Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization ipconazole_RRR CONF80 octanol EM64L-G16RevC.01 30-Aug-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=n-Octanol) 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-2615840/Gau-29484.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615840/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RRR/octanol/CONF80/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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_RRR CONF80 octanol 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 1.734 1.4124 0.9694 1.3352 1.4508 1.3323 1.3101 1.3134 1.3437 1.5364 1.5496 1.5308 1.5298 1.5378 1.0982 1.5477 1.5369 1.094 1.5406 1.0911 1.0909 1.0916 1.0902 1.5259 1.5279 1.0962 1.0892 1.0919 1.5039 1.0929 1.0919 1.092 1.0918 1.0874 1.0928 1.0919 1.0921 1.3909 1.3942 1.0793 1.3886 1.0834 1.3852 1.0842 1.3842 1.0819 1.387 1.0819 1.0789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 107.3062 121.4214 109.4891 129.0718 103.0859 102.7851 108.1099 108.5513 109.957 102.3897 111.6126 115.7671 102.1951 118.8443 104.9915 116.789 107.2147 105.8114 103.2 115.263 108.6515 111.5472 110.7073 107.4346 104.9616 110.568 112.0958 110.3767 112.2204 106.6864 106.9034 110.4606 111.4681 110.8504 111.2715 105.9489 115.5791 109.5951 107.6707 109.6292 107.3555 106.6005 113.0023 107.1801 108.2662 111.5709 109.4859 107.1066 111.7028 110.4763 110.6136 109.4884 108.033 106.3541 111.8577 109.9855 112.5456 106.7993 107.7631 107.6321 111.7026 111.1168 111.7027 107.1985 107.5226 107.3581 121.7253 120.2234 118.0384 110.1932 122.9486 126.8579 121.4229 119.7737 118.8033 121.4731 119.9785 118.5484 119.1097 120.2004 120.6898 119.0769 120.2411 120.682 114.4445 121.9225 123.633 119.6271 119.4976 120.8753 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 177.2213 -72.4218 55.1456 179.0655 0.4633 44.4277 167.7477 -77.0211 -137.2697 -13.9498 101.2815 -0.3856 179.7889 -178.8491 1.3254 -0.4048 179.5944 0.1268 179.9438 0.1834 -179.8158 69.0659 -61.1337 -179.1365 -45.4257 -175.6254 66.3719 -169.8813 59.919 -58.0837 -76.4322 161.71 41.1158 37.736 -84.1218 155.284 159.3899 37.5321 -83.0621 -68.3211 170.8225 52.4365 171.7074 50.851 -67.535 55.1236 -65.7328 175.8812 35.2473 -83.7797 157.3174 166.7022 47.6752 -71.2277 -74.8747 166.0983 47.1954 74.976 -160.571 -44.9964 -48.2699 76.183 -168.2424 -167.4498 -42.9968 72.5778 -16.03 -136.7225 105.7693 108.2963 -12.3962 -129.9043 -132.1236 107.1838 -10.3243 -175.4402 62.4254 -55.0637 67.3138 -54.8205 -172.3096 -54.1843 -176.3186 66.1922 -11.8164 108.6273 -133.7395 107.3389 -132.2173 -14.5842 -133.8054 -13.3616 104.2715 64.1185 -177.3756 -57.3778 -60.3167 58.1892 178.187 -175.7372 -57.2313 62.7665 -63.4982 176.8412 56.978 64.3477 -55.3128 -175.176 -179.7519 60.5875 -59.2757 -109.7236 68.9427 12.9763 -168.3574 128.4011 -52.9326 178.1938 -1.9332 -0.5006 179.3725 -178.1298 1.9401 0.585 -179.3452 -0.0228 -179.865 -179.8971 0.2608 -0.1432 179.837 179.7879 -0.2319 -179.5561 0.485 0.2852 -179.6736 179.6376 -0.4035 -0.3425 179.6164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2112.2734221840 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= 1.06D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 8.59D-07 NBFU= 656 Berny optimization. local minimum Step number 26 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00183 0.00365 0.00394 0.00480 0.00492 0.00710 0.00891 0.01275 0.01469 0.01587 0.01669 0.02117 0.02209 0.02219 0.02239 0.02258 0.02266 0.02270 0.02278 0.02287 0.02362 0.02595 0.02650 0.02952 0.03352 0.03559 0.03860 0.04108 0.04264 0.04411 0.04695 0.04820 0.04932 0.05130 0.05215 0.05349 0.05403 0.05418 0.05438 0.05462 0.05562 0.05641 0.05698 0.05827 0.06123 0.06648 0.07177 0.07245 0.07405 0.08959 0.09507 0.09646 0.10234 0.10432 0.12101 0.13070 0.14626 0.15500 0.15843 0.15907 0.15984 0.15996 0.16000 0.16000 0.16001 0.16003 0.16005 0.16013 0.16033 0.16112 0.16791 0.17775 0.18807 0.20093 0.20537 0.21183 0.21944 0.22187 0.23107 0.23318 0.23901 0.24510 0.24999 0.25510 0.26203 0.26861 0.28120 0.28206 0.28878 0.29057 0.29242 0.29813 0.29880 0.30805 0.31927 0.32832 0.33462 0.33978 0.34119 0.34394 0.34500 0.34520 0.34577 0.34583 0.34601 0.34602 0.34696 0.34733 0.34747 0.34808 0.34909 0.35119 0.35520 0.35645 0.35753 0.35805 0.35985 0.36087 0.36161 0.36533 0.40075 0.40659 0.43142 0.43366 0.47023 0.47643 0.48047 0.49995 0.50535 0.53223 0.53637 0.58894 0.61079 0.65092 -1.42459037e-06 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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1.89512 1.95633 1.91866 1.92359 1.90895 1.88765 1.86621 1.94651 1.91479 1.95394 1.87226 1.88262 1.89101 1.93809 1.93394 1.94883 1.87655 1.88178 1.88182 2.12304 2.09712 2.06287 1.92525 2.14401 2.21393 2.11837 2.08901 2.07580 2.11909 2.08859 2.07550 2.07364 2.10554 2.10400 2.07325 2.10619 2.10374 1.99495 2.12786 2.16038 2.08294 2.08110 2.11914 3.08112 -1.27507 0.93416 -3.11840 0.00262 0.90956 3.04840 -1.19700 -2.20690 -0.06806 1.96972 -0.00094 -3.13955 3.11790 -0.02071 -0.00353 3.13877 -0.00113 3.13733 0.00300 -3.13931 1.26417 -1.03408 -3.06683 -0.72337 -3.02162 1.22881 -2.91020 1.07473 -0.95802 -1.23631 2.92965 0.81811 0.76348 -1.35374 2.81791 2.91103 0.79381 -1.31773 -1.22247 2.96803 0.87420 2.95464 0.86196 -1.23187 0.90196 -1.19073 2.99863 0.40133 -1.68676 2.52771 2.72227 0.63418 -1.43454 -1.51179 2.68331 0.61459 1.16602 -2.93923 -0.92207 -1.02237 1.15557 -3.11047 -3.09214 -0.91420 1.10295 -0.51190 -2.65092 1.56759 1.64112 -0.49790 -2.56258 -2.53128 1.61289 -0.45179 -2.97305 1.18310 -0.86967 1.29065 -0.83639 -2.88916 -0.85487 -2.98191 1.24850 0.07189 2.19821 -2.00451 2.16673 -1.99013 0.09033 -2.03947 0.08686 2.16732 1.05403 3.12588 -1.05726 -1.12084 0.95101 3.05105 3.13621 -1.07512 1.02492 -1.16442 3.03447 0.93642 1.07566 -1.00862 -3.10668 3.10515 1.02087 -1.07719 -1.84252 1.28034 0.29007 -2.87026 2.31657 -0.84376 3.12237 -0.02272 -0.00084 3.13725 -3.12270 0.02116 0.00079 -3.13853 -0.00051 3.14055 -3.13863 0.00242 0.00061 -3.13789 3.13995 0.00145 3.14021 0.00198 -0.00084 -3.13908 -3.14027 -0.00203 -0.00176 3.13648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.000707 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.498676e-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 1.7705 1.4416 0.9715 1.3604 1.4653 1.3429 1.3234 1.3282 1.3583 1.5446 1.5539 1.5347 1.549 1.5467 1.0961 1.5479 1.5487 1.093 1.5553 1.0912 1.092 1.0918 1.0911 1.5353 1.5381 1.0978 1.0892 1.0912 1.5111 1.093 1.0918 1.0944 1.0953 1.0893 1.0951 1.0946 1.0952 1.3979 1.401 1.0788 1.3955 1.0848 1.3922 1.0852 1.3892 1.0831 1.3919 1.0831 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 107.1736 121.3128 109.2623 129.4123 103.0861 103.0405 108.7026 107.7433 108.976 102.5258 112.5638 115.9543 103.3044 119.1581 104.1362 116.9364 107.16 104.9776 101.9748 114.9282 108.622 111.933 111.3961 107.9256 106.0683 110.8224 110.7433 110.2298 112.0824 106.9521 106.15 111.249 109.9173 112.3917 110.1875 106.9731 116.0059 109.4084 106.7754 109.75 107.3975 107.0924 112.4013 106.8348 108.2305 111.4507 109.2121 108.5827 112.0891 109.9309 110.2141 109.3748 108.1544 106.9263 111.5265 109.709 111.9525 107.2722 107.8665 108.3469 111.0443 110.8064 111.6598 107.5182 107.8182 107.8205 121.6412 120.1565 118.1939 110.3086 122.8426 126.8486 121.3738 119.6913 118.9347 121.4151 119.6672 118.9176 118.8105 120.6386 120.5508 118.7883 120.6759 120.5355 114.3022 121.9172 123.7807 119.3436 119.2378 121.4183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 176.5358 -73.0547 53.5254 -178.6738 0.1505 52.1066 174.653 -68.5907 -126.4568 -3.9104 112.8459 -0.0543 -179.8828 178.6456 -1.1829 -0.2023 179.8379 -0.0649 179.7551 0.1721 -179.8689 72.4332 -59.2472 -175.7153 -41.4453 -173.1256 70.4062 -166.7414 61.5783 -54.8898 -70.839 167.853 46.8712 43.7413 -77.5667 161.4515 166.7862 45.4783 -75.5036 -70.0421 170.0555 50.0884 169.2893 49.3869 -70.5802 51.6791 -68.2232 171.8096 22.9965 -96.6424 144.8285 155.9765 36.3376 -82.1916 -86.617 153.7441 35.2149 66.815 -168.3983 -52.8242 -58.571 66.2157 -178.2101 -177.16 -52.3734 63.2008 -29.3258 -151.8816 89.8214 94.033 -28.5228 -146.8198 -145.0278 92.4163 -25.8807 -170.3483 67.7818 -49.8334 73.9427 -47.9273 -165.5424 -48.9863 -170.8562 71.5286 4.1151 125.9442 -114.8545 124.1409 -114.03 5.1713 -116.8566 4.9725 124.1738 60.3988 179.1063 -60.5702 -64.2124 54.4951 174.8186 179.6996 -61.5929 58.7306 -66.7131 173.8659 53.6562 61.6346 -57.7863 -177.9961 177.9152 58.4943 -61.7154 -105.5706 73.3554 16.6168 -164.4572 132.7269 -48.3471 178.8979 -1.302 -0.0485 179.7516 -178.9172 1.2125 0.0454 -179.8249 -0.0291 179.9403 -179.8307 0.1388 0.0352 -179.7883 179.9065 0.083 179.9213 0.1135 -0.0482 -179.856 -179.9245 -0.1165 -0.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0575337372 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.903048 0.000000 8.599665 2.981846 0.000000 8.707147 2.804551 1.335210 0.000000 8.661685 4.890009 2.169796 2.231284 0.000000 8.250178 1.412386 2.486752 2.919962 4.553491 0.000000 8.771124 2.388398 3.833273 4.419861 5.949079 1.536411 0.000000 6.714387 2.405972 3.046314 3.357961 4.672053 1.549591 2.404878 0.000000 8.183492 2.808417 4.850605 5.174761 6.839537 2.386206 1.529834 2.480934 0.000000 6.734955 2.941122 4.511781 4.716923 6.203646 2.427290 2.435288 1.547652 1.540558 0.000000 10.304545 3.042099 4.558577 5.141861 6.723788 2.646692 1.537782 3.871261 2.612620 3.865741 0.000000 8.866630 2.411234 1.450825 2.430529 3.585380 1.530792 2.537015 2.609009 3.784740 3.828353 3.161608 0.000000 6.024514 3.782504 3.305778 3.991293 4.574994 2.606951 3.191180 1.536928 3.477503 2.550404 4.634263 3.005963 0.000000 11.106237 3.087629 5.286508 5.532459 7.411114 3.372844 2.592206 4.616887 3.096259 4.414433 1.525935 4.071623 5.700468 0.000000 10.816951 4.497964 5.812135 6.545161 7.942399 3.915154 2.505003 4.873790 3.240951 4.614366 1.527859 4.365025 5.353329 2.495841 0.000000 4.521264 4.892540 4.462765 4.921568 5.258943 3.925110 4.487829 2.516569 4.375932 3.091317 5.993794 4.433045 1.503851 6.970200 6.630194 0.000000 8.578336 4.301651 1.332288 2.178244 1.313390 3.679855 4.926555 3.956631 5.965110 5.490487 5.665904 2.513264 3.743854 6.523215 6.784515 4.697997 0.000000 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7.153714 4.290691 9.481030 9.175047 2.787286 6.998728 2.390518 2.389578 1.384234 1.387007 7.276118 0.000000 8.467070 3.298607 3.990187 4.830541 5.999318 2.107036 1.098225 2.600836 2.130951 2.752263 2.119243 2.690628 2.811968 3.475558 2.546232 4.128742 4.859613 4.604729 5.257946 5.968760 6.487960 5.914622 6.775825 0.000000 6.460327 2.508594 2.984500 2.896010 4.256252 2.163897 3.334866 1.094019 3.304441 2.188490 4.699649 3.034564 2.136958 5.235284 5.838786 2.682404 3.841667 3.867508 2.796919 4.824612 4.006396 3.700476 4.866335 3.659385 0.000000 8.831797 2.685999 5.265587 5.363651 7.258113 2.823756 2.168787 3.124201 1.091071 2.175838 2.798565 4.265719 4.364572 2.695377 3.566603 5.215197 6.488031 5.674480 5.984900 6.743766 7.006323 6.604372 7.330583 3.038718 3.705573 0.000000 8.355041 3.880484 5.767369 6.201689 7.753238 3.347658 2.187668 3.325301 1.090872 2.198724 2.991165 4.619488 4.009936 3.549001 3.080453 4.777199 6.807004 4.870509 5.857743 5.982260 6.814816 7.369277 6.855095 2.410857 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1.091153 4.124881 3.580380 4.341885 5.525825 3.171325 6.653514 5.971066 7.924438 7.352100 3.916911 8.207730 3.152851 3.878241 4.676557 5.055770 5.470817 4.985120 2.342638 1.770407 0.000000 6.531424 4.253955 4.097826 5.014831 5.474352 2.929818 2.877167 2.178860 3.060960 2.718057 4.273874 3.438682 1.093046 5.490867 4.713640 2.138747 4.453738 2.631486 3.403195 4.019739 4.565277 5.704619 4.789334 2.217075 3.056904 4.142513 3.088557 2.638516 3.761144 4.523834 3.011913 4.381299 0.000000 6.499720 4.055680 2.760536 3.763246 3.781813 2.798957 3.520523 2.181526 4.116209 3.497314 4.827288 2.665152 1.091788 5.934918 5.646951 2.122188 2.797043 3.293712 2.720682 4.474290 4.064332 4.203941 4.760456 3.053296 2.564034 5.085012 4.502663 3.696277 4.302325 4.761905 2.276008 3.733894 1.755457 0.000000 8.839901 0.971528 2.579886 2.059801 4.217799 1.961929 3.264651 2.664616 3.757795 3.389519 3.943967 2.515580 4.012595 3.876001 5.421031 4.980344 3.838725 6.103494 5.148784 7.157325 6.351926 3.291770 7.245706 4.035476 2.403499 3.854794 4.823997 4.400130 3.217043 4.047042 3.557083 2.726022 4.646434 4.097947 0.000000 11.111594 3.294945 5.890191 6.030197 8.009354 3.719227 2.899827 4.714077 2.936988 4.150599 2.188102 4.718647 5.853321 1.094406 2.807954 7.047022 7.168533 7.569110 7.914901 8.800079 9.099634 7.346101 9.480173 3.842833 5.343306 2.198997 3.495637 5.022775 4.167967 3.065498 5.250812 4.450966 5.665644 6.317402 4.198676 0.000000 12.313589 4.014201 6.023775 6.288931 8.169091 4.312818 3.540230 5.643178 4.209930 5.462205 2.165878 4.781948 6.617522 1.095338 2.702369 7.988014 7.255626 8.638210 8.833166 9.953052 10.121627 7.596241 10.611242 4.274588 6.287562 3.765602 4.697484 6.374057 5.629775 2.473599 5.223382 4.163854 6.390361 6.829753 4.805042 1.763330 0.000000 11.149958 2.392882 4.688955 4.716962 6.758816 3.081777 2.905294 4.426088 3.581318 4.429712 2.189496 3.668944 5.627527 1.089273 3.477352 6.924947 6.003432 7.741612 7.575810 8.994787 8.848373 6.033377 9.473082 3.872174 4.858849 3.173749 4.417418 5.470480 4.429866 2.485049 4.404711 3.141973 5.675500 5.825462 3.103314 1.765140 1.771269 0.000000 10.875315 4.771742 6.575848 7.197753 8.718135 4.330960 2.823731 5.051705 2.891031 4.439008 2.185120 5.167193 5.561927 2.780724 1.095115 6.763523 7.609773 6.963970 7.950578 8.258884 9.111837 8.434873 9.229145 3.040533 6.029397 2.842059 2.595376 4.916180 4.993270 3.060983 5.157342 5.120837 4.904432 6.060196 5.729012 2.629821 3.057308 3.805366 0.000000 12.087948 5.218420 6.624689 7.324867 8.786116 4.803408 3.478688 5.893313 4.188671 5.667185 2.181734 5.171383 6.350929 2.745911 1.094590 7.728156 7.627525 8.124162 8.833473 9.485207 10.102572 8.560757 10.375271 3.604084 6.825708 4.172554 4.126318 6.290545 6.228991 2.467058 5.102014 4.808677 5.745389 6.574285 6.099356 3.146247 2.475769 3.735175 1.766081 0.000000 10.659518 5.001092 5.964989 6.868185 8.028774 4.146363 2.727204 4.928085 3.452998 4.791399 2.192871 4.521447 5.031846 3.481485 1.095184 6.349765 6.793972 6.642009 7.548688 8.004853 8.776473 8.001563 8.957336 2.357095 5.967976 3.880234 3.161038 5.220762 5.595415 2.501001 4.177916 4.509063 4.262335 5.279958 5.851773 3.820734 3.716092 4.341930 1.769944 1.769546 0.000000 8.191192 4.968851 2.130401 3.232283 2.155542 4.053199 5.083971 4.188127 6.150854 5.708231 5.905704 2.867277 3.684880 6.871633 6.935683 4.473530 1.078788 5.737144 4.391652 6.707834 5.586091 3.160194 6.625302 4.736472 4.164034 6.954841 6.712233 6.158132 6.305043 5.366087 2.523887 3.520794 4.268014 2.630630 4.661724 7.564650 7.569216 6.507403 7.646540 7.604197 6.615829 0.000000 4.876192 6.008835 6.132038 6.819180 7.089086 4.947924 4.823784 3.698272 4.265776 3.533104 6.248949 5.714142 2.749719 7.311621 6.429196 2.152501 6.326081 1.084822 3.389031 2.142209 3.872256 7.317232 3.376602 4.322419 4.251484 5.213747 3.942338 2.667944 4.359947 6.721325 5.380133 6.694414 2.400204 3.592870 6.355390 7.191706 8.256819 7.560698 6.275301 7.504619 5.968399 6.154860 0.000000 4.874147 4.970804 3.669391 3.897934 3.436619 4.304347 5.436959 3.168530 5.573422 4.313392 6.849146 4.392857 2.721844 7.610511 7.854161 2.155413 3.386589 3.388754 1.085236 3.871881 2.139386 3.715966 3.376631 5.313896 2.582246 6.352766 6.105681 4.323765 4.637154 6.898994 4.479519 5.421666 3.751505 2.596406 4.601091 7.826550 8.615338 7.252017 8.102253 8.819369 7.654378 3.676715 4.291849 0.000000 2.872967 7.899743 7.846158 8.330223 8.273148 7.021146 7.141643 5.561153 6.427438 5.381898 8.620397 7.761838 4.698124 9.562264 8.859973 3.416740 7.819436 2.158926 3.869767 1.083083 3.405941 8.540850 2.152330 6.740042 5.722083 7.239892 6.163929 4.400097 5.883713 9.104829 7.503321 8.807240 4.706103 5.396938 8.065448 9.350617 10.558729 9.709891 8.625185 9.942628 8.430427 7.693278 2.472361 4.954949 0.000000 2.872874 7.140317 6.112643 6.166298 5.469802 6.581626 7.568738 5.222679 7.361496 5.924380 9.064168 6.844337 4.680319 9.792117 9.942494 3.417701 5.702742 3.870572 2.156333 3.405429 1.083099 5.756542 2.154602 7.414306 4.616956 8.099973 7.730232 5.564177 6.093110 9.235135 6.882805 7.879877 5.518542 4.788359 6.767243 9.847490 10.840708 9.470332 10.033869 10.968795 9.697374 5.894860 4.955333 2.469575 4.298322 0.000000 8.751412 4.726851 3.142015 2.104011 2.154175 4.993667 6.531598 5.050245 7.154873 6.304651 7.321193 4.494679 5.625069 7.480211 8.776970 6.011625 3.146434 7.369787 5.295813 8.026623 6.154315 1.079371 7.480349 6.879531 4.214498 7.497212 8.106896 6.975326 6.179144 7.043779 5.201571 4.825740 6.617010 5.159026 3.798328 7.959559 8.267590 6.625166 9.261276 9.424940 8.948296 4.174884 8.065454 4.253716 9.097437 5.977161 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3458560 0.1331126 0.1043400 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= 670 670 670 670 670 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 2098.4102363454 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 -0.0573347874 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2093.4360147528 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 -0.0569929031 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2099.4269992696 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 -0.0576676378 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2100.0473216798 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 -0.0576023418 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2101.4167493268 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 -0.0576900037 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2102.3945727252 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 -0.0577672166 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2103.4930484595 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 -0.0578574654 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.4880214722 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 -0.0579432365 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2105.8447684841 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 -0.0580646629 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.6181599752 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 -0.0581418438 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2106.3972480232 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 -0.0581427358 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.8623716360 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 -0.0580317554 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.7588134272 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 -0.0580114221 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2105.2060972444 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 -0.0580518890 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2105.0152411432 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 -0.0580407616 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.6198890463 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 -0.0579956715 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.4888441719 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 -0.0579792887 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.5403559781 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 -0.0579799376 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.5643202234 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 -0.0579804156 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.4679862901 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 -0.0579696803 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.5551906629 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 -0.0579831318 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.5784910136 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 -0.0579814025 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.7614106144 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 -0.0580062177 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.7064040662 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 -0.0579987487 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.7344825467 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 -0.0580025606 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 1.31D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.97D-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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1399.75136603796 -1400.01022716343 -0.258861125465 -1400.36597987430 -0.355752710877 -1400.38453327208 -0.018553397778 -1400.39738511957 -0.012851847490 -1400.39789805602 -0.000512936450 -1400.39796043049 -0.000062374465 -1400.39796329292 -0.000002862431 -1400.39796355952 -0.000000266598 -1400.39796361138 -0.000000051865 -1400.39796361360 -0.000000002217 -1400.39796361414 -0.000000000544 -1400.39796361402 0.000000000127 -1400.39796361405 -0.000000000038 -1400.39796361395 0.000000000108 -1400.39796361 15 1.395728807055e+03 -7.503308876212e+03 2.594972546005e+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. -1.12482460e+00 -6.53305220e-01 1.48482420e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014856023 0.003669072 -0.003443048 -0.006644351 -0.003881945 -0.013207987 -0.000391443 -0.006409806 0.009675721 -0.001716200 -0.010290321 -0.015890394 0.001547768 0.016388996 0.000001216 0.003399797 0.003180852 0.012418128 -0.000212410 -0.001332295 0.004100549 0.001944935 0.002527354 -0.003499641 0.001938540 -0.006111934 -0.001196658 0.005741000 -0.002293032 -0.001858056 -0.002281002 0.001127079 0.001373297 -0.003910736 -0.004643229 0.006114229 -0.001368030 0.002985236 0.004902699 -0.002407450 -0.001753717 -0.003765889 0.000067142 -0.002996621 0.004008010 -0.001760063 0.000146032 0.001241046 0.001100536 0.001026135 0.016919015 -0.000563351 -0.003300296 0.003473865 -0.003320129 0.003020944 -0.002686060 0.003201316 -0.002821882 0.002943901 0.000138208 0.003546594 -0.003496946 0.000022486 0.009187794 -0.014961513 -0.007526843 -0.001913113 0.001734943 -0.000593286 0.000376310 -0.000742101 -0.001544295 -0.000280708 0.000691561 -0.000538125 0.000881631 -0.000205016 0.000245281 -0.000471456 0.001090004 0.000314253 0.000470774 0.000290689 -0.000539857 0.000081034 -0.001359600 -0.000189037 0.000720839 -0.000005031 0.001452156 -0.000102921 -0.000087757 0.000067753 -0.000406699 -0.001943735 0.000002052 -0.001116791 -0.000091598 -0.000595177 0.000537556 -0.000984953 -0.000555536 0.001684251 -0.001419979 0.001404897 -0.001019962 -0.000070793 -0.002123361 -0.000809028 0.001210370 0.000554339 0.001763155 -0.001270958 0.001232093 -0.000944339 -0.001150193 -0.001903149 -0.000803244 0.000158038 0.000873203 0.001224910 0.001572324 0.000193586 -0.000470039 -0.000111112 -0.000434135 -0.000891760 0.000528959 -0.001236475 -0.000072608 -0.000140695 0.001211927 -0.000182990 0.000197031 0.000857628 0.000686216 -0.000487794 -0.000012477 0.000087970 -0.000568085 0.016919015 0.004242875 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40204140301 -1400.40204497984 -0.000003576831 -1400.40204500317 -0.000000023328 -1400.40204501747 -0.000000014302 -1400.40204501966 -0.000000002191 -1400.40204502005 -0.000000000392 -1400.40204501998 0.000000000071 -1400.40204502005 -0.000000000066 -1400.40204502002 0.000000000032 -1400.40204502 9 1.395087524824e+03 -7.487683878876e+03 2.587523679155e+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) PT291522.500S Mon Aug 30 23:13:08 2021 -1.23106331e+00 -7.11650619e-01 1.57212951e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1400.402045 2.38E-9 1.739E-5 -6.9345325,-3.8378957,10.7724282,-6.9525566,-5.0099775,-3.7095048 C01 [X(C18H24Cl1N3O1)] -0.9508411 -0.707589 1.7574907 0.000009110 -0.000003235 -0.000007882 -0.000039187 0.000034058 -0.000012830 0.000017826 0.000056651 -0.000001326 0.000015185 0.000036481 -0.000000607 -0.000023635 -0.000024307 0.000007216 0.000010507 0.000021826 0.000042766 -0.000013646 -0.000014159 -0.000024189 0.000010748 0.000004236 -0.000028296 0.000027227 -0.000003158 -0.000030214 -0.000026340 -0.000023531 0.000034829 0.000014659 0.000005617 -0.000011086 0.000018573 -0.000019200 -0.000003219 -0.000006052 0.000012952 -0.000026936 -0.000021566 0.000013643 -0.000015362 -0.000003640 0.000008264 -0.000004906 0.000005137 -0.000001708 -0.000000873 -0.000022605 -0.000033146 -0.000052985 -0.000013221 0.000007744 -0.000003364 0.000017828 -0.000015917 0.000002886 0.000021759 0.000009410 -0.000014377 0.000013776 0.000008621 0.000007413 0.000017983 -0.000034942 0.000061149 -0.000052338 -0.000029857 0.000016410 0.000002837 -0.000003083 0.000003704 -0.000005656 0.000006650 -0.000006062 -0.000000870 0.000003492 -0.000004567 0.000014953 0.000015870 -0.000001895 -0.000001217 -0.000005488 0.000027231 -0.000003534 0.000004326 0.000003721 -0.000007378 -0.000013970 0.000006110 0.000017286 -0.000027372 0.000018155 0.000012468 0.000004764 0.000000537 -0.000004650 -0.000009923 -0.000005518 -0.000002866 0.000035690 0.000008296 0.000005374 -0.000003662 0.000006972 -0.000002420 -0.000003743 0.000010540 0.000002577 0.000007530 -0.000004544 0.000002296 -0.000013008 0.000017101 -0.000008705 0.000005604 0.000002470 0.000002606 0.000000746 -0.000004932 -0.000008654 -0.000001235 -0.000005528 0.000011021 0.000000718 0.000001195 -0.000000883 -0.000005254 -0.000006419 0.000000741 -0.000005700 -0.000007166 -0.000004902 -0.000005215 -0.000002526 0.000000035 -0.000007921 0.000005917 0.000001455 0.000003839 0.000002992 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47ClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-321 PAULAPLA Optimization ipconazole_RRR CONF80 octanol 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_RRR CONF80 octanol 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_RRR/octanol/CONF80/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 1.7705 1.4416 0.9715 1.3604 1.4653 1.3429 1.3234 1.3282 1.3583 1.5446 1.5539 1.5347 1.549 1.5467 1.0961 1.5479 1.5487 1.093 1.5553 1.0912 1.092 1.0918 1.0911 1.5353 1.5381 1.0978 1.0892 1.0912 1.5111 1.093 1.0918 1.0944 1.0953 1.0893 1.0951 1.0946 1.0952 1.3979 1.401 1.0788 1.3955 1.0848 1.3922 1.0852 1.3892 1.0831 1.3919 1.0831 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 107.1736 121.3128 109.2623 129.4123 103.0861 103.0405 108.7026 107.7433 108.976 102.5258 112.5638 115.9543 103.3044 119.1581 104.1362 116.9364 107.16 104.9776 101.9748 114.9282 108.622 111.933 111.3961 107.9256 106.0683 110.8224 110.7433 110.2298 112.0824 106.9521 106.15 111.249 109.9173 112.3917 110.1875 106.9731 116.0059 109.4084 106.7754 109.75 107.3975 107.0924 112.4013 106.8348 108.2305 111.4507 109.2121 108.5827 112.0891 109.9309 110.2141 109.3748 108.1544 106.9263 111.5265 109.709 111.9525 107.2722 107.8665 108.3469 111.0443 110.8064 111.6598 107.5182 107.8182 107.8205 121.6412 120.1565 118.1939 110.3086 122.8426 126.8486 121.3738 119.6913 118.9347 121.4151 119.6672 118.9176 118.8105 120.6386 120.5508 118.7883 120.6759 120.5355 114.3022 121.9172 123.7807 119.3436 119.2378 121.4183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 176.5358 -73.0547 53.5254 -178.6738 0.1505 52.1066 174.653 -68.5907 -126.4568 -3.9104 112.8459 -0.0543 -179.8828 178.6456 -1.1829 -0.2023 179.8379 -0.0649 179.7551 0.1721 -179.8689 72.4332 -59.2472 -175.7153 -41.4453 -173.1256 70.4062 -166.7414 61.5783 -54.8898 -70.839 167.853 46.8712 43.7413 -77.5667 161.4515 166.7862 45.4783 -75.5036 -70.0421 170.0555 50.0884 169.2893 49.3869 -70.5802 51.6791 -68.2232 171.8096 22.9965 -96.6424 144.8285 155.9765 36.3376 -82.1916 -86.617 153.7441 35.2149 66.815 -168.3983 -52.8242 -58.571 66.2157 -178.2101 -177.16 -52.3734 63.2008 -29.3258 -151.8816 89.8214 94.033 -28.5228 -146.8198 -145.0278 92.4163 -25.8807 -170.3483 67.7818 -49.8334 73.9427 -47.9273 -165.5424 -48.9863 -170.8562 71.5286 4.1151 125.9442 -114.8545 124.1409 -114.03 5.1713 -116.8566 4.9725 124.1738 60.3988 179.1063 -60.5702 -64.2124 54.4951 174.8186 179.6996 -61.5929 58.7306 -66.7131 173.8659 53.6562 61.6346 -57.7863 -177.9961 177.9152 58.4943 -61.7154 -105.5706 73.3554 16.6168 -164.4572 132.7269 -48.3471 178.8979 -1.302 -0.0485 179.7516 -178.9172 1.2125 0.0454 -179.8249 -0.0291 179.9403 -179.8307 0.1388 0.0352 -179.7883 179.9065 0.083 179.9213 0.1135 -0.0482 -179.856 -179.9245 -0.1165 -0.1008 179.7072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00154 0.00259 0.00302 0.00331 0.00439 0.00456 0.00702 0.00870 0.01153 0.01579 0.01593 0.01718 0.01740 0.01937 0.02069 0.02110 0.02244 0.02421 0.02565 0.02637 0.02851 0.02883 0.03618 0.03640 0.03740 0.03819 0.03879 0.04140 0.04192 0.04305 0.04319 0.04382 0.04448 0.04497 0.04544 0.04596 0.04684 0.04809 0.04853 0.04966 0.05489 0.05672 0.05714 0.06007 0.06215 0.06284 0.06538 0.07083 0.07309 0.08056 0.08287 0.09142 0.09339 0.10512 0.10924 0.11243 0.11516 0.11690 0.11798 0.11880 0.12140 0.12507 0.12622 0.12911 0.13432 0.14001 0.14312 0.14718 0.15071 0.15137 0.16658 0.17515 0.17964 0.18277 0.18841 0.18969 0.19221 0.19384 0.20180 0.20432 0.20888 0.21356 0.22269 0.23280 0.23623 0.24776 0.25304 0.25881 0.26233 0.26758 0.26977 0.28024 0.28351 0.28904 0.29336 0.29614 0.31486 0.31621 0.32323 0.32626 0.32768 0.32883 0.32941 0.33078 0.33109 0.33247 0.33442 0.33569 0.33832 0.33880 0.33897 0.34073 0.34337 0.34540 0.34921 0.35371 0.35549 0.35653 0.35929 0.36014 0.36073 0.36957 0.37221 0.40755 0.40807 0.40960 0.41720 0.46045 0.46126 0.46261 0.48648 0.50202 0.50986 0.56387 Angle between quadratic step and forces= 71.41 degrees. 1 2 3 0.00482019 0.00000962 0.00000000 0.00000547 0.00000015 0.00000015 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 3.34569 2.72423 1.83592 2.57075 2.76903 2.53775 2.50087 2.50989 2.56686 2.91880 2.93652 2.90025 2.92715 2.92285 2.07139 2.92511 2.92667 2.06540 2.93903 2.06215 2.06357 2.06324 2.06187 2.90122 2.90660 2.07449 2.05822 2.06198 2.85565 2.06556 2.06318 2.06813 2.06989 2.05843 2.06947 2.06848 2.06960 2.64165 2.64759 2.03861 2.63709 2.05002 2.63080 2.05080 2.62520 2.04673 2.63027 2.04676 2.03972 1.87053 2.11731 1.90699 2.25867 1.79919 1.79840 1.89722 1.88048 1.90199 1.78941 1.96461 2.02378 1.80300 2.07970 1.81752 2.04093 1.87030 1.83220 1.77980 2.00588 1.89581 1.95360 1.94423 1.88366 1.85124 1.93422 1.93284 1.92387 1.95621 1.86667 1.85267 1.94166 1.91842 1.96160 1.92314 1.86703 2.02469 1.90954 1.86358 1.91550 1.87444 1.86911 1.96177 1.86462 1.88898 1.94518 1.90611 1.89513 1.95632 1.91866 1.92360 1.90895 1.88765 1.86622 1.94651 1.91478 1.95394 1.87225 1.88263 1.89101 1.93809 1.93394 1.94883 1.87655 1.88178 1.88182 2.12304 2.09713 2.06287 1.92525 2.14401 2.21393 2.11837 2.08901 2.07580 2.11909 2.08859 2.07550 2.07364 2.10554 2.10401 2.07325 2.10619 2.10374 1.99495 2.12786 2.16038 2.08294 2.08109 2.11915 3.08113 -1.27505 0.93419 -3.11845 0.00263 0.90943 3.04827 -1.19713 -2.20709 -0.06825 1.96953 -0.00095 -3.13955 3.11795 -0.02065 -0.00353 3.13876 -0.00113 3.13732 0.00300 -3.13931 1.26420 -1.03406 -3.06681 -0.72336 -3.02161 1.22882 -2.91019 1.07474 -0.95801 -1.23637 2.92959 0.81806 0.76343 -1.35379 2.81786 2.91097 0.79375 -1.31779 -1.22247 2.96803 0.87421 2.95465 0.86196 -1.23186 0.90197 -1.19072 2.99864 0.40137 -1.68673 2.52773 2.72230 0.63421 -1.43451 -1.51175 2.68334 0.61462 1.16614 -2.93911 -0.92196 -1.02226 1.15568 -3.11035 -3.09203 -0.91409 1.10306 -0.51183 -2.65083 1.56768 1.64119 -0.49782 -2.56249 -2.53121 1.61297 -0.45170 -2.97314 1.18301 -0.86976 1.29054 -0.83649 -2.88926 -0.85497 -2.98200 1.24841 0.07182 2.19814 -2.00459 2.16667 -1.99020 0.09026 -2.03953 0.08679 2.16724 1.05416 3.12599 -1.05715 -1.12072 0.95112 3.05116 3.13635 -1.07500 1.02504 -1.16436 3.03453 0.93648 1.07573 -1.00856 -3.10662 3.10521 1.02092 -1.07714 -1.84255 1.28029 0.29002 -2.87032 2.31652 -0.84382 3.12236 -0.02272 -0.00085 3.13726 -3.12269 0.02116 0.00079 -3.13854 -0.00051 3.14055 -3.13864 0.00242 0.00061 -3.13790 3.13996 0.00145 3.14022 0.00198 -0.00084 -3.13908 -3.14028 -0.00203 -0.00176 3.13648 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00006 -0.00005 -0.00004 -0.00004 0.00001 -0.00002 -0.00006 0.00001 0.00001 0.00000 -0.00000 -0.00003 0.00001 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00003 -0.00000 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00003 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00003 -0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 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1.07719 -1.00711 -3.10512 3.10649 1.02219 -1.07582 -1.84383 1.27893 0.28858 -2.87184 2.31513 -0.84529 3.12221 -0.02264 -0.00091 3.13743 -3.12265 0.02105 0.00075 -3.13873 -0.00045 3.14068 -3.13881 0.00232 0.00075 -3.13798 3.14025 0.00152 3.14040 0.00203 -0.00073 -3.13911 -3.14056 -0.00218 -0.00182 3.13656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000012 0.023071 0.004819 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.224212e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2104.7344825467 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 -0.0580025606 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.982484 0.000000 8.464026 2.999415 0.000000 8.663447 2.853453 1.360381 0.000000 8.179140 4.901971 2.192168 2.253010 0.000000 8.315968 1.441602 2.493315 2.990061 4.540155 0.000000 8.902392 2.427315 3.857543 4.496943 5.952558 1.544561 0.000000 6.790975 2.420398 3.021760 3.424984 4.558938 1.553938 2.416916 0.000000 8.324835 2.911943 4.881521 5.291985 6.806780 2.426139 1.548979 2.480749 0.000000 6.961533 2.858295 4.471785 4.716350 6.063879 2.410155 2.480279 1.547902 1.555269 0.000000 10.447456 3.069628 4.629651 5.226571 6.817786 2.665689 1.546707 3.890772 2.638608 3.883617 0.000000 8.861838 2.423334 1.465305 2.463678 3.623343 1.534747 2.561309 2.618720 3.826163 3.840797 3.216496 0.000000 6.074189 3.824850 3.386136 4.174165 4.573832 2.615718 3.129570 1.548728 3.338554 2.566210 4.603008 3.073106 0.000000 11.254646 3.017785 5.246507 5.485169 7.401231 3.330611 2.613749 4.597151 3.218569 4.391496 1.535261 4.021470 5.651437 0.000000 11.003008 4.514211 5.955193 6.678885 8.108947 3.956712 2.517767 4.904791 3.163942 4.632925 1.538106 4.500565 5.336596 2.513704 0.000000 4.563292 4.929935 4.430578 5.001948 5.057162 3.939614 4.495157 2.538168 4.331162 3.189681 6.016970 4.448896 1.511147 6.978571 6.677551 0.000000 8.174265 4.302125 1.342922 2.204410 1.328175 3.642212 4.909076 3.822183 5.907432 5.362124 5.747344 2.539536 3.697601 6.509827 6.950594 4.479304 0.000000 4.028882 5.919828 5.765780 6.350386 6.442604 4.930211 5.140125 3.519067 4.668734 3.628865 6.645835 5.608154 2.540482 7.642299 7.043885 1.397900 5.838240 0.000000 4.026530 5.355409 4.443728 4.776903 4.472149 4.581076 5.473029 3.218125 5.385956 4.074771 6.970090 4.897923 2.524616 7.805093 7.811647 1.401044 4.256235 2.401600 0.000000 2.734034 7.065863 6.843131 7.302574 7.201754 6.191516 6.486022 4.704921 5.901270 4.740077 8.003773 6.860213 3.827477 8.935432 8.399636 2.435713 6.787920 1.395485 2.786687 0.000000 2.734800 6.592886 5.759035 5.967930 5.488330 5.911850 6.752905 4.479701 6.486872 5.090962 8.274909 6.284226 3.814586 9.073752 9.056769 2.436053 5.470009 2.787481 1.392162 2.425506 0.000000 8.467245 4.129078 2.101734 1.323406 1.358323 4.161064 5.678417 4.292891 6.423084 5.663428 6.485774 3.509884 4.758633 6.805464 7.900638 5.302494 2.103150 6.690566 4.747402 7.470853 5.774314 0.000000 1.770461 7.338932 6.820628 7.120437 6.777244 6.587743 7.168932 5.077017 6.688665 5.352973 8.711876 7.127390 4.303759 9.563622 9.297423 2.792833 6.613853 2.397023 2.396197 1.389194 1.391879 7.060347 0.000000 8.634084 3.326044 3.977505 4.881791 5.960869 2.100988 1.096132 2.639877 2.145399 2.906697 2.114267 2.677909 2.755282 3.494204 2.613598 4.163279 4.793951 4.727265 5.263463 6.117687 6.542366 5.935762 6.884872 0.000000 6.484497 2.549474 2.867817 2.900682 4.019540 2.166556 3.363879 1.092963 3.379276 2.196577 4.733622 2.981649 2.152927 5.232629 5.879197 2.673956 3.587899 3.809449 2.852392 4.777626 4.045881 3.597188 4.853989 3.683166 0.000000 9.066277 2.960492 5.456071 5.663992 7.417860 2.984815 2.189034 3.248447 1.091244 2.187098 2.762693 4.419058 4.332921 2.797043 3.297885 5.266169 6.600926 5.594773 6.219943 6.747342 7.277012 6.861914 7.490552 3.026921 3.961179 0.000000 8.361885 3.983398 5.699566 6.246312 7.588854 3.325841 2.188600 3.215021 1.091995 2.210942 3.084192 4.582820 3.665365 3.843738 3.074088 4.537472 6.614002 4.577774 5.755935 5.795547 6.771740 7.331923 6.769468 2.344334 4.188278 1.754469 0.000000 6.190859 3.934108 5.213744 5.532650 6.610136 3.348086 3.279977 2.193873 2.214644 1.091820 4.707375 4.656119 2.625146 5.333687 5.215977 2.802625 5.924179 2.845013 3.818280 3.871432 4.639363 6.342534 4.642250 3.429291 2.764941 2.902568 2.383321 0.000000 7.185252 2.795848 4.826653 4.762157 6.313398 2.894821 3.180834 2.176508 2.186450 1.091095 4.397964 4.364421 3.438542 4.546984 5.264324 3.865957 5.795899 4.324542 4.484120 5.245904 5.377802 5.700328 5.695637 3.829199 2.363069 2.310984 2.953513 1.754447 0.000000 10.812022 3.338909 4.233899 4.953233 6.388163 2.838074 2.139514 4.229264 3.534623 4.579919 1.097771 2.818640 4.788512 2.137749 2.136214 6.279559 5.272775 7.044791 7.141374 8.421478 8.500376 6.159357 9.049664 2.414803 5.000373 3.778877 3.999892 5.418674 5.133446 0.000000 8.754448 3.373018 2.063447 3.322515 3.912818 2.182733 2.749345 2.959291 4.074667 4.175604 3.418502 1.089163 2.866180 4.539914 4.417573 4.283453 2.634317 5.355882 4.870949 6.644391 6.253353 4.149313 7.005951 2.414075 3.506066 4.838525 4.609944 4.813851 4.903798 2.927304 0.000000 9.939435 2.588327 2.082815 2.804286 4.159317 2.155969 2.881211 3.533949 4.275972 4.561828 2.985580 1.091153 4.124881 3.580380 4.341885 5.525825 3.171325 6.653514 5.971066 7.924438 7.352100 3.916911 8.207730 3.152851 3.878241 4.676557 5.055770 5.470817 4.985120 2.342638 1.770407 0.000000 6.531424 4.253955 4.097826 5.014831 5.474352 2.929818 2.877167 2.178860 3.060960 2.718057 4.273874 3.438682 1.093046 5.490867 4.713640 2.138747 4.453738 2.631486 3.403195 4.019739 4.565277 5.704619 4.789334 2.217075 3.056904 4.142513 3.088557 2.638516 3.761144 4.523834 3.011913 4.381299 0.000000 6.499720 4.055680 2.760536 3.763246 3.781813 2.798957 3.520523 2.181526 4.116209 3.497314 4.827288 2.665152 1.091788 5.934918 5.646951 2.122188 2.797043 3.293712 2.720682 4.474290 4.064332 4.203941 4.760456 3.053296 2.564034 5.085012 4.502663 3.696277 4.302325 4.761905 2.276008 3.733894 1.755457 0.000000 8.839901 0.971528 2.579886 2.059801 4.217799 1.961929 3.264651 2.664616 3.757795 3.389519 3.943967 2.515580 4.012595 3.876001 5.421031 4.980344 3.838725 6.103494 5.148784 7.157325 6.351926 3.291770 7.245706 4.035476 2.403499 3.854794 4.823997 4.400130 3.217043 4.047042 3.557083 2.726022 4.646434 4.097947 0.000000 11.111594 3.294945 5.890191 6.030197 8.009354 3.719227 2.899827 4.714077 2.936988 4.150599 2.188102 4.718647 5.853321 1.094406 2.807954 7.047022 7.168533 7.569110 7.914901 8.800079 9.099634 7.346101 9.480173 3.842833 5.343306 2.198997 3.495637 5.022775 4.167967 3.065498 5.250812 4.450966 5.665644 6.317402 4.198676 0.000000 12.313589 4.014201 6.023775 6.288931 8.169091 4.312818 3.540230 5.643178 4.209930 5.462205 2.165878 4.781948 6.617522 1.095338 2.702369 7.988014 7.255626 8.638210 8.833166 9.953052 10.121627 7.596241 10.611242 4.274588 6.287562 3.765602 4.697484 6.374057 5.629775 2.473599 5.223382 4.163854 6.390361 6.829753 4.805042 1.763330 0.000000 11.149958 2.392882 4.688955 4.716962 6.758816 3.081777 2.905294 4.426088 3.581318 4.429712 2.189496 3.668944 5.627527 1.089273 3.477352 6.924947 6.003432 7.741612 7.575810 8.994787 8.848373 6.033377 9.473082 3.872174 4.858849 3.173749 4.417418 5.470480 4.429866 2.485049 4.404711 3.141973 5.675500 5.825462 3.103314 1.765140 1.771269 0.000000 10.875315 4.771742 6.575848 7.197753 8.718135 4.330960 2.823731 5.051705 2.891031 4.439008 2.185120 5.167193 5.561927 2.780724 1.095115 6.763523 7.609773 6.963970 7.950578 8.258884 9.111837 8.434873 9.229145 3.040533 6.029397 2.842059 2.595376 4.916180 4.993270 3.060983 5.157342 5.120837 4.904432 6.060196 5.729012 2.629821 3.057308 3.805366 0.000000 12.087948 5.218420 6.624689 7.324867 8.786116 4.803408 3.478688 5.893313 4.188671 5.667185 2.181734 5.171383 6.350929 2.745911 1.094590 7.728156 7.627525 8.124162 8.833473 9.485207 10.102572 8.560757 10.375271 3.604084 6.825708 4.172554 4.126318 6.290545 6.228991 2.467058 5.102014 4.808677 5.745389 6.574285 6.099356 3.146247 2.475769 3.735175 1.766081 0.000000 10.659518 5.001092 5.964989 6.868185 8.028774 4.146363 2.727204 4.928085 3.452998 4.791399 2.192871 4.521447 5.031846 3.481485 1.095184 6.349765 6.793972 6.642009 7.548688 8.004853 8.776473 8.001563 8.957336 2.357095 5.967976 3.880234 3.161038 5.220762 5.595415 2.501001 4.177916 4.509063 4.262335 5.279958 5.851773 3.820734 3.716092 4.341930 1.769944 1.769546 0.000000 8.191192 4.968851 2.130401 3.232283 2.155542 4.053199 5.083971 4.188127 6.150854 5.708231 5.905704 2.867277 3.684880 6.871633 6.935683 4.473530 1.078788 5.737144 4.391652 6.707834 5.586091 3.160194 6.625302 4.736472 4.164034 6.954841 6.712233 6.158132 6.305043 5.366087 2.523887 3.520794 4.268014 2.630630 4.661724 7.564650 7.569216 6.507403 7.646540 7.604197 6.615829 0.000000 4.876192 6.008835 6.132038 6.819180 7.089086 4.947924 4.823784 3.698272 4.265776 3.533104 6.248949 5.714142 2.749719 7.311621 6.429196 2.152501 6.326081 1.084822 3.389031 2.142209 3.872256 7.317232 3.376602 4.322419 4.251484 5.213747 3.942338 2.667944 4.359947 6.721325 5.380133 6.694414 2.400204 3.592870 6.355390 7.191706 8.256819 7.560698 6.275301 7.504619 5.968399 6.154860 0.000000 4.874147 4.970804 3.669391 3.897934 3.436619 4.304347 5.436959 3.168530 5.573422 4.313392 6.849146 4.392857 2.721844 7.610511 7.854161 2.155413 3.386589 3.388754 1.085236 3.871881 2.139386 3.715966 3.376631 5.313896 2.582246 6.352766 6.105681 4.323765 4.637154 6.898994 4.479519 5.421666 3.751505 2.596406 4.601091 7.826550 8.615338 7.252017 8.102253 8.819369 7.654378 3.676715 4.291849 0.000000 2.872967 7.899743 7.846158 8.330223 8.273148 7.021146 7.141643 5.561153 6.427438 5.381898 8.620397 7.761838 4.698124 9.562264 8.859973 3.416740 7.819436 2.158926 3.869767 1.083083 3.405941 8.540850 2.152330 6.740042 5.722083 7.239892 6.163929 4.400097 5.883713 9.104829 7.503321 8.807240 4.706103 5.396938 8.065448 9.350617 10.558729 9.709891 8.625185 9.942628 8.430427 7.693278 2.472361 4.954949 0.000000 2.872874 7.140317 6.112643 6.166298 5.469802 6.581626 7.568738 5.222679 7.361496 5.924380 9.064168 6.844337 4.680319 9.792117 9.942494 3.417701 5.702742 3.870572 2.156333 3.405429 1.083099 5.756542 2.154602 7.414306 4.616956 8.099973 7.730232 5.564177 6.093110 9.235135 6.882805 7.879877 5.518542 4.788359 6.767243 9.847490 10.840708 9.470332 10.033869 10.968795 9.697374 5.894860 4.955333 2.469575 4.298322 0.000000 8.751412 4.726851 3.142015 2.104011 2.154175 4.993667 6.531598 5.050245 7.154873 6.304651 7.321193 4.494679 5.625069 7.480211 8.776970 6.011625 3.146434 7.369787 5.295813 8.026623 6.154315 1.079371 7.480349 6.879531 4.214498 7.497212 8.106896 6.975326 6.179144 7.043779 5.201571 4.825740 6.617010 5.159026 3.798328 7.959559 8.267590 6.625166 9.261276 9.424940 8.948296 4.174884 8.065454 4.253716 9.097437 5.977161 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3458560 0.1331126 0.1043400 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= 1.31D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.97D-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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40204502006 -1400.40204502 1 1.395087525545e+03 -7.487683881865e+03 2.587523681423e+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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14560 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.04D-14 1.00D-09 XBig12= 2.42D+02 6.92D+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= 3.61D+01 1.05D+00. 141 vectors produced by pass 2 Test12= 5.04D-14 1.00D-09 XBig12= 2.52D-01 4.67D-02. 141 vectors produced by pass 3 Test12= 5.04D-14 1.00D-09 XBig12= 1.14D-03 2.77D-03. 141 vectors produced by pass 4 Test12= 5.04D-14 1.00D-09 XBig12= 3.51D-06 2.22D-04. 118 vectors produced by pass 5 Test12= 5.04D-14 1.00D-09 XBig12= 6.92D-09 1.01D-05. 34 vectors produced by pass 6 Test12= 5.04D-14 1.00D-09 XBig12= 1.04D-11 3.21D-07. 3 vectors produced by pass 7 Test12= 5.04D-14 1.00D-09 XBig12= 1.19D-14 8.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 860 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.184 15.862 333.336 -9.894 -15.362 269.883 387.130 15.661 365.418 -10.442 -20.089 310.833 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT148980.600S Tue Aug 31 00:56:46 2021 -1.23106389e+00 -7.11650869e-01 1.57212967e+00 3.72184051e+02 1.58616164e+01 3.33335589e+02 -9.89431251e+00 -1.53616164e+01 2.69882876e+02 -6.6309 -4.1967 -0.0013 -0.0007 0.0008 5.7027 21.0653 36.1861 39.8094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2966 35.8461 39.7799 47.4031 53.3875 66.7113 78.4872 110.2701 115.8954 148.4662 151.8505 174.2686 228.1898 231.0177 257.2348 261.7340 268.2286 305.8566 313.0592 315.2543 324.1943 351.0299 385.9330 402.1047 415.6839 421.3507 433.5801 469.4621 503.7186 507.4959 558.6512 577.8147 644.6234 647.3435 660.7183 667.1158 687.8859 694.5445 726.5284 738.6264 775.3411 797.3121 827.7058 836.3668 844.2967 870.3026 879.0261 882.4524 900.4998 912.9692 937.4750 940.1574 953.5083 957.5045 961.1024 969.5922 971.8919 986.9283 1019.7303 1026.1952 1029.7180 1042.6726 1055.7797 1078.5267 1092.2199 1094.8505 1120.5408 1136.9992 1149.0894 1157.7853 1171.1172 1194.3217 1205.8281 1206.6443 1215.2867 1226.5301 1231.2096 1238.9664 1255.5228 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2.1082 2.9500 2.8233 1.6965 1.5403 1.8733 2.7723 1.6888 1.6380 1.3813 1.3808 1.9566 2.4406 2.3691 1.6924 1.3041 1.3662 2.3981 1.3493 2.1842 1.8270 1.4982 1.4467 1.4178 1.4919 1.4420 1.3695 1.9421 1.4302 1.5641 1.2305 1.2728 1.3718 2.0501 1.6216 1.2461 1.0751 2.3569 1.0601 1.1247 1.0534 1.1267 1.0967 1.0579 2.2812 3.2660 6.4055 5.7326 1.0826 1.0363 1.0733 1.0494 1.0702 1.0623 1.0684 1.0690 1.1013 1.1012 1.0945 1.0691 1.1041 1.1002 1.1036 1.0968 1.1040 1.0897 1.0898 1.0942 1.0949 1.0970 1.1008 1.0671 0.0016 0.0025 0.0055 0.0043 0.0078 0.0103 0.0106 0.0336 0.0336 0.0544 0.0767 0.0892 0.0717 0.0447 0.0635 0.0834 0.1366 0.1776 0.3370 0.2200 0.2634 0.2941 0.2899 0.2046 0.3315 0.3053 0.2727 0.4161 0.1739 0.4187 0.4926 0.5349 1.6197 0.9500 1.1458 0.9420 0.9227 0.9943 1.1435 1.1621 1.1548 0.6591 0.9425 0.5215 1.0787 1.0724 1.2491 0.6729 0.6801 1.0591 0.6973 0.9146 1.3483 3.4908 0.9497 0.8757 0.8988 0.7813 1.2354 2.6459 3.0841 1.7822 1.2582 1.4449 2.0735 1.9940 1.2550 1.1732 1.4574 2.1895 1.3647 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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 31-Aug-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=n-Octanol) 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_RRR/octanol/CONF80 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction ipconazole_RRR CONF80 octanol 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 2104.7344825467 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 -0.0580025606 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.982484 0.000000 8.464026 2.999415 0.000000 8.663447 2.853453 1.360381 0.000000 8.179140 4.901971 2.192168 2.253010 0.000000 8.315968 1.441602 2.493315 2.990061 4.540155 0.000000 8.902392 2.427315 3.857543 4.496943 5.952558 1.544561 0.000000 6.790975 2.420398 3.021760 3.424984 4.558938 1.553938 2.416916 0.000000 8.324835 2.911943 4.881521 5.291985 6.806780 2.426139 1.548979 2.480749 0.000000 6.961533 2.858295 4.471785 4.716350 6.063879 2.410155 2.480279 1.547902 1.555269 0.000000 10.447456 3.069628 4.629651 5.226571 6.817786 2.665689 1.546707 3.890772 2.638608 3.883617 0.000000 8.861838 2.423334 1.465305 2.463678 3.623343 1.534747 2.561309 2.618720 3.826163 3.840797 3.216496 0.000000 6.074189 3.824850 3.386136 4.174165 4.573832 2.615718 3.129570 1.548728 3.338554 2.566210 4.603008 3.073106 0.000000 11.254646 3.017785 5.246507 5.485169 7.401231 3.330611 2.613749 4.597151 3.218569 4.391496 1.535261 4.021470 5.651437 0.000000 11.003008 4.514211 5.955193 6.678885 8.108947 3.956712 2.517767 4.904791 3.163942 4.632925 1.538106 4.500565 5.336596 2.513704 0.000000 4.563292 4.929935 4.430578 5.001948 5.057162 3.939614 4.495157 2.538168 4.331162 3.189681 6.016970 4.448896 1.511147 6.978571 6.677551 0.000000 8.174265 4.302125 1.342922 2.204410 1.328175 3.642212 4.909076 3.822183 5.907432 5.362124 5.747344 2.539536 3.697601 6.509827 6.950594 4.479304 0.000000 4.028882 5.919828 5.765780 6.350386 6.442604 4.930211 5.140125 3.519067 4.668734 3.628865 6.645835 5.608154 2.540482 7.642299 7.043885 1.397900 5.838240 0.000000 4.026530 5.355409 4.443728 4.776903 4.472149 4.581076 5.473029 3.218125 5.385956 4.074771 6.970090 4.897923 2.524616 7.805093 7.811647 1.401044 4.256235 2.401600 0.000000 2.734034 7.065863 6.843131 7.302574 7.201754 6.191516 6.486022 4.704921 5.901270 4.740077 8.003773 6.860213 3.827477 8.935432 8.399636 2.435713 6.787920 1.395485 2.786687 0.000000 2.734800 6.592886 5.759035 5.967930 5.488330 5.911850 6.752905 4.479701 6.486872 5.090962 8.274909 6.284226 3.814586 9.073752 9.056769 2.436053 5.470009 2.787481 1.392162 2.425506 0.000000 8.467245 4.129078 2.101734 1.323406 1.358323 4.161064 5.678417 4.292891 6.423084 5.663428 6.485774 3.509884 4.758633 6.805464 7.900638 5.302494 2.103150 6.690566 4.747402 7.470853 5.774314 0.000000 1.770461 7.338932 6.820628 7.120437 6.777244 6.587743 7.168932 5.077017 6.688665 5.352973 8.711876 7.127390 4.303759 9.563622 9.297423 2.792833 6.613853 2.397023 2.396197 1.389194 1.391879 7.060347 0.000000 8.634084 3.326044 3.977505 4.881791 5.960869 2.100988 1.096132 2.639877 2.145399 2.906697 2.114267 2.677909 2.755282 3.494204 2.613598 4.163279 4.793951 4.727265 5.263463 6.117687 6.542366 5.935762 6.884872 0.000000 6.484497 2.549474 2.867817 2.900682 4.019540 2.166556 3.363879 1.092963 3.379276 2.196577 4.733622 2.981649 2.152927 5.232629 5.879197 2.673956 3.587899 3.809449 2.852392 4.777626 4.045881 3.597188 4.853989 3.683166 0.000000 9.066277 2.960492 5.456071 5.663992 7.417860 2.984815 2.189034 3.248447 1.091244 2.187098 2.762693 4.419058 4.332921 2.797043 3.297885 5.266169 6.600926 5.594773 6.219943 6.747342 7.277012 6.861914 7.490552 3.026921 3.961179 0.000000 8.361885 3.983398 5.699566 6.246312 7.588854 3.325841 2.188600 3.215021 1.091995 2.210942 3.084192 4.582820 3.665365 3.843738 3.074088 4.537472 6.614002 4.577774 5.755935 5.795547 6.771740 7.331923 6.769468 2.344334 4.188278 1.754469 0.000000 6.190859 3.934108 5.213744 5.532650 6.610136 3.348086 3.279977 2.193873 2.214644 1.091820 4.707375 4.656119 2.625146 5.333687 5.215977 2.802625 5.924179 2.845013 3.818280 3.871432 4.639363 6.342534 4.642250 3.429291 2.764941 2.902568 2.383321 0.000000 7.185252 2.795848 4.826653 4.762157 6.313398 2.894821 3.180834 2.176508 2.186450 1.091095 4.397964 4.364421 3.438542 4.546984 5.264324 3.865957 5.795899 4.324542 4.484120 5.245904 5.377802 5.700328 5.695637 3.829199 2.363069 2.310984 2.953513 1.754447 0.000000 10.812022 3.338909 4.233899 4.953233 6.388163 2.838074 2.139514 4.229264 3.534623 4.579919 1.097771 2.818640 4.788512 2.137749 2.136214 6.279559 5.272775 7.044791 7.141374 8.421478 8.500376 6.159357 9.049664 2.414803 5.000373 3.778877 3.999892 5.418674 5.133446 0.000000 8.754448 3.373018 2.063447 3.322515 3.912818 2.182733 2.749345 2.959291 4.074667 4.175604 3.418502 1.089163 2.866180 4.539914 4.417573 4.283453 2.634317 5.355882 4.870949 6.644391 6.253353 4.149313 7.005951 2.414075 3.506066 4.838525 4.609944 4.813851 4.903798 2.927304 0.000000 9.939435 2.588327 2.082815 2.804286 4.159317 2.155969 2.881211 3.533949 4.275972 4.561828 2.985580 1.091153 4.124881 3.580380 4.341885 5.525825 3.171325 6.653514 5.971066 7.924438 7.352100 3.916911 8.207730 3.152851 3.878241 4.676557 5.055770 5.470817 4.985120 2.342638 1.770407 0.000000 6.531424 4.253955 4.097826 5.014831 5.474352 2.929818 2.877167 2.178860 3.060960 2.718057 4.273874 3.438682 1.093046 5.490867 4.713640 2.138747 4.453738 2.631486 3.403195 4.019739 4.565277 5.704619 4.789334 2.217075 3.056904 4.142513 3.088557 2.638516 3.761144 4.523834 3.011913 4.381299 0.000000 6.499720 4.055680 2.760536 3.763246 3.781813 2.798957 3.520523 2.181526 4.116209 3.497314 4.827288 2.665152 1.091788 5.934918 5.646951 2.122188 2.797043 3.293712 2.720682 4.474290 4.064332 4.203941 4.760456 3.053296 2.564034 5.085012 4.502663 3.696277 4.302325 4.761905 2.276008 3.733894 1.755457 0.000000 8.839901 0.971528 2.579886 2.059801 4.217799 1.961929 3.264651 2.664616 3.757795 3.389519 3.943967 2.515580 4.012595 3.876001 5.421031 4.980344 3.838725 6.103494 5.148784 7.157325 6.351926 3.291770 7.245706 4.035476 2.403499 3.854794 4.823997 4.400130 3.217043 4.047042 3.557083 2.726022 4.646434 4.097947 0.000000 11.111594 3.294945 5.890191 6.030197 8.009354 3.719227 2.899827 4.714077 2.936988 4.150599 2.188102 4.718647 5.853321 1.094406 2.807954 7.047022 7.168533 7.569110 7.914901 8.800079 9.099634 7.346101 9.480173 3.842833 5.343306 2.198997 3.495637 5.022775 4.167967 3.065498 5.250812 4.450966 5.665644 6.317402 4.198676 0.000000 12.313589 4.014201 6.023775 6.288931 8.169091 4.312818 3.540230 5.643178 4.209930 5.462205 2.165878 4.781948 6.617522 1.095338 2.702369 7.988014 7.255626 8.638210 8.833166 9.953052 10.121627 7.596241 10.611242 4.274588 6.287562 3.765602 4.697484 6.374057 5.629775 2.473599 5.223382 4.163854 6.390361 6.829753 4.805042 1.763330 0.000000 11.149958 2.392882 4.688955 4.716962 6.758816 3.081777 2.905294 4.426088 3.581318 4.429712 2.189496 3.668944 5.627527 1.089273 3.477352 6.924947 6.003432 7.741612 7.575810 8.994787 8.848373 6.033377 9.473082 3.872174 4.858849 3.173749 4.417418 5.470480 4.429866 2.485049 4.404711 3.141973 5.675500 5.825462 3.103314 1.765140 1.771269 0.000000 10.875315 4.771742 6.575848 7.197753 8.718135 4.330960 2.823731 5.051705 2.891031 4.439008 2.185120 5.167193 5.561927 2.780724 1.095115 6.763523 7.609773 6.963970 7.950578 8.258884 9.111837 8.434873 9.229145 3.040533 6.029397 2.842059 2.595376 4.916180 4.993270 3.060983 5.157342 5.120837 4.904432 6.060196 5.729012 2.629821 3.057308 3.805366 0.000000 12.087948 5.218420 6.624689 7.324867 8.786116 4.803408 3.478688 5.893313 4.188671 5.667185 2.181734 5.171383 6.350929 2.745911 1.094590 7.728156 7.627525 8.124162 8.833473 9.485207 10.102572 8.560757 10.375271 3.604084 6.825708 4.172554 4.126318 6.290545 6.228991 2.467058 5.102014 4.808677 5.745389 6.574285 6.099356 3.146247 2.475769 3.735175 1.766081 0.000000 10.659518 5.001092 5.964989 6.868185 8.028774 4.146363 2.727204 4.928085 3.452998 4.791399 2.192871 4.521447 5.031846 3.481485 1.095184 6.349765 6.793972 6.642009 7.548688 8.004853 8.776473 8.001563 8.957336 2.357095 5.967976 3.880234 3.161038 5.220762 5.595415 2.501001 4.177916 4.509063 4.262335 5.279958 5.851773 3.820734 3.716092 4.341930 1.769944 1.769546 0.000000 8.191192 4.968851 2.130401 3.232283 2.155542 4.053199 5.083971 4.188127 6.150854 5.708231 5.905704 2.867277 3.684880 6.871633 6.935683 4.473530 1.078788 5.737144 4.391652 6.707834 5.586091 3.160194 6.625302 4.736472 4.164034 6.954841 6.712233 6.158132 6.305043 5.366087 2.523887 3.520794 4.268014 2.630630 4.661724 7.564650 7.569216 6.507403 7.646540 7.604197 6.615829 0.000000 4.876192 6.008835 6.132038 6.819180 7.089086 4.947924 4.823784 3.698272 4.265776 3.533104 6.248949 5.714142 2.749719 7.311621 6.429196 2.152501 6.326081 1.084822 3.389031 2.142209 3.872256 7.317232 3.376602 4.322419 4.251484 5.213747 3.942338 2.667944 4.359947 6.721325 5.380133 6.694414 2.400204 3.592870 6.355390 7.191706 8.256819 7.560698 6.275301 7.504619 5.968399 6.154860 0.000000 4.874147 4.970804 3.669391 3.897934 3.436619 4.304347 5.436959 3.168530 5.573422 4.313392 6.849146 4.392857 2.721844 7.610511 7.854161 2.155413 3.386589 3.388754 1.085236 3.871881 2.139386 3.715966 3.376631 5.313896 2.582246 6.352766 6.105681 4.323765 4.637154 6.898994 4.479519 5.421666 3.751505 2.596406 4.601091 7.826550 8.615338 7.252017 8.102253 8.819369 7.654378 3.676715 4.291849 0.000000 2.872967 7.899743 7.846158 8.330223 8.273148 7.021146 7.141643 5.561153 6.427438 5.381898 8.620397 7.761838 4.698124 9.562264 8.859973 3.416740 7.819436 2.158926 3.869767 1.083083 3.405941 8.540850 2.152330 6.740042 5.722083 7.239892 6.163929 4.400097 5.883713 9.104829 7.503321 8.807240 4.706103 5.396938 8.065448 9.350617 10.558729 9.709891 8.625185 9.942628 8.430427 7.693278 2.472361 4.954949 0.000000 2.872874 7.140317 6.112643 6.166298 5.469802 6.581626 7.568738 5.222679 7.361496 5.924380 9.064168 6.844337 4.680319 9.792117 9.942494 3.417701 5.702742 3.870572 2.156333 3.405429 1.083099 5.756542 2.154602 7.414306 4.616956 8.099973 7.730232 5.564177 6.093110 9.235135 6.882805 7.879877 5.518542 4.788359 6.767243 9.847490 10.840708 9.470332 10.033869 10.968795 9.697374 5.894860 4.955333 2.469575 4.298322 0.000000 8.751412 4.726851 3.142015 2.104011 2.154175 4.993667 6.531598 5.050245 7.154873 6.304651 7.321193 4.494679 5.625069 7.480211 8.776970 6.011625 3.146434 7.369787 5.295813 8.026623 6.154315 1.079371 7.480349 6.879531 4.214498 7.497212 8.106896 6.975326 6.179144 7.043779 5.201571 4.825740 6.617010 5.159026 3.798328 7.959559 8.267590 6.625166 9.261276 9.424940 8.948296 4.174884 8.065454 4.253716 9.097437 5.977161 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3458560 0.1331126 0.1043400 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= 1.31D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.97D-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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40204501996 -1400.40204502 1 1.395087524779e+03 -7.487683881479e+03 2.587523681803e+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. PT1258.700S Tue Aug 31 00:57:45 2021 GINC-CIBELES2-321 PAULAPLA 31-Aug-2021 0 Wavefunction ipconazole_RRR CONF80 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.402045 RMSD=2.683e-09 Dipole=-0.9508408,-0.7075887,1.7574906 Quadrupole=-6.9345311,-3.8378951,10.7724262,-6.9525544,-5.0099786,-3.7095048 PG=C01 [X(C18H24Cl1N3O1)] 0 5.9374419413 1.9299378532 -0.3819119065 0 -2.3993252492 -1.2487590994 -1.4207617124 0 -2.5123363042 1.4810801117 -0.1831434428 0 -2.6425833924 1.5921008759 -1.5327157199 0 -2.0695793925 3.5791795489 -0.6387143414 0 -1.8680760757 -0.9267294963 -0.1198825747 0 -1.864555472 -2.2068261644 0.7444145328 0 -0.352141889 -0.6292849866 -0.2877919328 0 -0.7160493979 -3.0469421517 0.1324709686 0 0.2196495595 -2.0357662819 -0.5892311963 0 -3.2007056322 -2.9378573678 1.0138541074 0 -2.7089875613 0.1986894897 0.4979748142 0 0.3262302842 0.0190948929 0.9442687998 0 -3.8710266784 -3.586393351 -0.2056120159 0 -2.9937428964 -3.9917214956 2.114902589 0 1.7279766134 0.4929330772 0.6374278813 0 -2.1717179174 2.6749677238 0.3287650255 0 2.8527752307 -0.1964839689 1.0996587949 0 1.9285120621 1.6367585432 -0.1463923699 0 4.1447501887 0.2333111802 0.7939527424 0 3.2081981878 2.0837862218 -0.4637002855 0 -2.3647870885 2.8664830005 -1.7567292039 0 4.3045874294 1.3708756327 0.0127617137 0 -1.5255588776 -1.8642050778 1.7288929084 0 -0.2208564053 0.0450867091 -1.1378246948 0 -1.105665189 -3.7755540347 -0.5803675896 0 -0.1923214267 -3.6092259499 0.9083564732 0 1.2569306213 -2.1203061205 -0.2591219325 0 0.2119668011 -2.2173819961 -1.665077292 0 -3.897351936 -2.1883820144 1.4114351983 0 -2.4558528069 0.3558651186 1.54558839 0 -3.7657757812 -0.0646971775 0.43133135 0 0.3577323515 -0.6950813738 1.7711354318 0 -0.2554285886 0.8770232734 1.2872441215 0 -2.4433673583 -0.4200020557 -1.9258257301 0 -3.2278752965 -4.3459460621 -0.6607615082 0 -4.7956838931 -4.0858033515 0.1031983266 0 -4.1170146278 -2.8533882696 -0.9728853439 0 -2.3336221222 -4.7950890416 1.7712207826 0 -3.9468459894 -4.4479400211 2.4005371761 0 -2.5486119897 -3.554103855 3.0147786848 0 -2.0099422428 2.8347433561 1.3833194244 0 2.7256424219 -1.0829848235 1.7118616389 0 1.0721734369 2.1918951181 -0.5155062085 0 5.007920695 -0.3094431672 1.1592240428 0 3.3494136775 2.9716123487 -1.0677914949 0 -2.3772555681 3.2870866227 -2.7507006152 Gaussian 16 31-Aug-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=n-Octanol) 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_RRR/octanol/CONF80 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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_RRR CONF80 octanol 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 2104.7344825467 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 -0.0580025606 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.982484 0.000000 8.464026 2.999415 0.000000 8.663447 2.853453 1.360381 0.000000 8.179140 4.901971 2.192168 2.253010 0.000000 8.315968 1.441602 2.493315 2.990061 4.540155 0.000000 8.902392 2.427315 3.857543 4.496943 5.952558 1.544561 0.000000 6.790975 2.420398 3.021760 3.424984 4.558938 1.553938 2.416916 0.000000 8.324835 2.911943 4.881521 5.291985 6.806780 2.426139 1.548979 2.480749 0.000000 6.961533 2.858295 4.471785 4.716350 6.063879 2.410155 2.480279 1.547902 1.555269 0.000000 10.447456 3.069628 4.629651 5.226571 6.817786 2.665689 1.546707 3.890772 2.638608 3.883617 0.000000 8.861838 2.423334 1.465305 2.463678 3.623343 1.534747 2.561309 2.618720 3.826163 3.840797 3.216496 0.000000 6.074189 3.824850 3.386136 4.174165 4.573832 2.615718 3.129570 1.548728 3.338554 2.566210 4.603008 3.073106 0.000000 11.254646 3.017785 5.246507 5.485169 7.401231 3.330611 2.613749 4.597151 3.218569 4.391496 1.535261 4.021470 5.651437 0.000000 11.003008 4.514211 5.955193 6.678885 8.108947 3.956712 2.517767 4.904791 3.163942 4.632925 1.538106 4.500565 5.336596 2.513704 0.000000 4.563292 4.929935 4.430578 5.001948 5.057162 3.939614 4.495157 2.538168 4.331162 3.189681 6.016970 4.448896 1.511147 6.978571 6.677551 0.000000 8.174265 4.302125 1.342922 2.204410 1.328175 3.642212 4.909076 3.822183 5.907432 5.362124 5.747344 2.539536 3.697601 6.509827 6.950594 4.479304 0.000000 4.028882 5.919828 5.765780 6.350386 6.442604 4.930211 5.140125 3.519067 4.668734 3.628865 6.645835 5.608154 2.540482 7.642299 7.043885 1.397900 5.838240 0.000000 4.026530 5.355409 4.443728 4.776903 4.472149 4.581076 5.473029 3.218125 5.385956 4.074771 6.970090 4.897923 2.524616 7.805093 7.811647 1.401044 4.256235 2.401600 0.000000 2.734034 7.065863 6.843131 7.302574 7.201754 6.191516 6.486022 4.704921 5.901270 4.740077 8.003773 6.860213 3.827477 8.935432 8.399636 2.435713 6.787920 1.395485 2.786687 0.000000 2.734800 6.592886 5.759035 5.967930 5.488330 5.911850 6.752905 4.479701 6.486872 5.090962 8.274909 6.284226 3.814586 9.073752 9.056769 2.436053 5.470009 2.787481 1.392162 2.425506 0.000000 8.467245 4.129078 2.101734 1.323406 1.358323 4.161064 5.678417 4.292891 6.423084 5.663428 6.485774 3.509884 4.758633 6.805464 7.900638 5.302494 2.103150 6.690566 4.747402 7.470853 5.774314 0.000000 1.770461 7.338932 6.820628 7.120437 6.777244 6.587743 7.168932 5.077017 6.688665 5.352973 8.711876 7.127390 4.303759 9.563622 9.297423 2.792833 6.613853 2.397023 2.396197 1.389194 1.391879 7.060347 0.000000 8.634084 3.326044 3.977505 4.881791 5.960869 2.100988 1.096132 2.639877 2.145399 2.906697 2.114267 2.677909 2.755282 3.494204 2.613598 4.163279 4.793951 4.727265 5.263463 6.117687 6.542366 5.935762 6.884872 0.000000 6.484497 2.549474 2.867817 2.900682 4.019540 2.166556 3.363879 1.092963 3.379276 2.196577 4.733622 2.981649 2.152927 5.232629 5.879197 2.673956 3.587899 3.809449 2.852392 4.777626 4.045881 3.597188 4.853989 3.683166 0.000000 9.066277 2.960492 5.456071 5.663992 7.417860 2.984815 2.189034 3.248447 1.091244 2.187098 2.762693 4.419058 4.332921 2.797043 3.297885 5.266169 6.600926 5.594773 6.219943 6.747342 7.277012 6.861914 7.490552 3.026921 3.961179 0.000000 8.361885 3.983398 5.699566 6.246312 7.588854 3.325841 2.188600 3.215021 1.091995 2.210942 3.084192 4.582820 3.665365 3.843738 3.074088 4.537472 6.614002 4.577774 5.755935 5.795547 6.771740 7.331923 6.769468 2.344334 4.188278 1.754469 0.000000 6.190859 3.934108 5.213744 5.532650 6.610136 3.348086 3.279977 2.193873 2.214644 1.091820 4.707375 4.656119 2.625146 5.333687 5.215977 2.802625 5.924179 2.845013 3.818280 3.871432 4.639363 6.342534 4.642250 3.429291 2.764941 2.902568 2.383321 0.000000 7.185252 2.795848 4.826653 4.762157 6.313398 2.894821 3.180834 2.176508 2.186450 1.091095 4.397964 4.364421 3.438542 4.546984 5.264324 3.865957 5.795899 4.324542 4.484120 5.245904 5.377802 5.700328 5.695637 3.829199 2.363069 2.310984 2.953513 1.754447 0.000000 10.812022 3.338909 4.233899 4.953233 6.388163 2.838074 2.139514 4.229264 3.534623 4.579919 1.097771 2.818640 4.788512 2.137749 2.136214 6.279559 5.272775 7.044791 7.141374 8.421478 8.500376 6.159357 9.049664 2.414803 5.000373 3.778877 3.999892 5.418674 5.133446 0.000000 8.754448 3.373018 2.063447 3.322515 3.912818 2.182733 2.749345 2.959291 4.074667 4.175604 3.418502 1.089163 2.866180 4.539914 4.417573 4.283453 2.634317 5.355882 4.870949 6.644391 6.253353 4.149313 7.005951 2.414075 3.506066 4.838525 4.609944 4.813851 4.903798 2.927304 0.000000 9.939435 2.588327 2.082815 2.804286 4.159317 2.155969 2.881211 3.533949 4.275972 4.561828 2.985580 1.091153 4.124881 3.580380 4.341885 5.525825 3.171325 6.653514 5.971066 7.924438 7.352100 3.916911 8.207730 3.152851 3.878241 4.676557 5.055770 5.470817 4.985120 2.342638 1.770407 0.000000 6.531424 4.253955 4.097826 5.014831 5.474352 2.929818 2.877167 2.178860 3.060960 2.718057 4.273874 3.438682 1.093046 5.490867 4.713640 2.138747 4.453738 2.631486 3.403195 4.019739 4.565277 5.704619 4.789334 2.217075 3.056904 4.142513 3.088557 2.638516 3.761144 4.523834 3.011913 4.381299 0.000000 6.499720 4.055680 2.760536 3.763246 3.781813 2.798957 3.520523 2.181526 4.116209 3.497314 4.827288 2.665152 1.091788 5.934918 5.646951 2.122188 2.797043 3.293712 2.720682 4.474290 4.064332 4.203941 4.760456 3.053296 2.564034 5.085012 4.502663 3.696277 4.302325 4.761905 2.276008 3.733894 1.755457 0.000000 8.839901 0.971528 2.579886 2.059801 4.217799 1.961929 3.264651 2.664616 3.757795 3.389519 3.943967 2.515580 4.012595 3.876001 5.421031 4.980344 3.838725 6.103494 5.148784 7.157325 6.351926 3.291770 7.245706 4.035476 2.403499 3.854794 4.823997 4.400130 3.217043 4.047042 3.557083 2.726022 4.646434 4.097947 0.000000 11.111594 3.294945 5.890191 6.030197 8.009354 3.719227 2.899827 4.714077 2.936988 4.150599 2.188102 4.718647 5.853321 1.094406 2.807954 7.047022 7.168533 7.569110 7.914901 8.800079 9.099634 7.346101 9.480173 3.842833 5.343306 2.198997 3.495637 5.022775 4.167967 3.065498 5.250812 4.450966 5.665644 6.317402 4.198676 0.000000 12.313589 4.014201 6.023775 6.288931 8.169091 4.312818 3.540230 5.643178 4.209930 5.462205 2.165878 4.781948 6.617522 1.095338 2.702369 7.988014 7.255626 8.638210 8.833166 9.953052 10.121627 7.596241 10.611242 4.274588 6.287562 3.765602 4.697484 6.374057 5.629775 2.473599 5.223382 4.163854 6.390361 6.829753 4.805042 1.763330 0.000000 11.149958 2.392882 4.688955 4.716962 6.758816 3.081777 2.905294 4.426088 3.581318 4.429712 2.189496 3.668944 5.627527 1.089273 3.477352 6.924947 6.003432 7.741612 7.575810 8.994787 8.848373 6.033377 9.473082 3.872174 4.858849 3.173749 4.417418 5.470480 4.429866 2.485049 4.404711 3.141973 5.675500 5.825462 3.103314 1.765140 1.771269 0.000000 10.875315 4.771742 6.575848 7.197753 8.718135 4.330960 2.823731 5.051705 2.891031 4.439008 2.185120 5.167193 5.561927 2.780724 1.095115 6.763523 7.609773 6.963970 7.950578 8.258884 9.111837 8.434873 9.229145 3.040533 6.029397 2.842059 2.595376 4.916180 4.993270 3.060983 5.157342 5.120837 4.904432 6.060196 5.729012 2.629821 3.057308 3.805366 0.000000 12.087948 5.218420 6.624689 7.324867 8.786116 4.803408 3.478688 5.893313 4.188671 5.667185 2.181734 5.171383 6.350929 2.745911 1.094590 7.728156 7.627525 8.124162 8.833473 9.485207 10.102572 8.560757 10.375271 3.604084 6.825708 4.172554 4.126318 6.290545 6.228991 2.467058 5.102014 4.808677 5.745389 6.574285 6.099356 3.146247 2.475769 3.735175 1.766081 0.000000 10.659518 5.001092 5.964989 6.868185 8.028774 4.146363 2.727204 4.928085 3.452998 4.791399 2.192871 4.521447 5.031846 3.481485 1.095184 6.349765 6.793972 6.642009 7.548688 8.004853 8.776473 8.001563 8.957336 2.357095 5.967976 3.880234 3.161038 5.220762 5.595415 2.501001 4.177916 4.509063 4.262335 5.279958 5.851773 3.820734 3.716092 4.341930 1.769944 1.769546 0.000000 8.191192 4.968851 2.130401 3.232283 2.155542 4.053199 5.083971 4.188127 6.150854 5.708231 5.905704 2.867277 3.684880 6.871633 6.935683 4.473530 1.078788 5.737144 4.391652 6.707834 5.586091 3.160194 6.625302 4.736472 4.164034 6.954841 6.712233 6.158132 6.305043 5.366087 2.523887 3.520794 4.268014 2.630630 4.661724 7.564650 7.569216 6.507403 7.646540 7.604197 6.615829 0.000000 4.876192 6.008835 6.132038 6.819180 7.089086 4.947924 4.823784 3.698272 4.265776 3.533104 6.248949 5.714142 2.749719 7.311621 6.429196 2.152501 6.326081 1.084822 3.389031 2.142209 3.872256 7.317232 3.376602 4.322419 4.251484 5.213747 3.942338 2.667944 4.359947 6.721325 5.380133 6.694414 2.400204 3.592870 6.355390 7.191706 8.256819 7.560698 6.275301 7.504619 5.968399 6.154860 0.000000 4.874147 4.970804 3.669391 3.897934 3.436619 4.304347 5.436959 3.168530 5.573422 4.313392 6.849146 4.392857 2.721844 7.610511 7.854161 2.155413 3.386589 3.388754 1.085236 3.871881 2.139386 3.715966 3.376631 5.313896 2.582246 6.352766 6.105681 4.323765 4.637154 6.898994 4.479519 5.421666 3.751505 2.596406 4.601091 7.826550 8.615338 7.252017 8.102253 8.819369 7.654378 3.676715 4.291849 0.000000 2.872967 7.899743 7.846158 8.330223 8.273148 7.021146 7.141643 5.561153 6.427438 5.381898 8.620397 7.761838 4.698124 9.562264 8.859973 3.416740 7.819436 2.158926 3.869767 1.083083 3.405941 8.540850 2.152330 6.740042 5.722083 7.239892 6.163929 4.400097 5.883713 9.104829 7.503321 8.807240 4.706103 5.396938 8.065448 9.350617 10.558729 9.709891 8.625185 9.942628 8.430427 7.693278 2.472361 4.954949 0.000000 2.872874 7.140317 6.112643 6.166298 5.469802 6.581626 7.568738 5.222679 7.361496 5.924380 9.064168 6.844337 4.680319 9.792117 9.942494 3.417701 5.702742 3.870572 2.156333 3.405429 1.083099 5.756542 2.154602 7.414306 4.616956 8.099973 7.730232 5.564177 6.093110 9.235135 6.882805 7.879877 5.518542 4.788359 6.767243 9.847490 10.840708 9.470332 10.033869 10.968795 9.697374 5.894860 4.955333 2.469575 4.298322 0.000000 8.751412 4.726851 3.142015 2.104011 2.154175 4.993667 6.531598 5.050245 7.154873 6.304651 7.321193 4.494679 5.625069 7.480211 8.776970 6.011625 3.146434 7.369787 5.295813 8.026623 6.154315 1.079371 7.480349 6.879531 4.214498 7.497212 8.106896 6.975326 6.179144 7.043779 5.201571 4.825740 6.617010 5.159026 3.798328 7.959559 8.267590 6.625166 9.261276 9.424940 8.948296 4.174884 8.065454 4.253716 9.097437 5.977161 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3458560 0.1331126 0.1043400 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= 1.31D-06 NBF= 658 NBsUse= 655 1.00D-06 EigRej= 9.97D-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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40204501996 -1400.40204502 1 1.395087524779e+03 -7.487683881479e+03 2.587523681803e+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 5.0757 244.27 0.0095 0.000 88 90 0.17208 88 91 -0.30391 89 90 0.55313 89 91 0.24878 -1400.21551639 2 Singlet-A 5.5562 223.14 0.2225 0.000 88 90 0.24649 89 90 -0.30619 89 91 0.57272 3 Singlet-A 5.7165 216.89 0.0142 0.000 89 92 0.68503 4 Singlet-A 5.8181 213.10 0.0001 0.000 89 93 0.49518 89 94 -0.45419 89 95 -0.10605 5 Singlet-A 6.0730 204.15 0.0033 0.000 89 93 0.36695 89 94 0.48232 89 95 -0.33049 6 Singlet-A 6.0910 203.55 0.0085 0.000 87 90 0.64281 87 92 0.13678 88 90 0.12655 88 91 -0.13160 7 Singlet-A 6.2089 199.69 0.1096 0.000 87 91 0.62779 88 90 0.24656 89 91 -0.11443 8 Singlet-A 6.2289 199.05 0.0506 0.000 85 92 0.13315 86 92 0.12803 87 90 -0.11867 87 92 0.62054 88 91 0.11543 88 92 0.14303 9 Singlet-A 6.2890 197.14 0.2096 0.000 86 90 -0.15370 87 90 0.22739 87 91 0.17398 88 90 -0.28169 88 91 0.36241 88 92 -0.29937 89 90 0.16905 89 91 0.16415 10 Singlet-A 6.3406 195.54 0.0029 0.000 83 92 0.22209 84 90 0.12224 84 92 0.42632 85 92 0.35427 86 90 -0.18118 86 92 -0.15022 87 92 -0.12914 PT76811S Tue Aug 31 01:51:55 2021 GINC-CIBELES2-321 PAULAPLA 31-Aug-2021 0 Electronic spectrum ipconazole_RRR CONF80 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.402045 RMSD=2.977e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.9374419413 1.9299378532 -0.3819119065 0 -2.3993252492 -1.2487590994 -1.4207617124 0 -2.5123363042 1.4810801117 -0.1831434428 0 -2.6425833924 1.5921008759 -1.5327157199 0 -2.0695793925 3.5791795489 -0.6387143414 0 -1.8680760757 -0.9267294963 -0.1198825747 0 -1.864555472 -2.2068261644 0.7444145328 0 -0.352141889 -0.6292849866 -0.2877919328 0 -0.7160493979 -3.0469421517 0.1324709686 0 0.2196495595 -2.0357662819 -0.5892311963 0 -3.2007056322 -2.9378573678 1.0138541074 0 -2.7089875613 0.1986894897 0.4979748142 0 0.3262302842 0.0190948929 0.9442687998 0 -3.8710266784 -3.586393351 -0.2056120159 0 -2.9937428964 -3.9917214956 2.114902589 0 1.7279766134 0.4929330772 0.6374278813 0 -2.1717179174 2.6749677238 0.3287650255 0 2.8527752307 -0.1964839689 1.0996587949 0 1.9285120621 1.6367585432 -0.1463923699 0 4.1447501887 0.2333111802 0.7939527424 0 3.2081981878 2.0837862218 -0.4637002855 0 -2.3647870885 2.8664830005 -1.7567292039 0 4.3045874294 1.3708756327 0.0127617137 0 -1.5255588776 -1.8642050778 1.7288929084 0 -0.2208564053 0.0450867091 -1.1378246948 0 -1.105665189 -3.7755540347 -0.5803675896 0 -0.1923214267 -3.6092259499 0.9083564732 0 1.2569306213 -2.1203061205 -0.2591219325 0 0.2119668011 -2.2173819961 -1.665077292 0 -3.897351936 -2.1883820144 1.4114351983 0 -2.4558528069 0.3558651186 1.54558839 0 -3.7657757812 -0.0646971775 0.43133135 0 0.3577323515 -0.6950813738 1.7711354318 0 -0.2554285886 0.8770232734 1.2872441215 0 -2.4433673583 -0.4200020557 -1.9258257301 0 -3.2278752965 -4.3459460621 -0.6607615082 0 -4.7956838931 -4.0858033515 0.1031983266 0 -4.1170146278 -2.8533882696 -0.9728853439 0 -2.3336221222 -4.7950890416 1.7712207826 0 -3.9468459894 -4.4479400211 2.4005371761 0 -2.5486119897 -3.554103855 3.0147786848 0 -2.0099422428 2.8347433561 1.3833194244 0 2.7256424219 -1.0829848235 1.7118616389 0 1.0721734369 2.1918951181 -0.5155062085 0 5.007920695 -0.3094431672 1.1592240428 0 3.3494136775 2.9716123487 -1.0677914949 0 -2.3772555681 3.2870866227 -2.7507006152 Gaussian 16 31-Aug-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=n-Octanol) 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_RRR/octanol/CONF80 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point ipconazole_RRR CONF80 octanol 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 2104.7344825467 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 -0.0580025606 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.982484 0.000000 8.464026 2.999415 0.000000 8.663447 2.853453 1.360381 0.000000 8.179140 4.901971 2.192168 2.253010 0.000000 8.315968 1.441602 2.493315 2.990061 4.540155 0.000000 8.902392 2.427315 3.857543 4.496943 5.952558 1.544561 0.000000 6.790975 2.420398 3.021760 3.424984 4.558938 1.553938 2.416916 0.000000 8.324835 2.911943 4.881521 5.291985 6.806780 2.426139 1.548979 2.480749 0.000000 6.961533 2.858295 4.471785 4.716350 6.063879 2.410155 2.480279 1.547902 1.555269 0.000000 10.447456 3.069628 4.629651 5.226571 6.817786 2.665689 1.546707 3.890772 2.638608 3.883617 0.000000 8.861838 2.423334 1.465305 2.463678 3.623343 1.534747 2.561309 2.618720 3.826163 3.840797 3.216496 0.000000 6.074189 3.824850 3.386136 4.174165 4.573832 2.615718 3.129570 1.548728 3.338554 2.566210 4.603008 3.073106 0.000000 11.254646 3.017785 5.246507 5.485169 7.401231 3.330611 2.613749 4.597151 3.218569 4.391496 1.535261 4.021470 5.651437 0.000000 11.003008 4.514211 5.955193 6.678885 8.108947 3.956712 2.517767 4.904791 3.163942 4.632925 1.538106 4.500565 5.336596 2.513704 0.000000 4.563292 4.929935 4.430578 5.001948 5.057162 3.939614 4.495157 2.538168 4.331162 3.189681 6.016970 4.448896 1.511147 6.978571 6.677551 0.000000 8.174265 4.302125 1.342922 2.204410 1.328175 3.642212 4.909076 3.822183 5.907432 5.362124 5.747344 2.539536 3.697601 6.509827 6.950594 4.479304 0.000000 4.028882 5.919828 5.765780 6.350386 6.442604 4.930211 5.140125 3.519067 4.668734 3.628865 6.645835 5.608154 2.540482 7.642299 7.043885 1.397900 5.838240 0.000000 4.026530 5.355409 4.443728 4.776903 4.472149 4.581076 5.473029 3.218125 5.385956 4.074771 6.970090 4.897923 2.524616 7.805093 7.811647 1.401044 4.256235 2.401600 0.000000 2.734034 7.065863 6.843131 7.302574 7.201754 6.191516 6.486022 4.704921 5.901270 4.740077 8.003773 6.860213 3.827477 8.935432 8.399636 2.435713 6.787920 1.395485 2.786687 0.000000 2.734800 6.592886 5.759035 5.967930 5.488330 5.911850 6.752905 4.479701 6.486872 5.090962 8.274909 6.284226 3.814586 9.073752 9.056769 2.436053 5.470009 2.787481 1.392162 2.425506 0.000000 8.467245 4.129078 2.101734 1.323406 1.358323 4.161064 5.678417 4.292891 6.423084 5.663428 6.485774 3.509884 4.758633 6.805464 7.900638 5.302494 2.103150 6.690566 4.747402 7.470853 5.774314 0.000000 1.770461 7.338932 6.820628 7.120437 6.777244 6.587743 7.168932 5.077017 6.688665 5.352973 8.711876 7.127390 4.303759 9.563622 9.297423 2.792833 6.613853 2.397023 2.396197 1.389194 1.391879 7.060347 0.000000 8.634084 3.326044 3.977505 4.881791 5.960869 2.100988 1.096132 2.639877 2.145399 2.906697 2.114267 2.677909 2.755282 3.494204 2.613598 4.163279 4.793951 4.727265 5.263463 6.117687 6.542366 5.935762 6.884872 0.000000 6.484497 2.549474 2.867817 2.900682 4.019540 2.166556 3.363879 1.092963 3.379276 2.196577 4.733622 2.981649 2.152927 5.232629 5.879197 2.673956 3.587899 3.809449 2.852392 4.777626 4.045881 3.597188 4.853989 3.683166 0.000000 9.066277 2.960492 5.456071 5.663992 7.417860 2.984815 2.189034 3.248447 1.091244 2.187098 2.762693 4.419058 4.332921 2.797043 3.297885 5.266169 6.600926 5.594773 6.219943 6.747342 7.277012 6.861914 7.490552 3.026921 3.961179 0.000000 8.361885 3.983398 5.699566 6.246312 7.588854 3.325841 2.188600 3.215021 1.091995 2.210942 3.084192 4.582820 3.665365 3.843738 3.074088 4.537472 6.614002 4.577774 5.755935 5.795547 6.771740 7.331923 6.769468 2.344334 4.188278 1.754469 0.000000 6.190859 3.934108 5.213744 5.532650 6.610136 3.348086 3.279977 2.193873 2.214644 1.091820 4.707375 4.656119 2.625146 5.333687 5.215977 2.802625 5.924179 2.845013 3.818280 3.871432 4.639363 6.342534 4.642250 3.429291 2.764941 2.902568 2.383321 0.000000 7.185252 2.795848 4.826653 4.762157 6.313398 2.894821 3.180834 2.176508 2.186450 1.091095 4.397964 4.364421 3.438542 4.546984 5.264324 3.865957 5.795899 4.324542 4.484120 5.245904 5.377802 5.700328 5.695637 3.829199 2.363069 2.310984 2.953513 1.754447 0.000000 10.812022 3.338909 4.233899 4.953233 6.388163 2.838074 2.139514 4.229264 3.534623 4.579919 1.097771 2.818640 4.788512 2.137749 2.136214 6.279559 5.272775 7.044791 7.141374 8.421478 8.500376 6.159357 9.049664 2.414803 5.000373 3.778877 3.999892 5.418674 5.133446 0.000000 8.754448 3.373018 2.063447 3.322515 3.912818 2.182733 2.749345 2.959291 4.074667 4.175604 3.418502 1.089163 2.866180 4.539914 4.417573 4.283453 2.634317 5.355882 4.870949 6.644391 6.253353 4.149313 7.005951 2.414075 3.506066 4.838525 4.609944 4.813851 4.903798 2.927304 0.000000 9.939435 2.588327 2.082815 2.804286 4.159317 2.155969 2.881211 3.533949 4.275972 4.561828 2.985580 1.091153 4.124881 3.580380 4.341885 5.525825 3.171325 6.653514 5.971066 7.924438 7.352100 3.916911 8.207730 3.152851 3.878241 4.676557 5.055770 5.470817 4.985120 2.342638 1.770407 0.000000 6.531424 4.253955 4.097826 5.014831 5.474352 2.929818 2.877167 2.178860 3.060960 2.718057 4.273874 3.438682 1.093046 5.490867 4.713640 2.138747 4.453738 2.631486 3.403195 4.019739 4.565277 5.704619 4.789334 2.217075 3.056904 4.142513 3.088557 2.638516 3.761144 4.523834 3.011913 4.381299 0.000000 6.499720 4.055680 2.760536 3.763246 3.781813 2.798957 3.520523 2.181526 4.116209 3.497314 4.827288 2.665152 1.091788 5.934918 5.646951 2.122188 2.797043 3.293712 2.720682 4.474290 4.064332 4.203941 4.760456 3.053296 2.564034 5.085012 4.502663 3.696277 4.302325 4.761905 2.276008 3.733894 1.755457 0.000000 8.839901 0.971528 2.579886 2.059801 4.217799 1.961929 3.264651 2.664616 3.757795 3.389519 3.943967 2.515580 4.012595 3.876001 5.421031 4.980344 3.838725 6.103494 5.148784 7.157325 6.351926 3.291770 7.245706 4.035476 2.403499 3.854794 4.823997 4.400130 3.217043 4.047042 3.557083 2.726022 4.646434 4.097947 0.000000 11.111594 3.294945 5.890191 6.030197 8.009354 3.719227 2.899827 4.714077 2.936988 4.150599 2.188102 4.718647 5.853321 1.094406 2.807954 7.047022 7.168533 7.569110 7.914901 8.800079 9.099634 7.346101 9.480173 3.842833 5.343306 2.198997 3.495637 5.022775 4.167967 3.065498 5.250812 4.450966 5.665644 6.317402 4.198676 0.000000 12.313589 4.014201 6.023775 6.288931 8.169091 4.312818 3.540230 5.643178 4.209930 5.462205 2.165878 4.781948 6.617522 1.095338 2.702369 7.988014 7.255626 8.638210 8.833166 9.953052 10.121627 7.596241 10.611242 4.274588 6.287562 3.765602 4.697484 6.374057 5.629775 2.473599 5.223382 4.163854 6.390361 6.829753 4.805042 1.763330 0.000000 11.149958 2.392882 4.688955 4.716962 6.758816 3.081777 2.905294 4.426088 3.581318 4.429712 2.189496 3.668944 5.627527 1.089273 3.477352 6.924947 6.003432 7.741612 7.575810 8.994787 8.848373 6.033377 9.473082 3.872174 4.858849 3.173749 4.417418 5.470480 4.429866 2.485049 4.404711 3.141973 5.675500 5.825462 3.103314 1.765140 1.771269 0.000000 10.875315 4.771742 6.575848 7.197753 8.718135 4.330960 2.823731 5.051705 2.891031 4.439008 2.185120 5.167193 5.561927 2.780724 1.095115 6.763523 7.609773 6.963970 7.950578 8.258884 9.111837 8.434873 9.229145 3.040533 6.029397 2.842059 2.595376 4.916180 4.993270 3.060983 5.157342 5.120837 4.904432 6.060196 5.729012 2.629821 3.057308 3.805366 0.000000 12.087948 5.218420 6.624689 7.324867 8.786116 4.803408 3.478688 5.893313 4.188671 5.667185 2.181734 5.171383 6.350929 2.745911 1.094590 7.728156 7.627525 8.124162 8.833473 9.485207 10.102572 8.560757 10.375271 3.604084 6.825708 4.172554 4.126318 6.290545 6.228991 2.467058 5.102014 4.808677 5.745389 6.574285 6.099356 3.146247 2.475769 3.735175 1.766081 0.000000 10.659518 5.001092 5.964989 6.868185 8.028774 4.146363 2.727204 4.928085 3.452998 4.791399 2.192871 4.521447 5.031846 3.481485 1.095184 6.349765 6.793972 6.642009 7.548688 8.004853 8.776473 8.001563 8.957336 2.357095 5.967976 3.880234 3.161038 5.220762 5.595415 2.501001 4.177916 4.509063 4.262335 5.279958 5.851773 3.820734 3.716092 4.341930 1.769944 1.769546 0.000000 8.191192 4.968851 2.130401 3.232283 2.155542 4.053199 5.083971 4.188127 6.150854 5.708231 5.905704 2.867277 3.684880 6.871633 6.935683 4.473530 1.078788 5.737144 4.391652 6.707834 5.586091 3.160194 6.625302 4.736472 4.164034 6.954841 6.712233 6.158132 6.305043 5.366087 2.523887 3.520794 4.268014 2.630630 4.661724 7.564650 7.569216 6.507403 7.646540 7.604197 6.615829 0.000000 4.876192 6.008835 6.132038 6.819180 7.089086 4.947924 4.823784 3.698272 4.265776 3.533104 6.248949 5.714142 2.749719 7.311621 6.429196 2.152501 6.326081 1.084822 3.389031 2.142209 3.872256 7.317232 3.376602 4.322419 4.251484 5.213747 3.942338 2.667944 4.359947 6.721325 5.380133 6.694414 2.400204 3.592870 6.355390 7.191706 8.256819 7.560698 6.275301 7.504619 5.968399 6.154860 0.000000 4.874147 4.970804 3.669391 3.897934 3.436619 4.304347 5.436959 3.168530 5.573422 4.313392 6.849146 4.392857 2.721844 7.610511 7.854161 2.155413 3.386589 3.388754 1.085236 3.871881 2.139386 3.715966 3.376631 5.313896 2.582246 6.352766 6.105681 4.323765 4.637154 6.898994 4.479519 5.421666 3.751505 2.596406 4.601091 7.826550 8.615338 7.252017 8.102253 8.819369 7.654378 3.676715 4.291849 0.000000 2.872967 7.899743 7.846158 8.330223 8.273148 7.021146 7.141643 5.561153 6.427438 5.381898 8.620397 7.761838 4.698124 9.562264 8.859973 3.416740 7.819436 2.158926 3.869767 1.083083 3.405941 8.540850 2.152330 6.740042 5.722083 7.239892 6.163929 4.400097 5.883713 9.104829 7.503321 8.807240 4.706103 5.396938 8.065448 9.350617 10.558729 9.709891 8.625185 9.942628 8.430427 7.693278 2.472361 4.954949 0.000000 2.872874 7.140317 6.112643 6.166298 5.469802 6.581626 7.568738 5.222679 7.361496 5.924380 9.064168 6.844337 4.680319 9.792117 9.942494 3.417701 5.702742 3.870572 2.156333 3.405429 1.083099 5.756542 2.154602 7.414306 4.616956 8.099973 7.730232 5.564177 6.093110 9.235135 6.882805 7.879877 5.518542 4.788359 6.767243 9.847490 10.840708 9.470332 10.033869 10.968795 9.697374 5.894860 4.955333 2.469575 4.298322 0.000000 8.751412 4.726851 3.142015 2.104011 2.154175 4.993667 6.531598 5.050245 7.154873 6.304651 7.321193 4.494679 5.625069 7.480211 8.776970 6.011625 3.146434 7.369787 5.295813 8.026623 6.154315 1.079371 7.480349 6.879531 4.214498 7.497212 8.106896 6.975326 6.179144 7.043779 5.201571 4.825740 6.617010 5.159026 3.798328 7.959559 8.267590 6.625166 9.261276 9.424940 8.948296 4.174884 8.065454 4.253716 9.097437 5.977161 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3458560 0.1331126 0.1043400 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1121 RedAO= T EigKep= 1.19D-06 NBF= 1121 NBsUse= 1116 1.00D-06 EigRej= 7.75D-07 NBFU= 1116 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1230 1230 1230 1230 1230 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40840102306 -1400.46633391944 -0.057932896384 -1400.46629155268 0.000042366768 -1400.46661069971 -0.000319147031 -1400.46664108855 -0.000030388845 -1400.46664496997 -0.000003881422 -1400.46664533780 -0.000000367830 -1400.46664536571 -0.000000027907 -1400.46664537015 -0.000000004436 -1400.46664537041 -0.000000000262 -1400.46664537050 -0.000000000096 -1400.46664537031 0.000000000193 -1400.46664537 12 1.394810473794e+03 -7.487775012925e+03 2.587827263884e+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. PT51563.900S Tue Aug 31 02:28:46 2021 GINC-CIBELES2-321 PAULAPLA 31-Aug-2021 0 Single Point ipconazole_RRR CONF80 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4666454 RMSD=3.060e-09 Dipole=-0.9710429,-0.7123516,1.7264974 Quadrupole=-7.0315967,-3.7363125,10.7679092,-6.9039708,-4.8452029,-3.4810501 PG=C01 [X(C18H24Cl1N3O1)] 0 5.9374419413 1.9299378532 -0.3819119065 0 -2.3993252492 -1.2487590994 -1.4207617124 0 -2.5123363042 1.4810801117 -0.1831434428 0 -2.6425833924 1.5921008759 -1.5327157199 0 -2.0695793925 3.5791795489 -0.6387143414 0 -1.8680760757 -0.9267294963 -0.1198825747 0 -1.864555472 -2.2068261644 0.7444145328 0 -0.352141889 -0.6292849866 -0.2877919328 0 -0.7160493979 -3.0469421517 0.1324709686 0 0.2196495595 -2.0357662819 -0.5892311963 0 -3.2007056322 -2.9378573678 1.0138541074 0 -2.7089875613 0.1986894897 0.4979748142 0 0.3262302842 0.0190948929 0.9442687998 0 -3.8710266784 -3.586393351 -0.2056120159 0 -2.9937428964 -3.9917214956 2.114902589 0 1.7279766134 0.4929330772 0.6374278813 0 -2.1717179174 2.6749677238 0.3287650255 0 2.8527752307 -0.1964839689 1.0996587949 0 1.9285120621 1.6367585432 -0.1463923699 0 4.1447501887 0.2333111802 0.7939527424 0 3.2081981878 2.0837862218 -0.4637002855 0 -2.3647870885 2.8664830005 -1.7567292039 0 4.3045874294 1.3708756327 0.0127617137 0 -1.5255588776 -1.8642050778 1.7288929084 0 -0.2208564053 0.0450867091 -1.1378246948 0 -1.105665189 -3.7755540347 -0.5803675896 0 -0.1923214267 -3.6092259499 0.9083564732 0 1.2569306213 -2.1203061205 -0.2591219325 0 0.2119668011 -2.2173819961 -1.665077292 0 -3.897351936 -2.1883820144 1.4114351983 0 -2.4558528069 0.3558651186 1.54558839 0 -3.7657757812 -0.0646971775 0.43133135 0 0.3577323515 -0.6950813738 1.7711354318 0 -0.2554285886 0.8770232734 1.2872441215 0 -2.4433673583 -0.4200020557 -1.9258257301 0 -3.2278752965 -4.3459460621 -0.6607615082 0 -4.7956838931 -4.0858033515 0.1031983266 0 -4.1170146278 -2.8533882696 -0.9728853439 0 -2.3336221222 -4.7950890416 1.7712207826 0 -3.9468459894 -4.4479400211 2.4005371761 0 -2.5486119897 -3.554103855 3.0147786848 0 -2.0099422428 2.8347433561 1.3833194244 0 2.7256424219 -1.0829848235 1.7118616389 0 1.0721734369 2.1918951181 -0.5155062085 0 5.007920695 -0.3094431672 1.1592240428 0 3.3494136775 2.9716123487 -1.0677914949 0 -2.3772555681 3.2870866227 -2.7507006152