Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization ipconazole_RSS CONF6 octanol EM64L-G16RevC.01 23-Jul-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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2884,.1264,-.5976;-1.2059,-.0203,-1.4624;-.2776,1.613,.7899;.5892,1.7729,-.2153;1.5851,2.2036,1.7355;-1.7967,-.097,-.1878;-3.2821,-.4644,-.3954;-1.2518,-1.2537,.723;-3.6837,-1.1213,.918;-2.4962,-2.0346,1.1918;-4.2208,.6084,-.9733;-1.6558,1.2533,.533;-.2379,-2.1868,.0554;-4.9074,1.4846,.0726;-5.2849,-.0527,-1.8473;1.1386,-1.6091,-.1271;.3321,1.8713,1.9471;1.674,-1.3649,-1.3881;1.9274,-1.3188,.9844;2.9487,-.8397,-1.5439;3.2013,-.7917,.8518;1.6938,2.1219,.3976;3.7015,-.5536,-.4182;-3.2388,-1.2741,-1.1372;-.7707,-.8202,1.6053;-4.6266,-1.6666,.8501;-3.8004,-.383,1.717;-2.4158,-2.3431,2.2351;-2.6049,-2.948,.5993;-3.6275,1.2574,-1.6279;-2.1585,1.2318,1.4986;-2.1,2.0543,-.0599;-.63,-2.5386,-.9013;-.1532,-3.0748,.69;-.3675,.4625,-1.4017;-4.2162,1.9747,.7582;-5.6102,.9079,.6779;-5.4807,2.275,-.4159;-5.8886,-.7609,-1.2738;-4.8374,-.5999,-2.679;-5.9675,.6864,-2.2714;-.17,1.8136,2.9003;1.0911,-1.5888,-2.273;1.5466,-1.5091,1.9812;3.344,-.6552,-2.534;3.7931,-.5685,1.7293;2.6046,2.3273,-.1422; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2558915/Gau-32760.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2558915/" chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/octanol/CONF6/opt #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_RSS CONF6 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 1.7358 1.407 0.9694 1.3369 1.4473 1.3332 1.3106 1.3135 1.3448 1.5441 1.5699 1.5371 1.5224 1.5382 1.099 1.5421 1.5311 1.0945 1.5229 1.0913 1.0942 1.0909 1.0942 1.5274 1.5275 1.0962 1.0889 1.0911 1.5039 1.0921 1.0947 1.0899 1.0922 1.0919 1.0931 1.0916 1.0919 1.3916 1.3935 1.0789 1.3875 1.083 1.3851 1.084 1.384 1.0819 1.3855 1.0816 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 109.4836 120.9032 109.4481 129.6205 103.0992 102.8242 107.1637 114.8299 109.7823 103.6852 111.1194 110.0837 103.9153 118.1379 103.1898 117.6479 105.949 106.5158 105.6237 115.2104 109.1716 110.9976 108.0729 107.5688 102.0126 112.9488 111.5317 112.6547 110.8857 106.8861 105.7196 111.9887 109.7699 113.5171 109.0151 106.8051 114.6522 109.772 107.883 109.0804 108.2098 106.9526 112.8887 106.6888 107.5562 110.864 110.6559 107.9616 115.1418 109.9097 107.0245 110.2483 108.1234 105.9222 113.8045 111.4608 110.1787 107.2768 106.7883 106.992 111.4088 111.5552 111.3979 107.5394 107.2786 107.4348 121.9699 120.0896 117.9344 110.2103 122.9275 126.8597 121.4429 119.8088 118.7481 121.5711 119.874 118.5546 119.1172 120.195 120.6875 119.0239 120.2665 120.7094 114.416 121.8983 123.6851 119.6144 119.4758 120.9074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 162.7957 -82.6381 42.0089 178.3678 0.1219 60.6175 -177.3661 -61.7387 -121.53 0.4864 116.1139 0.183 179.6422 -177.863 1.5962 -0.3928 179.8656 -0.393 -179.8257 0.4997 -179.7639 155.6385 -71.9353 45.223 33.7986 166.2249 -76.6168 -84.4259 48.0003 165.1586 -127.225 -4.3434 116.7813 -10.6525 112.2291 -126.6462 108.2867 -128.8317 -7.707 -63.6919 176.6711 56.9104 177.9411 58.304 -61.4567 63.6565 -55.9806 -175.7413 -44.1166 -165.2977 74.2939 -176.8252 61.9937 -58.4147 64.2619 -56.9193 -177.3276 -90.511 146.315 30.1112 35.5063 -87.6678 156.1285 154.1186 30.9446 -85.2592 -16.2839 -140.3879 101.1574 -141.8104 94.0856 -24.3691 100.4567 -23.6473 -142.1019 74.6598 -50.5517 -165.1366 -165.3706 69.4179 -45.1671 -47.3315 -172.543 72.872 37.1929 160.3329 -80.7546 158.5775 -78.2825 40.63 -81.6766 41.4634 160.3759 54.9113 -66.5692 174.8096 178.4558 56.9753 -61.6459 -65.5303 172.9892 54.3679 60.2047 -59.9883 179.9593 -66.1901 173.6168 53.5644 176.994 56.801 -63.2514 -114.4631 66.4537 10.5724 -168.5108 125.9386 -53.1446 -179.5724 0.284 -0.4702 179.3861 179.7152 -0.0744 0.5954 -179.1941 0.0019 -179.8241 -179.8559 0.318 -0.2479 179.6186 179.5443 -0.5892 -179.0724 0.3641 0.7528 -179.8107 179.1938 -0.2435 -0.6721 179.8906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2211.7586709065 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= 1.03D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.01D-07 NBFU= 656 Berny optimization. local minimum Step number 18 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00251 0.00390 0.00400 0.00412 0.00458 0.00571 0.00702 0.00853 0.01100 0.01340 0.01713 0.01930 0.02170 0.02208 0.02226 0.02255 0.02268 0.02274 0.02284 0.02288 0.02381 0.02404 0.02595 0.02776 0.03443 0.03696 0.03851 0.04052 0.04261 0.04505 0.04762 0.04921 0.05152 0.05190 0.05274 0.05294 0.05374 0.05415 0.05443 0.05507 0.05553 0.05656 0.05783 0.05860 0.06322 0.06752 0.06797 0.07002 0.07266 0.07551 0.08110 0.09687 0.09819 0.10153 0.11935 0.13165 0.13410 0.15174 0.15555 0.15950 0.15979 0.15993 0.15999 0.16000 0.16000 0.16000 0.16001 0.16006 0.16030 0.16109 0.16643 0.17005 0.17398 0.17778 0.19371 0.20083 0.21449 0.21999 0.22878 0.23259 0.23938 0.24679 0.24997 0.25440 0.26449 0.27280 0.27698 0.28247 0.28481 0.28741 0.29075 0.29557 0.29699 0.30128 0.31408 0.32019 0.33784 0.34080 0.34149 0.34303 0.34330 0.34357 0.34424 0.34468 0.34572 0.34581 0.34593 0.34617 0.34644 0.34668 0.34694 0.34708 0.35000 0.35516 0.35603 0.35719 0.35763 0.35785 0.36137 0.36220 0.40555 0.41287 0.43150 0.43490 0.47094 0.47181 0.47922 0.48278 0.49690 0.52777 0.53220 0.55092 0.58900 0.60109 0.64033 -2.67595524e-10 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 3.34648 2.70738 1.83583 2.57223 2.76104 2.53808 2.50082 2.50911 2.56792 2.93188 2.98629 2.91354 2.89538 2.92435 2.07477 2.93508 2.91256 2.06521 2.89690 2.06460 2.06847 2.06535 2.07005 2.90445 2.90421 2.07230 2.05798 2.05952 2.85729 2.06444 2.07139 2.06280 2.06869 2.06865 2.07101 2.06797 2.06892 2.64239 2.64547 2.03892 2.63498 2.04898 2.63047 2.05052 2.62526 2.04680 2.62762 2.04621 2.03843 1.90061 2.11259 1.90746 2.26281 1.79881 1.79938 1.86344 1.99633 1.90353 1.81526 1.94966 1.93377 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1.96974 1.93365 1.87321 1.84963 1.95248 1.90858 1.97944 1.90322 1.86979 2.00213 1.91845 1.86989 1.90703 1.89011 1.87139 1.97499 1.85923 1.87354 1.92930 1.91898 1.90538 2.01845 1.90504 1.86579 1.91869 1.88619 1.86277 1.97855 1.93657 1.91927 1.87781 1.87331 1.87423 1.93584 1.94232 1.93919 1.88272 1.87848 1.88272 2.12381 2.09846 2.06085 1.92462 2.14291 2.21564 2.11936 2.08745 2.07632 2.12077 2.08936 2.07304 2.07334 2.10555 2.10428 2.07271 2.10650 2.10391 1.99450 2.12767 2.16099 2.08317 2.08074 2.11925 2.85861 -1.42684 0.74934 3.11829 0.00182 1.08124 -3.07845 -1.03919 -2.09115 0.03235 2.07161 0.00162 3.13826 -3.11202 0.02463 -0.00473 3.12854 -0.00421 -3.14060 0.00570 -3.12739 2.70976 -1.25631 0.77823 0.59269 2.90981 -1.33884 -1.49384 0.82328 2.85782 -2.22829 -0.08682 2.02131 -0.20246 1.93901 -2.23604 1.89484 -2.24688 -0.13874 -1.12406 3.07548 0.97060 3.10345 1.01980 -1.08508 1.08831 -0.99534 -3.10022 -0.75763 -2.87813 1.30540 -3.07571 1.08697 -1.01269 1.12272 -0.99778 -3.09744 -1.58247 2.54385 0.51601 0.61978 -1.53709 2.71826 2.70409 0.54722 -1.48062 -0.26061 -2.42615 1.78856 -2.44659 1.67106 -0.39742 1.76915 -0.39638 -2.46486 1.32005 -0.85371 -2.86234 -2.87500 1.23442 -0.77421 -0.79574 -2.96950 1.30505 0.62805 2.77665 -1.42471 2.74604 -1.38855 0.69328 -1.43609 0.71251 2.79434 0.95923 -1.15604 3.05618 3.12218 1.00691 -1.06405 -1.12802 3.03989 0.96893 1.05657 -1.03955 -3.13793 -1.15487 3.03219 0.93381 3.08347 0.98735 -1.11103 -2.01018 1.14365 0.15649 -2.97287 2.18332 -0.94604 -3.14036 0.01246 -0.01074 -3.14111 3.13968 -0.00525 0.00988 -3.13505 0.00178 -3.13255 3.13222 -0.00211 -0.00008 3.12975 -3.13836 -0.00853 -3.12662 0.00853 0.00771 -3.14032 3.12580 -0.00936 -0.00405 -3.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000432 0.000095 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.534684e-10 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 1.7709 1.4327 0.9715 1.3612 1.4611 1.3431 1.3234 1.3278 1.3589 1.5515 1.5803 1.5418 1.5322 1.5475 1.0979 1.5532 1.5413 1.0929 1.533 1.0925 1.0946 1.0929 1.0954 1.537 1.5368 1.0966 1.089 1.0899 1.512 1.0925 1.0961 1.0916 1.0947 1.0947 1.0959 1.0943 1.0948 1.3983 1.3999 1.0789 1.3944 1.0843 1.392 1.0851 1.3892 1.0831 1.3905 1.0828 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.8971 121.0427 109.2892 129.6493 103.0644 103.0968 106.7673 114.3815 109.0641 104.0066 111.7076 110.797 103.845 118.0704 102.4739 117.9742 106.4348 106.4829 105.4269 115.0724 108.5478 111.0352 108.8687 107.7422 102.3723 112.6482 110.8796 112.8577 110.7899 107.3267 105.9763 111.8691 109.3538 113.4134 109.0468 107.1308 114.714 109.9193 107.1372 109.2647 108.2951 107.2224 113.1586 106.5266 107.3455 110.5413 109.9487 109.17 115.6482 109.1508 106.9022 109.9328 108.0708 106.7287 113.3627 110.9571 109.9663 107.5905 107.3325 107.3855 110.9154 111.287 111.1072 107.8719 107.6287 107.8717 121.6856 120.2327 118.078 110.2727 122.7799 126.9467 121.4304 119.6022 118.9643 121.5114 119.7116 118.7767 118.7935 120.6388 120.5664 118.7578 120.6936 120.5452 114.2761 121.9065 123.8155 119.3571 119.2177 121.4242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 163.7856 -81.7525 42.933 178.6687 0.1029 61.9514 -176.3803 -59.5393 -119.8069 1.8614 118.7024 0.094 179.8094 -178.31 1.4054 -0.2701 179.2525 -0.2417 -179.9424 0.3261 -179.1861 155.2596 -71.9791 44.5914 33.9602 166.7215 -76.7079 -85.5894 47.1719 163.7424 -127.6741 -4.9772 115.8093 -11.6024 111.0945 -128.1189 108.5641 -128.739 -7.9524 -64.405 176.2099 55.6091 177.8136 58.4286 -62.1722 62.3546 -57.0305 -177.6313 -43.4089 -164.9046 74.794 -176.2256 62.2787 -58.0226 64.3271 -57.1686 -177.4699 -90.6693 145.7513 29.5649 35.5106 -88.0689 155.7447 154.9327 31.3532 -84.8332 -14.9295 -139.0052 102.4799 -140.1769 95.7473 -22.7676 101.3682 -22.7075 -141.2224 75.6307 -48.9162 -164.0025 -164.728 70.7251 -44.3613 -45.5951 -170.142 74.7716 35.9827 159.0886 -81.632 157.3346 -79.5595 39.7199 -82.2839 40.822 160.1014 54.9602 -66.2358 175.1066 178.8883 57.6923 -60.9652 -64.6309 174.173 55.5155 60.5372 -59.5619 -179.7899 -66.1698 173.7311 53.5031 176.6699 56.5708 -63.6572 -115.1712 65.5298 8.9695 -170.3295 125.0985 -54.2005 -179.9292 0.7138 -0.6157 -179.9727 179.8905 -0.301 0.5666 -179.6249 0.1019 -179.4817 179.4629 -0.1207 -0.0046 179.3216 -179.8149 -0.4887 -179.1424 0.489 0.4415 -179.9271 179.0953 -0.5366 -0.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0639316851 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2884,.1264,-.5976;-1.2059,-.0203,-1.4624;-.2776,1.613,.7899;.5892,1.7729,-.2153;1.5851,2.2036,1.7355;-1.7967,-.097,-.1878;-3.2821,-.4644,-.3954;-1.2518,-1.2537,.723;-3.6837,-1.1213,.918;-2.4962,-2.0346,1.1918;-4.2208,.6084,-.9733;-1.6557,1.2533,.533;-.2379,-2.1868,.0554;-4.9074,1.4845,.0726;-5.2849,-.0527,-1.8473;1.1386,-1.6091,-.1271;.3321,1.8713,1.9471;1.674,-1.3649,-1.3881;1.9274,-1.3188,.9844;2.9488,-.8397,-1.5439;3.2013,-.7917,.8518;1.6938,2.1219,.3976;3.7015,-.5536,-.4182;-3.2388,-1.2741,-1.1372;-.7707,-.8202,1.6053;-4.6266,-1.6666,.8501;-3.8004,-.383,1.717;-2.4158,-2.3431,2.2351;-2.6049,-2.948,.5993;-3.6276,1.2575,-1.6279;-2.1586,1.2318,1.4986;-2.1,2.0543,-.0599;-.63,-2.5386,-.9013;-.1532,-3.0748,.69;-.3675,.4625,-1.4017;-4.2162,1.9747,.7582;-5.6102,.9079,.6779;-5.4807,2.275,-.4159;-5.8886,-.7609,-1.2738;-4.8374,-.5999,-2.679;-5.9675,.6864,-2.2714;-.17,1.8136,2.9003;1.0911,-1.5888,-2.273;1.5466,-1.5091,1.9813;3.344,-.6552,-2.534;3.7931,-.5686,1.7293;2.6046,2.3273,-.1422; 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4813,-.0409,-.7085;-1.0841,-.4848,-1.3691;-.1572,1.8305,.2201;.7191,1.6706,-.809;1.7221,2.7176,.9156;-1.6725,-.139,-.1095;-3.1571,-.5856,-.1713;-1.0855,-.9326,1.1246;-3.5397,-.7911,1.298;-2.3184,-1.5316,1.8549;-4.1246,.2248,-1.0669;-1.5431,1.3821,.1062;-.0653,-2.0318,.7688;-4.8351,1.3881,-.3569;-5.1761,-.7115,-1.6829;1.3147,-1.5453,.3879;.4608,2.4545,1.2363;1.8316,-1.735,-.8974;2.1198,-.8985,1.333;3.1056,-1.2855,-1.2425;3.395,-.442,1.0119;1.8313,2.215,-.3422;3.8702,-.6382,-.28;-3.0852,-1.5866,-.6165;-.5905,-.222,1.7912;-4.4681,-1.3547,1.4161;-3.6752,.1701,1.8039;-2.2237,-1.4575,2.9412;-2.4035,-2.596,1.6103;-3.5322,.6361,-1.893;-2.0422,1.6814,1.0267;-1.9894,1.9159,-.7327;-.474,-2.6551,-.0298;.0322,-2.6739,1.6517;-.2474,-.0013,-1.4688;-4.1476,2.087,.1232;-5.5206,1.0175,.412;-5.4297,1.9587,-1.0775;-5.7671,-1.2036,-.9021;-4.7066,-1.4912,-2.2904;-5.8696,-.1578,-2.3242;-.0361,2.694,2.1636;1.229,-2.2328,-1.6489;1.7475,-.7428,2.3402;3.49,-1.432,-2.2445;4.0023,.0664,1.7503;2.7404,2.2411,-.9223; 0.5061838 0.1420871 0.1312329 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 -2.34665707e+00 -1.66802564e-01 1.26023598e+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 0.013707799 0.005765304 -0.001540355 0.003981737 -0.000236765 -0.013373258 -0.010878962 -0.002385234 0.004565223 0.000910080 -0.000739181 -0.018892298 0.012230173 0.003818638 0.008889215 -0.006265510 0.000945158 0.009625366 -0.001986635 -0.001189858 -0.002664257 0.002768652 -0.001729364 0.004280902 -0.004733784 -0.001151123 0.003685602 -0.000994829 -0.004147659 0.002744238 0.000495040 0.001613718 -0.002034203 -0.007338177 0.003240864 0.000883527 0.000282402 -0.003756619 -0.001260191 -0.001564798 0.003861465 0.003386848 -0.003056170 -0.001602437 -0.003341616 -0.001132377 -0.001980973 0.000047536 -0.009053916 -0.001006370 0.014589254 -0.002142570 -0.001869513 -0.004254703 -0.001365078 -0.000881252 0.004686262 0.001107920 0.000343092 -0.005240026 0.002376203 -0.000053419 0.004552512 0.016048162 0.005218086 -0.007377574 -0.006759023 -0.002396110 0.000911818 0.001194061 0.000878620 -0.000169299 0.000266183 0.000725385 -0.001381324 -0.001035769 -0.000237245 -0.000569614 0.000303908 0.000689590 -0.000097946 0.000272323 -0.000329300 0.001505560 0.000210877 -0.000777008 -0.000926392 0.001298028 -0.000097686 0.000194006 0.000149054 -0.001059324 0.000234513 0.000919002 -0.001004863 -0.001301687 -0.000639325 0.001252068 -0.000830968 0.000220733 -0.000695262 0.001144950 0.001908106 0.001130212 0.000168324 0.000991161 0.000060528 0.000550292 -0.000859919 -0.001593952 0.000666712 -0.001109704 0.001268254 -0.001387272 -0.000653328 -0.001120906 0.001641245 0.001284872 -0.000964423 -0.001344723 -0.001158016 0.001786007 -0.000543858 -0.000470094 -0.000286902 -0.000101891 -0.001043925 0.000064429 -0.000514114 -0.000807254 -0.000061320 0.000655423 0.000884563 0.000481342 -0.000721346 0.000963619 0.000611458 0.000456195 0.000274508 -0.000400148 -0.000196608 0.018892298 0.004122483 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.40553178495 -1400.40553693982 -0.000005154876 -1400.40553696791 -0.000000028083 -1400.40553699887 -0.000000030960 -1400.40553700215 -0.000000003281 -1400.40553700273 -0.000000000584 -1400.40553700267 0.000000000061 -1400.40553700285 -0.000000000182 -1400.40553700284 0.000000000010 -1400.40553700258 0.000000000260 -1400.40553700 10 1.395095471063e+03 -7.665929615554e+03 2.676953559265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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) PT216259.600S 2021-07-23T11:36:58.000 Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.287677 -0.271152 0.040386 -0.064979 -0.136302 0.077170 0.479181 0.241776 -0.387216 -0.544489 0.200648 -0.774287 -0.825208 -0.612086 -0.611711 0.877291 -0.102168 -0.045467 -0.971780 -0.909453 -0.972875 -0.139618 1.095192 0.159980 0.146860 0.163541 0.166315 0.158421 0.160444 0.156946 0.197811 0.220852 0.171594 0.173161 0.284273 0.146793 0.150716 0.148224 0.146682 0.149269 0.143562 0.179927 0.154205 0.159807 0.172084 0.172749 0.185252 -0.00000 -101.55405 -19.11754 -14.40761 -14.34735 -14.31410 -10.24366 -10.23441 -10.23219 -10.22550 -10.21673 -10.18392 -10.18293 -10.18276 -10.17712 -10.17682 -10.17151 -10.16759 -10.16671 -10.16532 -10.15866 -10.15730 -10.14942 -10.14862 -9.46869 -7.23303 -7.22365 -7.22333 -1.09068 -1.02388 -0.91307 -0.89155 -0.85646 -0.84492 -0.83614 -0.79228 -0.76410 -0.75675 -0.74648 -0.71300 -0.68620 -0.67578 -0.64918 -0.63689 -0.61990 -0.60731 -0.59454 -0.58499 -0.56879 -0.54833 -0.53217 -0.51169 -0.49979 -0.48912 -0.48398 -0.46898 -0.46058 -0.45905 -0.45138 -0.44278 -0.43637 -0.43175 -0.42535 -0.42468 -0.41697 -0.40386 -0.40033 -0.38798 -0.38388 -0.37893 -0.37062 -0.36888 -0.36369 -0.35897 -0.34817 -0.34408 -0.33338 -0.33145 -0.32377 -0.32256 -0.31772 -0.31386 -0.31051 -0.30581 -0.29737 -0.29417 -0.27888 -0.26817 -0.26265 -0.24086 -0.02345 -0.01940 -0.01145 0.00353 0.00934 0.01140 0.01635 0.01823 0.02498 0.02964 0.03140 0.03523 0.04018 0.04312 0.04827 0.05171 0.05323 0.05601 0.05868 0.06368 0.06934 0.07217 0.07425 0.07510 0.08193 0.08340 0.08776 0.09507 0.09649 0.09832 0.10373 0.10436 0.10623 0.10916 0.11628 0.11844 0.12096 0.12397 0.13049 0.13074 0.13375 0.13456 0.13763 0.14186 0.14286 0.14526 0.15114 0.15349 0.15721 0.15977 0.16042 0.16624 0.16729 0.17208 0.17397 0.17749 0.17928 0.18281 0.18464 0.18530 0.18785 0.18998 0.19181 0.19627 0.20058 0.20116 0.20428 0.20624 0.20671 0.20890 0.21155 0.21417 0.21530 0.22139 0.22306 0.22499 0.22762 0.22914 0.22982 0.23259 0.23355 0.23822 0.24142 0.24391 0.24623 0.24976 0.25354 0.25571 0.25858 0.25867 0.26434 0.26709 0.26856 0.27070 0.27282 0.27386 0.27745 0.28527 0.28591 0.28886 0.29294 0.29389 0.29550 0.29955 0.30101 0.30330 0.30690 0.30858 0.31028 0.31353 0.31874 0.32394 0.32742 0.33073 0.33289 0.33793 0.34104 0.34278 0.34766 0.35133 0.35658 0.36161 0.36504 0.36873 0.37822 0.38112 0.38463 0.38906 0.39334 0.39565 0.40439 0.40681 0.41716 0.42306 0.42611 0.43384 0.43987 0.44639 0.44712 0.45069 0.45665 0.46002 0.46647 0.47143 0.47317 0.48035 0.49953 0.50817 0.50945 0.51394 0.52074 0.53136 0.54243 0.54484 0.54689 0.55155 0.56115 0.56770 0.57510 0.57995 0.58595 0.59420 0.59579 0.59779 0.60374 0.61156 0.61812 0.62035 0.62847 0.63624 0.63940 0.64160 0.64960 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1.56916 1.57919 1.58634 1.59402 1.59634 1.60212 1.60667 1.60973 1.61882 1.62609 1.62860 1.63116 1.64397 1.64606 1.65291 1.65877 1.67002 1.67970 1.68755 1.69266 1.70432 1.70955 1.71278 1.71477 1.72454 1.72892 1.73340 1.74840 1.75469 1.75698 1.76939 1.77322 1.78332 1.78762 1.79377 1.80440 1.80971 1.82240 1.82894 1.83558 1.83965 1.84777 1.85067 1.86358 1.87065 1.88662 1.88820 1.89345 1.89680 1.90748 1.91077 1.92866 1.93650 1.93995 1.95369 1.96812 1.97168 1.98099 1.99114 1.99359 1.99525 2.00784 2.01404 2.01911 2.03762 2.04141 2.04962 2.06807 2.08389 2.08723 2.08833 2.09471 2.11390 2.11999 2.13281 2.14945 2.16010 2.17648 2.18876 2.19729 2.19907 2.20877 2.21589 2.23783 2.24595 2.26216 2.26519 2.27294 2.28128 2.29367 2.30621 2.31325 2.32477 2.33526 2.34463 2.35684 2.36531 2.37502 2.38024 2.40786 2.41910 2.42244 2.42606 2.43469 2.43640 2.44959 2.45765 2.46769 2.47859 2.48449 2.49046 2.50112 2.51771 2.52893 2.53149 2.54833 2.56235 2.56436 2.56811 2.58067 2.58654 2.60716 2.61087 2.62029 2.62843 2.63193 2.64268 2.64891 2.65216 2.65525 2.66453 2.68721 2.68982 2.70909 2.71465 2.72793 2.73516 2.74601 2.74828 2.76234 2.76659 2.77360 2.77440 2.78520 2.79042 2.80228 2.80476 2.82038 2.82864 2.83183 2.84515 2.85947 2.86857 2.87525 2.89165 2.89835 2.90354 2.91424 2.91924 2.92928 2.93619 2.94932 2.96376 2.96743 2.97286 2.98911 2.99009 2.99556 3.01095 3.02032 3.05070 3.05677 3.07522 3.09159 3.11136 3.11399 3.13288 3.15024 3.15516 3.16240 3.18078 3.18596 3.19453 3.20683 3.21526 3.25082 3.26069 3.27037 3.32010 3.35874 3.37237 3.38890 3.43763 3.44599 3.51719 3.52139 3.53855 3.57293 3.58595 3.60471 3.62351 3.68879 3.70748 3.71331 3.72699 3.79673 3.80528 3.82557 3.82947 3.83813 3.84558 3.85127 3.87063 3.88682 3.91483 3.94758 3.96249 3.97613 3.99800 4.04341 4.07452 4.11828 4.16293 4.16574 4.16982 4.19270 4.21917 4.27969 4.29987 4.35796 4.39996 4.42427 4.43936 4.49493 4.68620 4.82296 4.84403 5.10164 5.25885 5.44477 5.48258 5.73250 9.79089 23.61581 23.77539 23.85386 23.87076 23.89810 23.92471 23.94684 23.95627 23.96257 23.96825 23.97662 23.99020 23.99962 24.00990 24.01778 24.08225 24.10450 24.18221 25.91370 26.15376 26.69817 35.50533 35.54687 35.68775 50.00436 215.78522 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.294295 -0.287408 0.047672 -0.078267 -0.150625 0.102551 0.491238 0.246241 -0.399684 -0.527669 0.186755 -0.791069 -0.823843 -0.613215 -0.611060 0.867723 -0.094386 -0.068542 -0.960174 -0.918899 -0.971608 -0.139389 1.102604 0.160773 0.144506 0.164605 0.165900 0.159447 0.161176 0.157454 0.198436 0.222134 0.171061 0.174133 0.283338 0.147604 0.151115 0.149068 0.147235 0.150184 0.144609 0.184113 0.156796 0.162178 0.174604 0.175172 0.191118 -0.00000 -2.45672431e+00 -1.85011932e-01 1.30825963e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2444 -0.4703 3.3253 7.0902 -161.2372 -151.4368 -142.9444 -7.4264 -6.8120 0.1325 -9.3644 0.4360 8.9284 -7.4264 -6.8120 0.1325 -102.3981 -16.1152 10.7127 -34.6190 5.9469 1.2451 11.6255 1.6413 -9.3398 -5.4420 -9216.8900 -2048.3725 -1136.6031 58.4528 -0.2813 -51.7160 -12.7397 -36.4235 29.0795 -1839.6019 -1622.1499 -506.8501 -42.0453 -65.3365 -39.1501 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(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)|(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) 0 1-A -1400.405537 1.937E-9 3.188E-6 -6.9472233,1.0708694,5.876354,-3.3726397,-6.7598343,-1.8504956 C01 [X(C18H24Cl1N3O1)] -2.4752369 -0.5772465 1.1494589 0.000000057 0.000008267 0.000003772 -0.000000284 0.000001221 -0.000001273 0.000000516 -0.000003637 0.000004631 -0.000003098 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Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization ipconazole_RSS CONF6 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 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Optimization ipconazole_RSS CONF6 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_RSS/octanol/CONF6/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 1.7709 1.4327 0.9715 1.3612 1.4611 1.3431 1.3234 1.3278 1.3589 1.5515 1.5803 1.5418 1.5322 1.5475 1.0979 1.5532 1.5413 1.0929 1.533 1.0925 1.0946 1.0929 1.0954 1.537 1.5368 1.0966 1.089 1.0899 1.512 1.0925 1.0961 1.0916 1.0947 1.0947 1.0959 1.0943 1.0948 1.3983 1.3999 1.0789 1.3944 1.0843 1.392 1.0851 1.3892 1.0831 1.3905 1.0828 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.8971 121.0427 109.2892 129.6493 103.0644 103.0968 106.7673 114.3815 109.0641 104.0066 111.7076 110.797 103.845 118.0704 102.4739 117.9742 106.4348 106.4829 105.4269 115.0724 108.5478 111.0352 108.8687 107.7422 102.3723 112.6482 110.8796 112.8577 110.7899 107.3267 105.9763 111.8691 109.3538 113.4134 109.0468 107.1308 114.714 109.9193 107.1372 109.2647 108.2951 107.2224 113.1586 106.5266 107.3455 110.5413 109.9487 109.17 115.6482 109.1508 106.9022 109.9328 108.0708 106.7287 113.3627 110.9571 109.9663 107.5905 107.3325 107.3855 110.9154 111.287 111.1072 107.8719 107.6287 107.8717 121.6856 120.2327 118.078 110.2727 122.7799 126.9467 121.4304 119.6022 118.9643 121.5114 119.7116 118.7767 118.7935 120.6388 120.5664 118.7578 120.6936 120.5452 114.2761 121.9065 123.8155 119.3571 119.2177 121.4242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 163.7856 -81.7525 42.933 178.6687 0.1029 61.9514 -176.3803 -59.5393 -119.8069 1.8614 118.7024 0.094 179.8094 -178.31 1.4054 -0.2701 179.2525 -0.2417 -179.9424 0.3261 -179.1861 155.2596 -71.9791 44.5914 33.9602 166.7215 -76.7079 -85.5894 47.1719 163.7424 -127.6741 -4.9772 115.8093 -11.6024 111.0945 -128.1189 108.5641 -128.739 -7.9524 -64.405 176.2099 55.6091 177.8136 58.4286 -62.1722 62.3546 -57.0305 -177.6313 -43.4089 -164.9046 74.794 -176.2256 62.2787 -58.0226 64.3271 -57.1686 -177.4699 -90.6693 145.7513 29.5649 35.5106 -88.0689 155.7447 154.9327 31.3532 -84.8332 -14.9295 -139.0052 102.4799 -140.1769 95.7473 -22.7676 101.3682 -22.7075 -141.2224 75.6307 -48.9162 -164.0025 -164.728 70.7251 -44.3613 -45.5951 -170.142 74.7716 35.9827 159.0886 -81.632 157.3346 -79.5595 39.7199 -82.2839 40.822 160.1014 54.9602 -66.2358 175.1066 178.8883 57.6923 -60.9652 -64.6309 174.173 55.5155 60.5372 -59.5619 -179.7899 -66.1698 173.7311 53.5031 176.6699 56.5708 -63.6572 -115.1712 65.5298 8.9695 -170.3295 125.0985 -54.2005 -179.9292 0.7138 -0.6157 -179.9727 179.8905 -0.301 0.5666 -179.6249 0.1019 -179.4817 179.4629 -0.1207 -0.0046 179.3216 -179.8149 -0.4887 -179.1424 0.489 0.4415 -179.9271 179.0953 -0.5366 -0.2319 -179.8638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00213 0.00262 0.00340 0.00404 0.00489 0.00552 0.00687 0.00892 0.00952 0.01078 0.01666 0.01713 0.01774 0.01943 0.02025 0.02123 0.02229 0.02243 0.02446 0.02620 0.02680 0.02881 0.02928 0.03678 0.03693 0.03857 0.03900 0.04013 0.04026 0.04128 0.04245 0.04318 0.04354 0.04489 0.04553 0.04577 0.04596 0.04759 0.04779 0.04893 0.05145 0.05344 0.05461 0.05868 0.05981 0.06289 0.06620 0.06922 0.07331 0.07615 0.07813 0.08185 0.08511 0.09330 0.10946 0.11059 0.11189 0.11447 0.11725 0.11791 0.11824 0.12167 0.12462 0.12620 0.13159 0.13923 0.14083 0.14259 0.14767 0.14997 0.15030 0.17483 0.18039 0.18200 0.18598 0.18890 0.18995 0.19259 0.19421 0.19829 0.20398 0.21417 0.22168 0.23083 0.24062 0.24321 0.24712 0.25158 0.25885 0.26222 0.26768 0.27407 0.27933 0.28735 0.29176 0.29571 0.30895 0.31249 0.32193 0.32429 0.32568 0.32677 0.32740 0.32793 0.32963 0.33023 0.33063 0.33432 0.33476 0.33562 0.33726 0.33817 0.33875 0.34249 0.34674 0.35292 0.35393 0.35692 0.35770 0.35950 0.36089 0.37047 0.37220 0.38281 0.40850 0.40995 0.41802 0.45749 0.46194 0.46237 0.48234 0.50308 0.50828 0.57087 0.68384 Angle between quadratic step and forces= 77.47 degrees. 1 2 0.00007207 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 3.34648 2.70738 1.83583 2.57223 2.76104 2.53808 2.50082 2.50911 2.56792 2.93188 2.98629 2.91354 2.89538 2.92435 2.07477 2.93508 2.91256 2.06521 2.89690 2.06460 2.06847 2.06535 2.07005 2.90445 2.90421 2.07230 2.05798 2.05952 2.85729 2.06444 2.07139 2.06280 2.06869 2.06865 2.07101 2.06797 2.06892 2.64239 2.64547 2.03892 2.63498 2.04898 2.63047 2.05052 2.62526 2.04680 2.62762 2.04621 2.03843 1.90061 2.11259 1.90746 2.26281 1.79881 1.79938 1.86344 1.99633 1.90353 1.81526 1.94966 1.93377 1.81244 2.06072 1.78851 2.05904 1.85764 1.85848 1.84005 2.00839 1.89452 1.93793 1.90012 1.88046 1.78673 1.96608 1.93521 1.96974 1.93365 1.87320 1.84963 1.95248 1.90858 1.97944 1.90323 1.86979 2.00214 1.91845 1.86990 1.90703 1.89011 1.87138 1.97499 1.85924 1.87353 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2.07304 2.07334 2.10555 2.10428 2.07271 2.10650 2.10391 1.99450 2.12767 2.16099 2.08318 2.08074 2.11925 2.85859 -1.42686 0.74931 3.11827 0.00182 1.08125 -3.07845 -1.03919 -2.09116 0.03233 2.07160 0.00162 3.13827 -3.11201 0.02464 -0.00472 3.12854 -0.00421 -3.14060 0.00569 -3.12740 2.70976 -1.25630 0.77824 0.59269 2.90981 -1.33883 -1.49383 0.82329 2.85783 -2.22829 -0.08683 2.02131 -0.20246 1.93901 -2.23604 1.89484 -2.24688 -0.13874 -1.12406 3.07548 0.97060 3.10345 1.01980 -1.08508 1.08831 -0.99534 -3.10022 -0.75764 -2.87814 1.30539 -3.07572 1.08696 -1.01270 1.12271 -0.99779 -3.09745 -1.58248 2.54384 0.51600 0.61977 -1.53709 2.71826 2.70408 0.54722 -1.48062 -0.26062 -2.42615 1.78855 -2.44660 1.67105 -0.39743 1.76915 -0.39639 -2.46487 1.32002 -0.85373 -2.86237 -2.87504 1.23440 -0.77424 -0.79577 -2.96952 1.30503 0.62805 2.77666 -1.42471 2.74604 -1.38854 0.69328 -1.43609 0.71252 2.79434 0.95924 -1.15603 3.05619 3.12219 1.00692 -1.06404 -1.12802 3.03990 0.96893 1.05658 -1.03955 -3.13792 -1.15487 3.03219 0.93382 3.08348 0.98735 -1.11102 -2.01018 1.14365 0.15648 -2.97287 2.18332 -0.94604 -3.14035 0.01246 -0.01074 -3.14111 3.13967 -0.00526 0.00988 -3.13505 0.00178 -3.13255 3.13222 -0.00211 -0.00008 3.12975 -3.13836 -0.00853 -3.12662 0.00853 0.00771 -3.14032 3.12580 -0.00936 -0.00405 -3.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000268 0.000072 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.546196e-10 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 1.7709 1.4327 0.9715 1.3612 1.4611 1.3431 1.3234 1.3278 1.3589 1.5515 1.5803 1.5418 1.5322 1.5475 1.0979 1.5532 1.5413 1.0929 1.533 1.0925 1.0946 1.0929 1.0954 1.537 1.5368 1.0966 1.089 1.0899 1.512 1.0925 1.0961 1.0916 1.0947 1.0947 1.0959 1.0943 1.0948 1.3983 1.3999 1.0789 1.3944 1.0843 1.392 1.0851 1.3892 1.0831 1.3905 1.0828 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 6 4 4 12 3 17 2 2 2 7 7 8 6 6 6 9 9 11 6 6 6 10 10 13 7 7 7 10 10 26 8 8 8 9 9 28 7 7 7 14 14 15 3 3 3 6 6 31 8 8 8 16 16 33 11 11 11 36 36 37 11 11 11 39 39 40 13 13 18 3 3 5 16 16 20 16 16 21 18 18 23 19 19 23 4 4 5 1 1 20 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 35 12 17 17 22 22 7 8 12 8 12 12 9 11 24 11 24 24 10 13 25 13 25 25 10 26 27 26 27 27 9 28 29 28 29 29 14 15 30 15 30 30 6 31 32 31 32 32 16 33 34 33 34 34 36 37 38 37 38 38 39 40 41 40 41 41 18 19 19 5 42 42 20 43 43 21 44 44 23 45 45 23 46 46 5 47 47 20 21 21 108.8971 121.0427 109.2892 129.6493 103.0644 103.0968 106.7673 114.3815 109.0641 104.0066 111.7076 110.797 103.845 118.0704 102.4739 117.9742 106.4348 106.4829 105.4269 115.0724 108.5478 111.0352 108.8687 107.7422 102.3723 112.6482 110.8796 112.8577 110.7899 107.3267 105.9763 111.8691 109.3538 113.4134 109.0468 107.1308 114.714 109.9193 107.1372 109.2647 108.2951 107.2224 113.1586 106.5266 107.3455 110.5413 109.9487 109.17 115.6482 109.1508 106.9022 109.9328 108.0708 106.7287 113.3627 110.9571 109.9663 107.5905 107.3325 107.3855 110.9154 111.287 111.1072 107.8719 107.6287 107.8717 121.6856 120.2327 118.078 110.2727 122.7799 126.9467 121.4304 119.6022 118.9643 121.5114 119.7116 118.7767 118.7935 120.6388 120.5664 118.7578 120.6936 120.5452 114.2761 121.9065 123.8155 119.3571 119.2177 121.4242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 163.7856 -81.7525 42.933 178.6687 0.1029 61.9514 -176.3803 -59.5393 -119.8069 1.8614 118.7024 0.094 179.8094 -178.31 1.4054 -0.2701 179.2525 -0.2417 -179.9424 0.3261 -179.1861 155.2596 -71.9791 44.5914 33.9602 166.7215 -76.7079 -85.5894 47.1719 163.7424 -127.6741 -4.9772 115.8093 -11.6024 111.0945 -128.1189 108.5641 -128.739 -7.9524 -64.405 176.2099 55.6091 177.8136 58.4286 -62.1722 62.3546 -57.0305 -177.6313 -43.4089 -164.9046 74.794 -176.2256 62.2787 -58.0226 64.3271 -57.1686 -177.4699 -90.6693 145.7513 29.5649 35.5106 -88.0689 155.7447 154.9327 31.3532 -84.8332 -14.9295 -139.0052 102.4799 -140.1769 95.7473 -22.7676 101.3682 -22.7075 -141.2224 75.6307 -48.9162 -164.0025 -164.728 70.7251 -44.3613 -45.5951 -170.142 74.7716 35.9827 159.0886 -81.632 157.3346 -79.5595 39.7199 -82.2839 40.822 160.1014 54.9602 -66.2358 175.1066 178.8883 57.6923 -60.9652 -64.6309 174.173 55.5155 60.5372 -59.5619 -179.7899 -66.1698 173.7311 53.5031 176.6699 56.5708 -63.6572 -115.1712 65.5298 8.9695 -170.3295 125.0985 -54.2005 -179.9292 0.7138 -0.6157 -179.9727 179.8905 -0.301 0.5666 -179.6249 0.1019 -179.4817 179.4629 -0.1207 -0.0046 179.3216 -179.8149 -0.4887 -179.1424 0.489 0.4415 -179.9271 179.0953 -0.5366 -0.2319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 681 A 658 A 658 1037 681 89 89 2193.5441533891 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 -0.0631425838 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.613443 0.000000 6.013123 2.957252 0.000000 5.061397 2.865475 1.361168 0.000000 4.937468 4.832196 2.191493 2.253132 0.000000 7.179545 1.432684 2.506728 3.079626 4.553543 0.000000 8.672178 2.396281 3.871651 4.530111 5.991584 1.551483 0.000000 6.875913 2.533592 3.051932 3.711083 4.609817 1.580276 2.468035 0.000000 9.271821 3.638310 4.413062 5.351322 6.335885 2.427412 1.532172 2.464354 0.000000 8.344411 3.607503 4.318209 5.155343 5.938365 2.493077 2.388320 1.553175 1.532974 0.000000 9.616218 3.136788 4.469262 5.061432 6.657929 2.657328 1.547501 3.921467 2.639449 3.857989 0.000000 7.213290 2.423351 1.461079 2.457367 3.619483 1.541782 2.560015 2.569927 3.182658 3.485552 3.062540 0.000000 6.075436 2.828730 3.902100 4.100288 5.076707 2.633821 3.540362 1.541262 3.726988 2.550753 4.993915 3.778574 0.000000 10.420887 4.313110 4.734082 5.579800 6.810628 3.520710 2.597278 4.651908 3.027490 4.444184 1.536970 3.324420 5.976109 0.000000 10.722858 4.110310 5.939053 6.418087 8.129982 3.883097 2.525309 4.966273 3.401466 4.621170 1.536844 4.558780 5.820148 2.506557 0.000000 4.563538 3.156926 3.686570 3.482753 4.314729 3.338978 4.607676 2.584390 4.996208 3.918161 5.902159 4.100807 1.512010 6.854232 6.863997 0.000000 5.934193 4.220699 1.343093 2.205561 1.327762 3.617811 4.930787 3.725063 5.151837 4.898577 5.594794 2.538300 4.541143 5.632280 7.093662 4.177013 0.000000 4.028191 3.207286 4.232883 3.583828 4.808856 3.930259 5.170583 3.638897 5.878862 4.983894 6.272580 4.702405 2.542130 7.381828 7.125474 1.398290 4.897342 0.000000 4.025267 4.211618 3.724341 3.626362 3.661754 4.127903 5.496052 3.212277 5.660618 4.513460 6.783332 4.485936 2.525377 7.513713 7.896925 1.399922 3.742223 2.399517 0.000000 2.734623 4.267378 4.742864 3.823841 4.753551 5.042682 6.392033 4.826243 7.131467 6.250951 7.388302 5.526831 3.828406 8.425428 8.313253 2.435758 5.208342 1.394371 2.784710 0.000000 2.733741 5.072828 4.290629 3.865137 3.576418 5.198987 6.659625 4.508709 6.949357 5.877196 7.830077 5.341644 3.815821 8.541575 8.988831 2.436065 4.129107 2.786029 1.391983 2.424381 0.000000 4.306460 4.104034 2.102018 1.323379 1.358885 4.227600 5.723342 4.535047 6.369792 6.007069 6.321293 3.504538 4.781893 6.717586 7.711434 3.865217 2.104093 3.988878 3.547286 3.832476 3.367226 0.000000 1.770880 5.074910 4.750267 3.942072 4.159973 5.567797 7.028317 5.159318 7.577581 6.607219 8.079628 5.790972 4.304686 8.938413 9.154755 2.792762 4.846458 2.395882 2.394456 1.389229 1.390474 3.507390 0.000000 8.705342 2.405209 4.577093 5.011948 6.632076 2.085278 1.097923 2.730947 2.122465 2.588276 2.136429 3.422544 3.352173 3.461027 2.504964 4.513320 5.686655 4.927040 5.600605 6.229652 6.779058 6.220943 7.027854 0.000000 6.568797 3.209459 2.620865 3.472574 3.841443 2.188684 3.251296 1.092862 3.043739 2.169005 4.567024 2.514003 2.143926 5.022307 5.773784 2.711170 2.928694 3.922343 2.830855 4.898565 4.067007 4.044278 4.935766 3.725977 0.000000 10.258183 4.468324 5.491764 6.403993 7.426523 3.408890 2.197815 3.421261 1.092542 2.201095 2.962816 4.214469 4.501286 3.286582 3.243296 5.876571 6.231922 6.721791 6.604203 8.027029 7.926209 7.450997 8.539160 2.469356 4.056962 0.000000 9.497325 4.148635 4.200195 5.328179 6.034121 2.787007 2.177414 2.895548 1.094589 2.176994 2.906237 2.982822 4.353288 2.738240 3.897109 5.463264 4.758976 6.422740 5.911551 7.574885 7.140766 6.253786 7.869563 3.048386 3.109539 1.761843 0.000000 8.642653 4.563379 4.741923 5.701775 6.091374 3.368860 3.364448 2.207142 2.208175 1.092937 4.744286 4.069944 3.115789 5.078838 5.536748 4.364388 5.041611 5.590875 4.665367 6.777531 6.026961 6.380598 6.941481 3.662863 2.348674 2.715421 2.459562 0.000000 8.606747 3.882680 5.154801 5.814459 6.762976 3.086864 2.789933 2.177153 2.155455 1.095426 4.252764 4.339123 2.548291 5.065119 4.699321 4.052597 5.818233 4.996600 4.839345 6.340834 6.214591 6.700139 6.838574 2.538170 2.992536 2.416729 3.050530 1.760616 0.000000 9.116187 2.743017 4.157253 4.507689 6.311061 2.690768 2.144156 4.189639 3.495634 4.496598 1.096614 2.917176 5.120737 2.150120 2.135987 5.783935 5.389221 5.948412 6.686389 6.940903 7.588648 5.802234 7.682551 2.601842 4.792044 3.973631 3.728942 5.428208 4.898304 0.000000 7.910819 3.369026 2.055722 3.315888 3.905969 2.177473 2.795940 2.785305 2.903262 3.329514 3.292507 1.089034 4.214529 3.130581 4.784217 4.699876 2.628111 5.511863 4.906370 6.360175 5.837192 4.142845 6.484233 3.803667 2.512967 3.905706 2.356871 3.681208 4.332092 3.440568 0.000000 7.722743 2.643459 2.066882 2.720656 4.139443 2.170586 2.817104 3.518586 3.722209 4.323137 2.744167 1.089853 4.641176 2.918599 4.238074 4.914555 3.189118 5.287360 5.391987 6.038842 6.131483 3.852251 6.408065 3.671789 3.591357 4.632348 3.510625 4.993282 5.100812 2.316184 1.775741 0.000000 6.539185 2.622283 4.503751 4.554442 5.880771 2.788139 3.391423 2.161871 3.825699 2.866433 4.764025 4.178645 1.092456 5.956019 5.349766 2.146134 5.346551 2.629658 3.416336 4.019965 4.577447 5.397283 4.796153 2.881706 3.041378 4.442303 4.646742 3.650079 2.533091 4.863746 4.730866 4.866701 0.000000 6.495880 3.894114 4.730229 5.040064 5.697926 3.526163 4.225656 2.135265 4.053200 2.621365 5.750837 4.617577 1.096131 6.650239 6.488255 2.125059 5.163061 3.258441 2.758990 4.444091 4.086517 5.578016 4.754596 4.005693 2.533587 4.695535 4.675102 2.869096 2.437333 6.018845 4.864443 5.553277 1.756225 0.000000 5.779018 0.971481 2.493243 2.040771 4.117875 1.974310 3.239019 2.880167 4.372440 4.204567 3.904546 2.464469 3.026982 4.920856 4.984268 2.876003 3.721577 2.766618 3.776054 3.597577 4.428889 3.240732 4.332803 3.360511 3.285496 5.288581 4.742417 5.047299 4.567529 3.372919 3.504381 2.693004 3.027343 4.118105 0.000000 9.896270 4.269239 3.999814 4.972705 5.956490 3.336951 2.865406 4.415569 3.167470 4.408971 2.210078 2.698242 5.834898 1.091584 3.485837 6.565124 4.755193 7.169407 7.046820 8.114682 8.004818 5.998426 8.477926 3.895028 4.557050 3.690507 2.592756 4.919968 5.213760 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3.371749 1.078690 3.159069 6.977326 4.952332 8.388122 7.271986 7.297230 7.501447 6.547092 5.194747 4.744734 5.924752 6.173960 3.775451 6.968633 8.457028 8.176434 9.178456 8.441555 9.047234 4.175673 4.777916 4.531411 3.975138 3.669409 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 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0.5061838 0.1420871 0.1312329 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 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= 672 671 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40553700275 -1400.40553700 1 1.395095471182e+03 -7.665929614593e+03 2.676953558185e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 14546 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.05D-14 1.00D-09 XBig12= 2.50D+02 5.93D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.05D-14 1.00D-09 XBig12= 4.13D+01 9.86D-01. 141 vectors produced by pass 2 Test12= 5.05D-14 1.00D-09 XBig12= 2.74D-01 3.72D-02. 141 vectors produced by pass 3 Test12= 5.05D-14 1.00D-09 XBig12= 1.31D-03 2.40D-03. 141 vectors produced by pass 4 Test12= 5.05D-14 1.00D-09 XBig12= 3.72D-06 1.68D-04. 119 vectors produced by pass 5 Test12= 5.05D-14 1.00D-09 XBig12= 7.49D-09 8.55D-06. 32 vectors produced by pass 6 Test12= 5.05D-14 1.00D-09 XBig12= 1.02D-11 2.75D-07. 3 vectors produced by pass 7 Test12= 5.05D-14 1.00D-09 XBig12= 1.02D-14 6.91D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 859 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.552 37.054 274.981 -14.936 15.879 312.848 401.554 45.042 300.573 -17.269 26.842 367.815 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT157556.300S 2021-07-23T14:21:18.000 -101.55405 -19.11754 -14.40761 -14.34735 -14.31410 -10.24366 -10.23441 -10.23219 -10.22550 -10.21673 -10.18392 -10.18293 -10.18276 -10.17712 -10.17682 -10.17151 -10.16759 -10.16671 -10.16532 -10.15866 -10.15730 -10.14942 -10.14862 -9.46869 -7.23303 -7.22365 -7.22333 -1.09068 -1.02388 -0.91307 -0.89155 -0.85646 -0.84492 -0.83614 -0.79228 -0.76410 -0.75675 -0.74648 -0.71300 -0.68620 -0.67578 -0.64918 -0.63689 -0.61990 -0.60731 -0.59454 -0.58499 -0.56879 -0.54833 -0.53217 -0.51169 -0.49979 -0.48912 -0.48398 -0.46898 -0.46058 -0.45905 -0.45138 -0.44278 -0.43637 -0.43175 -0.42535 -0.42468 -0.41697 -0.40386 -0.40033 -0.38798 -0.38388 -0.37893 -0.37062 -0.36888 -0.36369 -0.35897 -0.34817 -0.34408 -0.33338 -0.33145 -0.32377 -0.32256 -0.31772 -0.31386 -0.31051 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2.08389 2.08723 2.08833 2.09471 2.11390 2.11999 2.13281 2.14945 2.16010 2.17648 2.18876 2.19729 2.19907 2.20877 2.21589 2.23783 2.24595 2.26216 2.26519 2.27294 2.28128 2.29367 2.30621 2.31325 2.32477 2.33526 2.34463 2.35684 2.36531 2.37502 2.38024 2.40786 2.41910 2.42244 2.42606 2.43469 2.43640 2.44959 2.45765 2.46769 2.47859 2.48449 2.49046 2.50112 2.51771 2.52893 2.53149 2.54833 2.56235 2.56436 2.56811 2.58067 2.58654 2.60716 2.61087 2.62029 2.62843 2.63193 2.64268 2.64891 2.65216 2.65525 2.66453 2.68721 2.68982 2.70909 2.71465 2.72793 2.73516 2.74601 2.74828 2.76234 2.76659 2.77360 2.77440 2.78520 2.79042 2.80228 2.80476 2.82038 2.82864 2.83183 2.84515 2.85947 2.86857 2.87525 2.89165 2.89835 2.90354 2.91424 2.91924 2.92928 2.93619 2.94932 2.96376 2.96743 2.97286 2.98911 2.99009 2.99556 3.01095 3.02032 3.05070 3.05677 3.07522 3.09159 3.11136 3.11399 3.13288 3.15024 3.15516 3.16240 3.18078 3.18596 3.19453 3.20683 3.21526 3.25082 3.26069 3.27037 3.32010 3.35874 3.37237 3.38890 3.43763 3.44599 3.51719 3.52139 3.53855 3.57293 3.58595 3.60471 3.62351 3.68879 3.70748 3.71331 3.72699 3.79673 3.80528 3.82557 3.82947 3.83813 3.84558 3.85127 3.87063 3.88682 3.91483 3.94758 3.96249 3.97613 3.99800 4.04341 4.07452 4.11828 4.16293 4.16574 4.16982 4.19270 4.21917 4.27969 4.29987 4.35796 4.39996 4.42427 4.43936 4.49493 4.68620 4.82296 4.84403 5.10164 5.25885 5.44477 5.48258 5.73250 9.79089 23.61581 23.77539 23.85386 23.87076 23.89810 23.92471 23.94684 23.95627 23.96257 23.96825 23.97662 23.99020 23.99962 24.00990 24.01778 24.08225 24.10450 24.18221 25.91370 26.15376 26.69817 35.50533 35.54687 35.68775 50.00436 215.78522 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.294295 -0.287408 0.047672 -0.078267 -0.150625 0.102551 0.491238 0.246241 -0.399684 -0.527669 0.186755 -0.791069 -0.823843 -0.613215 -0.611060 0.867723 -0.094386 -0.068542 -0.960174 -0.918898 -0.971608 -0.139389 1.102604 0.160773 0.144506 0.164605 0.165900 0.159447 0.161176 0.157454 0.198436 0.222134 0.171061 0.174133 0.283338 0.147604 0.151115 0.149068 0.147235 0.150184 0.144609 0.184113 0.156796 0.162178 0.174604 0.175172 0.191118 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O N N N C C C C C C C C C C C C C C C C C C 0.294295 -0.004071 0.047672 -0.078267 -0.150625 0.102551 0.652011 0.390747 -0.069179 -0.207046 0.344209 -0.370498 -0.478649 -0.165429 -0.169033 0.867723 0.089727 0.088254 -0.797996 -0.744294 -0.796436 0.051729 1.102604 0.00000 -2.45672427e+00 -1.85011932e-01 1.30825953e+00 3.85551836e+02 3.70541858e+01 2.74980520e+02 -1.49362172e+01 1.58789326e+01 3.12847895e+02 -9.1262 -4.2278 0.0006 0.0016 0.0019 9.3353 25.8591 37.5909 53.3217 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 25.4239 37.5867 53.2899 70.4046 75.9631 85.5963 96.5935 114.3073 134.0474 144.7284 171.4961 209.9237 225.1444 236.5029 244.5332 267.9006 279.9943 284.3845 308.4691 318.0360 330.8822 356.2084 388.8016 417.1125 419.2186 432.4760 444.8689 488.0934 527.5604 546.1325 566.9950 587.7043 593.4754 614.0894 644.1473 655.5432 662.4208 688.1376 708.5766 738.4195 777.1903 819.6323 829.0928 836.4321 846.9601 876.7107 880.5783 897.0490 908.2436 913.1486 934.2849 955.9946 961.0350 962.7009 968.0527 974.2352 984.9370 986.4399 1010.6788 1026.2429 1031.8853 1050.4765 1056.1049 1080.6409 1092.8625 1102.9004 1125.5704 1128.5305 1136.9004 1151.6888 1173.7262 1188.4002 1200.1156 1204.0050 1215.8496 1219.3283 1225.8125 1234.4533 1246.7981 1298.7473 1299.8708 1307.6526 1319.9181 1330.6970 1334.5836 1342.6722 1343.9746 1346.7945 1356.3600 1369.8765 1375.7814 1381.1564 1392.0032 1398.2285 1404.6908 1421.7468 1430.5775 1434.3357 1471.8310 1480.7230 1482.1407 1485.4751 1487.8094 1489.1741 1501.2392 1502.2133 1508.0299 1516.5311 1535.0481 1611.8816 1628.6286 2998.0584 3009.0468 3011.8320 3017.5321 3022.9900 3023.8230 3034.5598 3043.4804 3068.0968 3071.3980 3076.5131 3077.6748 3080.4742 3081.9074 3083.7837 3105.1805 3145.2505 3165.4970 3174.7337 3196.3940 3198.4349 3255.7784 3259.0148 3653.3910 5.9472 8.5964 3.9244 3.1682 6.3779 4.4927 4.0003 5.0996 5.5110 3.7759 3.6787 2.9282 4.2146 1.4204 2.2425 1.7630 3.0931 2.7873 2.7290 3.1780 4.7369 3.5114 2.4277 3.5434 3.2863 2.5060 2.7703 3.3774 3.1505 2.5553 1.5163 2.0478 2.1850 3.0154 6.8384 3.8718 4.8165 3.3832 3.7312 3.2354 3.9529 2.7603 2.5083 1.2669 2.1176 1.5587 1.7703 1.9699 1.4215 2.0944 1.3261 1.7158 1.8762 4.2011 1.4914 1.7795 1.3621 2.0217 2.2633 4.2345 4.7468 2.0956 2.0962 2.7772 2.8904 2.4930 2.9487 2.0072 1.5693 1.8998 1.8693 1.6014 1.8075 1.1505 1.5630 1.7296 2.1223 2.1519 1.9522 1.4663 2.3649 1.3164 2.3585 1.5263 1.5249 1.4507 1.6699 1.5995 1.3423 1.4859 1.5696 1.4800 1.5170 1.2561 1.3343 1.2802 1.4896 2.2323 1.1137 1.1766 1.2066 1.2131 1.3632 1.2182 1.1264 1.0544 1.1196 2.3066 3.2786 6.5555 5.7854 1.0810 1.0369 1.0828 1.0669 1.0415 1.0642 1.0632 1.0846 1.1013 1.0968 1.1008 1.1020 1.0990 1.0869 1.0749 1.0959 1.1066 1.0896 1.0895 1.0946 1.0946 1.0968 1.1016 1.0675 0.0023 0.0072 0.0066 0.0093 0.0217 0.0194 0.0220 0.0393 0.0583 0.0466 0.0637 0.0760 0.1259 0.0468 0.0790 0.0746 0.1429 0.1328 0.1530 0.1894 0.3056 0.2625 0.2162 0.3632 0.3403 0.2762 0.3230 0.4741 0.5166 0.4490 0.2872 0.4167 0.4534 0.6700 1.6718 0.9803 1.2452 0.9439 1.1038 1.0394 1.4067 1.0925 1.0158 0.5222 0.8950 0.7059 0.8088 0.9340 0.6909 1.0290 0.6820 0.9239 1.0209 2.2940 0.8234 0.9951 0.7785 1.1591 1.3621 2.6275 2.9779 1.3625 1.3775 1.9108 2.0340 1.7866 2.2010 1.5061 1.1951 1.4847 1.5173 1.3325 1.5338 0.9826 1.3614 1.5151 1.8789 1.9321 1.7880 1.4572 2.3543 1.3263 2.4209 1.5924 1.6002 1.5409 1.7771 1.7094 1.4549 1.6429 1.7504 1.6634 1.7318 1.4469 1.5511 1.5246 1.7961 2.7059 1.4215 1.5200 1.5617 1.5771 1.7779 1.5917 1.4956 1.4019 1.5002 3.1256 4.5518 10.0351 9.0413 5.7246 5.5315 5.7873 5.7238 5.6076 5.7330 5.7682 5.9194 6.1081 6.0960 6.1387 6.1503 6.1446 6.0826 6.0225 6.2256 6.4500 6.4328 6.4696 6.5891 6.5978 6.8498 6.8934 8.3948 0.1319 0.1335 0.1976 0.7289 0.3606 0.5788 0.7090 1.8441 1.4173 0.5823 1.7883 0.3427 1.9855 1.0214 3.9694 0.3665 4.4071 0.4129 2.0122 1.4408 1.0280 5.8438 1.7189 6.0765 7.6997 1.5447 8.1239 8.7249 31.4694 21.0249 78.2627 69.7038 68.5499 25.2896 0.5386 18.0004 23.0219 51.7026 7.9017 4.2496 20.4126 31.7278 8.7306 1.1186 45.6668 19.9535 9.5615 2.2390 9.2945 9.8082 4.1226 17.3692 8.3012 14.5219 0.4646 7.3183 0.0607 3.5457 2.7173 51.6879 28.7896 17.8229 12.2210 15.4032 52.8342 60.3232 0.6619 10.7481 12.3046 69.5870 1.1145 2.1842 10.7255 2.6406 33.5788 5.8163 5.4802 16.8578 12.0748 14.0926 52.9784 4.7658 0.6270 5.5369 2.4693 13.9835 8.7263 2.0738 3.8980 17.2043 5.8715 26.6075 8.5643 7.2953 3.7532 20.9277 48.4342 17.0029 9.9707 5.3155 27.2000 3.4618 5.6903 2.9038 6.7472 12.5707 3.6771 110.7133 106.6359 1.6794 2.2642 23.0399 50.1118 28.7045 4.1940 34.5648 92.6819 67.4766 16.2895 12.1846 57.7384 119.4803 66.0103 10.5501 122.2340 37.0936 52.3498 6.6098 11.9819 8.3539 4.1287 0.9630 0.4120 4.3319 373.6034 0.05 0.06 0.17 -0.09 -0.03 -0.06 0.02 -0.05 -0.08 -0.03 -0.08 -0.12 0.05 -0.05 -0.18 -0.04 -0.02 -0.03 -0.05 0.01 0.02 -0.01 -0.05 -0.06 0.01 -0.04 0.03 0.01 -0.09 -0.07 -0.08 0.07 0.10 0.01 -0.03 -0.02 0.01 -0.02 -0.10 -0.01 0.06 0.18 -0.14 0.12 0.12 0.02 0.01 -0.04 0.06 -0.04 -0.12 0.07 0.05 -0.03 -0.03 -0.01 0.01 0.08 0.07 0.04 -0.02 0.01 0.07 -0.00 -0.08 -0.17 0.04 0.04 0.09 -0.10 0.03 -0.03 -0.02 -0.06 -0.05 -0.00 -0.02 0.04 0.06 -0.06 0.07 0.05 -0.17 -0.06 -0.01 -0.08 -0.14 -0.11 0.09 0.08 0.06 -0.03 0.01 -0.03 -0.01 0.01 0.04 0.01 -0.14 0.00 -0.07 -0.13 -0.08 -0.04 -0.08 0.03 0.03 0.17 0.02 0.05 0.20 -0.03 0.11 0.23 -0.11 0.11 0.13 -0.19 0.13 0.07 -0.15 0.16 0.18 0.11 -0.02 -0.10 0.10 0.07 -0.07 -0.07 -0.04 -0.00 0.12 0.10 0.05 -0.05 -0.01 0.11 -0.03 -0.09 -0.21 -0.20 0.25 -0.08 0.06 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Gaussian 16 23-Jul-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 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/octanol/CONF6/ #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_RSS CONF6 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 2193.5441533891 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 -0.0631425838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.613443 0.000000 6.013123 2.957252 0.000000 5.061397 2.865475 1.361168 0.000000 4.937468 4.832196 2.191493 2.253132 0.000000 7.179545 1.432684 2.506728 3.079626 4.553543 0.000000 8.672178 2.396281 3.871651 4.530111 5.991584 1.551483 0.000000 6.875913 2.533592 3.051932 3.711083 4.609817 1.580276 2.468035 0.000000 9.271821 3.638310 4.413062 5.351322 6.335885 2.427412 1.532172 2.464354 0.000000 8.344411 3.607503 4.318209 5.155343 5.938365 2.493077 2.388320 1.553175 1.532974 0.000000 9.616218 3.136788 4.469262 5.061432 6.657929 2.657328 1.547501 3.921467 2.639449 3.857989 0.000000 7.213290 2.423351 1.461079 2.457367 3.619483 1.541782 2.560015 2.569927 3.182658 3.485552 3.062540 0.000000 6.075436 2.828730 3.902100 4.100288 5.076707 2.633821 3.540362 1.541262 3.726988 2.550753 4.993915 3.778574 0.000000 10.420887 4.313110 4.734082 5.579800 6.810628 3.520710 2.597278 4.651908 3.027490 4.444184 1.536970 3.324420 5.976109 0.000000 10.722858 4.110310 5.939053 6.418087 8.129982 3.883097 2.525309 4.966273 3.401466 4.621170 1.536844 4.558780 5.820148 2.506557 0.000000 4.563538 3.156926 3.686570 3.482753 4.314729 3.338978 4.607676 2.584390 4.996208 3.918161 5.902159 4.100807 1.512010 6.854232 6.863997 0.000000 5.934193 4.220699 1.343093 2.205561 1.327762 3.617811 4.930787 3.725063 5.151837 4.898577 5.594794 2.538300 4.541143 5.632280 7.093662 4.177013 0.000000 4.028191 3.207286 4.232883 3.583828 4.808856 3.930259 5.170583 3.638897 5.878862 4.983894 6.272580 4.702405 2.542130 7.381828 7.125474 1.398290 4.897342 0.000000 4.025267 4.211618 3.724341 3.626362 3.661754 4.127903 5.496052 3.212277 5.660618 4.513460 6.783332 4.485936 2.525377 7.513713 7.896925 1.399922 3.742223 2.399517 0.000000 2.734623 4.267378 4.742864 3.823841 4.753551 5.042682 6.392033 4.826243 7.131467 6.250951 7.388302 5.526831 3.828406 8.425428 8.313253 2.435758 5.208342 1.394371 2.784710 0.000000 2.733741 5.072828 4.290629 3.865137 3.576418 5.198987 6.659625 4.508709 6.949357 5.877196 7.830077 5.341644 3.815821 8.541575 8.988831 2.436065 4.129107 2.786029 1.391983 2.424381 0.000000 4.306460 4.104034 2.102018 1.323379 1.358885 4.227600 5.723342 4.535047 6.369792 6.007069 6.321293 3.504538 4.781893 6.717586 7.711434 3.865217 2.104093 3.988878 3.547286 3.832476 3.367226 0.000000 1.770880 5.074910 4.750267 3.942072 4.159973 5.567797 7.028317 5.159318 7.577581 6.607219 8.079628 5.790972 4.304686 8.938413 9.154755 2.792762 4.846458 2.395882 2.394456 1.389229 1.390474 3.507390 0.000000 8.705342 2.405209 4.577093 5.011948 6.632076 2.085278 1.097923 2.730947 2.122465 2.588276 2.136429 3.422544 3.352173 3.461027 2.504964 4.513320 5.686655 4.927040 5.600605 6.229652 6.779058 6.220943 7.027854 0.000000 6.568797 3.209459 2.620865 3.472574 3.841443 2.188684 3.251296 1.092862 3.043739 2.169005 4.567024 2.514003 2.143926 5.022307 5.773784 2.711170 2.928694 3.922343 2.830855 4.898565 4.067007 4.044278 4.935766 3.725977 0.000000 10.258183 4.468324 5.491764 6.403993 7.426523 3.408890 2.197815 3.421261 1.092542 2.201095 2.962816 4.214469 4.501286 3.286582 3.243296 5.876571 6.231922 6.721791 6.604203 8.027029 7.926209 7.450997 8.539160 2.469356 4.056962 0.000000 9.497325 4.148635 4.200195 5.328179 6.034121 2.787007 2.177414 2.895548 1.094589 2.176994 2.906237 2.982822 4.353288 2.738240 3.897109 5.463264 4.758976 6.422740 5.911551 7.574885 7.140766 6.253786 7.869563 3.048386 3.109539 1.761843 0.000000 8.642653 4.563379 4.741923 5.701775 6.091374 3.368860 3.364448 2.207142 2.208175 1.092937 4.744286 4.069944 3.115789 5.078838 5.536748 4.364388 5.041611 5.590875 4.665367 6.777531 6.026961 6.380598 6.941481 3.662863 2.348674 2.715421 2.459562 0.000000 8.606747 3.882680 5.154801 5.814459 6.762976 3.086864 2.789933 2.177153 2.155455 1.095426 4.252764 4.339123 2.548291 5.065119 4.699321 4.052597 5.818233 4.996600 4.839345 6.340834 6.214591 6.700139 6.838574 2.538170 2.992536 2.416729 3.050530 1.760616 0.000000 9.116187 2.743017 4.157253 4.507689 6.311061 2.690768 2.144156 4.189639 3.495634 4.496598 1.096614 2.917176 5.120737 2.150120 2.135987 5.783935 5.389221 5.948412 6.686389 6.940903 7.588648 5.802234 7.682551 2.601842 4.792044 3.973631 3.728942 5.428208 4.898304 0.000000 7.910819 3.369026 2.055722 3.315888 3.905969 2.177473 2.795940 2.785305 2.903262 3.329514 3.292507 1.089034 4.214529 3.130581 4.784217 4.699876 2.628111 5.511863 4.906370 6.360175 5.837192 4.142845 6.484233 3.803667 2.512967 3.905706 2.356871 3.681208 4.332092 3.440568 0.000000 7.722743 2.643459 2.066882 2.720656 4.139443 2.170586 2.817104 3.518586 3.722209 4.323137 2.744167 1.089853 4.641176 2.918599 4.238074 4.914555 3.189118 5.287360 5.391987 6.038842 6.131483 3.852251 6.408065 3.671789 3.591357 4.632348 3.510625 4.993282 5.100812 2.316184 1.775741 0.000000 6.539185 2.622283 4.503751 4.554442 5.880771 2.788139 3.391423 2.161871 3.825699 2.866433 4.764025 4.178645 1.092456 5.956019 5.349766 2.146134 5.346551 2.629658 3.416336 4.019965 4.577447 5.397283 4.796153 2.881706 3.041378 4.442303 4.646742 3.650079 2.533091 4.863746 4.730866 4.866701 0.000000 6.495880 3.894114 4.730229 5.040064 5.697926 3.526163 4.225656 2.135265 4.053200 2.621365 5.750837 4.617577 1.096131 6.650239 6.488255 2.125059 5.163061 3.258441 2.758990 4.444091 4.086517 5.578016 4.754596 4.005693 2.533587 4.695535 4.675102 2.869096 2.437333 6.018845 4.864443 5.553277 1.756225 0.000000 5.779018 0.971481 2.493243 2.040771 4.117875 1.974310 3.239019 2.880167 4.372440 4.204567 3.904546 2.464469 3.026982 4.920856 4.984268 2.876003 3.721577 2.766618 3.776054 3.597577 4.428889 3.240732 4.332803 3.360511 3.285496 5.288581 4.742417 5.047299 4.567529 3.372919 3.504381 2.693004 3.027343 4.118105 0.000000 9.896270 4.269239 3.999814 4.972705 5.956490 3.336951 2.865406 4.415569 3.167470 4.408971 2.210078 2.698242 5.834898 1.091584 3.485837 6.565124 4.755193 7.169407 7.046820 8.114682 8.004818 5.998426 8.477926 3.895028 4.557050 3.690507 2.592756 4.919968 5.213760 2.559132 2.326677 2.328080 6.000537 6.517173 4.701891 0.000000 11.109321 5.011160 5.428003 6.391505 7.456595 4.051760 2.914830 4.896977 2.824847 4.339766 2.182711 4.005807 6.259780 1.094704 2.737971 7.299970 6.206571 7.958950 7.930624 9.080292 9.054153 7.486886 9.560704 3.710813 5.267232 2.782709 2.461842 4.836485 4.920236 3.067949 3.594073 3.819282 6.257061 6.782071 5.690547 1.764142 0.000000 11.098825 4.993961 5.431306 6.161398 7.463041 4.410602 3.529744 5.663964 4.095882 5.519166 2.170171 4.103502 6.936038 1.094682 2.749606 7.740294 6.348032 8.148715 8.424307 9.132503 9.381053 7.302657 9.688538 4.275275 6.033441 4.256961 3.818340 6.172419 6.093159 2.452483 3.997408 3.457802 6.851509 7.664316 5.554382 1.761212 1.764323 0.000000 11.309966 4.760811 6.475782 7.095121 8.646876 4.304296 2.779955 5.108622 3.157854 4.427418 2.183000 5.054157 5.998970 2.807667 1.095931 7.206428 7.532691 7.617200 8.203173 8.879563 9.390826 8.350839 9.673879 2.724068 5.917271 2.661658 3.685836 5.233632 4.423135 3.059585 5.090976 4.902170 5.557328 6.505023 5.677505 3.808155 2.592498 3.185086 0.000000 10.411474 3.870945 6.167107 6.452123 8.325927 3.973715 2.776983 5.008635 3.837786 4.784233 2.186447 4.899705 5.585004 3.470674 1.094321 6.590332 7.396505 6.689349 7.751157 7.884830 8.811490 7.763764 8.850465 2.332339 5.934014 3.716707 4.537289 5.791012 4.662635 2.462176 5.307281 4.627963 4.937554 6.276580 4.772794 4.352168 3.776128 3.727665 1.770512 0.000000 11.465893 4.890816 6.561867 7.003575 8.740632 4.745574 3.489326 5.948238 4.353113 5.653573 2.184575 5.195797 6.838671 2.707460 1.094824 7.803504 7.718503 7.989430 8.817836 9.110185 9.851052 8.298373 9.963585 3.565121 6.693953 4.169725 4.686544 6.534968 5.782560 2.505890 5.409214 4.678595 6.372785 7.547814 5.689087 3.740861 2.998317 2.495446 1.768177 1.769614 0.000000 6.794849 4.866500 2.130066 3.233261 2.156213 3.983782 5.093911 3.915719 5.016957 4.812473 5.766129 2.867939 4.927353 5.575757 7.267215 4.790522 1.078948 5.698588 4.271238 6.107990 4.788829 3.161557 5.686278 5.945569 2.991511 6.049260 4.443307 4.756639 5.821899 5.737086 2.518447 3.579006 5.797925 5.392675 4.528080 4.629959 5.996530 6.335333 7.578537 7.692038 7.893206 0.000000 4.875550 2.912729 4.682434 4.025151 5.596998 3.895197 4.912621 3.839204 5.788156 5.035144 5.919366 4.881861 2.749713 7.180097 6.583367 2.151446 5.557444 1.084272 3.386134 2.141078 3.870255 4.674743 3.375305 4.482810 4.380479 6.528528 6.461200 5.795856 4.893839 5.564059 5.760254 5.329991 2.387486 3.538546 2.681671 7.121002 7.769680 7.888741 7.110657 6.016001 7.426359 6.356762 0.000000 4.871231 4.673763 3.839875 4.098789 3.742267 4.249998 5.512508 3.088669 5.389143 4.170084 6.857551 4.509409 2.723477 7.426080 8.007705 2.154756 3.618989 3.387349 1.085089 3.869741 2.137584 3.993871 3.373816 5.728000 2.457468 6.313637 5.525151 4.079580 4.604169 6.906343 4.686621 5.520519 3.769582 2.673139 4.363283 6.904755 7.722802 8.395900 8.197214 7.978637 8.950936 3.876042 4.289821 0.000000 2.873896 4.752428 5.479062 4.400467 5.507280 5.734253 7.014108 5.703928 7.897838 7.110038 7.881197 6.227122 4.698896 8.990212 8.714141 3.416734 6.032910 2.157955 3.867826 1.083122 3.404840 4.435096 2.152557 6.775516 5.865293 8.759946 8.384298 7.716150 7.137783 7.328835 7.141360 6.596753 4.702589 5.355298 4.076291 8.736262 9.708089 9.613466 9.356683 8.196938 9.446256 6.991932 2.471489 4.952845 0.000000 2.871402 5.992161 4.770225 4.461272 3.595096 5.975343 7.441392 5.222564 7.604007 6.520430 8.602756 5.931791 4.680937 9.180823 9.830324 3.417142 4.302246 3.868822 2.156116 3.404209 1.082809 3.702442 2.153197 7.652931 4.602074 8.595256 7.678422 6.519529 6.938485 8.388529 6.298276 6.744346 5.532935 4.825022 5.331687 8.552867 9.663359 10.026934 10.202397 9.726166 10.682033 4.835622 4.953031 2.467152 4.297170 0.000000 3.572953 4.717729 3.141659 2.103304 2.154451 5.079341 6.582886 5.375837 7.318675 6.894790 7.156409 4.488239 5.384177 7.644359 8.483383 4.252811 3.146633 4.078806 3.915171 3.559947 3.371749 1.078690 3.159069 6.977326 4.952332 8.388122 7.271986 7.297230 7.501447 6.547092 5.194747 4.744734 5.924752 6.173960 3.775451 6.968633 8.457028 8.176434 9.178456 8.441555 9.047234 4.175673 4.777916 4.531411 3.975138 3.669409 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4813,-.0409,-.7085;-1.0841,-.4848,-1.3691;-.1572,1.8305,.2201;.7191,1.6706,-.809;1.7221,2.7176,.9156;-1.6725,-.139,-.1095;-3.1571,-.5856,-.1713;-1.0855,-.9326,1.1246;-3.5397,-.7911,1.298;-2.3184,-1.5316,1.8549;-4.1246,.2248,-1.0669;-1.5431,1.3821,.1062;-.0653,-2.0318,.7688;-4.8351,1.3881,-.3569;-5.1761,-.7115,-1.6829;1.3147,-1.5453,.3879;.4608,2.4545,1.2363;1.8316,-1.735,-.8974;2.1198,-.8985,1.333;3.1056,-1.2855,-1.2425;3.395,-.442,1.0119;1.8313,2.215,-.3422;3.8702,-.6382,-.28;-3.0852,-1.5866,-.6165;-.5905,-.222,1.7912;-4.4681,-1.3547,1.4161;-3.6752,.1701,1.8039;-2.2237,-1.4575,2.9412;-2.4035,-2.596,1.6103;-3.5322,.6361,-1.893;-2.0422,1.6814,1.0267;-1.9894,1.9159,-.7327;-.474,-2.6551,-.0298;.0322,-2.6739,1.6517;-.2474,-.0013,-1.4688;-4.1476,2.087,.1232;-5.5206,1.0175,.412;-5.4297,1.9587,-1.0775;-5.7671,-1.2036,-.9021;-4.7066,-1.4912,-2.2904;-5.8696,-.1578,-2.3242;-.0361,2.694,2.1636;1.229,-2.2328,-1.6489;1.7475,-.7428,2.3402;3.49,-1.432,-2.2445;4.0023,.0664,1.7503;2.7404,2.2411,-.9223; 0.5061838 0.1420871 0.1312329 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40553700278 -1400.40553700 1 1.395095471069e+03 -7.665929614765e+03 2.676953558469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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. PT1212S 2021-07-23T14:22:38.000 -101.55405 -19.11754 -14.40761 -14.34735 -14.31410 -10.24366 -10.23441 -10.23219 -10.22550 -10.21673 -10.18392 -10.18293 -10.18276 -10.17712 -10.17682 -10.17151 -10.16759 -10.16671 -10.16532 -10.15866 -10.15730 -10.14942 -10.14862 -9.46869 -7.23303 -7.22365 -7.22333 -1.09068 -1.02388 -0.91307 -0.89155 -0.85646 -0.84492 -0.83614 -0.79228 -0.76410 -0.75675 -0.74648 -0.71300 -0.68620 -0.67578 -0.64918 -0.63689 -0.61990 -0.60731 -0.59454 -0.58499 -0.56879 -0.54833 -0.53217 -0.51169 -0.49979 -0.48912 -0.48398 -0.46898 -0.46058 -0.45905 -0.45138 -0.44278 -0.43637 -0.43175 -0.42535 -0.42468 -0.41697 -0.40386 -0.40033 -0.38798 -0.38388 -0.37893 -0.37062 -0.36888 -0.36369 -0.35897 -0.34817 -0.34408 -0.33338 -0.33145 -0.32377 -0.32256 -0.31772 -0.31386 -0.31051 -0.30581 -0.29737 -0.29417 -0.27888 -0.26817 -0.26265 -0.24086 -0.02345 -0.01940 -0.01145 0.00353 0.00934 0.01140 0.01635 0.01823 0.02498 0.02964 0.03140 0.03523 0.04018 0.04312 0.04827 0.05171 0.05323 0.05601 0.05868 0.06368 0.06934 0.07217 0.07425 0.07510 0.08193 0.08340 0.08776 0.09507 0.09649 0.09832 0.10373 0.10436 0.10623 0.10916 0.11628 0.11844 0.12096 0.12397 0.13049 0.13074 0.13375 0.13456 0.13763 0.14186 0.14286 0.14526 0.15114 0.15349 0.15721 0.15977 0.16042 0.16624 0.16729 0.17208 0.17397 0.17749 0.17928 0.18281 0.18464 0.18530 0.18785 0.18998 0.19181 0.19627 0.20058 0.20116 0.20428 0.20624 0.20671 0.20890 0.21155 0.21417 0.21530 0.22139 0.22306 0.22499 0.22762 0.22914 0.22982 0.23259 0.23355 0.23822 0.24142 0.24391 0.24623 0.24976 0.25354 0.25571 0.25858 0.25867 0.26434 0.26709 0.26856 0.27070 0.27282 0.27386 0.27745 0.28527 0.28591 0.28886 0.29294 0.29389 0.29550 0.29955 0.30101 0.30330 0.30690 0.30858 0.31028 0.31353 0.31874 0.32394 0.32742 0.33073 0.33289 0.33793 0.34104 0.34278 0.34766 0.35133 0.35658 0.36161 0.36504 0.36873 0.37822 0.38112 0.38463 0.38906 0.39334 0.39565 0.40439 0.40681 0.41716 0.42306 0.42611 0.43384 0.43987 0.44639 0.44712 0.45069 0.45665 0.46002 0.46647 0.47143 0.47317 0.48035 0.49953 0.50817 0.50945 0.51394 0.52074 0.53136 0.54243 0.54484 0.54689 0.55155 0.56115 0.56770 0.57510 0.57995 0.58595 0.59420 0.59579 0.59779 0.60374 0.61156 0.61812 0.62035 0.62847 0.63624 0.63940 0.64160 0.64960 0.65247 0.65892 0.66206 0.66748 0.67438 0.68060 0.68329 0.68824 0.69418 0.70230 0.70601 0.70958 0.70975 0.71674 0.71733 0.72125 0.72515 0.73345 0.73626 0.73760 0.74135 0.74642 0.74858 0.75180 0.75415 0.76033 0.76487 0.76767 0.77219 0.77531 0.78019 0.78159 0.78768 0.79171 0.79877 0.79949 0.80555 0.80867 0.81663 0.83061 0.83985 0.84158 0.84548 0.85054 0.85530 0.85918 0.86372 0.86866 0.87435 0.88100 0.88494 0.89105 0.90047 0.91039 0.91676 0.92673 0.93490 0.94477 0.94675 0.95671 0.96123 0.96492 0.97509 0.98177 0.99364 1.00394 1.01022 1.01347 1.02557 1.03283 1.04832 1.05736 1.06656 1.08320 1.08873 1.10202 1.10971 1.12570 1.12906 1.13851 1.14772 1.15560 1.16873 1.17883 1.18589 1.19176 1.19669 1.20470 1.20751 1.21464 1.22994 1.24801 1.25484 1.26029 1.28339 1.29373 1.29945 1.31239 1.32214 1.32810 1.34671 1.35724 1.36809 1.38100 1.38391 1.40425 1.41252 1.42711 1.43455 1.44665 1.45809 1.46072 1.46647 1.48030 1.48657 1.49449 1.50640 1.51538 1.52268 1.53750 1.54132 1.54613 1.55737 1.56083 1.56328 1.56916 1.57919 1.58634 1.59402 1.59634 1.60212 1.60667 1.60973 1.61882 1.62609 1.62860 1.63116 1.64397 1.64606 1.65291 1.65877 1.67002 1.67970 1.68755 1.69266 1.70432 1.70955 1.71278 1.71477 1.72454 1.72892 1.73340 1.74840 1.75469 1.75698 1.76939 1.77322 1.78332 1.78762 1.79377 1.80440 1.80971 1.82240 1.82894 1.83558 1.83965 1.84777 1.85067 1.86358 1.87065 1.88662 1.88820 1.89345 1.89680 1.90748 1.91077 1.92866 1.93650 1.93995 1.95369 1.96812 1.97168 1.98099 1.99114 1.99359 1.99525 2.00784 2.01404 2.01911 2.03762 2.04141 2.04962 2.06807 2.08389 2.08723 2.08833 2.09471 2.11390 2.11999 2.13281 2.14945 2.16010 2.17648 2.18876 2.19729 2.19907 2.20877 2.21589 2.23783 2.24595 2.26216 2.26519 2.27294 2.28128 2.29367 2.30621 2.31325 2.32477 2.33526 2.34463 2.35684 2.36531 2.37502 2.38024 2.40786 2.41910 2.42244 2.42606 2.43469 2.43640 2.44959 2.45765 2.46769 2.47859 2.48449 2.49046 2.50112 2.51771 2.52893 2.53149 2.54833 2.56235 2.56436 2.56811 2.58067 2.58654 2.60716 2.61087 2.62029 2.62843 2.63193 2.64268 2.64891 2.65216 2.65525 2.66453 2.68721 2.68982 2.70909 2.71465 2.72793 2.73516 2.74601 2.74828 2.76234 2.76659 2.77360 2.77440 2.78520 2.79042 2.80228 2.80476 2.82038 2.82864 2.83183 2.84515 2.85947 2.86857 2.87525 2.89165 2.89835 2.90354 2.91424 2.91924 2.92928 2.93619 2.94932 2.96376 2.96743 2.97286 2.98911 2.99009 2.99556 3.01095 3.02032 3.05070 3.05677 3.07522 3.09159 3.11136 3.11399 3.13288 3.15024 3.15516 3.16240 3.18078 3.18596 3.19453 3.20683 3.21526 3.25082 3.26069 3.27037 3.32010 3.35874 3.37237 3.38890 3.43763 3.44599 3.51719 3.52139 3.53855 3.57293 3.58595 3.60471 3.62351 3.68879 3.70748 3.71331 3.72699 3.79673 3.80528 3.82557 3.82947 3.83813 3.84558 3.85127 3.87063 3.88682 3.91483 3.94758 3.96249 3.97613 3.99800 4.04341 4.07452 4.11828 4.16293 4.16574 4.16982 4.19270 4.21917 4.27969 4.29987 4.35796 4.39996 4.42427 4.43936 4.49493 4.68620 4.82296 4.84403 5.10164 5.25885 5.44477 5.48258 5.73250 9.79089 23.61581 23.77539 23.85386 23.87076 23.89810 23.92471 23.94684 23.95627 23.96257 23.96825 23.97662 23.99020 23.99962 24.00990 24.01778 24.08225 24.10450 24.18221 25.91370 26.15376 26.69817 35.50533 35.54687 35.68775 50.00436 215.78522 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.294295 -0.287408 0.047672 -0.078267 -0.150625 0.102551 0.491238 0.246241 -0.399684 -0.527669 0.186755 -0.791069 -0.823843 -0.613215 -0.611060 0.867723 -0.094386 -0.068542 -0.960174 -0.918899 -0.971608 -0.139389 1.102604 0.160773 0.144506 0.164605 0.165900 0.159447 0.161176 0.157454 0.198436 0.222134 0.171061 0.174133 0.283338 0.147604 0.151115 0.149068 0.147235 0.150184 0.144609 0.184113 0.156796 0.162178 0.174604 0.175172 0.191118 -0.00000 -6.2444 -0.4703 3.3253 7.0902 -161.2372 -151.4368 -142.9444 -7.4264 -6.8120 0.1325 -9.3644 0.4360 8.9284 -7.4264 -6.8120 0.1325 -102.3981 -16.1152 10.7127 -34.6190 5.9469 1.2451 11.6255 1.6413 -9.3398 -5.4420 -9216.8900 -2048.3725 -1136.6031 58.4529 -0.2813 -51.7160 -12.7397 -36.4235 29.0795 -1839.6019 -1622.1499 -506.8501 -42.0453 -65.3365 -39.1501 (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)|(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)|(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)|(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)|(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) GINC-BELVIS24 PAULAPLA 2021-07-23T00:00:00.000 0 Wavefunction ipconazole_RSS CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.405537 RMSD=2.777e-09 Dipole=-2.475237,-0.5772465,1.149459 Quadrupole=-6.9472238,1.0708697,5.876354,-3.3726396,-6.759834,-1.8504958 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3503238986 0.1040381707 -0.6374115292 0 -1.2103856008 0.0021640854 -1.4646623906 0 -0.279269802 1.637244344 0.8167567215 0 0.6085128849 1.8188873084 -0.1989325692 0 1.6004000323 2.2127207404 1.7854205991 0 -1.8112832675 -0.0857554876 -0.1670585896 0 -3.2996098872 -0.4642754085 -0.3877509391 0 -1.2487693149 -1.2554332686 0.7344431761 0 -3.7033033893 -1.1447589246 0.9243175473 0 -2.4973769785 -2.0466927165 1.211140093 0 -4.246710302 0.6132764272 -0.9679592967 0 -1.6683315538 1.273091395 0.5472176034 0 -0.2359653941 -2.1864072742 0.0394573428 0 -4.9538412817 1.4814895596 0.0848698354 0 -5.3002446317 -0.0471116488 -1.8711999242 0 1.1540129203 -1.6204480301 -0.1444609807 0 0.3323022268 1.875633184 1.9885283492 0 1.6853259265 -1.3758867617 -1.4145444991 0 1.9537837676 -1.3394685444 0.9696293962 0 2.9684474883 -0.8551702334 -1.5780209475 0 3.2378459638 -0.8202308715 0.8310919971 0 1.7204036705 2.1592024539 0.4329027133 0 3.7275147956 -0.5789964103 -0.4477548004 0 -3.2327949027 -1.2591422594 -1.1421761414 0 -0.7548509199 -0.8166216518 1.6049806019 0 -4.6391630932 -1.7019652663 0.8386712423 0 -3.8350557439 -0.4068998621 1.7220206109 0 -2.4159295665 -2.3423367472 2.2601741538 0 -2.5907751022 -2.9661687147 0.6230942091 0 -3.6393742514 1.2690196915 -1.603338558 0 -2.1760189188 1.2537294685 1.5104799243 0 -2.0979531701 2.0635323884 -0.0679306979 0 -0.6410346154 -2.5001175719 -0.9254076939 0 -0.1567572955 -3.0886918008 0.6568001622 0 -0.3672926054 0.4789174121 -1.3893243603 0 -4.2651052699 1.9690237522 0.7773357921 0 -5.6530674367 0.8845391985 0.6790995586 0 -5.5328636376 2.2690861917 -0.407830971 0 -5.9064695229 -0.7638986637 -1.3057146764 0 -4.8313260812 -0.5848368341 -2.7009623 0 -5.9793945817 0.6993723888 -2.2956490431 0 -0.1738986466 1.7976199919 2.9381612744 0 1.0871498678 -1.5842114225 -2.294562501 0 1.5702081292 -1.5249890581 1.9675623744 0 3.3641583365 -0.6628805372 -2.5677634911 0 3.8409741794 -0.5975542709 1.7023710337 0 2.6370980999 2.3651018909 -0.0970497391 Gaussian 16 23-Jul-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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3503,.104,-.6374;-1.2104,.0022,-1.4647;-.2793,1.6372,.8168;.6085,1.8189,-.1989;1.6004,2.2127,1.7854;-1.8113,-.0858,-.1671;-3.2996,-.4643,-.3878;-1.2488,-1.2554,.7344;-3.7033,-1.1448,.9243;-2.4974,-2.0467,1.2111;-4.2467,.6133,-.968;-1.6683,1.2731,.5472;-.236,-2.1864,.0395;-4.9538,1.4815,.0849;-5.3002,-.0471,-1.8712;1.154,-1.6204,-.1445;.3323,1.8756,1.9885;1.6853,-1.3759,-1.4145;1.9538,-1.3395,.9696;2.9684,-.8552,-1.578;3.2378,-.8202,.8311;1.7204,2.1592,.4329;3.7275,-.579,-.4478;-3.2328,-1.2591,-1.1422;-.7549,-.8166,1.605;-4.6392,-1.702,.8387;-3.8351,-.4069,1.722;-2.4159,-2.3423,2.2602;-2.5908,-2.9662,.6231;-3.6394,1.269,-1.6033;-2.176,1.2537,1.5105;-2.098,2.0635,-.0679;-.641,-2.5001,-.9254;-.1568,-3.0887,.6568;-.3673,.4789,-1.3893;-4.2651,1.969,.7773;-5.6531,.8845,.6791;-5.5329,2.2691,-.4078;-5.9065,-.7639,-1.3057;-4.8313,-.5848,-2.701;-5.9794,.6994,-2.2956;-.1739,1.7976,2.9382;1.0872,-1.5842,-2.2946;1.5702,-1.525,1.9676;3.3642,-.6629,-2.5678;3.841,-.5976,1.7024;2.6371,2.3651,-.097; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/octanol/CONF6/ #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_RSS CONF6 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 2193.5441533891 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 -0.0631425838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.613443 0.000000 6.013123 2.957252 0.000000 5.061397 2.865475 1.361168 0.000000 4.937468 4.832196 2.191493 2.253132 0.000000 7.179545 1.432684 2.506728 3.079626 4.553543 0.000000 8.672178 2.396281 3.871651 4.530111 5.991584 1.551483 0.000000 6.875913 2.533592 3.051932 3.711083 4.609817 1.580276 2.468035 0.000000 9.271821 3.638310 4.413062 5.351322 6.335885 2.427412 1.532172 2.464354 0.000000 8.344411 3.607503 4.318209 5.155343 5.938365 2.493077 2.388320 1.553175 1.532974 0.000000 9.616218 3.136788 4.469262 5.061432 6.657929 2.657328 1.547501 3.921467 2.639449 3.857989 0.000000 7.213290 2.423351 1.461079 2.457367 3.619483 1.541782 2.560015 2.569927 3.182658 3.485552 3.062540 0.000000 6.075436 2.828730 3.902100 4.100288 5.076707 2.633821 3.540362 1.541262 3.726988 2.550753 4.993915 3.778574 0.000000 10.420887 4.313110 4.734082 5.579800 6.810628 3.520710 2.597278 4.651908 3.027490 4.444184 1.536970 3.324420 5.976109 0.000000 10.722858 4.110310 5.939053 6.418087 8.129982 3.883097 2.525309 4.966273 3.401466 4.621170 1.536844 4.558780 5.820148 2.506557 0.000000 4.563538 3.156926 3.686570 3.482753 4.314729 3.338978 4.607676 2.584390 4.996208 3.918161 5.902159 4.100807 1.512010 6.854232 6.863997 0.000000 5.934193 4.220699 1.343093 2.205561 1.327762 3.617811 4.930787 3.725063 5.151837 4.898577 5.594794 2.538300 4.541143 5.632280 7.093662 4.177013 0.000000 4.028191 3.207286 4.232883 3.583828 4.808856 3.930259 5.170583 3.638897 5.878862 4.983894 6.272580 4.702405 2.542130 7.381828 7.125474 1.398290 4.897342 0.000000 4.025267 4.211618 3.724341 3.626362 3.661754 4.127903 5.496052 3.212277 5.660618 4.513460 6.783332 4.485936 2.525377 7.513713 7.896925 1.399922 3.742223 2.399517 0.000000 2.734623 4.267378 4.742864 3.823841 4.753551 5.042682 6.392033 4.826243 7.131467 6.250951 7.388302 5.526831 3.828406 8.425428 8.313253 2.435758 5.208342 1.394371 2.784710 0.000000 2.733741 5.072828 4.290629 3.865137 3.576418 5.198987 6.659625 4.508709 6.949357 5.877196 7.830077 5.341644 3.815821 8.541575 8.988831 2.436065 4.129107 2.786029 1.391983 2.424381 0.000000 4.306460 4.104034 2.102018 1.323379 1.358885 4.227600 5.723342 4.535047 6.369792 6.007069 6.321293 3.504538 4.781893 6.717586 7.711434 3.865217 2.104093 3.988878 3.547286 3.832476 3.367226 0.000000 1.770880 5.074910 4.750267 3.942072 4.159973 5.567797 7.028317 5.159318 7.577581 6.607219 8.079628 5.790972 4.304686 8.938413 9.154755 2.792762 4.846458 2.395882 2.394456 1.389229 1.390474 3.507390 0.000000 8.705342 2.405209 4.577093 5.011948 6.632076 2.085278 1.097923 2.730947 2.122465 2.588276 2.136429 3.422544 3.352173 3.461027 2.504964 4.513320 5.686655 4.927040 5.600605 6.229652 6.779058 6.220943 7.027854 0.000000 6.568797 3.209459 2.620865 3.472574 3.841443 2.188684 3.251296 1.092862 3.043739 2.169005 4.567024 2.514003 2.143926 5.022307 5.773784 2.711170 2.928694 3.922343 2.830855 4.898565 4.067007 4.044278 4.935766 3.725977 0.000000 10.258183 4.468324 5.491764 6.403993 7.426523 3.408890 2.197815 3.421261 1.092542 2.201095 2.962816 4.214469 4.501286 3.286582 3.243296 5.876571 6.231922 6.721791 6.604203 8.027029 7.926209 7.450997 8.539160 2.469356 4.056962 0.000000 9.497325 4.148635 4.200195 5.328179 6.034121 2.787007 2.177414 2.895548 1.094589 2.176994 2.906237 2.982822 4.353288 2.738240 3.897109 5.463264 4.758976 6.422740 5.911551 7.574885 7.140766 6.253786 7.869563 3.048386 3.109539 1.761843 0.000000 8.642653 4.563379 4.741923 5.701775 6.091374 3.368860 3.364448 2.207142 2.208175 1.092937 4.744286 4.069944 3.115789 5.078838 5.536748 4.364388 5.041611 5.590875 4.665367 6.777531 6.026961 6.380598 6.941481 3.662863 2.348674 2.715421 2.459562 0.000000 8.606747 3.882680 5.154801 5.814459 6.762976 3.086864 2.789933 2.177153 2.155455 1.095426 4.252764 4.339123 2.548291 5.065119 4.699321 4.052597 5.818233 4.996600 4.839345 6.340834 6.214591 6.700139 6.838574 2.538170 2.992536 2.416729 3.050530 1.760616 0.000000 9.116187 2.743017 4.157253 4.507689 6.311061 2.690768 2.144156 4.189639 3.495634 4.496598 1.096614 2.917176 5.120737 2.150120 2.135987 5.783935 5.389221 5.948412 6.686389 6.940903 7.588648 5.802234 7.682551 2.601842 4.792044 3.973631 3.728942 5.428208 4.898304 0.000000 7.910819 3.369026 2.055722 3.315888 3.905969 2.177473 2.795940 2.785305 2.903262 3.329514 3.292507 1.089034 4.214529 3.130581 4.784217 4.699876 2.628111 5.511863 4.906370 6.360175 5.837192 4.142845 6.484233 3.803667 2.512967 3.905706 2.356871 3.681208 4.332092 3.440568 0.000000 7.722743 2.643459 2.066882 2.720656 4.139443 2.170586 2.817104 3.518586 3.722209 4.323137 2.744167 1.089853 4.641176 2.918599 4.238074 4.914555 3.189118 5.287360 5.391987 6.038842 6.131483 3.852251 6.408065 3.671789 3.591357 4.632348 3.510625 4.993282 5.100812 2.316184 1.775741 0.000000 6.539185 2.622283 4.503751 4.554442 5.880771 2.788139 3.391423 2.161871 3.825699 2.866433 4.764025 4.178645 1.092456 5.956019 5.349766 2.146134 5.346551 2.629658 3.416336 4.019965 4.577447 5.397283 4.796153 2.881706 3.041378 4.442303 4.646742 3.650079 2.533091 4.863746 4.730866 4.866701 0.000000 6.495880 3.894114 4.730229 5.040064 5.697926 3.526163 4.225656 2.135265 4.053200 2.621365 5.750837 4.617577 1.096131 6.650239 6.488255 2.125059 5.163061 3.258441 2.758990 4.444091 4.086517 5.578016 4.754596 4.005693 2.533587 4.695535 4.675102 2.869096 2.437333 6.018845 4.864443 5.553277 1.756225 0.000000 5.779018 0.971481 2.493243 2.040771 4.117875 1.974310 3.239019 2.880167 4.372440 4.204567 3.904546 2.464469 3.026982 4.920856 4.984268 2.876003 3.721577 2.766618 3.776054 3.597577 4.428889 3.240732 4.332803 3.360511 3.285496 5.288581 4.742417 5.047299 4.567529 3.372919 3.504381 2.693004 3.027343 4.118105 0.000000 9.896270 4.269239 3.999814 4.972705 5.956490 3.336951 2.865406 4.415569 3.167470 4.408971 2.210078 2.698242 5.834898 1.091584 3.485837 6.565124 4.755193 7.169407 7.046820 8.114682 8.004818 5.998426 8.477926 3.895028 4.557050 3.690507 2.592756 4.919968 5.213760 2.559132 2.326677 2.328080 6.000537 6.517173 4.701891 0.000000 11.109321 5.011160 5.428003 6.391505 7.456595 4.051760 2.914830 4.896977 2.824847 4.339766 2.182711 4.005807 6.259780 1.094704 2.737971 7.299970 6.206571 7.958950 7.930624 9.080292 9.054153 7.486886 9.560704 3.710813 5.267232 2.782709 2.461842 4.836485 4.920236 3.067949 3.594073 3.819282 6.257061 6.782071 5.690547 1.764142 0.000000 11.098825 4.993961 5.431306 6.161398 7.463041 4.410602 3.529744 5.663964 4.095882 5.519166 2.170171 4.103502 6.936038 1.094682 2.749606 7.740294 6.348032 8.148715 8.424307 9.132503 9.381053 7.302657 9.688538 4.275275 6.033441 4.256961 3.818340 6.172419 6.093159 2.452483 3.997408 3.457802 6.851509 7.664316 5.554382 1.761212 1.764323 0.000000 11.309966 4.760811 6.475782 7.095121 8.646876 4.304296 2.779955 5.108622 3.157854 4.427418 2.183000 5.054157 5.998970 2.807667 1.095931 7.206428 7.532691 7.617200 8.203173 8.879563 9.390826 8.350839 9.673879 2.724068 5.917271 2.661658 3.685836 5.233632 4.423135 3.059585 5.090976 4.902170 5.557328 6.505023 5.677505 3.808155 2.592498 3.185086 0.000000 10.411474 3.870945 6.167107 6.452123 8.325927 3.973715 2.776983 5.008635 3.837786 4.784233 2.186447 4.899705 5.585004 3.470674 1.094321 6.590332 7.396505 6.689349 7.751157 7.884830 8.811490 7.763764 8.850465 2.332339 5.934014 3.716707 4.537289 5.791012 4.662635 2.462176 5.307281 4.627963 4.937554 6.276580 4.772794 4.352168 3.776128 3.727665 1.770512 0.000000 11.465893 4.890816 6.561867 7.003575 8.740632 4.745574 3.489326 5.948238 4.353113 5.653573 2.184575 5.195797 6.838671 2.707460 1.094824 7.803504 7.718503 7.989430 8.817836 9.110185 9.851052 8.298373 9.963585 3.565121 6.693953 4.169725 4.686544 6.534968 5.782560 2.505890 5.409214 4.678595 6.372785 7.547814 5.689087 3.740861 2.998317 2.495446 1.768177 1.769614 0.000000 6.794849 4.866500 2.130066 3.233261 2.156213 3.983782 5.093911 3.915719 5.016957 4.812473 5.766129 2.867939 4.927353 5.575757 7.267215 4.790522 1.078948 5.698588 4.271238 6.107990 4.788829 3.161557 5.686278 5.945569 2.991511 6.049260 4.443307 4.756639 5.821899 5.737086 2.518447 3.579006 5.797925 5.392675 4.528080 4.629959 5.996530 6.335333 7.578537 7.692038 7.893206 0.000000 4.875550 2.912729 4.682434 4.025151 5.596998 3.895197 4.912621 3.839204 5.788156 5.035144 5.919366 4.881861 2.749713 7.180097 6.583367 2.151446 5.557444 1.084272 3.386134 2.141078 3.870255 4.674743 3.375305 4.482810 4.380479 6.528528 6.461200 5.795856 4.893839 5.564059 5.760254 5.329991 2.387486 3.538546 2.681671 7.121002 7.769680 7.888741 7.110657 6.016001 7.426359 6.356762 0.000000 4.871231 4.673763 3.839875 4.098789 3.742267 4.249998 5.512508 3.088669 5.389143 4.170084 6.857551 4.509409 2.723477 7.426080 8.007705 2.154756 3.618989 3.387349 1.085089 3.869741 2.137584 3.993871 3.373816 5.728000 2.457468 6.313637 5.525151 4.079580 4.604169 6.906343 4.686621 5.520519 3.769582 2.673139 4.363283 6.904755 7.722802 8.395900 8.197214 7.978637 8.950936 3.876042 4.289821 0.000000 2.873896 4.752428 5.479062 4.400467 5.507280 5.734253 7.014108 5.703928 7.897838 7.110038 7.881197 6.227122 4.698896 8.990212 8.714141 3.416734 6.032910 2.157955 3.867826 1.083122 3.404840 4.435096 2.152557 6.775516 5.865293 8.759946 8.384298 7.716150 7.137783 7.328835 7.141360 6.596753 4.702589 5.355298 4.076291 8.736262 9.708089 9.613466 9.356683 8.196938 9.446256 6.991932 2.471489 4.952845 0.000000 2.871402 5.992161 4.770225 4.461272 3.595096 5.975343 7.441392 5.222564 7.604007 6.520430 8.602756 5.931791 4.680937 9.180823 9.830324 3.417142 4.302246 3.868822 2.156116 3.404209 1.082809 3.702442 2.153197 7.652931 4.602074 8.595256 7.678422 6.519529 6.938485 8.388529 6.298276 6.744346 5.532935 4.825022 5.331687 8.552867 9.663359 10.026934 10.202397 9.726166 10.682033 4.835622 4.953031 2.467152 4.297170 0.000000 3.572953 4.717729 3.141659 2.103304 2.154451 5.079341 6.582886 5.375837 7.318675 6.894790 7.156409 4.488239 5.384177 7.644359 8.483383 4.252811 3.146633 4.078806 3.915171 3.559947 3.371749 1.078690 3.159069 6.977326 4.952332 8.388122 7.271986 7.297230 7.501447 6.547092 5.194747 4.744734 5.924752 6.173960 3.775451 6.968633 8.457028 8.176434 9.178456 8.441555 9.047234 4.175673 4.777916 4.531411 3.975138 3.669409 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4813,-.0409,-.7085;-1.0841,-.4848,-1.3691;-.1572,1.8305,.2201;.7191,1.6706,-.809;1.7221,2.7176,.9156;-1.6725,-.139,-.1095;-3.1571,-.5856,-.1713;-1.0855,-.9326,1.1246;-3.5397,-.7911,1.298;-2.3184,-1.5316,1.8549;-4.1246,.2248,-1.0669;-1.5431,1.3821,.1062;-.0653,-2.0318,.7688;-4.8351,1.3881,-.3569;-5.1761,-.7115,-1.6829;1.3147,-1.5453,.3879;.4608,2.4545,1.2363;1.8316,-1.735,-.8974;2.1198,-.8985,1.333;3.1056,-1.2855,-1.2425;3.395,-.442,1.0119;1.8313,2.215,-.3422;3.8702,-.6382,-.28;-3.0852,-1.5866,-.6165;-.5905,-.222,1.7912;-4.4681,-1.3547,1.4161;-3.6752,.1701,1.8039;-2.2237,-1.4575,2.9412;-2.4035,-2.596,1.6103;-3.5322,.6361,-1.893;-2.0422,1.6814,1.0267;-1.9894,1.9159,-.7327;-.474,-2.6551,-.0298;.0322,-2.6739,1.6517;-.2474,-.0013,-1.4688;-4.1476,2.087,.1232;-5.5206,1.0175,.412;-5.4297,1.9587,-1.0775;-5.7671,-1.2036,-.9021;-4.7066,-1.4912,-2.2904;-5.8696,-.1578,-2.3242;-.0361,2.694,2.1636;1.229,-2.2328,-1.6489;1.7475,-.7428,2.3402;3.49,-1.432,-2.2445;4.0023,.0664,1.7503;2.7404,2.2411,-.9223; 0.5061838 0.1420871 0.1312329 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 658 RedAO= T EigKep= 1.10D-06 NBF= 658 NBsUse= 656 1.00D-06 EigRej= 9.78D-07 NBFU= 656 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.40553700278 -1400.40553700 1 1.395095471069e+03 -7.665929614765e+03 2.676953558469e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773927493 LenY= 3773463051 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 5.0455 245.73 0.0099 0.000 88 90 0.14240 88 91 -0.31375 89 90 0.56984 89 91 0.21037 -1400.22011784 2 Singlet-A 5.5241 224.44 0.1871 0.000 88 90 0.23890 89 90 -0.25162 89 91 0.60058 3 Singlet-A 5.5525 223.29 0.0067 0.000 89 90 -0.12052 89 92 0.68147 4 Singlet-A 5.7660 215.03 0.0018 0.000 89 93 0.49742 89 94 -0.46355 5 Singlet-A 5.9561 208.16 0.0246 0.000 87 90 0.66700 88 90 0.14219 88 91 0.13004 6 Singlet-A 6.0476 205.02 0.0185 0.000 87 91 0.57782 88 90 -0.27227 88 92 0.25043 7 Singlet-A 6.0777 204.00 0.0080 0.000 87 90 0.10552 87 91 -0.21192 88 90 -0.14156 88 91 -0.13434 88 92 0.37236 89 93 -0.23164 89 94 -0.27397 89 95 0.32925 8 Singlet-A 6.0859 203.72 0.0253 0.000 87 90 0.10621 87 91 -0.22606 88 90 -0.10199 88 91 -0.14688 88 92 0.37427 89 93 0.23915 89 94 0.24436 89 95 -0.34538 9 Singlet-A 6.1836 200.51 0.0692 0.000 86 90 0.33924 87 91 -0.18768 87 92 0.27142 88 91 0.39665 89 90 0.19953 10 Singlet-A 6.2287 199.05 0.0082 0.000 86 90 -0.44058 87 92 0.52212 PT58284.900S 2021-07-23T15:23:31.000 -101.55405 -19.11754 -14.40761 -14.34735 -14.31410 -10.24366 -10.23441 -10.23219 -10.22550 -10.21673 -10.18392 -10.18293 -10.18276 -10.17712 -10.17682 -10.17151 -10.16759 -10.16671 -10.16532 -10.15866 -10.15730 -10.14942 -10.14862 -9.46869 -7.23303 -7.22365 -7.22333 -1.09068 -1.02388 -0.91307 -0.89155 -0.85646 -0.84492 -0.83614 -0.79228 -0.76410 -0.75675 -0.74648 -0.71300 -0.68620 -0.67578 -0.64918 -0.63689 -0.61990 -0.60731 -0.59454 -0.58499 -0.56879 -0.54833 -0.53217 -0.51169 -0.49979 -0.48912 -0.48398 -0.46898 -0.46058 -0.45905 -0.45138 -0.44278 -0.43637 -0.43175 -0.42535 -0.42468 -0.41697 -0.40386 -0.40033 -0.38798 -0.38388 -0.37893 -0.37062 -0.36888 -0.36369 -0.35897 -0.34817 -0.34408 -0.33338 -0.33145 -0.32377 -0.32256 -0.31772 -0.31386 -0.31051 -0.30581 -0.29737 -0.29417 -0.27888 -0.26817 -0.26265 -0.24086 -0.02345 -0.01940 -0.01145 0.00353 0.00934 0.01140 0.01635 0.01823 0.02498 0.02964 0.03140 0.03523 0.04018 0.04312 0.04827 0.05171 0.05323 0.05601 0.05868 0.06368 0.06934 0.07217 0.07425 0.07510 0.08193 0.08340 0.08776 0.09507 0.09649 0.09832 0.10373 0.10436 0.10623 0.10916 0.11628 0.11844 0.12096 0.12397 0.13049 0.13074 0.13375 0.13456 0.13763 0.14186 0.14286 0.14526 0.15114 0.15349 0.15721 0.15977 0.16042 0.16624 0.16729 0.17208 0.17397 0.17749 0.17928 0.18281 0.18464 0.18530 0.18785 0.18998 0.19181 0.19627 0.20058 0.20116 0.20428 0.20624 0.20671 0.20890 0.21155 0.21417 0.21530 0.22139 0.22306 0.22499 0.22762 0.22914 0.22982 0.23259 0.23355 0.23822 0.24142 0.24391 0.24623 0.24976 0.25354 0.25571 0.25858 0.25867 0.26434 0.26709 0.26856 0.27070 0.27282 0.27386 0.27745 0.28527 0.28591 0.28886 0.29294 0.29389 0.29550 0.29955 0.30101 0.30330 0.30690 0.30858 0.31028 0.31353 0.31874 0.32394 0.32742 0.33073 0.33289 0.33793 0.34104 0.34278 0.34766 0.35133 0.35658 0.36161 0.36504 0.36873 0.37822 0.38112 0.38463 0.38906 0.39334 0.39565 0.40439 0.40681 0.41716 0.42306 0.42611 0.43384 0.43987 0.44639 0.44712 0.45069 0.45665 0.46002 0.46647 0.47143 0.47317 0.48035 0.49953 0.50817 0.50945 0.51394 0.52074 0.53136 0.54243 0.54484 0.54689 0.55155 0.56115 0.56770 0.57510 0.57995 0.58595 0.59420 0.59579 0.59779 0.60374 0.61156 0.61812 0.62035 0.62847 0.63624 0.63940 0.64160 0.64960 0.65247 0.65892 0.66206 0.66748 0.67438 0.68060 0.68329 0.68824 0.69418 0.70230 0.70601 0.70958 0.70975 0.71674 0.71733 0.72125 0.72515 0.73345 0.73626 0.73760 0.74135 0.74642 0.74858 0.75180 0.75415 0.76033 0.76487 0.76767 0.77219 0.77531 0.78019 0.78159 0.78768 0.79171 0.79877 0.79949 0.80555 0.80867 0.81663 0.83061 0.83985 0.84158 0.84548 0.85054 0.85530 0.85918 0.86372 0.86866 0.87435 0.88100 0.88494 0.89105 0.90047 0.91039 0.91676 0.92673 0.93490 0.94477 0.94675 0.95671 0.96123 0.96492 0.97509 0.98177 0.99364 1.00394 1.01022 1.01347 1.02557 1.03283 1.04832 1.05736 1.06656 1.08320 1.08873 1.10202 1.10971 1.12570 1.12906 1.13851 1.14772 1.15560 1.16873 1.17883 1.18589 1.19176 1.19669 1.20470 1.20751 1.21464 1.22994 1.24801 1.25484 1.26029 1.28339 1.29373 1.29945 1.31239 1.32214 1.32810 1.34671 1.35724 1.36809 1.38100 1.38391 1.40425 1.41252 1.42711 1.43455 1.44665 1.45809 1.46072 1.46647 1.48030 1.48657 1.49449 1.50640 1.51538 1.52268 1.53750 1.54132 1.54613 1.55737 1.56083 1.56328 1.56916 1.57919 1.58634 1.59402 1.59634 1.60212 1.60667 1.60973 1.61882 1.62609 1.62860 1.63116 1.64397 1.64606 1.65291 1.65877 1.67002 1.67970 1.68755 1.69266 1.70432 1.70955 1.71278 1.71477 1.72454 1.72892 1.73340 1.74840 1.75469 1.75698 1.76939 1.77322 1.78332 1.78762 1.79377 1.80440 1.80971 1.82240 1.82894 1.83558 1.83965 1.84777 1.85067 1.86358 1.87065 1.88662 1.88820 1.89345 1.89680 1.90748 1.91077 1.92866 1.93650 1.93995 1.95369 1.96812 1.97168 1.98099 1.99114 1.99359 1.99525 2.00784 2.01404 2.01911 2.03762 2.04141 2.04962 2.06807 2.08389 2.08723 2.08833 2.09471 2.11390 2.11999 2.13281 2.14945 2.16010 2.17648 2.18876 2.19729 2.19907 2.20877 2.21589 2.23783 2.24595 2.26216 2.26519 2.27294 2.28128 2.29367 2.30621 2.31325 2.32477 2.33526 2.34463 2.35684 2.36531 2.37502 2.38024 2.40786 2.41910 2.42244 2.42606 2.43469 2.43640 2.44959 2.45765 2.46769 2.47859 2.48449 2.49046 2.50112 2.51771 2.52893 2.53149 2.54833 2.56235 2.56436 2.56811 2.58067 2.58654 2.60716 2.61087 2.62029 2.62843 2.63193 2.64268 2.64891 2.65216 2.65525 2.66453 2.68721 2.68982 2.70909 2.71465 2.72793 2.73516 2.74601 2.74828 2.76234 2.76659 2.77360 2.77440 2.78520 2.79042 2.80228 2.80476 2.82038 2.82864 2.83183 2.84515 2.85947 2.86857 2.87525 2.89165 2.89835 2.90354 2.91424 2.91924 2.92928 2.93619 2.94932 2.96376 2.96743 2.97286 2.98911 2.99009 2.99556 3.01095 3.02032 3.05070 3.05677 3.07522 3.09159 3.11136 3.11399 3.13288 3.15024 3.15516 3.16240 3.18078 3.18596 3.19453 3.20683 3.21526 3.25082 3.26069 3.27037 3.32010 3.35874 3.37237 3.38890 3.43763 3.44599 3.51719 3.52139 3.53855 3.57293 3.58595 3.60471 3.62351 3.68879 3.70748 3.71331 3.72699 3.79673 3.80528 3.82557 3.82947 3.83813 3.84558 3.85127 3.87063 3.88682 3.91483 3.94758 3.96249 3.97613 3.99800 4.04341 4.07452 4.11828 4.16293 4.16574 4.16982 4.19270 4.21917 4.27969 4.29987 4.35796 4.39996 4.42427 4.43936 4.49493 4.68620 4.82296 4.84403 5.10164 5.25885 5.44477 5.48258 5.73250 9.79089 23.61581 23.77539 23.85386 23.87076 23.89810 23.92471 23.94684 23.95627 23.96257 23.96825 23.97662 23.99020 23.99962 24.00990 24.01778 24.08225 24.10450 24.18221 25.91370 26.15376 26.69817 35.50533 35.54687 35.68775 50.00436 215.78522 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.294295 -0.287408 0.047672 -0.078267 -0.150625 0.102551 0.491238 0.246241 -0.399684 -0.527669 0.186755 -0.791069 -0.823843 -0.613215 -0.611060 0.867723 -0.094386 -0.068542 -0.960174 -0.918899 -0.971608 -0.139389 1.102604 0.160773 0.144506 0.164605 0.165900 0.159447 0.161176 0.157454 0.198436 0.222134 0.171061 0.174133 0.283338 0.147604 0.151115 0.149068 0.147235 0.150184 0.144609 0.184113 0.156796 0.162178 0.174604 0.175172 0.191118 -0.00000 -6.2444 -0.4703 3.3253 7.0902 -161.2372 -151.4368 -142.9444 -7.4264 -6.8120 0.1325 -9.3644 0.4360 8.9284 -7.4264 -6.8120 0.1325 -102.3981 -16.1152 10.7127 -34.6190 5.9469 1.2451 11.6255 1.6413 -9.3398 -5.4420 -9216.8900 -2048.3725 -1136.6031 58.4529 -0.2813 -51.7160 -12.7397 -36.4235 29.0795 -1839.6019 -1622.1499 -506.8501 -42.0453 -65.3365 -39.1501 (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)|(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)|(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)|(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)|(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) GINC-BELVIS24 PAULAPLA 2021-07-23T00:00:00.000 0 Electronic spectrum ipconazole_RSS CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.405537 RMSD=1.394e-09 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3503238986 0.1040381707 -0.6374115292 0 -1.2103856008 0.0021640854 -1.4646623906 0 -0.279269802 1.637244344 0.8167567215 0 0.6085128849 1.8188873084 -0.1989325692 0 1.6004000323 2.2127207404 1.7854205991 0 -1.8112832675 -0.0857554876 -0.1670585896 0 -3.2996098872 -0.4642754085 -0.3877509391 0 -1.2487693149 -1.2554332686 0.7344431761 0 -3.7033033893 -1.1447589246 0.9243175473 0 -2.4973769785 -2.0466927165 1.211140093 0 -4.246710302 0.6132764272 -0.9679592967 0 -1.6683315538 1.273091395 0.5472176034 0 -0.2359653941 -2.1864072742 0.0394573428 0 -4.9538412817 1.4814895596 0.0848698354 0 -5.3002446317 -0.0471116488 -1.8711999242 0 1.1540129203 -1.6204480301 -0.1444609807 0 0.3323022268 1.875633184 1.9885283492 0 1.6853259265 -1.3758867617 -1.4145444991 0 1.9537837676 -1.3394685444 0.9696293962 0 2.9684474883 -0.8551702334 -1.5780209475 0 3.2378459638 -0.8202308715 0.8310919971 0 1.7204036705 2.1592024539 0.4329027133 0 3.7275147956 -0.5789964103 -0.4477548004 0 -3.2327949027 -1.2591422594 -1.1421761414 0 -0.7548509199 -0.8166216518 1.6049806019 0 -4.6391630932 -1.7019652663 0.8386712423 0 -3.8350557439 -0.4068998621 1.7220206109 0 -2.4159295665 -2.3423367472 2.2601741538 0 -2.5907751022 -2.9661687147 0.6230942091 0 -3.6393742514 1.2690196915 -1.603338558 0 -2.1760189188 1.2537294685 1.5104799243 0 -2.0979531701 2.0635323884 -0.0679306979 0 -0.6410346154 -2.5001175719 -0.9254076939 0 -0.1567572955 -3.0886918008 0.6568001622 0 -0.3672926054 0.4789174121 -1.3893243603 0 -4.2651052699 1.9690237522 0.7773357921 0 -5.6530674367 0.8845391985 0.6790995586 0 -5.5328636376 2.2690861917 -0.407830971 0 -5.9064695229 -0.7638986637 -1.3057146764 0 -4.8313260812 -0.5848368341 -2.7009623 0 -5.9793945817 0.6993723888 -2.2956490431 0 -0.1738986466 1.7976199919 2.9381612744 0 1.0871498678 -1.5842114225 -2.294562501 0 1.5702081292 -1.5249890581 1.9675623744 0 3.3641583365 -0.6628805372 -2.5677634911 0 3.8409741794 -0.5975542709 1.7023710337 0 2.6370980999 2.3651018909 -0.0970497391 Gaussian 16 23-Jul-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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.3503,.104,-.6374;-1.2104,.0022,-1.4647;-.2793,1.6372,.8168;.6085,1.8189,-.1989;1.6004,2.2127,1.7854;-1.8113,-.0858,-.1671;-3.2996,-.4643,-.3878;-1.2488,-1.2554,.7344;-3.7033,-1.1448,.9243;-2.4974,-2.0467,1.2111;-4.2467,.6133,-.968;-1.6683,1.2731,.5472;-.236,-2.1864,.0395;-4.9538,1.4815,.0849;-5.3002,-.0471,-1.8712;1.154,-1.6204,-.1445;.3323,1.8756,1.9885;1.6853,-1.3759,-1.4145;1.9538,-1.3395,.9696;2.9684,-.8552,-1.578;3.2378,-.8202,.8311;1.7204,2.1592,.4329;3.7275,-.579,-.4478;-3.2328,-1.2591,-1.1422;-.7549,-.8166,1.605;-4.6392,-1.702,.8387;-3.8351,-.4069,1.722;-2.4159,-2.3423,2.2602;-2.5908,-2.9662,.6231;-3.6394,1.269,-1.6033;-2.176,1.2537,1.5105;-2.098,2.0635,-.0679;-.641,-2.5001,-.9254;-.1568,-3.0887,.6568;-.3673,.4789,-1.3893;-4.2651,1.969,.7773;-5.6531,.8845,.6791;-5.5329,2.2691,-.4078;-5.9065,-.7639,-1.3057;-4.8313,-.5848,-2.701;-5.9794,.6994,-2.2956;-.1739,1.7976,2.9382;1.0872,-1.5842,-2.2946;1.5702,-1.525,1.9676;3.3642,-.6629,-2.5678;3.841,-.5976,1.7024;2.6371,2.3651,-.097; oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSS/octanol/CONF6/ #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_RSS CONF6 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 2193.5441533891 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 -0.0631425838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.613443 0.000000 6.013123 2.957252 0.000000 5.061397 2.865475 1.361168 0.000000 4.937468 4.832196 2.191493 2.253132 0.000000 7.179545 1.432684 2.506728 3.079626 4.553543 0.000000 8.672178 2.396281 3.871651 4.530111 5.991584 1.551483 0.000000 6.875913 2.533592 3.051932 3.711083 4.609817 1.580276 2.468035 0.000000 9.271821 3.638310 4.413062 5.351322 6.335885 2.427412 1.532172 2.464354 0.000000 8.344411 3.607503 4.318209 5.155343 5.938365 2.493077 2.388320 1.553175 1.532974 0.000000 9.616218 3.136788 4.469262 5.061432 6.657929 2.657328 1.547501 3.921467 2.639449 3.857989 0.000000 7.213290 2.423351 1.461079 2.457367 3.619483 1.541782 2.560015 2.569927 3.182658 3.485552 3.062540 0.000000 6.075436 2.828730 3.902100 4.100288 5.076707 2.633821 3.540362 1.541262 3.726988 2.550753 4.993915 3.778574 0.000000 10.420887 4.313110 4.734082 5.579800 6.810628 3.520710 2.597278 4.651908 3.027490 4.444184 1.536970 3.324420 5.976109 0.000000 10.722858 4.110310 5.939053 6.418087 8.129982 3.883097 2.525309 4.966273 3.401466 4.621170 1.536844 4.558780 5.820148 2.506557 0.000000 4.563538 3.156926 3.686570 3.482753 4.314729 3.338978 4.607676 2.584390 4.996208 3.918161 5.902159 4.100807 1.512010 6.854232 6.863997 0.000000 5.934193 4.220699 1.343093 2.205561 1.327762 3.617811 4.930787 3.725063 5.151837 4.898577 5.594794 2.538300 4.541143 5.632280 7.093662 4.177013 0.000000 4.028191 3.207286 4.232883 3.583828 4.808856 3.930259 5.170583 3.638897 5.878862 4.983894 6.272580 4.702405 2.542130 7.381828 7.125474 1.398290 4.897342 0.000000 4.025267 4.211618 3.724341 3.626362 3.661754 4.127903 5.496052 3.212277 5.660618 4.513460 6.783332 4.485936 2.525377 7.513713 7.896925 1.399922 3.742223 2.399517 0.000000 2.734623 4.267378 4.742864 3.823841 4.753551 5.042682 6.392033 4.826243 7.131467 6.250951 7.388302 5.526831 3.828406 8.425428 8.313253 2.435758 5.208342 1.394371 2.784710 0.000000 2.733741 5.072828 4.290629 3.865137 3.576418 5.198987 6.659625 4.508709 6.949357 5.877196 7.830077 5.341644 3.815821 8.541575 8.988831 2.436065 4.129107 2.786029 1.391983 2.424381 0.000000 4.306460 4.104034 2.102018 1.323379 1.358885 4.227600 5.723342 4.535047 6.369792 6.007069 6.321293 3.504538 4.781893 6.717586 7.711434 3.865217 2.104093 3.988878 3.547286 3.832476 3.367226 0.000000 1.770880 5.074910 4.750267 3.942072 4.159973 5.567797 7.028317 5.159318 7.577581 6.607219 8.079628 5.790972 4.304686 8.938413 9.154755 2.792762 4.846458 2.395882 2.394456 1.389229 1.390474 3.507390 0.000000 8.705342 2.405209 4.577093 5.011948 6.632076 2.085278 1.097923 2.730947 2.122465 2.588276 2.136429 3.422544 3.352173 3.461027 2.504964 4.513320 5.686655 4.927040 5.600605 6.229652 6.779058 6.220943 7.027854 0.000000 6.568797 3.209459 2.620865 3.472574 3.841443 2.188684 3.251296 1.092862 3.043739 2.169005 4.567024 2.514003 2.143926 5.022307 5.773784 2.711170 2.928694 3.922343 2.830855 4.898565 4.067007 4.044278 4.935766 3.725977 0.000000 10.258183 4.468324 5.491764 6.403993 7.426523 3.408890 2.197815 3.421261 1.092542 2.201095 2.962816 4.214469 4.501286 3.286582 3.243296 5.876571 6.231922 6.721791 6.604203 8.027029 7.926209 7.450997 8.539160 2.469356 4.056962 0.000000 9.497325 4.148635 4.200195 5.328179 6.034121 2.787007 2.177414 2.895548 1.094589 2.176994 2.906237 2.982822 4.353288 2.738240 3.897109 5.463264 4.758976 6.422740 5.911551 7.574885 7.140766 6.253786 7.869563 3.048386 3.109539 1.761843 0.000000 8.642653 4.563379 4.741923 5.701775 6.091374 3.368860 3.364448 2.207142 2.208175 1.092937 4.744286 4.069944 3.115789 5.078838 5.536748 4.364388 5.041611 5.590875 4.665367 6.777531 6.026961 6.380598 6.941481 3.662863 2.348674 2.715421 2.459562 0.000000 8.606747 3.882680 5.154801 5.814459 6.762976 3.086864 2.789933 2.177153 2.155455 1.095426 4.252764 4.339123 2.548291 5.065119 4.699321 4.052597 5.818233 4.996600 4.839345 6.340834 6.214591 6.700139 6.838574 2.538170 2.992536 2.416729 3.050530 1.760616 0.000000 9.116187 2.743017 4.157253 4.507689 6.311061 2.690768 2.144156 4.189639 3.495634 4.496598 1.096614 2.917176 5.120737 2.150120 2.135987 5.783935 5.389221 5.948412 6.686389 6.940903 7.588648 5.802234 7.682551 2.601842 4.792044 3.973631 3.728942 5.428208 4.898304 0.000000 7.910819 3.369026 2.055722 3.315888 3.905969 2.177473 2.795940 2.785305 2.903262 3.329514 3.292507 1.089034 4.214529 3.130581 4.784217 4.699876 2.628111 5.511863 4.906370 6.360175 5.837192 4.142845 6.484233 3.803667 2.512967 3.905706 2.356871 3.681208 4.332092 3.440568 0.000000 7.722743 2.643459 2.066882 2.720656 4.139443 2.170586 2.817104 3.518586 3.722209 4.323137 2.744167 1.089853 4.641176 2.918599 4.238074 4.914555 3.189118 5.287360 5.391987 6.038842 6.131483 3.852251 6.408065 3.671789 3.591357 4.632348 3.510625 4.993282 5.100812 2.316184 1.775741 0.000000 6.539185 2.622283 4.503751 4.554442 5.880771 2.788139 3.391423 2.161871 3.825699 2.866433 4.764025 4.178645 1.092456 5.956019 5.349766 2.146134 5.346551 2.629658 3.416336 4.019965 4.577447 5.397283 4.796153 2.881706 3.041378 4.442303 4.646742 3.650079 2.533091 4.863746 4.730866 4.866701 0.000000 6.495880 3.894114 4.730229 5.040064 5.697926 3.526163 4.225656 2.135265 4.053200 2.621365 5.750837 4.617577 1.096131 6.650239 6.488255 2.125059 5.163061 3.258441 2.758990 4.444091 4.086517 5.578016 4.754596 4.005693 2.533587 4.695535 4.675102 2.869096 2.437333 6.018845 4.864443 5.553277 1.756225 0.000000 5.779018 0.971481 2.493243 2.040771 4.117875 1.974310 3.239019 2.880167 4.372440 4.204567 3.904546 2.464469 3.026982 4.920856 4.984268 2.876003 3.721577 2.766618 3.776054 3.597577 4.428889 3.240732 4.332803 3.360511 3.285496 5.288581 4.742417 5.047299 4.567529 3.372919 3.504381 2.693004 3.027343 4.118105 0.000000 9.896270 4.269239 3.999814 4.972705 5.956490 3.336951 2.865406 4.415569 3.167470 4.408971 2.210078 2.698242 5.834898 1.091584 3.485837 6.565124 4.755193 7.169407 7.046820 8.114682 8.004818 5.998426 8.477926 3.895028 4.557050 3.690507 2.592756 4.919968 5.213760 2.559132 2.326677 2.328080 6.000537 6.517173 4.701891 0.000000 11.109321 5.011160 5.428003 6.391505 7.456595 4.051760 2.914830 4.896977 2.824847 4.339766 2.182711 4.005807 6.259780 1.094704 2.737971 7.299970 6.206571 7.958950 7.930624 9.080292 9.054153 7.486886 9.560704 3.710813 5.267232 2.782709 2.461842 4.836485 4.920236 3.067949 3.594073 3.819282 6.257061 6.782071 5.690547 1.764142 0.000000 11.098825 4.993961 5.431306 6.161398 7.463041 4.410602 3.529744 5.663964 4.095882 5.519166 2.170171 4.103502 6.936038 1.094682 2.749606 7.740294 6.348032 8.148715 8.424307 9.132503 9.381053 7.302657 9.688538 4.275275 6.033441 4.256961 3.818340 6.172419 6.093159 2.452483 3.997408 3.457802 6.851509 7.664316 5.554382 1.761212 1.764323 0.000000 11.309966 4.760811 6.475782 7.095121 8.646876 4.304296 2.779955 5.108622 3.157854 4.427418 2.183000 5.054157 5.998970 2.807667 1.095931 7.206428 7.532691 7.617200 8.203173 8.879563 9.390826 8.350839 9.673879 2.724068 5.917271 2.661658 3.685836 5.233632 4.423135 3.059585 5.090976 4.902170 5.557328 6.505023 5.677505 3.808155 2.592498 3.185086 0.000000 10.411474 3.870945 6.167107 6.452123 8.325927 3.973715 2.776983 5.008635 3.837786 4.784233 2.186447 4.899705 5.585004 3.470674 1.094321 6.590332 7.396505 6.689349 7.751157 7.884830 8.811490 7.763764 8.850465 2.332339 5.934014 3.716707 4.537289 5.791012 4.662635 2.462176 5.307281 4.627963 4.937554 6.276580 4.772794 4.352168 3.776128 3.727665 1.770512 0.000000 11.465893 4.890816 6.561867 7.003575 8.740632 4.745574 3.489326 5.948238 4.353113 5.653573 2.184575 5.195797 6.838671 2.707460 1.094824 7.803504 7.718503 7.989430 8.817836 9.110185 9.851052 8.298373 9.963585 3.565121 6.693953 4.169725 4.686544 6.534968 5.782560 2.505890 5.409214 4.678595 6.372785 7.547814 5.689087 3.740861 2.998317 2.495446 1.768177 1.769614 0.000000 6.794849 4.866500 2.130066 3.233261 2.156213 3.983782 5.093911 3.915719 5.016957 4.812473 5.766129 2.867939 4.927353 5.575757 7.267215 4.790522 1.078948 5.698588 4.271238 6.107990 4.788829 3.161557 5.686278 5.945569 2.991511 6.049260 4.443307 4.756639 5.821899 5.737086 2.518447 3.579006 5.797925 5.392675 4.528080 4.629959 5.996530 6.335333 7.578537 7.692038 7.893206 0.000000 4.875550 2.912729 4.682434 4.025151 5.596998 3.895197 4.912621 3.839204 5.788156 5.035144 5.919366 4.881861 2.749713 7.180097 6.583367 2.151446 5.557444 1.084272 3.386134 2.141078 3.870255 4.674743 3.375305 4.482810 4.380479 6.528528 6.461200 5.795856 4.893839 5.564059 5.760254 5.329991 2.387486 3.538546 2.681671 7.121002 7.769680 7.888741 7.110657 6.016001 7.426359 6.356762 0.000000 4.871231 4.673763 3.839875 4.098789 3.742267 4.249998 5.512508 3.088669 5.389143 4.170084 6.857551 4.509409 2.723477 7.426080 8.007705 2.154756 3.618989 3.387349 1.085089 3.869741 2.137584 3.993871 3.373816 5.728000 2.457468 6.313637 5.525151 4.079580 4.604169 6.906343 4.686621 5.520519 3.769582 2.673139 4.363283 6.904755 7.722802 8.395900 8.197214 7.978637 8.950936 3.876042 4.289821 0.000000 2.873896 4.752428 5.479062 4.400467 5.507280 5.734253 7.014108 5.703928 7.897838 7.110038 7.881197 6.227122 4.698896 8.990212 8.714141 3.416734 6.032910 2.157955 3.867826 1.083122 3.404840 4.435096 2.152557 6.775516 5.865293 8.759946 8.384298 7.716150 7.137783 7.328835 7.141360 6.596753 4.702589 5.355298 4.076291 8.736262 9.708089 9.613466 9.356683 8.196938 9.446256 6.991932 2.471489 4.952845 0.000000 2.871402 5.992161 4.770225 4.461272 3.595096 5.975343 7.441392 5.222564 7.604007 6.520430 8.602756 5.931791 4.680937 9.180823 9.830324 3.417142 4.302246 3.868822 2.156116 3.404209 1.082809 3.702442 2.153197 7.652931 4.602074 8.595256 7.678422 6.519529 6.938485 8.388529 6.298276 6.744346 5.532935 4.825022 5.331687 8.552867 9.663359 10.026934 10.202397 9.726166 10.682033 4.835622 4.953031 2.467152 4.297170 0.000000 3.572953 4.717729 3.141659 2.103304 2.154451 5.079341 6.582886 5.375837 7.318675 6.894790 7.156409 4.488239 5.384177 7.644359 8.483383 4.252811 3.146633 4.078806 3.915171 3.559947 3.371749 1.078690 3.159069 6.977326 4.952332 8.388122 7.271986 7.297230 7.501447 6.547092 5.194747 4.744734 5.924752 6.173960 3.775451 6.968633 8.457028 8.176434 9.178456 8.441555 9.047234 4.175673 4.777916 4.531411 3.975138 3.669409 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:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4813,-.0409,-.7085;-1.0841,-.4848,-1.3691;-.1572,1.8305,.2201;.7191,1.6706,-.809;1.7221,2.7176,.9156;-1.6725,-.139,-.1095;-3.1571,-.5856,-.1713;-1.0855,-.9326,1.1246;-3.5397,-.7911,1.298;-2.3184,-1.5316,1.8549;-4.1246,.2248,-1.0669;-1.5431,1.3821,.1062;-.0653,-2.0318,.7688;-4.8351,1.3881,-.3569;-5.1761,-.7115,-1.6829;1.3147,-1.5453,.3879;.4608,2.4545,1.2363;1.8316,-1.735,-.8974;2.1198,-.8985,1.333;3.1056,-1.2855,-1.2425;3.395,-.442,1.0119;1.8313,2.215,-.3422;3.8702,-.6382,-.28;-3.0852,-1.5866,-.6165;-.5905,-.222,1.7912;-4.4681,-1.3547,1.4161;-3.6752,.1701,1.8039;-2.2237,-1.4575,2.9412;-2.4035,-2.596,1.6103;-3.5322,.6361,-1.893;-2.0422,1.6814,1.0267;-1.9894,1.9159,-.7327;-.474,-2.6551,-.0298;.0322,-2.6739,1.6517;-.2474,-.0013,-1.4688;-4.1476,2.087,.1232;-5.5206,1.0175,.412;-5.4297,1.9587,-1.0775;-5.7671,-1.2036,-.9021;-4.7066,-1.4912,-2.2904;-5.8696,-.1578,-2.3242;-.0361,2.694,2.1636;1.229,-2.2328,-1.6489;1.7475,-.7428,2.3402;3.49,-1.432,-2.2445;4.0023,.0664,1.7503;2.7404,2.2411,-.9223; 0.5061838 0.1420871 0.1312329 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= 1.17D-06 NBF= 1121 NBsUse= 1117 1.00D-06 EigRej= 8.96D-07 NBFU= 1117 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1241 1236 1238 1238 1241 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1400.41172597265 -1400.46998002565 -0.058254052999 -1400.46993121973 0.000048805921 -1400.47025716317 -0.000325943439 -1400.47028591500 -0.000028751834 -1400.47028973879 -0.000003823795 -1400.47029010313 -0.000000364338 -1400.47029012819 -0.000000025057 -1400.47029013290 -0.000000004708 -1400.47029013313 -0.000000000236 -1400.47029013345 -0.000000000320 -1400.47029013302 0.000000000434 -1400.47029013 12 1.394826775008e+03 -7.666021362920e+03 2.677249249555e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771671581 LenY= 3770085241 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. PT55214.800S 2021-07-23T16:21:08.000 -101.55217 -19.11727 -14.40597 -14.34573 -14.31274 -10.24112 -10.23243 -10.23049 -10.22336 -10.21454 -10.18257 -10.18121 -10.18105 -10.17561 -10.17532 -10.17020 -10.16670 -10.16545 -10.16413 -10.15758 -10.15617 -10.14824 -10.14760 -9.46695 -7.23059 -7.22228 -7.22196 -1.08642 -1.02127 -0.90988 -0.88883 -0.85398 -0.84275 -0.83428 -0.79132 -0.76274 -0.75503 -0.74441 -0.71169 -0.68486 -0.67513 -0.64785 -0.63434 -0.61827 -0.60561 -0.59359 -0.58362 -0.56748 -0.54678 -0.53074 -0.51018 -0.49845 -0.48787 -0.48240 -0.46758 -0.45941 -0.45809 -0.45051 -0.44126 -0.43522 -0.43057 -0.42401 -0.42355 -0.41564 -0.40322 -0.39976 -0.38743 -0.38337 -0.37831 -0.37008 -0.36774 -0.36287 -0.35805 -0.34747 -0.34329 -0.33290 -0.33095 -0.32331 -0.32193 -0.31691 -0.31337 -0.30984 -0.30533 -0.29644 -0.29330 -0.27809 -0.26736 -0.26233 -0.24033 -0.02387 -0.02006 -0.01085 0.00212 0.00798 0.01037 0.01483 0.01763 0.02427 0.02810 0.02986 0.03395 0.03885 0.04168 0.04688 0.05039 0.05139 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0.90263 0.90800 0.91237 0.91700 0.92740 0.93638 0.93987 0.94543 0.95043 0.95995 0.96269 0.96845 0.96950 0.97744 0.98115 0.98537 0.99295 0.99774 1.00550 1.00670 1.01417 1.01985 1.03168 1.03346 1.03798 1.04004 1.04429 1.05072 1.05400 1.06628 1.07281 1.07501 1.07910 1.08177 1.08646 1.09042 1.09568 1.09793 1.10391 1.10789 1.11257 1.11508 1.11757 1.12218 1.12685 1.13519 1.13897 1.14241 1.14781 1.15380 1.15701 1.16215 1.16375 1.16617 1.17348 1.17692 1.17919 1.18518 1.18865 1.19254 1.19892 1.20188 1.20284 1.21275 1.21462 1.22132 1.22565 1.22724 1.22980 1.23573 1.24090 1.24275 1.24799 1.25349 1.25968 1.26088 1.27122 1.27208 1.28183 1.28739 1.29069 1.29762 1.30052 1.30373 1.31010 1.31144 1.31432 1.31920 1.32424 1.32622 1.33374 1.33646 1.34106 1.34371 1.34735 1.35236 1.35824 1.36230 1.36615 1.37140 1.37316 1.37594 1.38347 1.38664 1.39455 1.39754 1.40122 1.40524 1.41313 1.41605 1.42113 1.42621 1.42846 1.43313 1.43524 1.44285 1.44693 1.45455 1.46235 1.46501 1.46977 1.47338 1.47906 1.48358 1.48745 1.48757 1.49540 1.50264 1.50636 1.51229 1.51585 1.52111 1.52460 1.52690 1.53171 1.54001 1.54553 1.55158 1.55449 1.55904 1.56765 1.57217 1.57884 1.58236 1.58740 1.59147 1.59466 1.60471 1.60979 1.61940 1.62352 1.62762 1.63162 1.63329 1.64524 1.64800 1.65695 1.66418 1.67239 1.68141 1.68585 1.69419 1.69926 1.70188 1.70414 1.70871 1.71967 1.72757 1.72859 1.74475 1.74614 1.74743 1.75562 1.76240 1.76709 1.77991 1.78654 1.78905 1.79474 1.81065 1.81157 1.82591 1.83452 1.83904 1.84202 1.84691 1.85893 1.86797 1.87605 1.87824 1.89520 1.89600 1.90981 1.92025 1.93150 1.93572 1.94094 1.94797 1.95377 1.96343 1.97034 1.98189 1.99306 2.00016 2.00796 2.01131 2.01742 2.02381 2.03355 2.03791 2.04144 2.04805 2.05622 2.06509 2.06552 2.07335 2.07617 2.08430 2.09485 2.10226 2.10850 2.11376 2.12084 2.12858 2.13213 2.13568 2.14427 2.15616 2.16465 2.16848 2.18009 2.18712 2.19057 2.19805 2.20091 2.20916 2.21536 2.22297 2.22953 2.23845 2.24875 2.25513 2.26349 2.27279 2.28556 2.28707 2.29873 2.30345 2.31326 2.32150 2.32384 2.33568 2.35072 2.36041 2.37268 2.37330 2.38300 2.39360 2.40247 2.41018 2.42159 2.43026 2.43697 2.44843 2.45049 2.45586 2.47861 2.48874 2.49105 2.50413 2.51653 2.52032 2.53137 2.53857 2.55588 2.56209 2.56665 2.58146 2.60141 2.61031 2.62647 2.63223 2.65219 2.66162 2.66994 2.68781 2.71010 2.71633 2.73922 2.74281 2.76989 2.77590 2.78267 2.79025 2.79524 2.81227 2.83045 2.83291 2.84557 2.84888 2.85760 2.86462 2.87411 2.87720 2.88567 2.89534 2.89590 2.90672 2.90998 2.91561 2.91881 2.92710 2.93232 2.93910 2.94303 2.95992 2.96602 2.96869 2.98288 2.98802 2.99627 3.00246 3.00452 3.01285 3.01363 3.02067 3.02745 3.03609 3.04512 3.05128 3.05576 3.06416 3.07274 3.07587 3.09949 3.10123 3.10915 3.11677 3.11886 3.12535 3.14641 3.15051 3.15561 3.16250 3.16586 3.16708 3.17256 3.18371 3.18802 3.19998 3.20311 3.21566 3.21917 3.22446 3.22919 3.23243 3.23875 3.24704 3.25678 3.26372 3.27025 3.27106 3.28173 3.28562 3.29222 3.29664 3.30609 3.31491 3.32006 3.32501 3.33063 3.34093 3.35225 3.35483 3.35874 3.36732 3.37439 3.38284 3.39026 3.39230 3.40202 3.40876 3.41106 3.41560 3.42082 3.43068 3.43792 3.44301 3.45017 3.46464 3.46858 3.47335 3.48268 3.48753 3.50326 3.51578 3.52198 3.53048 3.53351 3.54344 3.55702 3.57038 3.57550 3.58568 3.59600 3.60602 3.60671 3.61275 3.61661 3.62369 3.63121 3.64091 3.65117 3.65227 3.66645 3.67242 3.68717 3.69234 3.69955 3.70848 3.71048 3.72664 3.73349 3.73713 3.74113 3.75338 3.75746 3.77324 3.79133 3.80180 3.81140 3.82884 3.83620 3.84323 3.84758 3.85678 3.86565 3.87077 3.88291 3.89289 3.90189 3.91351 3.91746 3.92680 3.93078 3.93631 3.95073 3.95849 3.97872 3.98227 3.98709 4.00271 4.02372 4.03677 4.04365 4.05050 4.06201 4.07053 4.07699 4.09159 4.10269 4.11359 4.12793 4.13361 4.14071 4.14526 4.16817 4.17065 4.18646 4.19428 4.20036 4.20791 4.21684 4.22783 4.22953 4.23897 4.24139 4.26166 4.27042 4.27705 4.28755 4.29228 4.30697 4.31344 4.32624 4.33937 4.34321 4.35538 4.36025 4.36719 4.37771 4.38127 4.38847 4.39358 4.40421 4.40979 4.41535 4.42360 4.43084 4.43773 4.44674 4.44771 4.45568 4.46236 4.47254 4.48548 4.48701 4.49862 4.50357 4.51933 4.52604 4.52831 4.53450 4.54915 4.55284 4.55765 4.56325 4.57789 4.58355 4.59945 4.60415 4.60777 4.61425 4.62365 4.64032 4.65018 4.67120 4.67259 4.67902 4.68607 4.69452 4.72007 4.72208 4.72476 4.74096 4.74898 4.75791 4.76770 4.77562 4.78223 4.80380 4.81080 4.82323 4.83775 4.85082 4.85798 4.85916 4.86950 4.88266 4.88685 4.89861 4.90905 4.91301 4.91782 4.93918 4.96423 4.96940 4.98483 4.99127 5.00546 5.01398 5.02370 5.06070 5.07638 5.10937 5.12027 5.14081 5.16603 5.17388 5.18582 5.19670 5.21059 5.23644 5.26293 5.26714 5.28580 5.29677 5.37013 5.37831 5.40144 5.41635 5.45062 5.45163 5.46955 5.48096 5.49068 5.51182 5.56009 5.58648 5.61490 5.62423 5.68057 5.70863 5.73191 5.73971 5.76607 5.78711 5.81482 5.82400 5.83116 5.83795 5.84497 5.84646 5.85919 5.86406 5.86537 5.87726 5.90449 5.90752 5.91939 5.94268 5.96596 5.99447 6.02668 6.07158 6.14195 6.20226 6.20577 6.25296 6.44638 6.56616 6.59945 6.69774 7.12343 7.15952 7.16987 7.18851 7.20245 7.20529 7.22202 7.23309 7.24985 7.26585 7.28360 7.29087 7.30875 7.31454 7.32301 7.33231 7.34487 7.34785 7.36803 7.39662 7.41067 7.41406 7.42275 7.43374 7.43977 7.44986 7.45531 7.46553 7.47055 7.49781 7.50148 7.51912 7.52638 7.57342 7.58610 7.60591 7.62173 7.63777 7.64356 7.65181 7.66432 7.67111 7.69788 7.71773 7.76241 7.77663 7.79073 7.81138 7.85287 7.86301 7.87378 7.87764 7.89909 7.90704 7.91700 7.94119 7.95956 7.97100 7.97862 7.99571 8.00312 8.00920 8.02203 8.02706 8.06081 8.07623 8.10182 8.14816 8.18663 8.21744 8.25573 8.27335 8.29849 8.30123 8.34304 8.37501 8.39240 8.42059 8.44140 8.45629 8.46964 8.50289 8.57770 8.64709 8.69423 8.77191 8.80338 8.88544 8.89349 9.25236 9.37886 10.06366 10.21231 10.45797 10.51026 10.56147 10.58743 10.59126 10.68040 10.72222 10.79505 10.93239 11.00040 11.10980 11.29879 11.49204 12.31413 14.52107 14.59997 14.60728 14.94012 15.15312 24.04641 24.32298 24.35272 24.41865 24.47069 24.50022 24.51211 24.52116 24.54752 24.57053 24.61758 24.97074 24.97366 25.01257 25.16421 25.37376 25.41341 25.79387 26.12840 27.07977 28.24872 36.19643 36.22890 36.33604 50.36295 216.08485 1-A. Mulliken charges: 1 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 Cl O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.660316 -0.884199 -0.322301 -0.493052 -0.955934 0.869610 0.227093 -0.838599 -0.212592 -0.169076 0.081386 -0.128508 0.214023 -0.633863 -0.416450 1.042886 0.297313 -0.553841 -0.552369 -0.868518 -0.944564 0.579380 1.464570 0.112995 0.115518 0.131968 0.157034 0.139085 0.157046 0.118699 0.166389 0.162926 0.132125 0.151303 0.290671 0.179008 0.171816 0.152398 0.153824 0.156337 0.148029 0.224871 0.149745 0.157306 0.160929 0.149465 0.218435 -0.00000 -6.1883 -0.5018 3.2351 7.0009 -161.1526 -150.9961 -142.7183 -7.3793 -6.5631 0.1474 -9.5302 0.6262 8.9040 -7.3793 -6.5631 0.1474 -100.3446 -15.7305 10.0622 -33.3867 5.4162 1.7146 11.5882 1.8670 -9.2304 -5.5112 -9214.6414 -2043.0155 -1136.7310 54.4462 0.8336 -51.5937 -12.3440 -35.5324 28.8961 -1835.6495 -1621.6127 -506.3642 -41.3262 -64.1569 -38.6402 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-BELVIS24 PAULAPLA 2021-07-23T00:00:00.000 0 Single Point ipconazole_RSSCONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.4702901 RMSD=3.226e-09 Dipole=-2.4528611,-0.5773822,1.112064 Quadrupole=-7.0744703,1.1881583,5.8863119,-3.3986913,-6.5740773,-1.7944276 PG=C01 [X(C18H24Cl1N3O1)] 0 5.3503238986 0.1040381707 -0.6374115292 0 -1.2103856008 0.0021640854 -1.4646623906 0 -0.279269802 1.637244344 0.8167567215 0 0.6085128849 1.8188873084 -0.1989325692 0 1.6004000323 2.2127207404 1.7854205991 0 -1.8112832675 -0.0857554876 -0.1670585896 0 -3.2996098872 -0.4642754085 -0.3877509391 0 -1.2487693149 -1.2554332686 0.7344431761 0 -3.7033033893 -1.1447589246 0.9243175473 0 -2.4973769785 -2.0466927165 1.211140093 0 -4.246710302 0.6132764272 -0.9679592967 0 -1.6683315538 1.273091395 0.5472176034 0 -0.2359653941 -2.1864072742 0.0394573428 0 -4.9538412817 1.4814895596 0.0848698354 0 -5.3002446317 -0.0471116488 -1.8711999242 0 1.1540129203 -1.6204480301 -0.1444609807 0 0.3323022268 1.875633184 1.9885283492 0 1.6853259265 -1.3758867617 -1.4145444991 0 1.9537837676 -1.3394685444 0.9696293962 0 2.9684474883 -0.8551702334 -1.5780209475 0 3.2378459638 -0.8202308715 0.8310919971 0 1.7204036705 2.1592024539 0.4329027133 0 3.7275147956 -0.5789964103 -0.4477548004 0 -3.2327949027 -1.2591422594 -1.1421761414 0 -0.7548509199 -0.8166216518 1.6049806019 0 -4.6391630932 -1.7019652663 0.8386712423 0 -3.8350557439 -0.4068998621 1.7220206109 0 -2.4159295665 -2.3423367472 2.2601741538 0 -2.5907751022 -2.9661687147 0.6230942091 0 -3.6393742514 1.2690196915 -1.603338558 0 -2.1760189188 1.2537294685 1.5104799243 0 -2.0979531701 2.0635323884 -0.0679306979 0 -0.6410346154 -2.5001175719 -0.9254076939 0 -0.1567572955 -3.0886918008 0.6568001622 0 -0.3672926054 0.4789174121 -1.3893243603 0 -4.2651052699 1.9690237522 0.7773357921 0 -5.6530674367 0.8845391985 0.6790995586 0 -5.5328636376 2.2690861917 -0.407830971 0 -5.9064695229 -0.7638986637 -1.3057146764 0 -4.8313260812 -0.5848368341 -2.7009623 0 -5.9793945817 0.6993723888 -2.2956490431 0 -0.1738986466 1.7976199919 2.9381612744 0 1.0871498678 -1.5842114225 -2.294562501 0 1.5702081292 -1.5249890581 1.9675623744 0 3.3641583365 -0.6628805372 -2.5677634911 0 3.8409741794 -0.5975542709 1.7023710337 0 2.6370980999 2.3651018909 -0.0970497391