.788205 1.395498 2.426466 0.000000 7.713156 4.724112 2.097302 1.322088 1.361685 4.316302 5.734756 4.224213 6.507770 5.765170 6.666784 3.502785 3.884470 7.513422 7.784489 4.389352 2.100181 3.936919 5.747521 5.030836 6.560500 0.000000 1.771309 7.122382 6.824035 6.087764 7.036812 6.590818 7.384779 5.071167 6.786928 5.265412 8.907239 7.213652 4.302117 9.479285 9.738766 2.791431 7.333611 2.396221 2.396392 1.391655 1.389356 6.240062 0.000000 8.932874 3.316661 3.946523 4.509962 6.084156 2.106456 1.097612 2.670539 2.128837 2.645656 2.138358 2.609015 4.184778 3.476770 2.531745 5.129705 5.061625 5.610841 5.948059 6.738449 7.026140 5.733530 7.354893 0.000000 6.513519 3.342370 2.900675 2.781042 4.521313 2.149901 2.922075 1.091996 3.184464 2.176489 4.388168 2.580849 2.141368 5.370022 5.222654 2.687979 3.997157 2.903374 3.805190 4.094231 4.784078 3.842929 4.880622 2.735359 0.000000 8.735979 2.735365 5.237946 5.989624 6.846968 2.758079 2.166759 2.962144 1.092696 2.172669 2.864779 4.238771 3.750761 2.707752 3.782275 4.768023 5.841782 5.888377 5.005728 6.977861 6.245396 6.858526 7.111217 3.042854 3.884609 0.000000 8.826293 3.994912 5.816753 6.375260 7.709220 3.391595 2.197700 3.405606 1.092158 2.205992 2.959498 4.626951 4.611931 3.361069 3.154587 5.351067 6.719711 6.232455 5.598652 7.178895 6.632028 7.457807 7.337076 2.463509 3.942980 1.763174 0.000000 6.604633 4.211946 5.006180 5.063410 6.700220 3.197808 2.917975 2.186487 2.174319 1.092880 4.374241 4.240801 3.296153 5.150319 4.814392 3.503950 6.045450 4.109579 3.864344 4.907509 4.703077 6.112732 5.148896 2.732143 2.287825 3.036162 2.406051 0.000000 6.376997 3.707162 5.230944 5.453927 6.575711 3.279226 3.345879 2.208898 2.193535 1.091895 4.698606 4.657748 2.599541 4.992826 5.495996 2.891954 5.951702 4.008242 2.867048 4.855895 3.958364 6.244297 4.814553 3.712145 2.920722 2.392542 2.754276 1.756268 0.000000 10.965220 2.998167 4.122721 5.246784 6.046786 2.739183 2.151512 4.200375 3.508637 4.535652 1.096029 2.782745 5.327370 2.140298 2.135742 6.670448 4.752602 7.290626 7.554227 8.594826 8.823916 6.219433 9.267812 2.575455 4.570982 3.734743 3.971355 5.045054 5.403408 0.000000 8.852754 3.371067 2.061643 2.562562 4.229052 2.170428 2.705502 2.875555 3.970865 3.901378 3.460665 1.088696 3.990324 4.773555 4.193759 4.973633 3.325892 5.049278 6.183730 6.278838 7.233190 3.801820 7.253480 2.315295 2.487872 4.659248 4.639143 4.069433 4.885141 3.093583 0.000000 9.962208 2.607054 2.065387 3.268499 3.966654 2.162252 2.831211 3.527819 4.238471 4.573013 2.951129 1.089759 4.356684 3.927082 4.058168 5.671900 2.721207 6.016196 6.828517 7.364462 8.050346 4.132959 8.262418 3.034647 3.639904 4.563577 5.028142 5.086338 5.434148 2.193983 1.772609 0.000000 6.508990 2.877988 2.656158 2.760452 3.066518 2.789193 4.224309 2.177566 4.397069 3.525072 5.407179 3.219953 1.093654 5.887048 6.690123 2.127282 2.846038 2.711845 3.310851 4.062232 4.490588 2.951767 4.767892 4.604414 2.533151 4.496299 5.429715 4.200497 3.668227 5.397356 3.853065 4.039383 0.000000 6.530758 2.660819 4.013427 4.359735 4.685884 2.912894 3.949894 2.164127 3.556569 2.769173 5.125957 4.032246 1.093131 5.260647 6.402809 2.138936 4.228082 3.400176 2.634009 4.562799 4.021191 4.704459 4.787755 4.576072 3.043336 3.357142 4.552915 3.683902 2.490184 5.425826 4.694294 4.742717 1.760904 0.000000 8.529994 0.965103 2.792907 3.788979 3.693477 1.987290 3.265017 2.648128 3.697529 3.672539 3.920356 2.693870 2.482408 4.040796 5.411173 3.976698 2.732018 4.843500 4.842809 6.201248 6.203258 4.162229 6.760813 4.057345 3.446509 3.456540 4.776550 4.628370 3.968228 3.835406 3.699557 2.969189 2.246238 2.282917 0.000000 12.252894 3.976676 6.174609 7.374818 7.837269 4.359777 3.528885 5.651200 4.105582 5.519150 2.167349 4.954371 6.571245 1.094608 2.749526 7.937840 6.527671 8.859150 8.506203 10.135265 9.827476 8.220081 10.553035 4.283660 6.333700 3.782221 4.308260 6.183049 6.085979 2.439214 5.425435 4.394352 6.810917 6.271575 4.847546 0.000000 10.850458 2.452377 5.140213 6.325019 6.611723 3.211401 2.849844 4.393642 3.220375 4.405336 2.194673 4.117845 5.050200 1.090061 3.479227 6.449806 5.372018 7.469606 6.982407 8.756825 8.343367 7.046035 9.123104 3.879851 5.246986 2.642737 3.804248 5.278038 4.820865 2.532554 4.825413 3.783690 5.290793 4.624830 3.266368 1.768633 0.000000 11.072423 3.705030 6.257266 7.290068 7.982140 3.959922 2.914122 4.860845 2.823337 4.316089 2.182758 5.018240 5.788983 1.094462 2.745659 6.992162 6.759783 8.029875 7.342157 9.200234 8.602592 8.196949 9.436009 3.752886 5.646869 2.360548 2.872901 4.975224 4.729131 3.061080 5.429854 4.829813 6.290627 5.401010 4.610457 1.763975 1.767719 0.000000 11.115129 4.879987 6.417442 7.202542 8.508934 4.311438 2.779302 5.064406 3.069010 4.409767 2.181256 4.973551 6.447323 2.804953 1.095298 7.437636 7.323525 8.153009 7.941194 9.215925 9.028875 8.373162 9.597839 2.790152 5.405484 3.521395 2.553262 4.515926 5.185563 3.058001 4.841390 4.898105 6.986115 6.471327 5.826893 3.176220 3.800242 2.594063 0.000000 12.392356 5.133822 6.469631 7.437561 8.497277 4.768826 3.485194 5.918640 4.299010 5.651526 2.182385 5.038289 7.239080 2.713573 1.094409 8.422053 7.224645 9.086213 9.095620 10.266580 10.276909 8.538498 10.795802 3.581084 6.239840 4.579368 4.101113 5.895373 6.485940 2.495506 4.991216 4.588915 7.551424 7.266012 6.070433 2.498055 3.739754 3.012191 1.767978 0.000000 11.184089 4.881415 5.579769 6.310030 7.743237 4.044266 2.768338 4.970849 3.756161 4.782910 2.187936 4.139837 6.439928 3.474196 1.094244 7.460777 6.582977 7.923135 8.235006 9.031186 9.310346 7.528472 9.653840 2.337042 5.027673 4.426489 3.579112 4.785569 5.769109 2.471453 3.767272 3.971197 6.766934 6.708921 5.755766 3.730935 4.341987 3.781272 1.770227 1.770491 0.000000 9.802416 3.047233 2.130422 3.234556 2.155176 3.494393 4.812379 4.381556 5.790606 5.752414 5.113349 2.848024 4.245925 5.510219 6.487994 5.525510 1.078480 5.860875 6.684942 7.205842 7.899602 3.157332 8.105331 5.286419 4.655129 5.765597 6.806518 6.492641 6.252922 4.465891 3.801557 2.678131 3.411435 4.464862 2.548257 5.977105 4.845166 6.390980 7.228891 6.958691 6.580310 0.000000 4.877074 5.084787 3.698194 2.750183 4.014398 4.351427 5.493944 3.219325 5.619494 4.318403 6.898396 4.378189 2.719655 7.748925 7.842051 2.151876 4.318820 1.084237 3.387056 2.142312 3.872423 2.998408 3.377796 5.366914 2.654276 6.104875 6.413654 4.371778 4.524766 6.916447 4.395196 5.415660 2.567331 3.741863 4.675949 8.704329 7.397046 8.067585 8.058352 8.827206 7.601795 5.260644 0.000000 4.876556 4.930515 6.075809 6.037071 6.616275 4.907129 5.555118 3.646631 4.616513 3.450189 6.880764 6.086173 2.745155 6.986018 7.897899 2.152078 6.420302 3.389175 1.084353 3.872297 2.142312 6.350176 3.376070 5.983627 4.227281 4.489116 5.271488 3.954969 2.548033 7.408782 6.489096 6.929242 3.614457 2.404862 4.680448 8.056449 6.497701 6.803130 7.675164 8.848536 8.175505 6.796500 4.288408 0.000000 2.872333 7.364821 6.154145 5.084933 6.217956 6.618333 7.553305 5.253731 7.368445 5.878014 9.050851 6.775986 4.681872 9.887349 9.840175 3.417295 6.728568 2.156726 3.870842 1.082872 3.405942 5.150350 2.154275 7.318858 4.678024 7.881087 7.977221 5.646082 5.811129 9.201639 6.643902 7.838758 4.781495 5.515211 6.964624 10.899212 9.580276 10.042242 9.885060 10.886033 9.549565 7.678704 2.474713 4.955140 0.000000 2.873695 7.257215 7.819752 7.402286 8.147427 6.995235 7.595756 5.524724 6.631070 5.269375 9.035064 7.987655 4.695557 9.297792 9.882328 3.416661 8.238939 3.871020 2.158714 3.406750 1.082821 7.611004 2.152925 7.781166 5.719698 6.702425 7.086700 5.326752 4.442417 9.575911 8.182736 8.952350 5.416819 4.708318 6.966277 10.385578 8.900486 9.052900 9.571879 10.900846 10.010870 8.803782 4.955231 2.472732 4.298695 0.000000 7.346287 5.710707 3.137395 2.101189 2.153428 5.251284 6.641477 4.937766 7.321762 6.425255 7.656350 4.489832 4.473703 8.533484 8.722508 4.646133 3.142370 3.909019 5.951336 4.762713 6.560415 1.078888 6.038196 6.562911 4.441153 7.710601 8.242443 6.670504 6.834909 7.243345 4.654858 5.169004 3.594738 5.341815 5.116089 9.267592 8.072709 9.176283 9.271558 9.511436 8.410527 4.170901 2.944846 6.681701 4.684752 7.615977 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3640369 0.1297665 0.1043783 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= 1.35D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.25D-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 -1400.39397238432 -1400.39397238 1 1.395095243036e+03 -7.490421671799e+03 2.588845717236e+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. PT1736.300S Sun Sep 5 02:25:05 2021 GINC-BELVIS12 PAULAPLA 05-Sep-2021 0 Wavefunction ipconazole_RSR CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3939724 RMSD=5.839e-09 Dipole=-2.0493705,-0.0529711,-0.0239044 Quadrupole=-4.197022,-1.405809,5.602831,0.6966419,3.5753331,5.4802189 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3263272044 3.090308681 -1.1236836978 0 -2.1241841813 -0.8983919629 1.6342249149 0 -0.6895867791 -2.8163273278 -0.2278679539 0 0.4045796065 -2.7338952638 -1.0337905774 0 0.8642237465 -3.9865434316 0.7910008907 0 -1.9621378102 -0.6913151158 0.2170304293 0 -3.1753370475 0.1303957311 -0.2849423355 0 -0.7438068109 0.2352785056 -0.1049783227 0 -2.8179542017 1.5590184924 0.1477050826 0 -1.324110328 1.6789138764 -0.1966874731 0 -4.5964755522 -0.3773593824 0.0591600299 0 -1.9066044607 -2.0538721266 -0.497742695 0 0.4290963593 0.1159811942 0.8903497974 0 -5.1025143374 0.0213621943 1.4534177488 0 -5.5914866634 0.1083484417 -1.0070543122 0 1.6593809208 0.8531198582 0.4148498861 0 -0.3931919758 -3.5594651041 0.8516554251 0 2.464553697 0.3070093862 -0.5931183298 0 2.0116382078 2.0996540458 0.9411981028 0 3.586206527 0.9812061791 -1.0694385411 0 3.1306554036 2.7933417435 0.4785837345 0 1.3042063327 -3.4489965077 -0.3801711533 0 3.9028556506 2.2223619655 -0.5254076719 0 -3.0871641879 0.0995843527 -1.3785732185 0 -0.3722959526 -0.0641006871 -1.087224144 0 -2.9676776467 1.6711758278 1.2242685694 0 -3.4316078284 2.3120903143 -0.351414865 0 -1.1978120536 2.0660113434 -1.2108821753 0 -0.8045710348 2.3659995223 0.4743025364 0 -4.5796494499 -1.472260092 0.0123839583 0 -1.9620557364 -1.9143007131 -1.5760300322 0 -2.7488986428 -2.666433161 -0.1769884451 0 0.6916157006 -0.9350539849 1.0403060471 0 0.1191661802 0.5145520335 1.8598960851 0 -1.3101834678 -1.2594939842 2.0062897364 0 -6.0748510568 -0.4443996196 1.6426104453 0 -4.4193459981 -0.2871919506 2.2448147003 0 -5.2391712703 1.1047593398 1.5270491055 0 -5.6269964349 1.2026884109 -1.0359894825 0 -6.6023058885 -0.2515260869 -0.7914950622 0 -5.3123186365 -0.2455323433 -2.0041516199 0 -1.109522105 -3.7717289989 1.6294311496 0 2.2126598532 -0.6617518713 -1.0097961065 0 1.4077030632 2.5406855087 1.7264213527 0 4.2029535103 0.5475702517 -1.8467388781 0 3.3931667392 3.7577557208 0.8951100995 0 2.302096766 -3.5949148655 -0.7634761962 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/CONF157/ #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 CONF157 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 2106.1382758056 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 -0.0589423556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.889652 0.000000 8.478329 3.033799 0.000000 7.625814 4.108774 1.361435 0.000000 8.582437 4.379302 2.195866 2.260589 0.000000 8.319851 1.441381 2.516545 3.367200 4.379074 0.000000 9.041176 2.417960 3.855566 4.645507 5.867273 1.548883 0.000000 6.784945 2.493086 3.054560 3.316244 4.605684 1.564160 2.440436 0.000000 8.383949 2.954645 4.880026 5.496341 6.687714 2.408574 1.534884 2.473504 0.000000 6.861463 3.261114 4.539910 4.812691 6.153189 2.489222 2.415106 1.558604 1.537710 0.000000 10.577611 2.977336 4.614621 5.635455 6.586428 2.657673 1.547855 3.904526 2.630691 3.873253 0.000000 8.897736 2.434699 1.461267 2.468066 3.615739 1.539658 2.534954 2.597417 3.781553 3.789937 3.218112 0.000000 6.073370 2.846321 3.331711 3.438708 4.126732 2.612104 3.791235 1.542923 3.630043 2.588077 5.117679 3.477149 0.000000 11.172315 3.122353 5.509368 6.641215 7.218315 3.449424 2.597652 4.633863 3.047702 4.443722 1.535906 4.281059 5.560999 0.000000 11.318319 4.473485 5.761031 6.635652 7.853492 3.912802 2.521847 4.932530 3.336225 4.618860 1.537131 4.302668 6.312497 2.510096 0.000000 4.562740 4.343965 4.404041 4.066911 4.918954 3.942057 4.938273 2.535204 4.540505 3.155493 6.385635 4.690382 1.510984 6.891565 7.426411 0.000000 8.990793 3.269566 1.343679 2.207467 1.329349 3.330259 4.758914 3.929142 5.707354 5.422753 5.331176 2.525491 3.766505 5.946609 6.627965 4.886181 0.000000 4.027158 5.241237 4.453902 3.699295 4.786589 4.609619 5.651065 3.246075 5.479164 4.048858 7.124041 4.968891 2.525917 7.844133 8.069114 1.400907 5.020329 0.000000 4.028932 5.154958 5.729765 5.463187 6.195234 4.909666 5.682087 3.487529 4.924112 3.549510 7.112015 5.888544 2.538106 7.429188 8.097437 1.398204 6.149541 2.402672 0.000000 2.734826 6.591756 5.780304 4.891421 5.962295 5.936030 6.859868 4.498401 6.544355 5.035842 8.371124 6.301548 3.815328 9.098350 9.219318 2.435606 6.335922 1.392669 2.787983 0.000000 2.734305 6.525162 6.823614 6.345795 7.155499 6.176389 6.887655 4.679283 6.084323 4.641431 8.362883 7.058518 3.825733 8.741811 9.246192 2.435810 7.274259 2.788205 1.395498 2.426466 0.000000 7.713156 4.724112 2.097302 1.322088 1.361685 4.316302 5.734756 4.224213 6.507770 5.765170 6.666784 3.502785 3.884470 7.513422 7.784489 4.389352 2.100181 3.936919 5.747521 5.030836 6.560500 0.000000 1.771309 7.122382 6.824035 6.087764 7.036812 6.590818 7.384779 5.071167 6.786928 5.265412 8.907239 7.213652 4.302117 9.479285 9.738766 2.791431 7.333611 2.396221 2.396392 1.391655 1.389356 6.240062 0.000000 8.932874 3.316661 3.946523 4.509962 6.084156 2.106456 1.097612 2.670539 2.128837 2.645656 2.138358 2.609015 4.184778 3.476770 2.531745 5.129705 5.061625 5.610841 5.948059 6.738449 7.026140 5.733530 7.354893 0.000000 6.513519 3.342370 2.900675 2.781042 4.521313 2.149901 2.922075 1.091996 3.184464 2.176489 4.388168 2.580849 2.141368 5.370022 5.222654 2.687979 3.997157 2.903374 3.805190 4.094231 4.784078 3.842929 4.880622 2.735359 0.000000 8.735979 2.735365 5.237946 5.989624 6.846968 2.758079 2.166759 2.962144 1.092696 2.172669 2.864779 4.238771 3.750761 2.707752 3.782275 4.768023 5.841782 5.888377 5.005728 6.977861 6.245396 6.858526 7.111217 3.042854 3.884609 0.000000 8.826293 3.994912 5.816753 6.375260 7.709220 3.391595 2.197700 3.405606 1.092158 2.205992 2.959498 4.626951 4.611931 3.361069 3.154587 5.351067 6.719711 6.232455 5.598652 7.178895 6.632028 7.457807 7.337076 2.463509 3.942980 1.763174 0.000000 6.604633 4.211946 5.006180 5.063410 6.700220 3.197808 2.917975 2.186487 2.174319 1.092880 4.374241 4.240801 3.296153 5.150319 4.814392 3.503950 6.045450 4.109579 3.864344 4.907509 4.703077 6.112732 5.148896 2.732143 2.287825 3.036162 2.406051 0.000000 6.376997 3.707162 5.230944 5.453927 6.575711 3.279226 3.345879 2.208898 2.193535 1.091895 4.698606 4.657748 2.599541 4.992826 5.495996 2.891954 5.951702 4.008242 2.867048 4.855895 3.958364 6.244297 4.814553 3.712145 2.920722 2.392542 2.754276 1.756268 0.000000 10.965220 2.998167 4.122721 5.246784 6.046786 2.739183 2.151512 4.200375 3.508637 4.535652 1.096029 2.782745 5.327370 2.140298 2.135742 6.670448 4.752602 7.290626 7.554227 8.594826 8.823916 6.219433 9.267812 2.575455 4.570982 3.734743 3.971355 5.045054 5.403408 0.000000 8.852754 3.371067 2.061643 2.562562 4.229052 2.170428 2.705502 2.875555 3.970865 3.901378 3.460665 1.088696 3.990324 4.773555 4.193759 4.973633 3.325892 5.049278 6.183730 6.278838 7.233190 3.801820 7.253480 2.315295 2.487872 4.659248 4.639143 4.069433 4.885141 3.093583 0.000000 9.962208 2.607054 2.065387 3.268499 3.966654 2.162252 2.831211 3.527819 4.238471 4.573013 2.951129 1.089759 4.356684 3.927082 4.058168 5.671900 2.721207 6.016196 6.828517 7.364462 8.050346 4.132959 8.262418 3.034647 3.639904 4.563577 5.028142 5.086338 5.434148 2.193983 1.772609 0.000000 6.508990 2.877988 2.656158 2.760452 3.066518 2.789193 4.224309 2.177566 4.397069 3.525072 5.407179 3.219953 1.093654 5.887048 6.690123 2.127282 2.846038 2.711845 3.310851 4.062232 4.490588 2.951767 4.767892 4.604414 2.533151 4.496299 5.429715 4.200497 3.668227 5.397356 3.853065 4.039383 0.000000 6.530758 2.660819 4.013427 4.359735 4.685884 2.912894 3.949894 2.164127 3.556569 2.769173 5.125957 4.032246 1.093131 5.260647 6.402809 2.138936 4.228082 3.400176 2.634009 4.562799 4.021191 4.704459 4.787755 4.576072 3.043336 3.357142 4.552915 3.683902 2.490184 5.425826 4.694294 4.742717 1.760904 0.000000 8.529994 0.965103 2.792907 3.788979 3.693477 1.987290 3.265017 2.648128 3.697529 3.672539 3.920356 2.693870 2.482408 4.040796 5.411173 3.976698 2.732018 4.843500 4.842809 6.201248 6.203258 4.162229 6.760813 4.057345 3.446509 3.456540 4.776550 4.628370 3.968228 3.835406 3.699557 2.969189 2.246238 2.282917 0.000000 12.252894 3.976676 6.174609 7.374818 7.837269 4.359777 3.528885 5.651200 4.105582 5.519150 2.167349 4.954371 6.571245 1.094608 2.749526 7.937840 6.527671 8.859150 8.506203 10.135265 9.827476 8.220081 10.553035 4.283660 6.333700 3.782221 4.308260 6.183049 6.085979 2.439214 5.425435 4.394352 6.810917 6.271575 4.847546 0.000000 10.850458 2.452377 5.140213 6.325019 6.611723 3.211401 2.849844 4.393642 3.220375 4.405336 2.194673 4.117845 5.050200 1.090061 3.479227 6.449806 5.372018 7.469606 6.982407 8.756825 8.343367 7.046035 9.123104 3.879851 5.246986 2.642737 3.804248 5.278038 4.820865 2.532554 4.825413 3.783690 5.290793 4.624830 3.266368 1.768633 0.000000 11.072423 3.705030 6.257266 7.290068 7.982140 3.959922 2.914122 4.860845 2.823337 4.316089 2.182758 5.018240 5.788983 1.094462 2.745659 6.992162 6.759783 8.029875 7.342157 9.200234 8.602592 8.196949 9.436009 3.752886 5.646869 2.360548 2.872901 4.975224 4.729131 3.061080 5.429854 4.829813 6.290627 5.401010 4.610457 1.763975 1.767719 0.000000 11.115129 4.879987 6.417442 7.202542 8.508934 4.311438 2.779302 5.064406 3.069010 4.409767 2.181256 4.973551 6.447323 2.804953 1.095298 7.437636 7.323525 8.153009 7.941194 9.215925 9.028875 8.373162 9.597839 2.790152 5.405484 3.521395 2.553262 4.515926 5.185563 3.058001 4.841390 4.898105 6.986115 6.471327 5.826893 3.176220 3.800242 2.594063 0.000000 12.392356 5.133822 6.469631 7.437561 8.497277 4.768826 3.485194 5.918640 4.299010 5.651526 2.182385 5.038289 7.239080 2.713573 1.094409 8.422053 7.224645 9.086213 9.095620 10.266580 10.276909 8.538498 10.795802 3.581084 6.239840 4.579368 4.101113 5.895373 6.485940 2.495506 4.991216 4.588915 7.551424 7.266012 6.070433 2.498055 3.739754 3.012191 1.767978 0.000000 11.184089 4.881415 5.579769 6.310030 7.743237 4.044266 2.768338 4.970849 3.756161 4.782910 2.187936 4.139837 6.439928 3.474196 1.094244 7.460777 6.582977 7.923135 8.235006 9.031186 9.310346 7.528472 9.653840 2.337042 5.027673 4.426489 3.579112 4.785569 5.769109 2.471453 3.767272 3.971197 6.766934 6.708921 5.755766 3.730935 4.341987 3.781272 1.770227 1.770491 0.000000 9.802416 3.047233 2.130422 3.234556 2.155176 3.494393 4.812379 4.381556 5.790606 5.752414 5.113349 2.848024 4.245925 5.510219 6.487994 5.525510 1.078480 5.860875 6.684942 7.205842 7.899602 3.157332 8.105331 5.286419 4.655129 5.765597 6.806518 6.492641 6.252922 4.465891 3.801557 2.678131 3.411435 4.464862 2.548257 5.977105 4.845166 6.390980 7.228891 6.958691 6.580310 0.000000 4.877074 5.084787 3.698194 2.750183 4.014398 4.351427 5.493944 3.219325 5.619494 4.318403 6.898396 4.378189 2.719655 7.748925 7.842051 2.151876 4.318820 1.084237 3.387056 2.142312 3.872423 2.998408 3.377796 5.366914 2.654276 6.104875 6.413654 4.371778 4.524766 6.916447 4.395196 5.415660 2.567331 3.741863 4.675949 8.704329 7.397046 8.067585 8.058352 8.827206 7.601795 5.260644 0.000000 4.876556 4.930515 6.075809 6.037071 6.616275 4.907129 5.555118 3.646631 4.616513 3.450189 6.880764 6.086173 2.745155 6.986018 7.897899 2.152078 6.420302 3.389175 1.084353 3.872297 2.142312 6.350176 3.376070 5.983627 4.227281 4.489116 5.271488 3.954969 2.548033 7.408782 6.489096 6.929242 3.614457 2.404862 4.680448 8.056449 6.497701 6.803130 7.675164 8.848536 8.175505 6.796500 4.288408 0.000000 2.872333 7.364821 6.154145 5.084933 6.217956 6.618333 7.553305 5.253731 7.368445 5.878014 9.050851 6.775986 4.681872 9.887349 9.840175 3.417295 6.728568 2.156726 3.870842 1.082872 3.405942 5.150350 2.154275 7.318858 4.678024 7.881087 7.977221 5.646082 5.811129 9.201639 6.643902 7.838758 4.781495 5.515211 6.964624 10.899212 9.580276 10.042242 9.885060 10.886033 9.549565 7.678704 2.474713 4.955140 0.000000 2.873695 7.257215 7.819752 7.402286 8.147427 6.995235 7.595756 5.524724 6.631070 5.269375 9.035064 7.987655 4.695557 9.297792 9.882328 3.416661 8.238939 3.871020 2.158714 3.406750 1.082821 7.611004 2.152925 7.781166 5.719698 6.702425 7.086700 5.326752 4.442417 9.575911 8.182736 8.952350 5.416819 4.708318 6.966277 10.385578 8.900486 9.052900 9.571879 10.900846 10.010870 8.803782 4.955231 2.472732 4.298695 0.000000 7.346287 5.710707 3.137395 2.101189 2.153428 5.251284 6.641477 4.937766 7.321762 6.425255 7.656350 4.489832 4.473703 8.533484 8.722508 4.646133 3.142370 3.909019 5.951336 4.762713 6.560415 1.078888 6.038196 6.562911 4.441153 7.710601 8.242443 6.670504 6.834909 7.243345 4.654858 5.169004 3.594738 5.341815 5.116089 9.267592 8.072709 9.176283 9.271558 9.511436 8.410527 4.170901 2.944846 6.681701 4.684752 7.615977 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3640369 0.1297665 0.1043783 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= 1.35D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.25D-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 -1400.39397238432 -1400.39397238 1 1.395095243036e+03 -7.490421671799e+03 2.588845717236e+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 5.0899 243.59 0.0079 0.000 88 90 0.15992 88 91 0.31978 89 90 0.55791 89 91 -0.23163 -1400.20692356 2 Singlet-A 5.5885 221.86 0.2131 0.000 88 90 -0.25644 89 90 0.27425 89 91 0.58726 3 Singlet-A 5.7980 213.84 0.0013 0.000 89 92 0.63136 89 93 -0.16978 89 94 0.22900 4 Singlet-A 5.8320 212.59 0.0008 0.000 89 92 -0.29408 89 93 -0.39103 89 94 0.43651 89 95 0.21735 5 Singlet-A 6.0559 204.73 0.0030 0.000 89 93 0.42434 89 94 0.48524 89 95 -0.26861 6 Singlet-A 6.1215 202.54 0.0114 0.000 87 90 0.68895 88 90 0.11490 7 Singlet-A 6.2119 199.59 0.0250 0.000 87 91 0.66195 87 92 -0.15063 88 91 0.10425 8 Singlet-A 6.3146 196.35 0.0679 0.000 84 92 0.22712 86 92 0.16269 87 92 0.48574 88 90 0.11039 88 91 0.29090 89 90 -0.14989 9 Singlet-A 6.3283 195.92 0.3291 0.000 84 92 -0.23367 86 90 -0.16053 87 91 -0.17890 87 92 -0.24263 88 90 0.28417 88 91 0.33489 89 90 -0.20415 89 91 0.17092 89 95 0.11460 10 Singlet-A 6.3814 194.29 0.1042 0.000 84 92 0.41526 85 92 -0.11296 86 90 -0.17058 86 92 -0.10772 87 92 -0.22758 88 90 -0.11457 88 91 0.18339 88 92 -0.26990 89 93 -0.11159 89 95 -0.17173 PT70215.400S Sun Sep 5 03:14:40 2021 GINC-BELVIS12 PAULAPLA 05-Sep-2021 0 Electronic spectrum ipconazole_RSR CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.3939724 RMSD=4.872e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3263272044 3.090308681 -1.1236836978 0 -2.1241841813 -0.8983919629 1.6342249149 0 -0.6895867791 -2.8163273278 -0.2278679539 0 0.4045796065 -2.7338952638 -1.0337905774 0 0.8642237465 -3.9865434316 0.7910008907 0 -1.9621378102 -0.6913151158 0.2170304293 0 -3.1753370475 0.1303957311 -0.2849423355 0 -0.7438068109 0.2352785056 -0.1049783227 0 -2.8179542017 1.5590184924 0.1477050826 0 -1.324110328 1.6789138764 -0.1966874731 0 -4.5964755522 -0.3773593824 0.0591600299 0 -1.9066044607 -2.0538721266 -0.497742695 0 0.4290963593 0.1159811942 0.8903497974 0 -5.1025143374 0.0213621943 1.4534177488 0 -5.5914866634 0.1083484417 -1.0070543122 0 1.6593809208 0.8531198582 0.4148498861 0 -0.3931919758 -3.5594651041 0.8516554251 0 2.464553697 0.3070093862 -0.5931183298 0 2.0116382078 2.0996540458 0.9411981028 0 3.586206527 0.9812061791 -1.0694385411 0 3.1306554036 2.7933417435 0.4785837345 0 1.3042063327 -3.4489965077 -0.3801711533 0 3.9028556506 2.2223619655 -0.5254076719 0 -3.0871641879 0.0995843527 -1.3785732185 0 -0.3722959526 -0.0641006871 -1.087224144 0 -2.9676776467 1.6711758278 1.2242685694 0 -3.4316078284 2.3120903143 -0.351414865 0 -1.1978120536 2.0660113434 -1.2108821753 0 -0.8045710348 2.3659995223 0.4743025364 0 -4.5796494499 -1.472260092 0.0123839583 0 -1.9620557364 -1.9143007131 -1.5760300322 0 -2.7488986428 -2.666433161 -0.1769884451 0 0.6916157006 -0.9350539849 1.0403060471 0 0.1191661802 0.5145520335 1.8598960851 0 -1.3101834678 -1.2594939842 2.0062897364 0 -6.0748510568 -0.4443996196 1.6426104453 0 -4.4193459981 -0.2871919506 2.2448147003 0 -5.2391712703 1.1047593398 1.5270491055 0 -5.6269964349 1.2026884109 -1.0359894825 0 -6.6023058885 -0.2515260869 -0.7914950622 0 -5.3123186365 -0.2455323433 -2.0041516199 0 -1.109522105 -3.7717289989 1.6294311496 0 2.2126598532 -0.6617518713 -1.0097961065 0 1.4077030632 2.5406855087 1.7264213527 0 4.2029535103 0.5475702517 -1.8467388781 0 3.3931667392 3.7577557208 0.8951100995 0 2.302096766 -3.5949148655 -0.7634761962 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/CONF157/ #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 CONF157 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 2106.1382758056 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 -0.0589423556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.889652 0.000000 8.478329 3.033799 0.000000 7.625814 4.108774 1.361435 0.000000 8.582437 4.379302 2.195866 2.260589 0.000000 8.319851 1.441381 2.516545 3.367200 4.379074 0.000000 9.041176 2.417960 3.855566 4.645507 5.867273 1.548883 0.000000 6.784945 2.493086 3.054560 3.316244 4.605684 1.564160 2.440436 0.000000 8.383949 2.954645 4.880026 5.496341 6.687714 2.408574 1.534884 2.473504 0.000000 6.861463 3.261114 4.539910 4.812691 6.153189 2.489222 2.415106 1.558604 1.537710 0.000000 10.577611 2.977336 4.614621 5.635455 6.586428 2.657673 1.547855 3.904526 2.630691 3.873253 0.000000 8.897736 2.434699 1.461267 2.468066 3.615739 1.539658 2.534954 2.597417 3.781553 3.789937 3.218112 0.000000 6.073370 2.846321 3.331711 3.438708 4.126732 2.612104 3.791235 1.542923 3.630043 2.588077 5.117679 3.477149 0.000000 11.172315 3.122353 5.509368 6.641215 7.218315 3.449424 2.597652 4.633863 3.047702 4.443722 1.535906 4.281059 5.560999 0.000000 11.318319 4.473485 5.761031 6.635652 7.853492 3.912802 2.521847 4.932530 3.336225 4.618860 1.537131 4.302668 6.312497 2.510096 0.000000 4.562740 4.343965 4.404041 4.066911 4.918954 3.942057 4.938273 2.535204 4.540505 3.155493 6.385635 4.690382 1.510984 6.891565 7.426411 0.000000 8.990793 3.269566 1.343679 2.207467 1.329349 3.330259 4.758914 3.929142 5.707354 5.422753 5.331176 2.525491 3.766505 5.946609 6.627965 4.886181 0.000000 4.027158 5.241237 4.453902 3.699295 4.786589 4.609619 5.651065 3.246075 5.479164 4.048858 7.124041 4.968891 2.525917 7.844133 8.069114 1.400907 5.020329 0.000000 4.028932 5.154958 5.729765 5.463187 6.195234 4.909666 5.682087 3.487529 4.924112 3.549510 7.112015 5.888544 2.538106 7.429188 8.097437 1.398204 6.149541 2.402672 0.000000 2.734826 6.591756 5.780304 4.891421 5.962295 5.936030 6.859868 4.498401 6.544355 5.035842 8.371124 6.301548 3.815328 9.098350 9.219318 2.435606 6.335922 1.392669 2.787983 0.000000 2.734305 6.525162 6.823614 6.345795 7.155499 6.176389 6.887655 4.679283 6.084323 4.641431 8.362883 7.058518 3.825733 8.741811 9.246192 2.435810 7.274259 2.788205 1.395498 2.426466 0.000000 7.713156 4.724112 2.097302 1.322088 1.361685 4.316302 5.734756 4.224213 6.507770 5.765170 6.666784 3.502785 3.884470 7.513422 7.784489 4.389352 2.100181 3.936919 5.747521 5.030836 6.560500 0.000000 1.771309 7.122382 6.824035 6.087764 7.036812 6.590818 7.384779 5.071167 6.786928 5.265412 8.907239 7.213652 4.302117 9.479285 9.738766 2.791431 7.333611 2.396221 2.396392 1.391655 1.389356 6.240062 0.000000 8.932874 3.316661 3.946523 4.509962 6.084156 2.106456 1.097612 2.670539 2.128837 2.645656 2.138358 2.609015 4.184778 3.476770 2.531745 5.129705 5.061625 5.610841 5.948059 6.738449 7.026140 5.733530 7.354893 0.000000 6.513519 3.342370 2.900675 2.781042 4.521313 2.149901 2.922075 1.091996 3.184464 2.176489 4.388168 2.580849 2.141368 5.370022 5.222654 2.687979 3.997157 2.903374 3.805190 4.094231 4.784078 3.842929 4.880622 2.735359 0.000000 8.735979 2.735365 5.237946 5.989624 6.846968 2.758079 2.166759 2.962144 1.092696 2.172669 2.864779 4.238771 3.750761 2.707752 3.782275 4.768023 5.841782 5.888377 5.005728 6.977861 6.245396 6.858526 7.111217 3.042854 3.884609 0.000000 8.826293 3.994912 5.816753 6.375260 7.709220 3.391595 2.197700 3.405606 1.092158 2.205992 2.959498 4.626951 4.611931 3.361069 3.154587 5.351067 6.719711 6.232455 5.598652 7.178895 6.632028 7.457807 7.337076 2.463509 3.942980 1.763174 0.000000 6.604633 4.211946 5.006180 5.063410 6.700220 3.197808 2.917975 2.186487 2.174319 1.092880 4.374241 4.240801 3.296153 5.150319 4.814392 3.503950 6.045450 4.109579 3.864344 4.907509 4.703077 6.112732 5.148896 2.732143 2.287825 3.036162 2.406051 0.000000 6.376997 3.707162 5.230944 5.453927 6.575711 3.279226 3.345879 2.208898 2.193535 1.091895 4.698606 4.657748 2.599541 4.992826 5.495996 2.891954 5.951702 4.008242 2.867048 4.855895 3.958364 6.244297 4.814553 3.712145 2.920722 2.392542 2.754276 1.756268 0.000000 10.965220 2.998167 4.122721 5.246784 6.046786 2.739183 2.151512 4.200375 3.508637 4.535652 1.096029 2.782745 5.327370 2.140298 2.135742 6.670448 4.752602 7.290626 7.554227 8.594826 8.823916 6.219433 9.267812 2.575455 4.570982 3.734743 3.971355 5.045054 5.403408 0.000000 8.852754 3.371067 2.061643 2.562562 4.229052 2.170428 2.705502 2.875555 3.970865 3.901378 3.460665 1.088696 3.990324 4.773555 4.193759 4.973633 3.325892 5.049278 6.183730 6.278838 7.233190 3.801820 7.253480 2.315295 2.487872 4.659248 4.639143 4.069433 4.885141 3.093583 0.000000 9.962208 2.607054 2.065387 3.268499 3.966654 2.162252 2.831211 3.527819 4.238471 4.573013 2.951129 1.089759 4.356684 3.927082 4.058168 5.671900 2.721207 6.016196 6.828517 7.364462 8.050346 4.132959 8.262418 3.034647 3.639904 4.563577 5.028142 5.086338 5.434148 2.193983 1.772609 0.000000 6.508990 2.877988 2.656158 2.760452 3.066518 2.789193 4.224309 2.177566 4.397069 3.525072 5.407179 3.219953 1.093654 5.887048 6.690123 2.127282 2.846038 2.711845 3.310851 4.062232 4.490588 2.951767 4.767892 4.604414 2.533151 4.496299 5.429715 4.200497 3.668227 5.397356 3.853065 4.039383 0.000000 6.530758 2.660819 4.013427 4.359735 4.685884 2.912894 3.949894 2.164127 3.556569 2.769173 5.125957 4.032246 1.093131 5.260647 6.402809 2.138936 4.228082 3.400176 2.634009 4.562799 4.021191 4.704459 4.787755 4.576072 3.043336 3.357142 4.552915 3.683902 2.490184 5.425826 4.694294 4.742717 1.760904 0.000000 8.529994 0.965103 2.792907 3.788979 3.693477 1.987290 3.265017 2.648128 3.697529 3.672539 3.920356 2.693870 2.482408 4.040796 5.411173 3.976698 2.732018 4.843500 4.842809 6.201248 6.203258 4.162229 6.760813 4.057345 3.446509 3.456540 4.776550 4.628370 3.968228 3.835406 3.699557 2.969189 2.246238 2.282917 0.000000 12.252894 3.976676 6.174609 7.374818 7.837269 4.359777 3.528885 5.651200 4.105582 5.519150 2.167349 4.954371 6.571245 1.094608 2.749526 7.937840 6.527671 8.859150 8.506203 10.135265 9.827476 8.220081 10.553035 4.283660 6.333700 3.782221 4.308260 6.183049 6.085979 2.439214 5.425435 4.394352 6.810917 6.271575 4.847546 0.000000 10.850458 2.452377 5.140213 6.325019 6.611723 3.211401 2.849844 4.393642 3.220375 4.405336 2.194673 4.117845 5.050200 1.090061 3.479227 6.449806 5.372018 7.469606 6.982407 8.756825 8.343367 7.046035 9.123104 3.879851 5.246986 2.642737 3.804248 5.278038 4.820865 2.532554 4.825413 3.783690 5.290793 4.624830 3.266368 1.768633 0.000000 11.072423 3.705030 6.257266 7.290068 7.982140 3.959922 2.914122 4.860845 2.823337 4.316089 2.182758 5.018240 5.788983 1.094462 2.745659 6.992162 6.759783 8.029875 7.342157 9.200234 8.602592 8.196949 9.436009 3.752886 5.646869 2.360548 2.872901 4.975224 4.729131 3.061080 5.429854 4.829813 6.290627 5.401010 4.610457 1.763975 1.767719 0.000000 11.115129 4.879987 6.417442 7.202542 8.508934 4.311438 2.779302 5.064406 3.069010 4.409767 2.181256 4.973551 6.447323 2.804953 1.095298 7.437636 7.323525 8.153009 7.941194 9.215925 9.028875 8.373162 9.597839 2.790152 5.405484 3.521395 2.553262 4.515926 5.185563 3.058001 4.841390 4.898105 6.986115 6.471327 5.826893 3.176220 3.800242 2.594063 0.000000 12.392356 5.133822 6.469631 7.437561 8.497277 4.768826 3.485194 5.918640 4.299010 5.651526 2.182385 5.038289 7.239080 2.713573 1.094409 8.422053 7.224645 9.086213 9.095620 10.266580 10.276909 8.538498 10.795802 3.581084 6.239840 4.579368 4.101113 5.895373 6.485940 2.495506 4.991216 4.588915 7.551424 7.266012 6.070433 2.498055 3.739754 3.012191 1.767978 0.000000 11.184089 4.881415 5.579769 6.310030 7.743237 4.044266 2.768338 4.970849 3.756161 4.782910 2.187936 4.139837 6.439928 3.474196 1.094244 7.460777 6.582977 7.923135 8.235006 9.031186 9.310346 7.528472 9.653840 2.337042 5.027673 4.426489 3.579112 4.785569 5.769109 2.471453 3.767272 3.971197 6.766934 6.708921 5.755766 3.730935 4.341987 3.781272 1.770227 1.770491 0.000000 9.802416 3.047233 2.130422 3.234556 2.155176 3.494393 4.812379 4.381556 5.790606 5.752414 5.113349 2.848024 4.245925 5.510219 6.487994 5.525510 1.078480 5.860875 6.684942 7.205842 7.899602 3.157332 8.105331 5.286419 4.655129 5.765597 6.806518 6.492641 6.252922 4.465891 3.801557 2.678131 3.411435 4.464862 2.548257 5.977105 4.845166 6.390980 7.228891 6.958691 6.580310 0.000000 4.877074 5.084787 3.698194 2.750183 4.014398 4.351427 5.493944 3.219325 5.619494 4.318403 6.898396 4.378189 2.719655 7.748925 7.842051 2.151876 4.318820 1.084237 3.387056 2.142312 3.872423 2.998408 3.377796 5.366914 2.654276 6.104875 6.413654 4.371778 4.524766 6.916447 4.395196 5.415660 2.567331 3.741863 4.675949 8.704329 7.397046 8.067585 8.058352 8.827206 7.601795 5.260644 0.000000 4.876556 4.930515 6.075809 6.037071 6.616275 4.907129 5.555118 3.646631 4.616513 3.450189 6.880764 6.086173 2.745155 6.986018 7.897899 2.152078 6.420302 3.389175 1.084353 3.872297 2.142312 6.350176 3.376070 5.983627 4.227281 4.489116 5.271488 3.954969 2.548033 7.408782 6.489096 6.929242 3.614457 2.404862 4.680448 8.056449 6.497701 6.803130 7.675164 8.848536 8.175505 6.796500 4.288408 0.000000 2.872333 7.364821 6.154145 5.084933 6.217956 6.618333 7.553305 5.253731 7.368445 5.878014 9.050851 6.775986 4.681872 9.887349 9.840175 3.417295 6.728568 2.156726 3.870842 1.082872 3.405942 5.150350 2.154275 7.318858 4.678024 7.881087 7.977221 5.646082 5.811129 9.201639 6.643902 7.838758 4.781495 5.515211 6.964624 10.899212 9.580276 10.042242 9.885060 10.886033 9.549565 7.678704 2.474713 4.955140 0.000000 2.873695 7.257215 7.819752 7.402286 8.147427 6.995235 7.595756 5.524724 6.631070 5.269375 9.035064 7.987655 4.695557 9.297792 9.882328 3.416661 8.238939 3.871020 2.158714 3.406750 1.082821 7.611004 2.152925 7.781166 5.719698 6.702425 7.086700 5.326752 4.442417 9.575911 8.182736 8.952350 5.416819 4.708318 6.966277 10.385578 8.900486 9.052900 9.571879 10.900846 10.010870 8.803782 4.955231 2.472732 4.298695 0.000000 7.346287 5.710707 3.137395 2.101189 2.153428 5.251284 6.641477 4.937766 7.321762 6.425255 7.656350 4.489832 4.473703 8.533484 8.722508 4.646133 3.142370 3.909019 5.951336 4.762713 6.560415 1.078888 6.038196 6.562911 4.441153 7.710601 8.242443 6.670504 6.834909 7.243345 4.654858 5.169004 3.594738 5.341815 5.116089 9.267592 8.072709 9.176283 9.271558 9.511436 8.410527 4.170901 2.944846 6.681701 4.684752 7.615977 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3640369 0.1297665 0.1043783 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= 1.18D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.29D-07 NBFU= 1117 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1234 1232 1234 1234 1234 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40028929295 -1400.45813273623 -0.057843443279 -1400.45809963070 0.000033105523 -1400.45840768175 -0.000308051043 -1400.45843467900 -0.000026997250 -1400.45843833555 -0.000003656555 -1400.45843861059 -0.000000275038 -1400.45843863634 -0.000000025748 -1400.45843863998 -0.000000003642 -1400.45843864031 -0.000000000327 -1400.45843864050 -0.000000000195 -1400.45843864028 0.000000000226 -1400.45843864 12 1.394816412000e+03 -7.490507071283e+03 2.589145481500e+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. PT50122.800S Sun Sep 5 03:50:01 2021 GINC-BELVIS12 PAULAPLA 05-Sep-2021 0 Single Point ipconazole_RSR CONF157 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4584386 RMSD=3.207e-09 Dipole=-2.0600387,-0.0711607,-0.0029846 Quadrupole=-4.2663298,-1.4326841,5.699014,0.5793404,3.5661137,5.3698093 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3263272044 3.090308681 -1.1236836978 0 -2.1241841813 -0.8983919629 1.6342249149 0 -0.6895867791 -2.8163273278 -0.2278679539 0 0.4045796065 -2.7338952638 -1.0337905774 0 0.8642237465 -3.9865434316 0.7910008907 0 -1.9621378102 -0.6913151158 0.2170304293 0 -3.1753370475 0.1303957311 -0.2849423355 0 -0.7438068109 0.2352785056 -0.1049783227 0 -2.8179542017 1.5590184924 0.1477050826 0 -1.324110328 1.6789138764 -0.1966874731 0 -4.5964755522 -0.3773593824 0.0591600299 0 -1.9066044607 -2.0538721266 -0.497742695 0 0.4290963593 0.1159811942 0.8903497974 0 -5.1025143374 0.0213621943 1.4534177488 0 -5.5914866634 0.1083484417 -1.0070543122 0 1.6593809208 0.8531198582 0.4148498861 0 -0.3931919758 -3.5594651041 0.8516554251 0 2.464553697 0.3070093862 -0.5931183298 0 2.0116382078 2.0996540458 0.9411981028 0 3.586206527 0.9812061791 -1.0694385411 0 3.1306554036 2.7933417435 0.4785837345 0 1.3042063327 -3.4489965077 -0.3801711533 0 3.9028556506 2.2223619655 -0.5254076719 0 -3.0871641879 0.0995843527 -1.3785732185 0 -0.3722959526 -0.0641006871 -1.087224144 0 -2.9676776467 1.6711758278 1.2242685694 0 -3.4316078284 2.3120903143 -0.351414865 0 -1.1978120536 2.0660113434 -1.2108821753 0 -0.8045710348 2.3659995223 0.4743025364 0 -4.5796494499 -1.472260092 0.0123839583 0 -1.9620557364 -1.9143007131 -1.5760300322 0 -2.7488986428 -2.666433161 -0.1769884451 0 0.6916157006 -0.9350539849 1.0403060471 0 0.1191661802 0.5145520335 1.8598960851 0 -1.3101834678 -1.2594939842 2.0062897364 0 -6.0748510568 -0.4443996196 1.6426104453 0 -4.4193459981 -0.2871919506 2.2448147003 0 -5.2391712703 1.1047593398 1.5270491055 0 -5.6269964349 1.2026884109 -1.0359894825 0 -6.6023058885 -0.2515260869 -0.7914950622 0 -5.3123186365 -0.2455323433 -2.0041516199 0 -1.109522105 -3.7717289989 1.6294311496 0 2.2126598532 -0.6617518713 -1.0097961065 0 1.4077030632 2.5406855087 1.7264213527 0 4.2029535103 0.5475702517 -1.8467388781 0 3.3931667392 3.7577557208 0.8951100995 0 2.302096766 -3.5949148655 -0.7634761962