Gaussian 16 GINC-CIBELES23 ALCAMI Optimization bicyclopyrone CONF797 octanol EM64L-G16RevC.01 11-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 104 104 736 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H20F3NO5)] C1[X(C19H20F3NO5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 379.2022095999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7591,-2.4941,-1.193;-5.0276,-3.0331,.8738;-5.5495,-1.0597,.1985;.8724,-1.9655,-.7922;2.8852,1.3197,1.9004;.4308,1.0717,2.0105;-.3336,1.7026,-.9487;1.863,3.3702,-.2771;-2.7468,-.7698,-.5715;3.2192,-1.5766,-.9564;4.2191,.0269,.4361;4.2393,-1.4755,.1739;3.63,-.4163,-1.895;4.3254,.6184,-.9887;1.8321,-1.3148,-.4149;2.8885,.3898,1.0001;1.7219,-.2307,.5608;.4693,.2021,1.1306;-.8319,-.4547,.7964;-1.5555,-.2329,-.3807;-1.3961,-1.2574,1.7721;-1.0257,.6154,-1.4983;-2.6379,-1.8361,1.5571;-3.2667,-1.5506,.3633;-4.653,-2.0454,.058;.3812,2.4527,-1.9037;.9103,3.7036,-1.2552;2.2698,4.4804,.4816;3.219,-2.5413,-1.4636;5.0081,.3809,1.0998;3.9862,-2.0745,1.0508;5.2282,-1.785,-.1694;4.3191,-.7952,-2.6499;2.7776,.0027,-2.4322;3.8848,1.6125,-1.0597;5.3809,.7182,-1.2428;-.8692,-1.4463,2.6988;-.3728,.0037,-2.1373;-1.8632,.9441,-2.1255;-3.0839,-2.4685,2.311;-.2701,2.7524,-2.735;1.2,1.8587,-2.3343;1.3494,4.3391,-2.0367;.0766,4.2698,-.8163;2.692,5.2772,-.1422;1.4413,4.9076,1.0589;3.0396,4.152,1.1791;1.9232,1.4713,2.1678; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6485024/Gau-737683.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6485024/" chk=opt-b3lyp-pople.chk #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 bicyclopyrone CONF797 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 48 19 19 19 16 16 16 16 16 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 2 0 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 -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 -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 R50 1 2 3 4 5 5 6 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 16 17 18 19 19 20 21 21 22 22 23 23 24 26 26 26 27 27 28 28 28 25 25 25 15 16 48 18 22 26 27 28 20 24 12 13 15 29 12 14 16 30 31 32 14 33 34 35 36 17 17 18 19 20 21 22 23 37 38 39 24 40 25 27 41 42 43 44 45 46 47 1.3333 1.3347 1.3398 1.2194 1.2943 1.0099 1.2377 1.4011 1.4091 1.4055 1.4049 1.3206 1.3243 1.5259 1.5479 1.5118 1.09 1.5253 1.5464 1.4901 1.0901 1.0916 1.0917 1.5413 1.0901 1.0912 1.0897 1.0902 1.4627 1.3924 1.4425 1.4954 1.3994 1.3838 1.4998 1.3868 1.0826 1.0994 1.0968 1.3791 1.0805 1.5033 1.5051 1.0978 1.0993 1.0988 1.0992 1.0965 1.0964 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 16 22 27 20 12 12 12 13 13 15 12 12 12 14 14 16 10 10 10 11 11 31 10 10 10 14 14 33 11 11 11 13 13 35 4 4 10 5 5 11 15 15 16 6 6 17 18 18 20 9 9 19 19 19 23 7 7 7 20 20 38 21 21 24 9 9 23 1 1 1 2 2 3 7 7 7 27 27 41 8 8 8 26 26 43 8 8 8 45 45 46 5 7 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 48 26 28 24 13 15 29 15 29 29 14 16 30 16 30 30 11 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 10 17 17 11 17 17 16 18 18 17 19 19 20 21 21 19 22 22 23 37 37 20 38 39 38 39 39 24 40 40 23 25 25 2 3 24 3 24 24 27 41 42 41 42 42 26 43 44 43 44 44 45 46 47 46 47 47 107.1231 113.4394 112.6236 119.4657 102.8333 109.6684 113.794 109.3214 112.4145 108.6505 102.5598 108.4681 114.5162 108.4805 112.7684 109.6832 100.5871 113.8077 110.7246 113.5366 110.2018 107.8832 105.4511 109.096 112.2776 110.814 112.5839 106.6409 104.7132 112.4039 108.4353 113.064 111.178 107.0249 121.2605 122.859 115.874 116.1366 122.5129 121.3444 118.5294 123.4551 117.9794 121.2399 116.1265 122.3796 124.633 116.874 118.3059 121.5715 116.1679 122.2595 119.8573 120.4185 119.7205 108.7289 111.4938 111.648 109.1595 109.0212 106.7307 117.139 120.3776 122.4769 123.6453 114.3781 121.8783 107.5856 107.0207 112.0042 107.0153 112.2274 110.7063 109.1924 110.9522 110.8351 107.9327 110.8565 107.022 109.9357 111.1739 111.005 108.3451 109.4832 106.8083 112.2383 111.9297 108.1895 107.8997 108.1297 108.3212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 48 26 26 26 22 22 22 28 28 28 27 27 27 24 24 20 20 13 13 13 15 15 15 29 29 29 12 12 12 15 15 15 29 29 29 12 12 13 13 29 29 14 14 14 16 16 16 30 30 30 12 12 12 16 16 16 30 30 30 12 12 14 14 30 30 10 10 10 33 33 33 34 34 34 4 4 10 10 5 5 11 11 15 15 16 16 6 6 17 17 18 18 21 21 18 18 20 20 9 9 9 19 19 19 19 19 37 37 21 21 40 40 9 9 9 23 23 23 7 7 7 41 41 41 42 42 42 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 16 16 22 22 22 26 26 26 27 27 27 28 28 28 20 20 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 11 17 20 38 39 27 41 42 26 43 44 45 46 47 19 22 23 25 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 4 17 4 17 4 17 10 31 32 10 31 32 10 31 32 13 35 36 13 35 36 13 35 36 5 17 5 17 5 17 11 35 36 11 35 36 11 35 36 16 18 16 18 15 18 15 18 6 19 6 19 20 21 20 21 9 22 9 22 23 37 23 37 7 38 39 7 38 39 24 40 24 40 9 25 9 25 1 2 3 1 2 3 8 43 44 8 43 44 8 43 44 178.5953 -0.5157 170.7422 50.3471 -68.9383 171.4361 52.5945 -66.1639 -172.4 67.6307 -51.1141 -57.9941 63.5102 -177.2167 -0.8365 178.7833 0.7105 177.159 45.5306 167.3001 -70.9781 -70.6877 51.0817 172.8036 167.3908 -70.8397 50.8821 -26.533 92.5333 -149.4764 89.9335 -151.0003 -33.01 -149.3233 -30.257 87.7333 -139.9318 40.9685 108.0269 -71.0728 -14.9838 165.9165 -47.2562 -169.2168 69.6404 67.3761 -54.5846 -175.7274 -169.7624 68.2769 -52.8659 30.7138 153.8317 -88.0534 -83.9094 39.2085 157.3234 154.3941 -82.488 35.6269 143.8694 -37.0083 -105.4381 73.6841 18.1301 -162.7477 -2.5433 -125.2336 114.3527 -120.4602 116.8495 -3.5642 120.2043 -2.486 -122.8997 175.4503 -2.3133 -5.4658 176.7705 -177.1764 0.7109 3.758 -178.3547 175.7763 1.7913 -1.9989 -175.9838 107.3528 -67.5761 -78.3743 106.6967 -174.9313 5.4723 -0.0692 -179.6656 176.3786 -4.3239 1.117 -179.5855 142.6993 -95.4726 20.7675 -37.6838 84.1443 -159.6156 -1.2328 179.6754 179.4647 0.3729 0.3298 -175.8604 179.4011 3.2109 45.9319 167.0742 -73.4264 -137.5498 -16.4074 103.092 65.6481 -172.6792 -56.5452 -173.6471 -51.9744 64.1596 -56.7391 64.9336 -178.9324 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 764 A 736 A 1168 764 2883.2550811847 48 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= 736 RedAO= T EigKep= 1.32D-06 NBF= 736 NBsUse= 733 1.00D-06 EigRej= 8.84D-07 NBFU= 733 Berny optimization. local minimum Step number 26 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00126 0.00253 0.00597 0.00992 0.01280 0.01374 0.01477 0.01519 0.01607 0.01626 0.01708 0.01757 0.01819 0.01853 0.02113 0.02228 0.02259 0.02277 0.02326 0.02358 0.02648 0.03003 0.03625 0.04227 0.04313 0.04498 0.04597 0.04890 0.04955 0.05042 0.05174 0.05581 0.05620 0.05724 0.06011 0.06119 0.06384 0.06489 0.06759 0.06880 0.07044 0.07204 0.07519 0.07673 0.08516 0.08994 0.09619 0.10018 0.10191 0.10554 0.10590 0.10796 0.11304 0.11395 0.11565 0.12718 0.13705 0.14004 0.14990 0.15665 0.15997 0.16005 0.16011 0.16095 0.17816 0.18244 0.21191 0.22166 0.22524 0.22637 0.23731 0.23969 0.24256 0.24652 0.24790 0.24873 0.24914 0.25024 0.25040 0.25342 0.25432 0.25713 0.26690 0.26950 0.27500 0.28023 0.28660 0.30230 0.31085 0.31423 0.32219 0.32411 0.32628 0.32923 0.33417 0.33780 0.33808 0.33936 0.33984 0.34056 0.34080 0.34118 0.34284 0.34622 0.34637 0.34724 0.34792 0.34796 0.34811 0.34842 0.34885 0.35604 0.35687 0.35939 0.36101 0.39818 0.42228 0.42802 0.43360 0.44490 0.45065 0.45587 0.46314 0.46989 0.48704 0.50752 0.51742 0.56342 0.56736 0.58338 0.60360 0.60688 0.74036 0.86064 0.90063 0.95592 1.20515 -2.26003095e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A91 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 2.56025 2.55361 2.56218 2.32481 2.47266 1.90702 2.36040 2.68238 2.69573 2.68838 2.68549 2.51619 2.52216 2.90261 2.95046 2.87383 2.05901 2.90333 2.94841 2.82817 2.05958 2.06447 2.06541 2.93237 2.06303 2.06369 2.05886 2.06364 2.78049 2.64621 2.74313 2.84414 2.66112 2.62756 2.84422 2.63282 2.04789 2.07661 2.07155 2.61627 2.04343 2.85640 2.84983 2.07594 2.07591 2.07845 2.07678 2.07664 2.07546 2.06030 1.86507 1.97373 1.97062 2.07299 1.79777 1.91440 1.99617 1.91013 1.96630 1.87764 1.78626 1.89538 2.00615 1.90655 1.96766 1.89753 1.74815 1.98030 1.93349 1.97844 1.92336 1.89695 1.83739 1.90269 1.95026 1.93857 1.96112 1.87408 1.82432 1.95572 1.88404 1.96960 1.93890 1.88967 2.10021 2.15020 2.03251 2.01462 2.13963 2.12892 2.05406 2.16063 2.06828 2.11436 2.02590 2.13841 2.17678 2.03693 2.06770 2.12390 2.01828 2.14071 2.09004 2.09514 2.09788 1.90854 1.92766 1.93863 1.89442 1.90527 1.88860 2.04361 2.11714 2.12242 2.16731 1.99273 2.12304 1.86660 1.85778 1.95305 1.86573 1.96166 1.95267 1.90198 1.92113 1.91864 1.90418 1.92558 1.89233 1.90655 1.92513 1.92580 1.90270 1.91513 1.88833 1.94312 1.94032 1.87385 1.89957 1.90466 1.90157 3.11393 -0.02166 2.96463 0.88100 -1.21464 3.09896 1.01139 -1.07193 -3.04925 1.14292 -0.94248 -1.02163 1.09952 -3.10533 -0.00936 3.10700 0.03121 -3.12622 0.80076 2.91473 -1.22924 -1.23173 0.88225 3.02146 2.94048 -1.22873 0.91048 -0.45560 1.62538 -2.58916 1.57993 -2.62227 -0.55363 -2.61521 -0.53423 1.53441 -2.46932 0.69602 1.85355 -1.26430 -0.28821 2.87713 -0.84169 -2.95700 1.19589 1.17305 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2.90333 2.94839 2.82818 2.05958 2.06447 2.06541 2.93236 2.06303 2.06369 2.05887 2.06364 2.78051 2.64620 2.74315 2.84413 2.66111 2.62757 2.84421 2.63282 2.04789 2.07661 2.07156 2.61628 2.04343 2.85641 2.84983 2.07594 2.07591 2.07845 2.07678 2.07665 2.07546 2.06029 1.86505 1.97375 1.97062 2.07299 1.79778 1.91438 1.99616 1.91014 1.96630 1.87765 1.78625 1.89538 2.00615 1.90657 1.96766 1.89753 1.74815 1.98030 1.93349 1.97844 1.92337 1.89694 1.83739 1.90272 1.95025 1.93858 1.96110 1.87407 1.82432 1.95575 1.88403 1.96960 1.93890 1.88967 2.10022 2.15020 2.03250 2.01461 2.13963 2.12893 2.05406 2.16064 2.06827 2.11437 2.02591 2.13840 2.17681 2.03690 2.06769 2.12391 2.01829 2.14070 2.09004 2.09514 2.09787 1.90854 1.92768 1.93864 1.89442 1.90527 1.88859 2.04361 2.11714 2.12242 2.16731 1.99274 2.12303 1.86662 1.85779 1.95306 1.86573 1.96164 1.95264 1.90198 1.92112 1.91864 1.90418 1.92559 1.89231 1.90658 1.92513 1.92580 1.90271 1.91511 1.88832 1.94312 1.94033 1.87386 1.89956 1.90465 1.90157 3.11395 -0.02165 2.96451 0.88087 -1.21477 3.09888 1.01132 -1.07199 -3.04918 1.14297 -0.94241 -1.02165 1.09949 -3.10535 -0.00937 3.10702 0.03122 -3.12627 0.80072 2.91470 -1.22928 -1.23177 0.88220 3.02140 2.94045 -1.22876 0.91044 -0.45553 1.62548 -2.58907 1.57999 -2.62219 -0.55355 -2.61513 -0.53412 1.53451 -2.46929 0.69607 1.85357 -1.26426 -0.28820 2.87715 -0.84171 -2.95701 1.19588 1.17305 -0.94226 -3.07255 -2.98077 1.18711 -0.94319 0.55952 2.69813 -1.50586 -1.44709 0.69152 2.77072 2.72448 -1.42009 0.65910 2.52753 -0.62000 -1.82051 1.31514 0.33328 -2.81426 -0.06365 -2.19320 1.96396 -2.12060 2.03303 -0.09299 2.06286 -0.06668 -2.19270 3.11753 -0.00123 -0.04858 3.11585 -3.13396 -0.01396 0.01400 3.13400 3.10738 0.07182 -0.01121 -3.04676 1.90833 -1.16803 -1.33428 1.87255 -3.10042 0.06816 -0.02512 -3.13972 3.11964 -0.03947 0.03903 -3.12007 2.55708 -1.62205 0.43292 -0.60998 1.49407 -2.73414 -0.01936 3.12817 3.13977 0.00412 -0.01668 -3.14123 3.11895 -0.00560 1.02559 3.12635 -1.05754 -2.13145 -0.03070 2.06860 1.22089 -2.95750 -0.89239 -2.96426 -0.85946 1.20565 -0.88718 1.21762 -3.00046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001395 0.000246 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.900465e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 3 4 5 5 6 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 16 17 18 19 19 20 21 21 22 22 23 23 24 26 26 26 27 27 28 28 28 25 25 25 15 16 48 18 22 26 27 28 20 24 12 13 15 29 12 14 16 30 31 32 14 33 34 35 36 17 17 18 19 20 21 22 23 37 38 39 24 40 25 27 41 42 43 44 45 46 47 1.3548 1.3513 1.3558 1.2302 1.3085 1.0092 1.2491 1.4195 1.4265 1.4226 1.4211 1.3315 1.3347 1.536 1.5613 1.5208 1.0896 1.5364 1.5602 1.4966 1.0899 1.0925 1.093 1.5517 1.0917 1.0921 1.0895 1.092 1.4714 1.4003 1.4516 1.5051 1.4082 1.3904 1.5051 1.3932 1.0837 1.0989 1.0962 1.3845 1.0813 1.5115 1.5081 1.0985 1.0985 1.0999 1.099 1.0989 1.0983 1.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 16 22 27 20 12 12 12 13 13 15 12 12 12 14 14 16 10 10 10 11 11 31 10 10 10 14 14 33 11 11 11 13 13 35 4 4 10 5 5 11 15 15 16 6 6 17 18 18 20 9 9 19 19 19 23 7 7 7 20 20 38 21 21 24 9 9 23 1 1 1 2 2 3 7 7 7 27 27 41 8 8 8 26 26 43 8 8 8 45 45 46 5 7 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 48 26 28 24 13 15 29 15 29 29 14 16 30 16 30 30 11 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 10 17 17 11 17 17 16 18 18 17 19 19 20 21 21 19 22 22 23 37 37 20 38 39 38 39 39 24 40 40 23 25 25 2 3 24 3 24 24 27 41 42 41 42 42 26 43 44 43 44 44 45 46 47 46 47 47 106.8604 113.0864 112.9083 118.7734 103.0045 109.6873 114.372 109.4422 112.6609 107.581 102.345 108.5973 114.944 109.2374 112.7386 108.7207 100.1617 113.4629 110.7806 113.356 110.2005 108.6873 105.2746 109.0161 111.7415 111.0719 112.3639 107.377 104.5259 112.0546 107.9478 112.8499 111.0909 108.2703 120.3334 123.1972 116.4545 115.4295 122.5915 121.9781 117.6887 123.7952 118.5036 121.144 116.0756 122.5219 124.7203 116.7074 118.4704 121.6907 115.6392 122.6535 119.7503 120.0426 120.1995 109.3512 110.4469 111.0756 108.5423 109.1642 108.2088 117.0902 121.3034 121.6054 124.1776 114.1749 121.6412 106.9484 106.4429 111.9013 106.8986 112.3947 111.8797 108.9755 110.0726 109.93 109.1015 110.3275 108.4224 109.2375 110.3019 110.3403 109.0165 109.7287 108.1934 111.3323 111.1724 107.364 108.8375 109.1287 108.9521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 48 26 26 26 22 22 22 28 28 28 27 27 27 24 24 20 20 13 13 13 15 15 15 29 29 29 12 12 12 15 15 15 29 29 29 12 12 13 13 29 29 14 14 14 16 16 16 30 30 30 12 12 12 16 16 16 30 30 30 12 12 14 14 30 30 10 10 10 33 33 33 34 34 34 4 4 10 10 5 5 11 11 15 15 16 16 6 6 17 17 18 18 21 21 18 18 20 20 9 9 9 19 19 19 19 19 37 37 21 21 40 40 9 9 9 23 23 23 7 7 7 41 41 41 42 42 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 16 16 22 22 22 26 26 26 27 27 27 28 28 28 20 20 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 27 27 11 17 20 38 39 27 41 42 26 43 44 45 46 47 19 22 23 25 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 4 17 4 17 4 17 10 31 32 10 31 32 10 31 32 13 35 36 13 35 36 13 35 36 5 17 5 17 5 17 11 35 36 11 35 36 11 35 36 16 18 16 18 15 18 15 18 6 19 6 19 20 21 20 21 9 22 9 22 23 37 23 37 7 38 39 7 38 39 24 40 24 40 9 25 9 25 1 2 3 1 2 3 8 43 44 8 43 44 8 43 178.4152 -1.241 169.8606 50.4775 -69.594 177.5571 57.9487 -61.417 -174.709 65.4846 -54.0001 -58.5352 62.9977 -177.9224 -0.5363 178.0183 1.7884 -179.1194 45.88 167.0019 -70.4305 -70.5729 50.549 173.1167 168.4773 -70.4008 52.1668 -26.1037 93.1277 -148.3482 90.5235 -150.2451 -31.7209 -149.8403 -30.6089 87.9152 -141.4815 39.8792 106.2004 -72.439 -16.5131 164.8476 -48.2252 -169.4236 68.5195 67.211 -53.9874 -176.0442 -170.7849 68.0167 -54.0401 32.0544 154.5871 -86.2836 -82.9158 39.617 158.7463 156.0977 -81.3696 37.7597 144.8147 -35.5267 -104.3097 75.3489 19.0927 -161.2487 -3.6426 -125.6549 112.5323 -121.4949 116.4928 -5.32 118.1991 -3.8133 -125.626 178.6203 -0.0743 -2.7831 178.5223 -179.5608 -0.7953 0.8051 179.5707 178.0343 4.1063 -0.6503 -174.5784 109.3419 -66.9192 -76.4428 107.2961 -177.64 3.9078 -1.4396 -179.8918 178.7411 -2.2628 2.2367 -178.7671 146.4972 -92.9503 24.7922 -34.9636 85.5889 -156.6687 -1.1099 179.2305 179.8956 0.236 -0.955 -179.9821 178.7036 -0.3236 58.7854 179.1481 -60.5688 -122.0968 -1.7341 118.549 69.9458 -169.4588 -51.1358 -169.845 -49.2496 69.0734 -50.8367 69.7587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0591370978 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.7591,-2.4941,-1.193;-5.0276,-3.0331,.8738;-5.5495,-1.0597,.1985;.8724,-1.9655,-.7921;2.8852,1.3197,1.9004;.4308,1.0717,2.0105;-.3336,1.7026,-.9487;1.863,3.3702,-.2771;-2.7468,-.7698,-.5715;3.2192,-1.5766,-.9564;4.2191,.0269,.4361;4.2393,-1.4755,.174;3.63,-.4163,-1.895;4.3254,.6184,-.9887;1.8321,-1.3148,-.4149;2.8885,.3898,1.0001;1.7219,-.2307,.5608;.4693,.2021,1.1306;-.8319,-.4547,.7964;-1.5555,-.233,-.3807;-1.3961,-1.2574,1.7721;-1.0257,.6154,-1.4983;-2.6379,-1.8361,1.5571;-3.2667,-1.5506,.3633;-4.653,-2.0454,.0581;.3812,2.4527,-1.9037;.9103,3.7036,-1.2552;2.2698,4.4804,.4816;3.219,-2.5413,-1.4636;5.0081,.3809,1.0998;3.9862,-2.0745,1.0508;5.2282,-1.785,-.1694;4.3191,-.7952,-2.6499;2.7777,.0028,-2.4322;3.8848,1.6125,-1.0597;5.3809,.7182,-1.2427;-.8692,-1.4463,2.6988;-.3728,.0037,-2.1373;-1.8632,.9441,-2.1255;-3.0839,-2.4685,2.311;-.2701,2.7524,-2.735;1.1999,1.8587,-2.3343;1.3494,4.3391,-2.0367;.0766,4.2698,-.8163;2.692,5.2772,-.1422;1.4413,4.9076,1.0589;3.0396,4.152,1.1791;1.9232,1.4713,2.1678; 0.000000 2.152740 0.000000 2.149051 2.150061 0.000000 5.670413 6.222918 6.560632 0.000000 9.085670 9.089176 8.927565 4.700430 0.000000 7.064850 6.923541 6.602241 4.156246 2.469347 0.000000 6.103867 6.912483 6.012635 3.864492 4.315642 3.120793 0.000000 8.892777 9.476711 8.648433 5.451318 3.160890 3.545128 2.838490 0.000000 2.721898 3.523253 2.920923 3.817964 6.495821 4.489414 3.475470 6.202993 0.000000 8.034365 8.572075 8.859472 2.384493 4.081821 4.857029 4.834844 5.174120 6.032590 0.000000 9.466650 9.749690 9.831670 4.083999 2.365295 4.233342 5.045073 4.151799 7.083339 2.347369 0.000000 9.158424 9.422876 9.797590 3.536868 3.553513 4.936144 5.680860 5.415835 7.061081 1.525908 1.525287 0.000000 8.671048 9.458745 9.437130 3.349751 4.239549 5.263276 4.593012 4.480827 6.522304 1.547892 2.444939 2.402835 0.000000 9.605061 10.211798 10.086532 4.317249 3.303513 4.936465 4.783645 3.760595 7.219217 2.458193 1.546434 2.396627 1.541280 0.000000 6.740962 7.188142 7.411436 1.219384 3.662006 3.679898 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5.324814 4.802014 2.088859 8.270064 6.497241 5.109698 6.539719 5.523949 4.508037 6.328910 4.761589 5.426608 5.658282 6.829321 7.027863 8.008977 6.154522 9.166803 9.217605 10.582676 4.059784 2.646424 1.098912 7.505519 5.190066 7.222278 7.058132 6.226157 5.245402 3.447263 4.899980 8.157408 6.354130 6.676424 10.105575 4.698967 4.286842 2.492316 2.938666 0.000000 10.268871 10.470322 9.714437 6.850834 3.531073 4.040805 4.239332 2.086428 7.434072 6.560704 5.117062 6.534262 5.967112 5.005216 6.043781 4.304321 4.850459 4.686626 5.844296 6.219117 6.871877 5.650289 8.038320 8.224970 9.607008 4.019792 2.677994 1.098284 7.610935 5.197654 6.979315 7.256122 6.870447 5.697272 4.063158 5.633679 6.938354 6.099761 6.213446 8.903395 4.747803 4.539283 3.131270 2.431186 1.786960 0.000000 10.675271 10.964375 10.457393 6.426299 2.700995 4.277605 4.741890 2.032976 7.911383 5.548914 3.759308 5.272616 4.883752 3.633866 5.403637 3.377443 4.331788 4.687223 6.068070 6.600070 7.097897 6.040620 8.383027 8.676335 10.134735 4.422204 3.288856 1.090261 6.624077 3.665191 5.817050 5.836198 5.695841 4.894278 2.780581 4.082496 7.049056 6.203697 6.797480 9.237461 5.339500 4.519170 3.641510 3.600962 1.783674 1.781203 0.000000 8.534510 8.440617 8.348624 4.700915 1.009151 1.587864 3.895318 3.133119 5.932835 4.576525 3.225511 4.273066 4.815403 4.081069 3.822554 1.869885 2.365264 2.223066 3.674313 4.691285 4.359787 4.841305 5.725822 6.337830 7.841370 4.528019 4.167968 3.377759 5.584570 3.425708 4.279041 5.220118 5.864747 4.899577 3.801643 4.940083 4.098782 5.154645 5.793284 6.443551 5.560883 4.715385 5.114519 4.243012 4.466996 3.347799 3.057109 0.000000 C19H20F3NO5 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3816,-.5817,-1.4083;-5.9919,-.7711,.6703;-5.682,1.1974,-.2007;-.0315,-1.7819,-1.1563;3.013,-.2003,2.1153;.639,.5777,2.2548;.3298,1.9131,-.601;3.1389,2.1121,.0374;-2.9262,.5626,-.5661;2.2644,-2.444,-1.2384;3.7541,-1.6942,.4262;3.1504,-2.9998,-.1136;3.2064,-1.4281,-1.9583;4.227,-.9809,-.8783;1.0815,-1.6999,-.6385;2.6626,-.8899,1.06;1.3592,-.8756,.5483;.3566,-.076,1.2285;-1.0946,-.0875,.8298;-1.6226,.575,-.2951;-1.9728,-.742,1.6864;-.7587,1.3104,-1.2841;-3.3344,-.7687,1.3922;-3.7454,-.1059,.2484;-5.198,-.0687,-.1679;1.3226,2.4359,-1.4819;2.3999,3.1042,-.6652;4.0999,2.6644,.9267;1.8683,-3.2011,-1.9145;4.5581,-1.8244,1.1504;2.595,-3.5639,.6392;3.9377,-3.6397,-.5204;3.7074,-1.9329,-2.7866;2.6498,-.5873,-2.3775;4.2709,.1013,-.76;5.2309,-1.3406,-1.1135;-1.5962,-1.243,2.5704;-.3929,.5917,-2.0306;-1.3649,2.0631,-1.8015;-4.0379,-1.2808,2.0342;.874,3.1755,-2.1591;1.7503,1.6252,-2.0874;3.0622,3.668,-1.3384;1.9446,3.8127,.0408;4.8172,3.3036,.3933;3.6164,3.2558,1.7158;4.6349,1.8324,1.3853;2.1951,.3072,2.4182; 0.3351413 0.1042381 0.0957114 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= 759 759 759 759 759 MxSgAt= 48 MxSgA2= 48. 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= 736 RedAO= T EigKep= 1.28D-06 NBF= 736 NBsUse= 733 1.00D-06 EigRej= 8.96D-07 NBFU= 733 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= 759 759 759 759 759 MxSgAt= 48 MxSgA2= 48. 1 3.93899204e+00 -3.46392094e-01 -6.92850503e-02 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 9 9 9 8 8 8 8 8 7 6 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 -0.002365241 -0.006094592 -0.014577456 -0.004693837 -0.012039371 0.009444267 -0.012513634 0.011907404 0.001016745 -0.012174115 -0.009574015 -0.006906319 0.004790325 0.009614470 0.008704013 -0.002815592 0.011639408 0.012350779 0.001442228 0.003954611 0.006570341 0.003716456 -0.007381775 0.000962186 -0.006726822 0.002212352 -0.009741697 0.000090048 -0.005960812 -0.003283077 0.003342863 0.002278224 0.004733839 0.004651075 -0.005509987 0.003143818 -0.000338144 0.001410530 -0.007286239 0.002957366 0.006302253 -0.003344458 0.008382609 0.005418026 0.003457314 0.003534579 -0.005020160 -0.004565986 -0.002630100 0.000259289 0.000566344 0.000160465 -0.009421136 -0.006750718 0.000760124 0.000784649 0.001102211 0.004550047 0.003014873 -0.001539907 0.001683692 -0.001905890 0.004900627 -0.005981843 -0.007203437 -0.006151573 -0.001100010 -0.003073436 0.005069812 0.000530289 -0.002641047 0.003220950 0.012130223 0.002846841 0.002746048 0.004760312 0.005105362 -0.007674016 -0.006656359 0.003259141 -0.007210911 0.004603968 0.007567109 0.007373756 -0.001639415 -0.000097752 0.000295029 -0.001062984 0.000657436 0.000739989 -0.000976992 -0.000114947 0.000646698 0.001090475 -0.000039488 -0.000853756 0.001000700 -0.000820263 -0.000693158 -0.001196541 0.000089511 0.000277038 -0.001047758 0.000738659 0.000590813 0.001520835 -0.000508831 -0.000165082 0.000945545 0.000474654 0.000570367 0.002203602 -0.000421396 0.001036663 -0.000554044 0.001087517 0.000551067 -0.001865842 -0.000750248 -0.000421875 -0.002081785 -0.000246937 -0.000245037 0.000790887 -0.001003114 0.001917537 0.002224497 0.000634544 -0.000581969 -0.000515411 -0.000958970 0.001921110 0.000712697 0.000668684 -0.002654134 -0.002376840 -0.000376274 0.000526542 0.000863557 -0.001939171 0.000582291 -0.002126153 0.001177504 -0.000370826 0.014577456 0.004761151 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1466.95344392578 -1466.95344536163 -0.000001435848 -1466.95344536220 -0.000000000570 -1466.95344537615 -0.000000013946 -1466.95344537751 -0.000000001360 -1466.95344537764 -0.000000000131 -1466.95344537786 -0.000000000221 -1466.95344537806 -0.000000000197 -1466.95344537787 0.000000000183 -1466.95344538 9 1.461420854090e+03 -9.194212802101e+03 3.389022381579e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414395770 LenY= 1413811310 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) PT196993.800S 2024-09-12T00:13:43.000 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 48 F F F O O O O O N C 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 -0.109715 -0.138723 -0.102157 -0.295984 -0.167723 -0.243971 -0.022261 -0.214213 0.019215 0.387106 0.457844 -0.891102 -0.461038 -0.297541 -0.980585 -0.662687 1.195658 -0.168171 0.601694 -0.398202 -0.231618 -0.142137 -0.089428 -0.909361 1.026924 -0.135552 -0.286986 -0.298870 0.172232 0.186257 0.167728 0.177777 0.174031 0.164664 0.174481 0.173660 0.171119 0.186401 0.185117 0.181597 0.170499 0.160197 0.170845 0.164543 0.146662 0.151972 0.167745 0.312058 -0.00000 -24.72445 -24.71996 -24.71987 -19.17931 -19.13633 -19.13482 -19.12811 -19.11199 -14.33470 -10.43779 -10.28899 -10.28510 -10.26659 -10.24233 -10.23768 -10.22369 -10.21805 -10.21501 -10.21114 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2.14516 2.16026 2.16162 2.17056 2.17613 2.19755 2.20133 2.21236 2.21818 2.21855 2.24381 2.24685 2.25087 2.26118 2.26860 2.27546 2.29686 2.31802 2.33945 2.34655 2.35725 2.36910 2.38019 2.40405 2.41930 2.45668 2.46023 2.47721 2.48695 2.49603 2.50094 2.50400 2.51801 2.52939 2.53334 2.54187 2.55090 2.55840 2.56471 2.57831 2.58801 2.60091 2.62137 2.62545 2.63428 2.63856 2.64896 2.66079 2.66978 2.69104 2.70024 2.70414 2.72444 2.73732 2.74348 2.75194 2.75745 2.76309 2.78687 2.79239 2.79537 2.80559 2.81163 2.81836 2.83435 2.84734 2.84922 2.86418 2.86484 2.87609 2.89336 2.89728 2.90924 2.91360 2.91814 2.92032 2.92552 2.93906 2.94832 2.95599 2.97449 2.98199 2.98465 2.99121 3.00559 3.00943 3.02798 3.05169 3.06316 3.06800 3.08317 3.09176 3.09278 3.10090 3.10520 3.12053 3.13914 3.16690 3.17169 3.18984 3.20443 3.21918 3.22299 3.24425 3.24638 3.26044 3.27207 3.27667 3.28290 3.30047 3.31894 3.33984 3.35050 3.36230 3.37598 3.38211 3.40733 3.43104 3.45102 3.47888 3.51576 3.53091 3.58180 3.60165 3.61637 3.65016 3.68733 3.70326 3.72027 3.73872 3.74204 3.76236 3.76549 3.77791 3.77956 3.78398 3.80744 3.83222 3.83444 3.84491 3.86391 3.87844 3.89224 3.89719 3.91181 3.92083 3.96680 3.97534 3.98362 4.00068 4.03932 4.07384 4.08343 4.11805 4.13110 4.13572 4.14299 4.15978 4.16243 4.16679 4.19130 4.19843 4.28309 4.29842 4.31126 4.31299 4.33064 4.42082 4.44293 4.46690 4.53628 4.70818 4.89280 4.92837 5.08307 5.09502 5.14324 5.15459 5.20064 5.25973 5.29246 5.29549 5.46844 5.48708 5.51585 5.67252 5.72286 5.74146 5.81912 5.85238 6.30331 6.33471 6.35654 6.37504 6.38599 6.42295 6.46964 6.71212 6.75086 23.51409 23.68080 23.75371 23.84140 23.85073 23.86298 23.87897 23.88230 23.91526 23.92559 23.94441 23.94991 23.96605 24.00259 24.00445 24.04367 24.06861 24.08287 24.13918 35.68940 49.94825 49.96307 49.98031 50.03804 50.04737 66.74354 66.75887 66.82810 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 48 F F F O O O O O N C 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 -0.111162 -0.152449 -0.108690 -0.288467 -0.162316 -0.265595 -0.042821 -0.198934 0.040591 0.382626 0.501699 -0.883037 -0.467397 -0.321873 -1.067675 -0.597642 1.291415 -0.249722 0.695974 -0.549705 -0.268258 -0.078458 -0.080210 -0.859729 0.974865 -0.109775 -0.296115 -0.328747 0.172582 0.185602 0.168605 0.177410 0.174478 0.167058 0.174944 0.172442 0.175752 0.191469 0.187475 0.184017 0.173065 0.162357 0.175601 0.164830 0.150587 0.160532 0.173669 0.309129 -0.00000 4.08399129e+00 -3.65235205e-01 7.50303108e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.3805 -0.9283 0.1907 10.4236 -165.6537 -148.3063 -160.8165 1.4770 -16.9243 -11.1875 -7.3949 9.9525 -2.5577 1.4770 -16.9243 -11.1875 182.8214 36.5757 -10.1603 46.5129 -26.6657 29.1677 -17.7592 4.3307 -5.4946 16.9625 -10376.9606 -2533.0842 -1527.7117 65.3949 -133.5092 80.9087 -33.6538 -20.8730 -40.7458 -1912.6920 -1877.1539 -659.4864 21.9713 -16.8903 33.5725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1466.9534454 2.965E-9 4.518E-6 -3.6373463,1.8250148,1.8123315,-4.9924512,-7.3486774,-13.5706424 C01 [X(C19H20F3N1O5)] 3.8624754 1.3778547 -0.0284902 0.000004814 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5466,-2.9806,-1.1262;-5.0827,-3.0798,.979;-5.5938,-1.3221,-.1952;.8087,-1.7987,-.9009;2.825,1.3913,1.9684;.3394,1.1259,2.0788;-.4142,1.7503,-.9339;2.0386,3.193,-.4432;-2.8142,-.8053,-.5656;3.1734,-1.453,-.9695;4.1682,.0962,.5012;4.1775,-1.4087,.1921;3.6286,-.2637,-1.8729;4.3394,.7287,-.9148;1.7716,-1.183,-.4454;2.8234,.4633,1.0458;1.6473,-.1441,.589;.384,.263,1.1769;-.9191,-.4112,.8414;-1.642,-.2114,-.3505;-1.4703,-1.2288,1.8217;-1.1336,.6521,-1.4736;-2.6885,-1.8632,1.5882;-3.3047,-1.6175,.373;-4.6287,-2.2514,.0127;.2966,2.4935,-1.9225;.9748,3.6666,-1.2605;2.6571,4.2252,.3127;3.1475,-2.4013,-1.5055;4.9324,.4257,1.2049;3.8852,-2.0275,1.0436;5.1708,-1.7192,-.1419;4.3176,-.6375,-2.6327;2.7852,.1941,-2.3943;3.9262,1.7355,-.9659;5.4083,.786,-1.1308;-.9452,-1.3841,2.7569;-.4809,.0433,-2.1146;-1.9825,.995,-2.0765;-3.1339,-2.5141,2.328;-.399,2.8651,-2.6873;1.0397,1.8498,-2.4125;1.3621,4.3419,-2.0375;.246,4.2229,-.6546;3.0591,5.0127,-.3399;1.949,4.6778,1.0198;3.476,3.7726,.8724;1.8618,1.5542,2.2213; Gaussian 16 GINC-CIBELES23 ALCAMI Optimization bicyclopyrone CONF797 octanol EM64L-G16RevC.01 138 C1[X(C19H20F3NO5)] 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5466,-2.9806,-1.1262;-5.0827,-3.0798,.979;-5.5938,-1.3221,-.1952;.8087,-1.7987,-.9009;2.825,1.3913,1.9684;.3394,1.1259,2.0788;-.4142,1.7503,-.9339;2.0386,3.193,-.4432;-2.8142,-.8053,-.5656;3.1734,-1.453,-.9695;4.1682,.0962,.5012;4.1775,-1.4087,.1921;3.6286,-.2637,-1.8729;4.3394,.7287,-.9148;1.7716,-1.183,-.4454;2.8234,.4633,1.0458;1.6473,-.1441,.589;.384,.263,1.1769;-.9191,-.4112,.8414;-1.642,-.2114,-.3505;-1.4703,-1.2288,1.8217;-1.1336,.6521,-1.4736;-2.6885,-1.8632,1.5882;-3.3047,-1.6175,.373;-4.6287,-2.2514,.0127;.2966,2.4935,-1.9225;.9748,3.6666,-1.2605;2.6571,4.2252,.3127;3.1475,-2.4013,-1.5055;4.9324,.4257,1.2049;3.8852,-2.0275,1.0436;5.1708,-1.7192,-.1419;4.3176,-.6375,-2.6327;2.7852,.1941,-2.3943;3.9262,1.7355,-.9659;5.4083,.786,-1.1308;-.9452,-1.3841,2.7569;-.4809,.0433,-2.1146;-1.9825,.995,-2.0765;-3.1339,-2.5141,2.328;-.399,2.8651,-2.6873;1.0397,1.8498,-2.4125;1.3621,4.3419,-2.0375;.246,4.2229,-.6546;3.0591,5.0127,-.3399;1.949,4.6778,1.0198;3.476,3.7726,.8724;1.8618,1.5542,2.2213; Optimization bicyclopyrone CONF797 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 48 19 19 19 16 16 16 16 16 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 R50 1 2 3 4 5 5 6 7 7 8 8 9 9 10 10 10 10 11 11 11 11 12 12 13 13 13 14 14 15 16 17 18 19 19 20 21 21 22 22 23 23 24 26 26 26 27 27 28 28 28 25 25 25 15 16 48 18 22 26 27 28 20 24 12 13 15 29 12 14 16 30 31 32 14 33 34 35 36 17 17 18 19 20 21 22 23 37 38 39 24 40 25 27 41 42 43 44 45 46 47 1.3548 1.3513 1.3558 1.2302 1.3085 1.0092 1.2491 1.4195 1.4265 1.4226 1.4211 1.3315 1.3347 1.536 1.5613 1.5208 1.0896 1.5364 1.5602 1.4966 1.0899 1.0925 1.093 1.5517 1.0917 1.0921 1.0895 1.092 1.4714 1.4003 1.4516 1.5051 1.4082 1.3904 1.5051 1.3932 1.0837 1.0989 1.0962 1.3845 1.0813 1.5115 1.5081 1.0985 1.0985 1.0999 1.099 1.0989 1.0983 1.0903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A91 16 22 27 20 12 12 12 13 13 15 12 12 12 14 14 16 10 10 10 11 11 31 10 10 10 14 14 33 11 11 11 13 13 35 4 4 10 5 5 11 15 15 16 6 6 17 18 18 20 9 9 19 19 19 23 7 7 7 20 20 38 21 21 24 9 9 23 1 1 1 2 2 3 7 7 7 27 27 41 8 8 8 26 26 43 8 8 8 45 45 46 5 7 8 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 48 26 28 24 13 15 29 15 29 29 14 16 30 16 30 30 11 31 32 31 32 32 14 33 34 33 34 34 13 35 36 35 36 36 10 17 17 11 17 17 16 18 18 17 19 19 20 21 21 19 22 22 23 37 37 20 38 39 38 39 39 24 40 40 23 25 25 2 3 24 3 24 24 27 41 42 41 42 42 26 43 44 43 44 44 45 46 47 46 47 47 106.8604 113.0864 112.9083 118.7734 103.0045 109.6873 114.372 109.4422 112.6609 107.581 102.345 108.5973 114.944 109.2374 112.7386 108.7207 100.1617 113.4629 110.7806 113.356 110.2005 108.6873 105.2746 109.0161 111.7415 111.0719 112.3639 107.377 104.5259 112.0546 107.9478 112.8499 111.0909 108.2703 120.3334 123.1972 116.4545 115.4295 122.5915 121.9781 117.6887 123.7952 118.5036 121.144 116.0756 122.5219 124.7203 116.7074 118.4704 121.6907 115.6392 122.6535 119.7503 120.0426 120.1995 109.3512 110.4469 111.0756 108.5423 109.1642 108.2088 117.0902 121.3034 121.6054 124.1776 114.1749 121.6412 106.9484 106.4429 111.9013 106.8986 112.3947 111.8797 108.9755 110.0726 109.93 109.1015 110.3275 108.4224 109.2375 110.3019 110.3403 109.0165 109.7287 108.1934 111.3323 111.1724 107.364 108.8375 109.1287 108.9521 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 48 26 26 26 22 22 22 28 28 28 27 27 27 24 24 20 20 13 13 13 15 15 15 29 29 29 12 12 12 15 15 15 29 29 29 12 12 13 13 29 29 14 14 14 16 16 16 30 30 30 12 12 12 16 16 16 30 30 30 12 12 14 14 30 30 10 10 10 33 33 33 34 34 34 4 4 10 10 5 5 11 11 15 15 16 16 6 6 17 17 18 18 21 21 18 18 20 20 9 9 9 19 19 19 19 19 37 37 21 21 40 40 9 9 9 23 23 23 7 7 7 41 41 41 42 42 42 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 16 16 22 22 22 26 26 26 27 27 27 28 28 28 20 20 24 24 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 27 27 27 27 27 27 27 27 27 11 17 20 38 39 27 41 42 26 43 44 45 46 47 19 22 23 25 11 31 32 11 31 32 11 31 32 14 33 34 14 33 34 14 33 34 4 17 4 17 4 17 10 31 32 10 31 32 10 31 32 13 35 36 13 35 36 13 35 36 5 17 5 17 5 17 11 35 36 11 35 36 11 35 36 16 18 16 18 15 18 15 18 6 19 6 19 20 21 20 21 9 22 9 22 23 37 23 37 7 38 39 7 38 39 24 40 24 40 9 25 9 25 1 2 3 1 2 3 8 43 44 8 43 44 8 43 44 178.4152 -1.241 169.8606 50.4775 -69.594 177.5571 57.9487 -61.417 -174.709 65.4846 -54.0001 -58.5352 62.9977 -177.9224 -0.5363 178.0183 1.7884 -179.1194 45.88 167.0019 -70.4305 -70.5729 50.549 173.1167 168.4773 -70.4008 52.1668 -26.1037 93.1277 -148.3482 90.5235 -150.2451 -31.7209 -149.8403 -30.6089 87.9152 -141.4815 39.8792 106.2004 -72.439 -16.5131 164.8476 -48.2252 -169.4236 68.5195 67.211 -53.9874 -176.0442 -170.7849 68.0167 -54.0401 32.0544 154.5871 -86.2836 -82.9158 39.617 158.7463 156.0977 -81.3696 37.7597 144.8147 -35.5267 -104.3097 75.3489 19.0927 -161.2487 -3.6426 -125.6549 112.5323 -121.4949 116.4928 -5.32 118.1991 -3.8133 -125.626 178.6203 -0.0743 -2.7831 178.5223 -179.5608 -0.7953 0.8051 179.5707 178.0343 4.1063 -0.6503 -174.5784 109.3419 -66.9192 -76.4428 107.2961 -177.64 3.9078 -1.4396 -179.8918 178.7411 -2.2628 2.2367 -178.7671 146.4972 -92.9503 24.7922 -34.9636 85.5889 -156.6687 -1.1099 179.2305 179.8956 0.236 -0.955 -179.9821 178.7036 -0.3236 58.7854 179.1481 -60.5688 -122.0968 -1.7341 118.549 69.9458 -169.4588 -51.1358 -169.845 -49.2496 69.0734 -50.8367 69.7587 -171.9183 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00068 0.00090 0.00157 0.00323 0.00441 0.00514 0.00588 0.00714 0.00790 0.01127 0.01238 0.01402 0.01623 0.01639 0.01873 0.01929 0.02058 0.02232 0.02326 0.02391 0.02722 0.02805 0.02854 0.03291 0.03777 0.03829 0.03865 0.03953 0.04063 0.04094 0.04221 0.04534 0.04719 0.04777 0.04916 0.05684 0.05759 0.05956 0.06035 0.06083 0.06492 0.06579 0.06750 0.06861 0.07043 0.07616 0.08537 0.08606 0.08708 0.09028 0.09056 0.10028 0.10236 0.10569 0.11262 0.11314 0.12068 0.12195 0.12444 0.12541 0.13053 0.13623 0.13768 0.15057 0.16080 0.17619 0.18155 0.18597 0.18891 0.18954 0.19017 0.19700 0.19769 0.20332 0.20426 0.21042 0.21217 0.21288 0.21818 0.22741 0.22787 0.22998 0.23511 0.23536 0.23881 0.24296 0.24494 0.24906 0.25410 0.26114 0.26465 0.27617 0.28640 0.29522 0.30008 0.30758 0.31057 0.31122 0.31643 0.31794 0.31806 0.31874 0.32091 0.32311 0.32585 0.32909 0.33099 0.33164 0.33237 0.33389 0.33819 0.33870 0.33977 0.34047 0.34134 0.34215 0.35325 0.35847 0.36055 0.36210 0.36427 0.37092 0.38036 0.39305 0.39635 0.42198 0.44243 0.46718 0.48361 0.49608 0.50422 0.50604 0.55482 0.58782 0.66649 0.74531 0.91634 1.02930 Angle between quadratic step and forces= 80.54 degrees. 1 2 0.00029834 0.00000008 0.00000008 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 R50 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 A91 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 2.56025 2.55361 2.56218 2.32481 2.47266 1.90702 2.36040 2.68238 2.69573 2.68838 2.68549 2.51619 2.52216 2.90261 2.95046 2.87383 2.05901 2.90333 2.94841 2.82817 2.05958 2.06447 2.06541 2.93237 2.06303 2.06369 2.05886 2.06364 2.78049 2.64621 2.74313 2.84414 2.66112 2.62756 2.84422 2.63282 2.04789 2.07661 2.07155 2.61627 2.04343 2.85640 2.84983 2.07594 2.07591 2.07845 2.07678 2.07664 2.07546 2.06030 1.86507 1.97373 1.97062 2.07299 1.79777 1.91440 1.99617 1.91013 1.96630 1.87764 1.78626 1.89538 2.00615 1.90655 1.96766 1.89753 1.74815 1.98030 1.93349 1.97844 1.92336 1.89695 1.83739 1.90269 1.95026 1.93857 1.96112 1.87408 1.82432 1.95572 1.88404 1.96960 1.93890 1.88967 2.10021 2.15020 2.03251 2.01462 2.13963 2.12892 2.05406 2.16063 2.06828 2.11436 2.02590 2.13841 2.17678 2.03693 2.06770 2.12390 2.01828 2.14071 2.09004 2.09514 2.09788 1.90854 1.92766 1.93863 1.89442 1.90527 1.88860 2.04361 2.11714 2.12242 2.16731 1.99273 2.12304 1.86660 1.85778 1.95305 1.86573 1.96166 1.95267 1.90198 1.92113 1.91864 1.90418 1.92558 1.89233 1.90655 1.92513 1.92580 1.90270 1.91513 1.88833 1.94312 1.94032 1.87385 1.89957 1.90466 1.90157 3.11393 -0.02166 2.96463 0.88100 -1.21464 3.09896 1.01139 -1.07193 -3.04925 1.14292 -0.94248 -1.02163 1.09952 -3.10533 -0.00936 3.10700 0.03121 -3.12622 0.80076 2.91473 -1.22924 -1.23173 0.88225 3.02146 2.94048 -1.22873 0.91048 -0.45560 1.62538 -2.58916 1.57993 -2.62227 -0.55363 -2.61521 -0.53423 1.53441 -2.46932 0.69602 1.85355 -1.26430 -0.28821 2.87713 -0.84169 -2.95700 1.19589 1.17305 -0.94226 -3.07255 -2.98076 1.18712 -0.94318 0.55945 2.69805 -1.50593 -1.44715 0.69145 2.77065 2.72442 -1.42017 0.65903 2.52749 -0.62006 -1.82055 1.31509 0.33323 -2.81432 -0.06357 -2.19309 1.96406 -2.12049 2.03318 -0.09285 2.06296 -0.06655 -2.19259 3.11751 -0.00130 -0.04857 3.11580 -3.13393 -0.01388 0.01405 3.13410 3.10729 0.07167 -0.01135 -3.04697 1.90838 -1.16796 -1.33418 1.87267 -3.10040 0.06820 -0.02513 -3.13970 3.11962 -0.03949 0.03904 -3.12008 2.55686 -1.62229 0.43270 -0.61023 1.49381 -2.73438 -0.01937 3.12816 3.13977 0.00412 -0.01667 -3.14128 3.11897 -0.00565 1.02600 3.12672 -1.05712 -2.13099 -0.03027 2.06907 1.22078 -2.95761 -0.89249 -2.96435 -0.85957 1.20556 -0.88727 1.21752 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0.00016 0.00014 2.56020 2.55361 2.56223 2.32480 2.47267 1.90702 2.36040 2.68235 2.69572 2.68839 2.68547 2.51618 2.52215 2.90263 2.95046 2.87385 2.05901 2.90333 2.94838 2.82818 2.05958 2.06447 2.06541 2.93237 2.06303 2.06369 2.05887 2.06364 2.78052 2.64620 2.74316 2.84413 2.66111 2.62758 2.84422 2.63282 2.04789 2.07661 2.07156 2.61628 2.04343 2.85642 2.84983 2.07594 2.07591 2.07845 2.07678 2.07665 2.07546 2.06029 1.86505 1.97374 1.97062 2.07299 1.79778 1.91436 1.99615 1.91017 1.96631 1.87765 1.78626 1.89538 2.00615 1.90657 1.96767 1.89752 1.74814 1.98030 1.93349 1.97844 1.92337 1.89695 1.83739 1.90272 1.95026 1.93858 1.96110 1.87406 1.82432 1.95575 1.88404 1.96960 1.93890 1.88966 2.10023 2.15020 2.03249 2.01461 2.13963 2.12893 2.05406 2.16064 2.06827 2.11437 2.02590 2.13840 2.17681 2.03690 2.06769 2.12391 2.01830 2.14068 2.09004 2.09514 2.09788 1.90855 1.92768 1.93865 1.89441 1.90527 1.88858 2.04361 2.11714 2.12242 2.16731 1.99274 2.12302 1.86663 1.85779 1.95308 1.86572 1.96164 1.95263 1.90199 1.92113 1.91864 1.90418 1.92559 1.89230 1.90658 1.92513 1.92580 1.90271 1.91511 1.88832 1.94312 1.94034 1.87387 1.89956 1.90464 1.90157 3.11396 -0.02166 2.96441 0.88078 -1.21486 3.09904 1.01147 -1.07182 -3.04915 1.14299 -0.94239 -1.02164 1.09951 -3.10533 -0.00938 3.10700 0.03122 -3.12632 0.80071 2.91469 -1.22930 -1.23181 0.88216 3.02136 2.94044 -1.22877 0.91043 -0.45552 1.62550 -2.58906 1.57999 -2.62218 -0.55355 -2.61512 -0.53410 1.53453 -2.46922 0.69613 1.85363 -1.26421 -0.28815 2.87719 -0.84171 -2.95701 1.19588 1.17305 -0.94225 -3.07255 -2.98078 1.18710 -0.94320 0.55953 2.69814 -1.50585 -1.44708 0.69153 2.77073 2.72449 -1.42008 0.65912 2.52754 -0.61999 -1.82050 1.31516 0.33329 -2.81424 -0.06367 -2.19322 1.96396 -2.12062 2.03301 -0.09300 2.06286 -0.06669 -2.19270 3.11746 -0.00126 -0.04863 3.11584 -3.13394 -0.01398 0.01402 3.13398 3.10738 0.07182 -0.01117 -3.04673 1.90829 -1.16804 -1.33432 1.87253 -3.10038 0.06822 -0.02510 -3.13969 3.11961 -0.03950 0.03902 -3.12008 2.55691 -1.62222 0.43274 -0.61016 1.49389 -2.73434 -0.01937 3.12818 3.13976 0.00412 -0.01667 -3.14117 3.11895 -0.00555 1.02532 3.12609 -1.05781 -2.13177 -0.03100 2.06828 1.22094 -2.95744 -0.89233 -2.96419 -0.85939 1.20572 -0.88713 1.21768 -3.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002307 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.832636e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 736 A 736 1168 764 104 104 2876.8743033641 48 48 48 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 -0.0607805340 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.174622 0.000000 2.171129 2.174746 0.000000 5.488866 6.315430 6.458952 0.000000 9.112114 9.137951 9.106111 4.740619 0.000000 7.142065 6.949654 6.809418 4.201435 2.502171 0.000000 6.284536 6.984576 6.067468 3.753915 4.363995 3.167682 0.000000 9.052311 9.596022 8.871381 5.161267 3.111366 3.677048 2.887573 0.000000 2.836855 3.564535 2.851494 3.771550 6.560966 4.546184 3.525098 6.288868 0.000000 7.871299 8.637554 8.802360 2.390805 4.103882 4.896367 4.809701 4.811437 6.036033 0.000000 9.384187 9.792600 9.889077 4.103926 2.373539 4.267147 5.078719 3.875192 7.120655 2.356356 0.000000 8.962078 9.442656 9.779392 3.563009 3.581063 4.971403 5.685990 5.114115 7.058421 1.535995 1.536375 0.000000 8.647130 9.589074 9.433310 3.354460 4.259019 5.325890 4.613189 4.064530 6.596258 1.561315 2.461043 2.424107 0.000000 9.631458 10.337692 10.168235 4.342044 3.323388 5.011932 4.862172 3.404277 7.324499 2.474298 1.560230 2.412417 1.551745 0.000000 6.604106 7.253159 7.370963 1.230238 3.682793 3.708642 3.690560 4.384125 4.602809 1.520767 2.876856 2.499175 2.516167 3.235528 0.000000 8.419944 8.664017 8.693571 3.600703 1.308478 2.770605 4.007204 3.206960 5.999016 2.802884 1.496601 2.463098 3.113768 2.492558 2.457765 0.000000 7.025107 7.352798 7.378118 2.379203 2.376320 2.354320 3.187071 3.514916 4.655608 2.543880 2.533861 2.856378 3.162379 3.204808 1.471373 1.400315 0.000000 6.335274 6.410807 6.334797 2.957670 2.803251 1.249071 2.702652 3.734601 3.795458 3.915652 3.847666 4.260882 4.483905 4.498593 2.578395 2.451142 1.451603 0.000000 4.861249 4.947332 4.874142 2.818867 4.305550 2.340517 2.842246 4.836133 2.392905 4.594945 5.123863 5.233761 5.298131 5.660004 3.080809 3.848788 2.592578 1.505052 0.000000 4.087421 4.672711 4.107921 2.971259 5.282055 3.408272 2.386628 5.014468 1.331508 5.011267 5.880314 5.966095 5.486235 6.081052 3.550394 4.727036 3.421479 2.581190 1.408205 0.000000 4.606780 4.145613 4.591350 3.595947 5.033496 2.980937 4.193272 6.082289 2.772121 5.422615 5.940682 5.880927 6.370180 6.713613 3.956190 4.679842 3.523526 2.465680 1.390446 2.404826 0.000000 4.996597 5.961373 5.042360 3.179181 5.297565 3.874792 1.419454 4.192893 2.402610 4.820392 5.684867 5.935419 4.865838 5.502005 3.586746 4.694806 3.552684 3.078854 2.556465 1.505094 3.809200 0.000000 3.474059 2.753815 3.451720 4.293105 6.413697 4.283001 4.958936 7.213697 2.402950 6.408811 7.213578 7.021277 7.378577 7.897793 4.948844 6.007358 4.770021 3.759028 2.407694 2.753653 1.393228 4.256682 0.000000 2.376565 2.380582 2.377089 4.309935 7.012193 4.869861 4.626524 7.235812 1.334672 6.617763 7.667888 7.487244 7.412563 8.099050 5.160093 6.506576 5.170994 4.217633 2.713897 2.294579 2.369526 3.643407 1.384473 0.000000 1.354825 1.351312 1.355849 5.532216 8.523601 6.352756 5.888283 8.619854 2.391329 7.904141 9.117849 8.848244 8.699938 9.495698 6.504983 7.998183 6.645363 5.727514 4.223027 3.635123 3.780689 4.780719 2.529260 1.511541 0.000000 7.352343 8.271507 7.227708 4.441750 4.769357 4.228806 1.426520 2.389960 4.732843 4.975884 5.158530 5.895774 4.325119 4.524878 4.227771 4.395190 3.884451 3.819541 4.189765 3.680449 5.567451 2.374405 6.341708 5.927794 7.107607 0.000000 8.642314 9.339347 8.316815 5.479630 4.361927 4.243847 2.389196 1.422632 5.902263 5.579326 5.103812 6.174626 4.781676 4.480125 4.981751 4.358666 4.288862 4.227834 4.963193 4.765982 6.280424 3.684828 7.219026 6.993135 8.248847 1.508064 0.000000 10.290182 10.663601 9.955361 6.416885 3.286431 4.253986 4.136671 1.421101 7.484107 5.844003 4.400822 5.836688 5.086293 4.069716 5.532414 3.836283 4.492955 4.648978 5.879205 6.213340 7.004194 5.507033 8.201925 8.347660 9.752932 3.683329 2.370093 0.000000 7.725187 8.623757 8.904586 2.489635 5.153103 5.759617 5.499776 5.801182 6.242704 1.089584 3.362429 2.219847 2.221655 3.400904 2.121541 3.849660 3.425257 4.682943 5.099532 5.391494 5.811024 5.258502 6.627178 6.765554 7.924403 5.679831 6.449771 6.888852 0.000000 10.338711 10.613333 10.761858 5.136799 2.440549 4.727546 5.908923 4.330013 8.041112 3.369173 1.089881 2.227249 3.412900 2.221872 3.911844 2.115345 3.390600 4.551443 5.922270 6.785883 6.641712 6.634945 7.966490 8.527369 10.000161 5.962196 5.678472 4.517701 4.303913 0.000000 8.758481 9.029650 9.585602 3.646569 3.696932 4.856782 6.055309 5.733638 6.997446 2.211108 2.210147 1.092469 3.417981 3.411506 2.719875 2.707704 2.960115 4.186005 5.072951 5.982583 5.470297 6.221314 6.598277 7.232646 8.578961 6.489647 6.797246 6.413985 2.679800 2.672274 0.000000 9.848219 10.403938 10.772062 4.428264 4.430670 6.030626 6.622429 5.833656 8.048214 2.178324 2.171337 1.092967 2.737372 2.698301 3.454604 3.418240 3.928166 5.346192 6.305932 6.980738 6.942600 6.865994 8.048784 8.491654 9.815126 6.683973 6.918439 6.470051 2.533399 2.543888 1.775728 0.000000 9.291619 10.362205 10.229684 4.081614 5.245260 6.413543 5.565724 4.965909 7.427155 2.177222 3.222038 2.931441 1.091707 2.194970 3.400555 4.120157 4.213470 5.549472 6.288351 6.395803 7.327363 5.720348 8.270691 8.251856 9.467798 5.145514 5.619821 5.922692 2.398050 4.029287 3.953951 2.846352 0.000000 8.089656 9.165252 8.794497 3.179270 4.524062 5.182539 3.845877 3.654794 5.974569 2.212117 3.210240 3.346086 1.092059 2.211346 2.592616 3.450828 3.210793 4.303899 4.955575 4.892986 6.156943 4.051510 7.074932 6.930080 8.169470 3.421025 4.076943 4.857379 2.767116 4.197393 4.238396 3.797965 1.759700 0.000000 9.698267 10.398600 10.028682 4.713102 3.152877 4.744124 4.340548 2.441445 7.214446 3.276147 2.213123 3.360042 2.215387 1.089504 3.664832 2.623283 3.338264 4.393965 5.599256 5.930759 6.758675 5.199367 7.951669 8.082115 9.488930 3.829360 3.539332 3.073103 4.243875 2.727703 4.266146 3.763377 2.926182 2.391281 0.000000 10.643692 11.377953 11.241315 5.281046 4.079745 6.009233 5.905130 4.197854 8.394084 3.167593 2.162618 2.842762 2.195452 1.092031 4.191962 3.394642 4.238894 5.553628 6.734930 7.163136 7.751874 6.552298 8.942617 9.162644 10.548713 5.447266 5.288792 4.634799 3.925589 2.410741 3.868271 2.703738 2.339135 2.971105 1.767920 0.000000 5.531444 4.811997 5.507149 4.077626 4.747550 2.900060 4.871153 6.331945 3.855779 5.554583 5.781545 5.728943 6.603707 6.772902 4.204283 4.532436 3.599748 2.641240 2.148603 3.393639 1.083695 4.698771 2.152768 3.362179 4.674461 6.202791 6.733194 7.100364 5.995985 6.342744 5.165441 6.776452 7.569767 6.552917 6.879056 7.758242 0.000000 5.162492 6.364049 5.629443 2.555214 5.423664 4.407884 2.076593 4.365927 2.926334 4.111447 5.334653 5.397145 4.127960 5.014398 3.059935 4.591599 3.445783 3.410224 3.022585 2.127157 4.253373 1.098894 4.713733 4.113388 5.195734 2.577770 3.997072 5.764268 4.417216 6.361513 5.772729 6.240101 4.874148 3.281512 4.858544 6.016822 5.097440 0.000000 4.825280 5.962513 4.685073 4.120432 6.295259 4.761854 2.082221 4.864938 2.493053 5.813937 6.729276 6.990694 5.754116 6.433278 4.636493 5.755740 4.645186 4.089057 3.409094 2.133134 4.517025 1.096219 4.700857 3.817495 4.680437 2.731949 4.068029 6.137467 6.178793 7.675163 7.300697 7.891710 6.531916 4.844975 6.057632 7.454044 5.486127 1.778233 0.000000 3.760985 2.436795 3.720097 5.146054 7.133712 5.037425 6.018450 8.185651 3.375741 7.195953 7.966892 7.696789 8.272999 8.768220 5.790286 6.782195 5.612540 4.627391 3.396699 3.834441 2.162380 5.336498 1.081336 2.157589 2.768410 7.410217 8.243794 9.111267 7.359608 8.658459 7.152177 8.700561 9.146295 8.041763 8.874331 9.788928 2.500205 5.771950 5.747979 0.000000 7.335671 8.409570 7.122463 5.138165 5.851625 5.126971 2.077842 3.329400 4.879128 5.861639 6.220281 6.892032 5.164650 5.491661 5.111177 5.485318 4.896568 4.723930 4.843111 4.058342 6.183727 2.628686 6.773388 6.156442 7.166531 1.098540 2.136659 4.493288 6.458222 7.037332 7.497407 7.649651 5.875159 4.166471 4.790275 6.361660 6.927691 2.880479 2.525428 7.846563 0.000000 7.496309 8.560821 7.679938 3.955975 4.752821 4.602860 2.076066 2.584526 5.031159 4.188467 4.620776 5.219862 3.385255 3.793124 3.688171 4.130849 3.654258 3.978856 4.420018 3.961271 5.805695 2.653183 6.609995 6.217286 7.404909 1.098523 2.152208 3.960454 4.830813 5.501528 5.922374 5.912605 4.120631 2.405932 3.230731 4.675397 6.412511 2.379989 3.158713 7.676912 1.782209 0.000000 9.453152 10.281856 9.157501 6.269349 5.185916 5.322858 3.330092 2.078316 6.789735 6.164591 5.687253 6.779885 5.135672 4.814586 5.764260 5.165869 5.206141 5.284542 6.006957 5.709876 7.344969 4.490085 8.249652 7.943755 9.141368 2.136561 1.099869 2.685976 6.995766 6.212709 7.511914 7.405179 5.820957 4.399651 3.810060 5.462525 7.816462 4.677611 4.731730 9.288499 2.388390 2.540664 0.000000 8.665038 9.186641 8.066157 6.052854 4.642134 4.131797 2.574455 2.078111 5.886886 6.394112 5.809348 6.920135 5.749358 5.388236 5.620935 4.865086 4.751905 4.365119 5.007032 4.829111 6.228899 3.914702 7.119191 6.911867 8.131762 2.144983 1.098984 2.597869 7.281632 6.311828 7.429357 7.734666 6.641848 5.070068 4.452847 6.220039 6.670539 4.486546 4.172250 8.105998 2.528169 3.058090 1.781089 0.000000 11.061512 11.554940 10.724894 7.195356 4.300887 5.324814 4.802014 2.088859 8.270064 6.497241 5.109698 6.539719 5.523949 4.508037 6.328910 4.761589 5.426608 5.658282 6.829321 7.027863 8.008977 6.154522 9.166803 9.217605 10.582676 4.059784 2.646424 1.098912 7.505519 5.190066 7.222278 7.058132 6.226157 5.245402 3.447263 4.899980 8.157408 6.354130 6.676424 10.105575 4.698967 4.286842 2.492316 2.938666 0.000000 10.268871 10.470322 9.714437 6.850834 3.531073 4.040805 4.239332 2.086428 7.434072 6.560704 5.117062 6.534262 5.967112 5.005216 6.043781 4.304321 4.850459 4.686626 5.844296 6.219117 6.871877 5.650289 8.038320 8.224970 9.607008 4.019792 2.677994 1.098284 7.610935 5.197654 6.979315 7.256122 6.870447 5.697272 4.063158 5.633679 6.938354 6.099761 6.213446 8.903395 4.747803 4.539283 3.131270 2.431186 1.786960 0.000000 10.675271 10.964375 10.457393 6.426299 2.700995 4.277605 4.741890 2.032976 7.911383 5.548914 3.759308 5.272616 4.883752 3.633866 5.403637 3.377443 4.331788 4.687223 6.068070 6.600070 7.097897 6.040620 8.383027 8.676335 10.134735 4.422204 3.288856 1.090261 6.624077 3.665191 5.817050 5.836198 5.695841 4.894278 2.780581 4.082496 7.049056 6.203697 6.797480 9.237461 5.339500 4.519170 3.641510 3.600962 1.783674 1.781203 0.000000 8.534510 8.440617 8.348624 4.700915 1.009151 1.587864 3.895318 3.133119 5.932835 4.576525 3.225511 4.273066 4.815403 4.081069 3.822554 1.869885 2.365264 2.223066 3.674313 4.691285 4.359787 4.841305 5.725822 6.337830 7.841370 4.528019 4.167968 3.377759 5.584570 3.425708 4.279041 5.220118 5.864747 4.899577 3.801643 4.940083 4.098782 5.154645 5.793284 6.443551 5.560883 4.715385 5.114519 4.243012 4.466996 3.347799 3.057109 0.000000 C19H20F3NO5 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3816,-.5817,-1.4083;-5.9919,-.7711,.6703;-5.682,1.1974,-.2007;-.0315,-1.7819,-1.1563;3.013,-.2003,2.1153;.639,.5777,2.2548;.3298,1.9131,-.601;3.1389,2.1121,.0374;-2.9262,.5626,-.5661;2.2644,-2.444,-1.2384;3.7541,-1.6942,.4262;3.1504,-2.9998,-.1136;3.2064,-1.4281,-1.9583;4.227,-.9809,-.8783;1.0815,-1.6999,-.6385;2.6626,-.8899,1.06;1.3592,-.8756,.5483;.3566,-.076,1.2285;-1.0946,-.0875,.8298;-1.6226,.575,-.2951;-1.9728,-.742,1.6864;-.7587,1.3104,-1.2841;-3.3344,-.7687,1.3922;-3.7454,-.1059,.2484;-5.198,-.0687,-.1679;1.3226,2.4359,-1.4819;2.3999,3.1042,-.6652;4.0999,2.6644,.9267;1.8683,-3.2011,-1.9145;4.5581,-1.8244,1.1504;2.595,-3.5639,.6392;3.9377,-3.6397,-.5204;3.7074,-1.9329,-2.7866;2.6498,-.5873,-2.3775;4.2709,.1013,-.76;5.2309,-1.3406,-1.1135;-1.5962,-1.243,2.5704;-.3929,.5917,-2.0306;-1.3649,2.0631,-1.8015;-4.0379,-1.2808,2.0342;.874,3.1755,-2.1591;1.7503,1.6252,-2.0874;3.0622,3.668,-1.3384;1.9446,3.8127,.0408;4.8172,3.3036,.3933;3.6164,3.2558,1.7158;4.6349,1.8324,1.3853;2.1951,.3072,2.4182; 0.3351413 0.1042381 0.0957114 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= 736 RedAO= T EigKep= 1.28D-06 NBF= 736 NBsUse= 733 1.00D-06 EigRej= 8.96D-07 NBFU= 733 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= 759 759 759 759 759 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1466.95344537785 -1466.95344537794 -0.000000000087 -1466.95344538 2 1.461420854243e+03 -9.194212803523e+03 3.389022382847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414395770 LenY= 1413811310 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14886 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 780000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 6.54D-14 1.00D-09 XBig12= 2.88D+02 4.26D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 6.54D-14 1.00D-09 XBig12= 4.98D+01 1.10D+00. 144 vectors produced by pass 2 Test12= 6.54D-14 1.00D-09 XBig12= 4.32D-01 5.52D-02. 144 vectors produced by pass 3 Test12= 6.54D-14 1.00D-09 XBig12= 2.03D-03 3.36D-03. 144 vectors produced by pass 4 Test12= 6.54D-14 1.00D-09 XBig12= 5.85D-06 1.40D-04. 133 vectors produced by pass 5 Test12= 6.54D-14 1.00D-09 XBig12= 1.26D-08 6.79D-06. 56 vectors produced by pass 6 Test12= 6.54D-14 1.00D-09 XBig12= 1.76D-11 2.71D-07. 3 vectors produced by pass 7 Test12= 6.54D-14 1.00D-09 XBig12= 2.26D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 912 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 332.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.870 0.232 280.294 9.955 -3.214 315.808 419.329 4.394 307.733 21.661 -3.055 364.074 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99897.300S 2024-09-12T03:42:40.000 -24.72445 -24.71996 -24.71987 -19.17931 -19.13633 -19.13482 -19.12811 -19.11199 -14.33470 -10.43779 -10.28899 -10.28510 -10.26659 -10.24233 -10.23768 -10.22369 -10.21805 -10.21501 -10.21114 -10.20654 -10.20446 -10.20112 -10.19200 -10.19025 -10.18137 -10.17606 -10.17216 -10.17193 -1.32712 -1.24091 -1.23648 -1.10933 -1.05971 -1.05084 -1.04475 -1.03313 -0.97721 -0.87777 -0.83479 -0.82409 -0.79523 -0.77146 -0.75259 -0.73628 -0.72180 -0.71136 -0.67691 -0.66602 -0.65492 -0.63432 -0.62607 -0.60683 -0.60593 -0.60559 -0.60101 -0.57864 -0.57294 -0.55539 -0.53177 -0.52533 -0.50838 -0.50058 -0.49682 -0.48957 -0.48535 -0.48316 -0.48142 -0.47943 -0.46912 -0.46467 -0.46217 -0.45645 -0.44937 -0.44763 -0.44580 -0.44415 -0.43587 -0.42463 -0.42083 -0.41957 -0.41656 -0.41270 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1.73562 1.73936 1.74479 1.75194 1.75769 1.76593 1.77744 1.78017 1.78164 1.78710 1.79715 1.80906 1.81458 1.81857 1.82785 1.83399 1.84590 1.84843 1.85114 1.86116 1.86764 1.87401 1.87967 1.88066 1.89374 1.90103 1.91635 1.92155 1.92311 1.93812 1.94556 1.95196 1.95706 1.96891 1.97461 1.98453 1.99647 2.00914 2.01973 2.02845 2.03036 2.04290 2.04822 2.05986 2.06532 2.07603 2.08314 2.08990 2.10052 2.10741 2.11522 2.12184 2.14266 2.14516 2.16026 2.16162 2.17056 2.17613 2.19755 2.20133 2.21236 2.21818 2.21855 2.24381 2.24685 2.25087 2.26118 2.26860 2.27546 2.29686 2.31802 2.33945 2.34655 2.35725 2.36910 2.38019 2.40405 2.41930 2.45668 2.46023 2.47721 2.48695 2.49603 2.50094 2.50400 2.51801 2.52939 2.53334 2.54187 2.55090 2.55840 2.56471 2.57831 2.58801 2.60091 2.62137 2.62545 2.63428 2.63856 2.64896 2.66079 2.66978 2.69104 2.70024 2.70414 2.72444 2.73732 2.74348 2.75194 2.75745 2.76309 2.78687 2.79239 2.79537 2.80559 2.81163 2.81836 2.83435 2.84734 2.84922 2.86418 2.86484 2.87609 2.89336 2.89728 2.90924 2.91360 2.91814 2.92032 2.92552 2.93906 2.94832 2.95599 2.97449 2.98199 2.98465 2.99121 3.00559 3.00943 3.02798 3.05169 3.06316 3.06800 3.08317 3.09176 3.09278 3.10090 3.10520 3.12053 3.13914 3.16690 3.17169 3.18984 3.20443 3.21918 3.22299 3.24425 3.24638 3.26044 3.27207 3.27667 3.28290 3.30047 3.31894 3.33984 3.35050 3.36230 3.37598 3.38211 3.40733 3.43104 3.45102 3.47888 3.51576 3.53091 3.58180 3.60165 3.61637 3.65016 3.68733 3.70326 3.72027 3.73872 3.74204 3.76236 3.76549 3.77791 3.77956 3.78398 3.80744 3.83222 3.83444 3.84491 3.86391 3.87844 3.89224 3.89719 3.91181 3.92083 3.96680 3.97534 3.98362 4.00068 4.03932 4.07384 4.08343 4.11805 4.13110 4.13572 4.14299 4.15978 4.16243 4.16679 4.19130 4.19843 4.28309 4.29842 4.31126 4.31299 4.33064 4.42082 4.44293 4.46690 4.53628 4.70818 4.89280 4.92837 5.08307 5.09502 5.14324 5.15459 5.20064 5.25973 5.29246 5.29549 5.46844 5.48708 5.51585 5.67252 5.72286 5.74146 5.81912 5.85238 6.30331 6.33471 6.35654 6.37504 6.38599 6.42295 6.46964 6.71212 6.75086 23.51409 23.68080 23.75371 23.84140 23.85073 23.86298 23.87897 23.88230 23.91526 23.92559 23.94441 23.94991 23.96605 24.00259 24.00445 24.04367 24.06861 24.08287 24.13918 35.68940 49.94825 49.96307 49.98031 50.03804 50.04737 66.74354 66.75887 66.82810 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 48 F F F O O O O O N C 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 -0.111162 -0.152449 -0.108690 -0.288467 -0.162316 -0.265595 -0.042821 -0.198934 0.040591 0.382626 0.501699 -0.883037 -0.467397 -0.321873 -1.067675 -0.597642 1.291415 -0.249722 0.695974 -0.549705 -0.268258 -0.078458 -0.080210 -0.859729 0.974865 -0.109775 -0.296115 -0.328747 0.172582 0.185602 0.168605 0.177410 0.174478 0.167058 0.174944 0.172442 0.175752 0.191469 0.187475 0.184017 0.173065 0.162357 0.175601 0.164830 0.150587 0.160532 0.173669 0.309129 -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 24 25 26 27 28 F F F O O O O O N C C C C C C C C C C C C C C C C C C C -0.111162 -0.152449 -0.108690 -0.288467 0.146813 -0.265595 -0.042821 -0.198934 0.040591 0.555208 0.687301 -0.537021 -0.125862 0.025513 -1.067675 -0.597642 1.291415 -0.249722 0.695974 -0.549705 -0.092506 0.300486 0.103807 -0.859729 0.974865 0.225647 0.044317 0.156041 0.00000 4.08399130e+00 -3.65235257e-01 7.50303277e-02 4.02870255e+02 2.31591012e-01 2.80293657e+02 9.95539591e+00 -3.21400215e+00 3.15808445e+02 -9.7118 -4.9250 -0.0007 0.0004 0.0013 9.8433 15.1683 21.4187 32.6779 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7001 20.8529 32.5044 44.0122 55.4195 65.2858 67.5410 84.9664 92.4030 102.7067 116.1749 125.9900 140.1336 156.9153 181.9715 184.9380 194.7609 210.2913 221.6605 242.0477 265.4031 271.7944 299.1715 311.5735 326.6538 343.2662 361.7734 380.0389 386.7000 407.7422 427.4641 438.8667 462.2546 500.0688 513.9449 536.6051 556.4508 567.2784 583.6474 613.1186 634.7432 663.7446 670.3423 691.3036 728.9805 742.5393 757.4774 785.7424 794.1533 806.6868 826.4256 856.3886 860.9292 880.5917 893.4409 899.7280 902.0373 922.5350 950.9676 954.4996 960.5149 982.9510 998.4505 999.1950 1018.9209 1037.7053 1046.1914 1065.0851 1067.4012 1078.1654 1088.6970 1094.3731 1106.1575 1119.9121 1134.2216 1145.2079 1154.8594 1171.4694 1177.1881 1185.6267 1189.8277 1211.8642 1216.6971 1231.0307 1241.4606 1255.4844 1268.8218 1276.9877 1295.0071 1302.3769 1303.0731 1311.4923 1322.6131 1328.7284 1340.6112 1344.7004 1353.6607 1363.4168 1376.4605 1406.1251 1435.9094 1438.0550 1461.7072 1472.9746 1478.7356 1480.2873 1481.4215 1487.2911 1488.9446 1489.6812 1498.4647 1502.3748 1502.9128 1571.5282 1596.3317 1616.9655 1623.6283 1676.1954 2951.0072 2975.1426 2981.6549 2992.0423 2997.8541 3015.9364 3028.3113 3031.9961 3042.4352 3049.3623 3053.4667 3062.3623 3092.1322 3096.9091 3102.9220 3105.8132 3118.6898 3124.0148 3192.0528 3220.8192 6.6285 10.3977 8.1334 3.4254 3.2430 4.5448 4.3026 3.1813 4.4816 5.5641 9.6501 5.2486 4.5856 4.3726 5.4313 4.6245 4.7810 2.7444 2.0221 1.9867 5.9036 4.5611 2.6853 4.2734 5.2641 7.5891 6.3968 4.2731 3.4253 7.5440 5.2572 5.0282 5.4234 3.6710 5.9260 5.0604 5.2784 7.1296 5.5174 5.0130 5.4518 5.9855 6.3078 5.7174 7.1198 7.5291 4.1538 2.6386 5.3464 2.5664 3.8607 2.2286 1.9448 2.5955 2.6542 2.7954 2.4121 4.5009 2.3409 1.2359 2.4122 2.2436 1.6050 1.8580 1.8392 2.8618 2.3058 3.6046 8.9818 1.6374 6.3797 2.8342 4.3228 3.3288 3.2318 3.6434 1.6084 1.3400 1.3299 1.7731 1.6512 1.3812 1.4876 2.4148 1.2847 1.1724 1.2278 2.1647 2.6226 3.0860 1.3660 1.0949 1.6712 1.4356 2.4721 1.9382 3.3331 2.2231 1.6148 1.4314 3.4558 2.0350 2.0906 1.1686 1.0725 1.0604 1.3846 1.7635 1.1718 1.0972 1.1009 1.1025 1.1016 2.2528 6.4858 6.7967 6.9660 11.2920 1.0722 1.0454 1.0478 1.0569 1.0586 1.1035 1.1053 1.1053 1.1040 1.0595 1.0614 1.0658 1.1033 1.1077 1.0875 1.0890 1.0972 1.1029 1.0917 1.0952 0.0006 0.0027 0.0051 0.0039 0.0059 0.0114 0.0116 0.0135 0.0225 0.0346 0.0767 0.0491 0.0531 0.0634 0.1060 0.0932 0.1068 0.0715 0.0585 0.0686 0.2450 0.1985 0.1416 0.2444 0.3309 0.5269 0.4933 0.3636 0.3018 0.7390 0.5660 0.5706 0.6828 0.5409 0.9222 0.8585 0.9630 1.3518 1.1074 1.1103 1.2942 1.5536 1.6700 1.6098 2.2292 2.4459 1.4042 0.9598 1.9866 0.9840 1.5536 0.9630 0.8493 1.1858 1.2483 1.3332 1.1564 2.2569 1.2473 0.6634 1.3112 1.2772 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Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H20F3NO5)] 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 0 379.2022095999997 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oldchk=opt-b3lyp-pople.chk #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 bicyclopyrone CONF797 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 48 19 19 19 16 16 16 16 16 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 736 A 736 1168 764 104 104 2876.8743033641 48 48 48 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 -0.0607805340 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.174622 0.000000 2.171129 2.174746 0.000000 5.488866 6.315430 6.458952 0.000000 9.112114 9.137951 9.106111 4.740619 0.000000 7.142065 6.949654 6.809418 4.201435 2.502171 0.000000 6.284536 6.984576 6.067468 3.753915 4.363995 3.167682 0.000000 9.052311 9.596022 8.871381 5.161267 3.111366 3.677048 2.887573 0.000000 2.836855 3.564535 2.851494 3.771550 6.560966 4.546184 3.525098 6.288868 0.000000 7.871299 8.637554 8.802360 2.390805 4.103882 4.896367 4.809701 4.811437 6.036033 0.000000 9.384187 9.792600 9.889077 4.103926 2.373539 4.267147 5.078719 3.875192 7.120655 2.356356 0.000000 8.962078 9.442656 9.779392 3.563009 3.581063 4.971403 5.685990 5.114115 7.058421 1.535995 1.536375 0.000000 8.647130 9.589074 9.433310 3.354460 4.259019 5.325890 4.613189 4.064530 6.596258 1.561315 2.461043 2.424107 0.000000 9.631458 10.337692 10.168235 4.342044 3.323388 5.011932 4.862172 3.404277 7.324499 2.474298 1.560230 2.412417 1.551745 0.000000 6.604106 7.253159 7.370963 1.230238 3.682793 3.708642 3.690560 4.384125 4.602809 1.520767 2.876856 2.499175 2.516167 3.235528 0.000000 8.419944 8.664017 8.693571 3.600703 1.308478 2.770605 4.007204 3.206960 5.999016 2.802884 1.496601 2.463098 3.113768 2.492558 2.457765 0.000000 7.025107 7.352798 7.378118 2.379203 2.376320 2.354320 3.187071 3.514916 4.655608 2.543880 2.533861 2.856378 3.162379 3.204808 1.471373 1.400315 0.000000 6.335274 6.410807 6.334797 2.957670 2.803251 1.249071 2.702652 3.734601 3.795458 3.915652 3.847666 4.260882 4.483905 4.498593 2.578395 2.451142 1.451603 0.000000 4.861249 4.947332 4.874142 2.818867 4.305550 2.340517 2.842246 4.836133 2.392905 4.594945 5.123863 5.233761 5.298131 5.660004 3.080809 3.848788 2.592578 1.505052 0.000000 4.087421 4.672711 4.107921 2.971259 5.282055 3.408272 2.386628 5.014468 1.331508 5.011267 5.880314 5.966095 5.486235 6.081052 3.550394 4.727036 3.421479 2.581190 1.408205 0.000000 4.606780 4.145613 4.591350 3.595947 5.033496 2.980937 4.193272 6.082289 2.772121 5.422615 5.940682 5.880927 6.370180 6.713613 3.956190 4.679842 3.523526 2.465680 1.390446 2.404826 0.000000 4.996597 5.961373 5.042360 3.179181 5.297565 3.874792 1.419454 4.192893 2.402610 4.820392 5.684867 5.935419 4.865838 5.502005 3.586746 4.694806 3.552684 3.078854 2.556465 1.505094 3.809200 0.000000 3.474059 2.753815 3.451720 4.293105 6.413697 4.283001 4.958936 7.213697 2.402950 6.408811 7.213578 7.021277 7.378577 7.897793 4.948844 6.007358 4.770021 3.759028 2.407694 2.753653 1.393228 4.256682 0.000000 2.376565 2.380582 2.377089 4.309935 7.012193 4.869861 4.626524 7.235812 1.334672 6.617763 7.667888 7.487244 7.412563 8.099050 5.160093 6.506576 5.170994 4.217633 2.713897 2.294579 2.369526 3.643407 1.384473 0.000000 1.354825 1.351312 1.355849 5.532216 8.523601 6.352756 5.888283 8.619854 2.391329 7.904141 9.117849 8.848244 8.699938 9.495698 6.504983 7.998183 6.645363 5.727514 4.223027 3.635123 3.780689 4.780719 2.529260 1.511541 0.000000 7.352343 8.271507 7.227708 4.441750 4.769357 4.228806 1.426520 2.389960 4.732843 4.975884 5.158530 5.895774 4.325119 4.524878 4.227771 4.395190 3.884451 3.819541 4.189765 3.680449 5.567451 2.374405 6.341708 5.927794 7.107607 0.000000 8.642314 9.339347 8.316815 5.479630 4.361927 4.243847 2.389196 1.422632 5.902263 5.579326 5.103812 6.174626 4.781676 4.480125 4.981751 4.358666 4.288862 4.227834 4.963193 4.765982 6.280424 3.684828 7.219026 6.993135 8.248847 1.508064 0.000000 10.290182 10.663601 9.955361 6.416885 3.286431 4.253986 4.136671 1.421101 7.484107 5.844003 4.400822 5.836688 5.086293 4.069716 5.532414 3.836283 4.492955 4.648978 5.879205 6.213340 7.004194 5.507033 8.201925 8.347660 9.752932 3.683329 2.370093 0.000000 7.725187 8.623757 8.904586 2.489635 5.153103 5.759617 5.499776 5.801182 6.242704 1.089584 3.362429 2.219847 2.221655 3.400904 2.121541 3.849660 3.425257 4.682943 5.099532 5.391494 5.811024 5.258502 6.627178 6.765554 7.924403 5.679831 6.449771 6.888852 0.000000 10.338711 10.613333 10.761858 5.136799 2.440549 4.727546 5.908923 4.330013 8.041112 3.369173 1.089881 2.227249 3.412900 2.221872 3.911844 2.115345 3.390600 4.551443 5.922270 6.785883 6.641712 6.634945 7.966490 8.527369 10.000161 5.962196 5.678472 4.517701 4.303913 0.000000 8.758481 9.029650 9.585602 3.646569 3.696932 4.856782 6.055309 5.733638 6.997446 2.211108 2.210147 1.092469 3.417981 3.411506 2.719875 2.707704 2.960115 4.186005 5.072951 5.982583 5.470297 6.221314 6.598277 7.232646 8.578961 6.489647 6.797246 6.413985 2.679800 2.672274 0.000000 9.848219 10.403938 10.772062 4.428264 4.430670 6.030626 6.622429 5.833656 8.048214 2.178324 2.171337 1.092967 2.737372 2.698301 3.454604 3.418240 3.928166 5.346192 6.305932 6.980738 6.942600 6.865994 8.048784 8.491654 9.815126 6.683973 6.918439 6.470051 2.533399 2.543888 1.775728 0.000000 9.291619 10.362205 10.229684 4.081614 5.245260 6.413543 5.565724 4.965909 7.427155 2.177222 3.222038 2.931441 1.091707 2.194970 3.400555 4.120157 4.213470 5.549472 6.288351 6.395803 7.327363 5.720348 8.270691 8.251856 9.467798 5.145514 5.619821 5.922692 2.398050 4.029287 3.953951 2.846352 0.000000 8.089656 9.165252 8.794497 3.179270 4.524062 5.182539 3.845877 3.654794 5.974569 2.212117 3.210240 3.346086 1.092059 2.211346 2.592616 3.450828 3.210793 4.303899 4.955575 4.892986 6.156943 4.051510 7.074932 6.930080 8.169470 3.421025 4.076943 4.857379 2.767116 4.197393 4.238396 3.797965 1.759700 0.000000 9.698267 10.398600 10.028682 4.713102 3.152877 4.744124 4.340548 2.441445 7.214446 3.276147 2.213123 3.360042 2.215387 1.089504 3.664832 2.623283 3.338264 4.393965 5.599256 5.930759 6.758675 5.199367 7.951669 8.082115 9.488930 3.829360 3.539332 3.073103 4.243875 2.727703 4.266146 3.763377 2.926182 2.391281 0.000000 10.643692 11.377953 11.241315 5.281046 4.079745 6.009233 5.905130 4.197854 8.394084 3.167593 2.162618 2.842762 2.195452 1.092031 4.191962 3.394642 4.238894 5.553628 6.734930 7.163136 7.751874 6.552298 8.942617 9.162644 10.548713 5.447266 5.288792 4.634799 3.925589 2.410741 3.868271 2.703738 2.339135 2.971105 1.767920 0.000000 5.531444 4.811997 5.507149 4.077626 4.747550 2.900060 4.871153 6.331945 3.855779 5.554583 5.781545 5.728943 6.603707 6.772902 4.204283 4.532436 3.599748 2.641240 2.148603 3.393639 1.083695 4.698771 2.152768 3.362179 4.674461 6.202791 6.733194 7.100364 5.995985 6.342744 5.165441 6.776452 7.569767 6.552917 6.879056 7.758242 0.000000 5.162492 6.364049 5.629443 2.555214 5.423664 4.407884 2.076593 4.365927 2.926334 4.111447 5.334653 5.397145 4.127960 5.014398 3.059935 4.591599 3.445783 3.410224 3.022585 2.127157 4.253373 1.098894 4.713733 4.113388 5.195734 2.577770 3.997072 5.764268 4.417216 6.361513 5.772729 6.240101 4.874148 3.281512 4.858544 6.016822 5.097440 0.000000 4.825280 5.962513 4.685073 4.120432 6.295259 4.761854 2.082221 4.864938 2.493053 5.813937 6.729276 6.990694 5.754116 6.433278 4.636493 5.755740 4.645186 4.089057 3.409094 2.133134 4.517025 1.096219 4.700857 3.817495 4.680437 2.731949 4.068029 6.137467 6.178793 7.675163 7.300697 7.891710 6.531916 4.844975 6.057632 7.454044 5.486127 1.778233 0.000000 3.760985 2.436795 3.720097 5.146054 7.133712 5.037425 6.018450 8.185651 3.375741 7.195953 7.966892 7.696789 8.272999 8.768220 5.790286 6.782195 5.612540 4.627391 3.396699 3.834441 2.162380 5.336498 1.081336 2.157589 2.768410 7.410217 8.243794 9.111267 7.359608 8.658459 7.152177 8.700561 9.146295 8.041763 8.874331 9.788928 2.500205 5.771950 5.747979 0.000000 7.335671 8.409570 7.122463 5.138165 5.851625 5.126971 2.077842 3.329400 4.879128 5.861639 6.220281 6.892032 5.164650 5.491661 5.111177 5.485318 4.896568 4.723930 4.843111 4.058342 6.183727 2.628686 6.773388 6.156442 7.166531 1.098540 2.136659 4.493288 6.458222 7.037332 7.497407 7.649651 5.875159 4.166471 4.790275 6.361660 6.927691 2.880479 2.525428 7.846563 0.000000 7.496309 8.560821 7.679938 3.955975 4.752821 4.602860 2.076066 2.584526 5.031159 4.188467 4.620776 5.219862 3.385255 3.793124 3.688171 4.130849 3.654258 3.978856 4.420018 3.961271 5.805695 2.653183 6.609995 6.217286 7.404909 1.098523 2.152208 3.960454 4.830813 5.501528 5.922374 5.912605 4.120631 2.405932 3.230731 4.675397 6.412511 2.379989 3.158713 7.676912 1.782209 0.000000 9.453152 10.281856 9.157501 6.269349 5.185916 5.322858 3.330092 2.078316 6.789735 6.164591 5.687253 6.779885 5.135672 4.814586 5.764260 5.165869 5.206141 5.284542 6.006957 5.709876 7.344969 4.490085 8.249652 7.943755 9.141368 2.136561 1.099869 2.685976 6.995766 6.212709 7.511914 7.405179 5.820957 4.399651 3.810060 5.462525 7.816462 4.677611 4.731730 9.288499 2.388390 2.540664 0.000000 8.665038 9.186641 8.066157 6.052854 4.642134 4.131797 2.574455 2.078111 5.886886 6.394112 5.809348 6.920135 5.749358 5.388236 5.620935 4.865086 4.751905 4.365119 5.007032 4.829111 6.228899 3.914702 7.119191 6.911867 8.131762 2.144983 1.098984 2.597869 7.281632 6.311828 7.429357 7.734666 6.641848 5.070068 4.452847 6.220039 6.670539 4.486546 4.172250 8.105998 2.528169 3.058090 1.781089 0.000000 11.061512 11.554940 10.724894 7.195356 4.300887 5.324814 4.802014 2.088859 8.270064 6.497241 5.109698 6.539719 5.523949 4.508037 6.328910 4.761589 5.426608 5.658282 6.829321 7.027863 8.008977 6.154522 9.166803 9.217605 10.582676 4.059784 2.646424 1.098912 7.505519 5.190066 7.222278 7.058132 6.226157 5.245402 3.447263 4.899980 8.157408 6.354130 6.676424 10.105575 4.698967 4.286842 2.492316 2.938666 0.000000 10.268871 10.470322 9.714437 6.850834 3.531073 4.040805 4.239332 2.086428 7.434072 6.560704 5.117062 6.534262 5.967112 5.005216 6.043781 4.304321 4.850459 4.686626 5.844296 6.219117 6.871877 5.650289 8.038320 8.224970 9.607008 4.019792 2.677994 1.098284 7.610935 5.197654 6.979315 7.256122 6.870447 5.697272 4.063158 5.633679 6.938354 6.099761 6.213446 8.903395 4.747803 4.539283 3.131270 2.431186 1.786960 0.000000 10.675271 10.964375 10.457393 6.426299 2.700995 4.277605 4.741890 2.032976 7.911383 5.548914 3.759308 5.272616 4.883752 3.633866 5.403637 3.377443 4.331788 4.687223 6.068070 6.600070 7.097897 6.040620 8.383027 8.676335 10.134735 4.422204 3.288856 1.090261 6.624077 3.665191 5.817050 5.836198 5.695841 4.894278 2.780581 4.082496 7.049056 6.203697 6.797480 9.237461 5.339500 4.519170 3.641510 3.600962 1.783674 1.781203 0.000000 8.534510 8.440617 8.348624 4.700915 1.009151 1.587864 3.895318 3.133119 5.932835 4.576525 3.225511 4.273066 4.815403 4.081069 3.822554 1.869885 2.365264 2.223066 3.674313 4.691285 4.359787 4.841305 5.725822 6.337830 7.841370 4.528019 4.167968 3.377759 5.584570 3.425708 4.279041 5.220118 5.864747 4.899577 3.801643 4.940083 4.098782 5.154645 5.793284 6.443551 5.560883 4.715385 5.114519 4.243012 4.466996 3.347799 3.057109 0.000000 C19H20F3NO5 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3816,-.5817,-1.4083;-5.9919,-.7711,.6703;-5.682,1.1974,-.2007;-.0315,-1.7819,-1.1563;3.013,-.2003,2.1153;.639,.5777,2.2548;.3298,1.9131,-.601;3.1389,2.1121,.0374;-2.9262,.5626,-.5661;2.2644,-2.444,-1.2384;3.7541,-1.6942,.4262;3.1504,-2.9998,-.1136;3.2064,-1.4281,-1.9583;4.227,-.9809,-.8783;1.0815,-1.6999,-.6385;2.6626,-.8899,1.06;1.3592,-.8756,.5483;.3566,-.076,1.2285;-1.0946,-.0875,.8298;-1.6226,.575,-.2951;-1.9728,-.742,1.6864;-.7587,1.3104,-1.2841;-3.3344,-.7687,1.3922;-3.7454,-.1059,.2484;-5.198,-.0687,-.1679;1.3226,2.4359,-1.4819;2.3999,3.1042,-.6652;4.0999,2.6644,.9267;1.8683,-3.2011,-1.9145;4.5581,-1.8244,1.1504;2.595,-3.5639,.6392;3.9377,-3.6397,-.5204;3.7074,-1.9329,-2.7866;2.6498,-.5873,-2.3775;4.2709,.1013,-.76;5.2309,-1.3406,-1.1135;-1.5962,-1.243,2.5704;-.3929,.5917,-2.0306;-1.3649,2.0631,-1.8015;-4.0379,-1.2808,2.0342;.874,3.1755,-2.1591;1.7503,1.6252,-2.0874;3.0622,3.668,-1.3384;1.9446,3.8127,.0408;4.8172,3.3036,.3933;3.6164,3.2558,1.7158;4.6349,1.8324,1.3853;2.1951,.3072,2.4182; 0.3351413 0.1042381 0.0957114 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= 736 RedAO= T EigKep= 1.28D-06 NBF= 736 NBsUse= 733 1.00D-06 EigRej= 8.96D-07 NBFU= 733 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= 759 759 759 759 759 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1466.95344537777 -1466.95344537777 -0.000000000005 -1466.95344538 2 1.461420854263e+03 -9.194212803171e+03 3.389022382476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414395770 LenY= 1413811310 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. PT1140.900S 2024-09-12T03:45:06.000 -24.72445 -24.71996 -24.71987 -19.17931 -19.13633 -19.13482 -19.12811 -19.11199 -14.33470 -10.43779 -10.28899 -10.28510 -10.26659 -10.24233 -10.23768 -10.22369 -10.21805 -10.21501 -10.21114 -10.20654 -10.20446 -10.20112 -10.19200 -10.19025 -10.18137 -10.17606 -10.17216 -10.17193 -1.32712 -1.24091 -1.23648 -1.10933 -1.05971 -1.05084 -1.04475 -1.03313 -0.97721 -0.87777 -0.83479 -0.82409 -0.79523 -0.77146 -0.75259 -0.73628 -0.72180 -0.71136 -0.67691 -0.66602 -0.65492 -0.63432 -0.62607 -0.60683 -0.60593 -0.60559 -0.60101 -0.57864 -0.57294 -0.55539 -0.53177 -0.52533 -0.50838 -0.50058 -0.49682 -0.48957 -0.48535 -0.48316 -0.48142 -0.47943 -0.46912 -0.46467 -0.46217 -0.45645 -0.44937 -0.44763 -0.44580 -0.44415 -0.43587 -0.42463 -0.42083 -0.41957 -0.41656 -0.41270 -0.40418 -0.39939 -0.39501 -0.39013 -0.38193 -0.36860 -0.36629 -0.35466 -0.35190 -0.34441 -0.34118 -0.33975 -0.33488 -0.32471 -0.31058 -0.29887 -0.29050 -0.27728 -0.27382 -0.26553 -0.25810 -0.25272 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0.35436 0.35958 0.36021 0.36434 0.36479 0.36967 0.37022 0.37509 0.37801 0.38228 0.38265 0.38483 0.38834 0.39247 0.39609 0.39983 0.40570 0.40755 0.40975 0.41307 0.41797 0.42179 0.42706 0.43308 0.43547 0.44314 0.44559 0.45011 0.45533 0.46412 0.46876 0.47323 0.47924 0.48353 0.48699 0.49389 0.49810 0.51301 0.52271 0.52345 0.52967 0.53520 0.53686 0.54369 0.54831 0.55249 0.55873 0.56047 0.56253 0.57259 0.57582 0.58051 0.58651 0.59108 0.59481 0.60241 0.61480 0.61756 0.61911 0.62723 0.63611 0.64118 0.64524 0.64751 0.65271 0.65724 0.66271 0.66574 0.67188 0.67587 0.67864 0.67870 0.68982 0.69182 0.69550 0.69932 0.70414 0.70519 0.71293 0.71844 0.72239 0.72568 0.72712 0.72928 0.73624 0.73985 0.74198 0.74691 0.74990 0.75587 0.75677 0.76449 0.76579 0.77244 0.77441 0.77761 0.78176 0.78309 0.78993 0.79952 0.80404 0.81103 0.82057 0.82782 0.83739 0.83763 0.85272 0.85463 0.86243 0.87562 0.88194 0.89325 0.90437 0.91616 0.92583 0.93623 0.94855 0.95277 0.96048 0.97637 0.98317 0.99097 1.00112 1.00709 1.01183 1.01924 1.02870 1.03052 1.04286 1.04377 1.05750 1.06820 1.07576 1.08482 1.08684 1.09060 1.09712 1.11041 1.12013 1.12179 1.13997 1.14389 1.15883 1.16117 1.17904 1.18721 1.18855 1.20278 1.21376 1.21484 1.22473 1.22587 1.24576 1.25236 1.25983 1.26702 1.27003 1.28364 1.28515 1.29471 1.30431 1.30703 1.32679 1.33223 1.33821 1.34906 1.35483 1.36553 1.38256 1.38474 1.40039 1.41076 1.41901 1.42500 1.42964 1.43064 1.43594 1.44030 1.45679 1.46268 1.46681 1.47751 1.47954 1.48969 1.49251 1.49644 1.50039 1.51660 1.51921 1.52155 1.52722 1.53305 1.53632 1.54225 1.55128 1.55676 1.56102 1.56798 1.57341 1.57938 1.58750 1.59536 1.59769 1.60477 1.61185 1.61333 1.62106 1.62186 1.62676 1.62925 1.63014 1.64680 1.64831 1.65460 1.65843 1.66345 1.67317 1.67940 1.68019 1.68663 1.69463 1.70301 1.70926 1.71896 1.72348 1.73562 1.73936 1.74479 1.75194 1.75769 1.76593 1.77744 1.78017 1.78164 1.78710 1.79715 1.80906 1.81458 1.81857 1.82785 1.83399 1.84590 1.84843 1.85114 1.86116 1.86764 1.87401 1.87967 1.88066 1.89374 1.90103 1.91635 1.92155 1.92311 1.93812 1.94556 1.95196 1.95706 1.96891 1.97461 1.98453 1.99647 2.00914 2.01973 2.02845 2.03036 2.04290 2.04822 2.05986 2.06532 2.07603 2.08314 2.08990 2.10052 2.10741 2.11522 2.12184 2.14266 2.14516 2.16026 2.16162 2.17056 2.17613 2.19755 2.20133 2.21236 2.21818 2.21855 2.24381 2.24685 2.25087 2.26118 2.26860 2.27546 2.29686 2.31802 2.33945 2.34655 2.35725 2.36910 2.38019 2.40405 2.41930 2.45668 2.46023 2.47721 2.48695 2.49603 2.50094 2.50400 2.51801 2.52939 2.53334 2.54187 2.55090 2.55840 2.56471 2.57831 2.58801 2.60091 2.62137 2.62545 2.63428 2.63856 2.64896 2.66079 2.66978 2.69104 2.70024 2.70414 2.72444 2.73732 2.74348 2.75194 2.75745 2.76309 2.78687 2.79239 2.79537 2.80559 2.81163 2.81836 2.83435 2.84734 2.84922 2.86418 2.86484 2.87609 2.89336 2.89728 2.90924 2.91360 2.91814 2.92032 2.92552 2.93906 2.94832 2.95599 2.97449 2.98199 2.98465 2.99121 3.00559 3.00943 3.02798 3.05169 3.06316 3.06800 3.08317 3.09176 3.09278 3.10090 3.10520 3.12053 3.13914 3.16690 3.17169 3.18984 3.20443 3.21918 3.22299 3.24425 3.24638 3.26044 3.27207 3.27667 3.28290 3.30047 3.31894 3.33984 3.35050 3.36230 3.37598 3.38211 3.40733 3.43104 3.45102 3.47888 3.51576 3.53091 3.58180 3.60165 3.61637 3.65016 3.68733 3.70326 3.72027 3.73872 3.74204 3.76236 3.76549 3.77791 3.77956 3.78398 3.80744 3.83222 3.83444 3.84491 3.86391 3.87844 3.89224 3.89719 3.91181 3.92083 3.96680 3.97534 3.98362 4.00068 4.03932 4.07384 4.08343 4.11805 4.13110 4.13572 4.14299 4.15978 4.16243 4.16679 4.19130 4.19843 4.28309 4.29842 4.31126 4.31299 4.33064 4.42082 4.44293 4.46690 4.53628 4.70818 4.89280 4.92837 5.08307 5.09502 5.14324 5.15459 5.20064 5.25973 5.29246 5.29549 5.46844 5.48708 5.51585 5.67252 5.72286 5.74146 5.81912 5.85238 6.30331 6.33471 6.35654 6.37504 6.38599 6.42295 6.46964 6.71212 6.75086 23.51409 23.68080 23.75371 23.84140 23.85073 23.86298 23.87897 23.88230 23.91526 23.92559 23.94441 23.94991 23.96605 24.00259 24.00445 24.04367 24.06861 24.08287 24.13918 35.68940 49.94825 49.96307 49.98031 50.03804 50.04737 66.74354 66.75887 66.82810 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 48 F F F O O O O O N C 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 -0.111162 -0.152449 -0.108690 -0.288467 -0.162316 -0.265595 -0.042821 -0.198934 0.040591 0.382626 0.501699 -0.883037 -0.467397 -0.321873 -1.067675 -0.597642 1.291415 -0.249722 0.695974 -0.549705 -0.268258 -0.078458 -0.080210 -0.859729 0.974865 -0.109775 -0.296115 -0.328747 0.172582 0.185602 0.168605 0.177410 0.174478 0.167058 0.174944 0.172442 0.175752 0.191469 0.187475 0.184017 0.173065 0.162357 0.175601 0.164830 0.150587 0.160532 0.173669 0.309129 -0.00000 10.3805 -0.9283 0.1907 10.4236 -165.6537 -148.3063 -160.8165 1.4770 -16.9243 -11.1875 -7.3949 9.9525 -2.5577 1.4770 -16.9243 -11.1875 182.8214 36.5757 -10.1603 46.5129 -26.6657 29.1677 -17.7592 4.3307 -5.4946 16.9625 -10376.9606 -2533.0842 -1527.7117 65.3949 -133.5093 80.9087 -33.6538 -20.8730 -40.7458 -1912.6920 -1877.1539 -659.4864 21.9713 -16.8903 33.5725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 ALCAMI 2024-09-12T00:00:00.000 0 Wavefunction bicyclopyrone CONF797 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1466.9534454 RMSD=2.762e-10 Dipole=3.8624754,1.3778547,-0.0284902 Quadrupole=-3.6373457,1.8250144,1.8123313,-4.9924515,-7.3486778,-13.5706427 PG=C01 [X(C19H20F3N1O5)] 0 -4.5466275781 -2.980586604 -1.1261617957 0 -5.0827377126 -3.0797922359 0.9790044794 0 -5.5938429832 -1.3221137967 -0.1952428035 0 0.8087401004 -1.7986709721 -0.9008549281 0 2.825049416 1.3912535412 1.9683510188 0 0.3394407013 1.1259221095 2.078837605 0 -0.4141867086 1.7503064024 -0.9338688501 0 2.0385639496 3.1930015917 -0.443233972 0 -2.8141507729 -0.8052535629 -0.5656296475 0 3.1734241369 -1.4529736684 -0.9694800428 0 4.168182066 0.0962383622 0.5011701968 0 4.1774932427 -1.4086898122 0.1920554294 0 3.6285546745 -0.263659327 -1.8728580655 0 4.3394063313 0.7286880597 -0.9148131163 0 1.7715582817 -1.1829847083 -0.4454466342 0 2.8234113708 0.4633030788 1.0458441335 0 1.6472712826 -0.1440587375 0.5890213199 0 0.3839828489 0.2630011254 1.1768604177 0 -0.9191345427 -0.4111679291 0.8413547528 0 -1.6419857377 -0.211384734 -0.3505404009 0 -1.4702743123 -1.2288152507 1.8216794565 0 -1.1336167965 0.6521318564 -1.4735755787 0 -2.6885404001 -1.8631822828 1.5882454823 0 -3.3046508195 -1.6174848719 0.3730068367 0 -4.6287036174 -2.2514003244 0.0127422481 0 0.296585493 2.4935446534 -1.9224832221 0 0.9748031877 3.6666190074 -1.2605353202 0 2.6571195936 4.225210027 0.3127180163 0 3.1474628145 -2.4012563817 -1.5054635507 0 4.9324315828 0.4256598472 1.2049057933 0 3.8851609492 -2.0275492307 1.0435506852 0 5.1707645651 -1.7192363263 -0.1419357961 0 4.3176028884 -0.6374926319 -2.6326517533 0 2.7852190892 0.1940778632 -2.3942541285 0 3.926218398 1.7355096048 -0.9658524535 0 5.4083389335 0.7859513413 -1.1307685997 0 -0.9451961416 -1.3841255737 2.7568619332 0 -0.4808734659 0.0433270007 -2.1145519658 0 -1.9825131176 0.995031628 -2.0764780602 0 -3.1338852812 -2.5140709335 2.3280424589 0 -0.3989946416 2.8651084539 -2.6872698306 0 1.0397266111 1.8498053605 -2.4124777987 0 1.362077063 4.3418905541 -2.0375415465 0 0.2460473612 4.2229368479 -0.654571903 0 3.0590622091 5.0126833283 -0.3399197274 0 1.9490313186 4.6777977971 1.0198268137 0 3.4759619815 3.7725668814 0.8724333659 0 1.861798689 1.5542319082 2.2212775502 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H20F3NO5)] 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5466,-2.9806,-1.1262;-5.0827,-3.0798,.979;-5.5938,-1.3221,-.1952;.8087,-1.7987,-.9009;2.825,1.3913,1.9684;.3394,1.1259,2.0788;-.4142,1.7503,-.9339;2.0386,3.193,-.4432;-2.8142,-.8053,-.5656;3.1734,-1.453,-.9695;4.1682,.0962,.5012;4.1775,-1.4087,.1921;3.6286,-.2637,-1.8729;4.3394,.7287,-.9148;1.7716,-1.183,-.4454;2.8234,.4633,1.0458;1.6473,-.1441,.589;.384,.263,1.1769;-.9191,-.4112,.8414;-1.642,-.2114,-.3505;-1.4703,-1.2288,1.8217;-1.1336,.6521,-1.4736;-2.6885,-1.8632,1.5882;-3.3047,-1.6175,.373;-4.6287,-2.2514,.0127;.2966,2.4935,-1.9225;.9748,3.6666,-1.2605;2.6571,4.2252,.3127;3.1475,-2.4013,-1.5055;4.9324,.4257,1.2049;3.8852,-2.0275,1.0436;5.1708,-1.7192,-.1419;4.3176,-.6375,-2.6327;2.7852,.1941,-2.3943;3.9262,1.7355,-.9659;5.4083,.786,-1.1308;-.9452,-1.3841,2.7569;-.4809,.0433,-2.1146;-1.9825,.995,-2.0765;-3.1339,-2.5141,2.328;-.399,2.8651,-2.6873;1.0397,1.8498,-2.4125;1.3621,4.3419,-2.0375;.246,4.2229,-.6546;3.0591,5.0127,-.3399;1.949,4.6778,1.0198;3.476,3.7726,.8724;1.8618,1.5542,2.2213; oldchk=opt-b3lyp-pople.chk #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 bicyclopyrone CONF797 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 48 19 19 19 16 16 16 16 16 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 736 A 736 1168 764 104 104 2876.8743033641 48 48 48 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 -0.0607805340 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.174622 0.000000 2.171129 2.174746 0.000000 5.488866 6.315430 6.458952 0.000000 9.112114 9.137951 9.106111 4.740619 0.000000 7.142065 6.949654 6.809418 4.201435 2.502171 0.000000 6.284536 6.984576 6.067468 3.753915 4.363995 3.167682 0.000000 9.052311 9.596022 8.871381 5.161267 3.111366 3.677048 2.887573 0.000000 2.836855 3.564535 2.851494 3.771550 6.560966 4.546184 3.525098 6.288868 0.000000 7.871299 8.637554 8.802360 2.390805 4.103882 4.896367 4.809701 4.811437 6.036033 0.000000 9.384187 9.792600 9.889077 4.103926 2.373539 4.267147 5.078719 3.875192 7.120655 2.356356 0.000000 8.962078 9.442656 9.779392 3.563009 3.581063 4.971403 5.685990 5.114115 7.058421 1.535995 1.536375 0.000000 8.647130 9.589074 9.433310 3.354460 4.259019 5.325890 4.613189 4.064530 6.596258 1.561315 2.461043 2.424107 0.000000 9.631458 10.337692 10.168235 4.342044 3.323388 5.011932 4.862172 3.404277 7.324499 2.474298 1.560230 2.412417 1.551745 0.000000 6.604106 7.253159 7.370963 1.230238 3.682793 3.708642 3.690560 4.384125 4.602809 1.520767 2.876856 2.499175 2.516167 3.235528 0.000000 8.419944 8.664017 8.693571 3.600703 1.308478 2.770605 4.007204 3.206960 5.999016 2.802884 1.496601 2.463098 3.113768 2.492558 2.457765 0.000000 7.025107 7.352798 7.378118 2.379203 2.376320 2.354320 3.187071 3.514916 4.655608 2.543880 2.533861 2.856378 3.162379 3.204808 1.471373 1.400315 0.000000 6.335274 6.410807 6.334797 2.957670 2.803251 1.249071 2.702652 3.734601 3.795458 3.915652 3.847666 4.260882 4.483905 4.498593 2.578395 2.451142 1.451603 0.000000 4.861249 4.947332 4.874142 2.818867 4.305550 2.340517 2.842246 4.836133 2.392905 4.594945 5.123863 5.233761 5.298131 5.660004 3.080809 3.848788 2.592578 1.505052 0.000000 4.087421 4.672711 4.107921 2.971259 5.282055 3.408272 2.386628 5.014468 1.331508 5.011267 5.880314 5.966095 5.486235 6.081052 3.550394 4.727036 3.421479 2.581190 1.408205 0.000000 4.606780 4.145613 4.591350 3.595947 5.033496 2.980937 4.193272 6.082289 2.772121 5.422615 5.940682 5.880927 6.370180 6.713613 3.956190 4.679842 3.523526 2.465680 1.390446 2.404826 0.000000 4.996597 5.961373 5.042360 3.179181 5.297565 3.874792 1.419454 4.192893 2.402610 4.820392 5.684867 5.935419 4.865838 5.502005 3.586746 4.694806 3.552684 3.078854 2.556465 1.505094 3.809200 0.000000 3.474059 2.753815 3.451720 4.293105 6.413697 4.283001 4.958936 7.213697 2.402950 6.408811 7.213578 7.021277 7.378577 7.897793 4.948844 6.007358 4.770021 3.759028 2.407694 2.753653 1.393228 4.256682 0.000000 2.376565 2.380582 2.377089 4.309935 7.012193 4.869861 4.626524 7.235812 1.334672 6.617763 7.667888 7.487244 7.412563 8.099050 5.160093 6.506576 5.170994 4.217633 2.713897 2.294579 2.369526 3.643407 1.384473 0.000000 1.354825 1.351312 1.355849 5.532216 8.523601 6.352756 5.888283 8.619854 2.391329 7.904141 9.117849 8.848244 8.699938 9.495698 6.504983 7.998183 6.645363 5.727514 4.223027 3.635123 3.780689 4.780719 2.529260 1.511541 0.000000 7.352343 8.271507 7.227708 4.441750 4.769357 4.228806 1.426520 2.389960 4.732843 4.975884 5.158530 5.895774 4.325119 4.524878 4.227771 4.395190 3.884451 3.819541 4.189765 3.680449 5.567451 2.374405 6.341708 5.927794 7.107607 0.000000 8.642314 9.339347 8.316815 5.479630 4.361927 4.243847 2.389196 1.422632 5.902263 5.579326 5.103812 6.174626 4.781676 4.480125 4.981751 4.358666 4.288862 4.227834 4.963193 4.765982 6.280424 3.684828 7.219026 6.993135 8.248847 1.508064 0.000000 10.290182 10.663601 9.955361 6.416885 3.286431 4.253986 4.136671 1.421101 7.484107 5.844003 4.400822 5.836688 5.086293 4.069716 5.532414 3.836283 4.492955 4.648978 5.879205 6.213340 7.004194 5.507033 8.201925 8.347660 9.752932 3.683329 2.370093 0.000000 7.725187 8.623757 8.904586 2.489635 5.153103 5.759617 5.499776 5.801182 6.242704 1.089584 3.362429 2.219847 2.221655 3.400904 2.121541 3.849660 3.425257 4.682943 5.099532 5.391494 5.811024 5.258502 6.627178 6.765554 7.924403 5.679831 6.449771 6.888852 0.000000 10.338711 10.613333 10.761858 5.136799 2.440549 4.727546 5.908923 4.330013 8.041112 3.369173 1.089881 2.227249 3.412900 2.221872 3.911844 2.115345 3.390600 4.551443 5.922270 6.785883 6.641712 6.634945 7.966490 8.527369 10.000161 5.962196 5.678472 4.517701 4.303913 0.000000 8.758481 9.029650 9.585602 3.646569 3.696932 4.856782 6.055309 5.733638 6.997446 2.211108 2.210147 1.092469 3.417981 3.411506 2.719875 2.707704 2.960115 4.186005 5.072951 5.982583 5.470297 6.221314 6.598277 7.232646 8.578961 6.489647 6.797246 6.413985 2.679800 2.672274 0.000000 9.848219 10.403938 10.772062 4.428264 4.430670 6.030626 6.622429 5.833656 8.048214 2.178324 2.171337 1.092967 2.737372 2.698301 3.454604 3.418240 3.928166 5.346192 6.305932 6.980738 6.942600 6.865994 8.048784 8.491654 9.815126 6.683973 6.918439 6.470051 2.533399 2.543888 1.775728 0.000000 9.291619 10.362205 10.229684 4.081614 5.245260 6.413543 5.565724 4.965909 7.427155 2.177222 3.222038 2.931441 1.091707 2.194970 3.400555 4.120157 4.213470 5.549472 6.288351 6.395803 7.327363 5.720348 8.270691 8.251856 9.467798 5.145514 5.619821 5.922692 2.398050 4.029287 3.953951 2.846352 0.000000 8.089656 9.165252 8.794497 3.179270 4.524062 5.182539 3.845877 3.654794 5.974569 2.212117 3.210240 3.346086 1.092059 2.211346 2.592616 3.450828 3.210793 4.303899 4.955575 4.892986 6.156943 4.051510 7.074932 6.930080 8.169470 3.421025 4.076943 4.857379 2.767116 4.197393 4.238396 3.797965 1.759700 0.000000 9.698267 10.398600 10.028682 4.713102 3.152877 4.744124 4.340548 2.441445 7.214446 3.276147 2.213123 3.360042 2.215387 1.089504 3.664832 2.623283 3.338264 4.393965 5.599256 5.930759 6.758675 5.199367 7.951669 8.082115 9.488930 3.829360 3.539332 3.073103 4.243875 2.727703 4.266146 3.763377 2.926182 2.391281 0.000000 10.643692 11.377953 11.241315 5.281046 4.079745 6.009233 5.905130 4.197854 8.394084 3.167593 2.162618 2.842762 2.195452 1.092031 4.191962 3.394642 4.238894 5.553628 6.734930 7.163136 7.751874 6.552298 8.942617 9.162644 10.548713 5.447266 5.288792 4.634799 3.925589 2.410741 3.868271 2.703738 2.339135 2.971105 1.767920 0.000000 5.531444 4.811997 5.507149 4.077626 4.747550 2.900060 4.871153 6.331945 3.855779 5.554583 5.781545 5.728943 6.603707 6.772902 4.204283 4.532436 3.599748 2.641240 2.148603 3.393639 1.083695 4.698771 2.152768 3.362179 4.674461 6.202791 6.733194 7.100364 5.995985 6.342744 5.165441 6.776452 7.569767 6.552917 6.879056 7.758242 0.000000 5.162492 6.364049 5.629443 2.555214 5.423664 4.407884 2.076593 4.365927 2.926334 4.111447 5.334653 5.397145 4.127960 5.014398 3.059935 4.591599 3.445783 3.410224 3.022585 2.127157 4.253373 1.098894 4.713733 4.113388 5.195734 2.577770 3.997072 5.764268 4.417216 6.361513 5.772729 6.240101 4.874148 3.281512 4.858544 6.016822 5.097440 0.000000 4.825280 5.962513 4.685073 4.120432 6.295259 4.761854 2.082221 4.864938 2.493053 5.813937 6.729276 6.990694 5.754116 6.433278 4.636493 5.755740 4.645186 4.089057 3.409094 2.133134 4.517025 1.096219 4.700857 3.817495 4.680437 2.731949 4.068029 6.137467 6.178793 7.675163 7.300697 7.891710 6.531916 4.844975 6.057632 7.454044 5.486127 1.778233 0.000000 3.760985 2.436795 3.720097 5.146054 7.133712 5.037425 6.018450 8.185651 3.375741 7.195953 7.966892 7.696789 8.272999 8.768220 5.790286 6.782195 5.612540 4.627391 3.396699 3.834441 2.162380 5.336498 1.081336 2.157589 2.768410 7.410217 8.243794 9.111267 7.359608 8.658459 7.152177 8.700561 9.146295 8.041763 8.874331 9.788928 2.500205 5.771950 5.747979 0.000000 7.335671 8.409570 7.122463 5.138165 5.851625 5.126971 2.077842 3.329400 4.879128 5.861639 6.220281 6.892032 5.164650 5.491661 5.111177 5.485318 4.896568 4.723930 4.843111 4.058342 6.183727 2.628686 6.773388 6.156442 7.166531 1.098540 2.136659 4.493288 6.458222 7.037332 7.497407 7.649651 5.875159 4.166471 4.790275 6.361660 6.927691 2.880479 2.525428 7.846563 0.000000 7.496309 8.560821 7.679938 3.955975 4.752821 4.602860 2.076066 2.584526 5.031159 4.188467 4.620776 5.219862 3.385255 3.793124 3.688171 4.130849 3.654258 3.978856 4.420018 3.961271 5.805695 2.653183 6.609995 6.217286 7.404909 1.098523 2.152208 3.960454 4.830813 5.501528 5.922374 5.912605 4.120631 2.405932 3.230731 4.675397 6.412511 2.379989 3.158713 7.676912 1.782209 0.000000 9.453152 10.281856 9.157501 6.269349 5.185916 5.322858 3.330092 2.078316 6.789735 6.164591 5.687253 6.779885 5.135672 4.814586 5.764260 5.165869 5.206141 5.284542 6.006957 5.709876 7.344969 4.490085 8.249652 7.943755 9.141368 2.136561 1.099869 2.685976 6.995766 6.212709 7.511914 7.405179 5.820957 4.399651 3.810060 5.462525 7.816462 4.677611 4.731730 9.288499 2.388390 2.540664 0.000000 8.665038 9.186641 8.066157 6.052854 4.642134 4.131797 2.574455 2.078111 5.886886 6.394112 5.809348 6.920135 5.749358 5.388236 5.620935 4.865086 4.751905 4.365119 5.007032 4.829111 6.228899 3.914702 7.119191 6.911867 8.131762 2.144983 1.098984 2.597869 7.281632 6.311828 7.429357 7.734666 6.641848 5.070068 4.452847 6.220039 6.670539 4.486546 4.172250 8.105998 2.528169 3.058090 1.781089 0.000000 11.061512 11.554940 10.724894 7.195356 4.300887 5.324814 4.802014 2.088859 8.270064 6.497241 5.109698 6.539719 5.523949 4.508037 6.328910 4.761589 5.426608 5.658282 6.829321 7.027863 8.008977 6.154522 9.166803 9.217605 10.582676 4.059784 2.646424 1.098912 7.505519 5.190066 7.222278 7.058132 6.226157 5.245402 3.447263 4.899980 8.157408 6.354130 6.676424 10.105575 4.698967 4.286842 2.492316 2.938666 0.000000 10.268871 10.470322 9.714437 6.850834 3.531073 4.040805 4.239332 2.086428 7.434072 6.560704 5.117062 6.534262 5.967112 5.005216 6.043781 4.304321 4.850459 4.686626 5.844296 6.219117 6.871877 5.650289 8.038320 8.224970 9.607008 4.019792 2.677994 1.098284 7.610935 5.197654 6.979315 7.256122 6.870447 5.697272 4.063158 5.633679 6.938354 6.099761 6.213446 8.903395 4.747803 4.539283 3.131270 2.431186 1.786960 0.000000 10.675271 10.964375 10.457393 6.426299 2.700995 4.277605 4.741890 2.032976 7.911383 5.548914 3.759308 5.272616 4.883752 3.633866 5.403637 3.377443 4.331788 4.687223 6.068070 6.600070 7.097897 6.040620 8.383027 8.676335 10.134735 4.422204 3.288856 1.090261 6.624077 3.665191 5.817050 5.836198 5.695841 4.894278 2.780581 4.082496 7.049056 6.203697 6.797480 9.237461 5.339500 4.519170 3.641510 3.600962 1.783674 1.781203 0.000000 8.534510 8.440617 8.348624 4.700915 1.009151 1.587864 3.895318 3.133119 5.932835 4.576525 3.225511 4.273066 4.815403 4.081069 3.822554 1.869885 2.365264 2.223066 3.674313 4.691285 4.359787 4.841305 5.725822 6.337830 7.841370 4.528019 4.167968 3.377759 5.584570 3.425708 4.279041 5.220118 5.864747 4.899577 3.801643 4.940083 4.098782 5.154645 5.793284 6.443551 5.560883 4.715385 5.114519 4.243012 4.466996 3.347799 3.057109 0.000000 C19H20F3NO5 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3816,-.5817,-1.4083;-5.9919,-.7711,.6703;-5.682,1.1974,-.2007;-.0315,-1.7819,-1.1563;3.013,-.2003,2.1153;.639,.5777,2.2548;.3298,1.9131,-.601;3.1389,2.1121,.0374;-2.9262,.5626,-.5661;2.2644,-2.444,-1.2384;3.7541,-1.6942,.4262;3.1504,-2.9998,-.1136;3.2064,-1.4281,-1.9583;4.227,-.9809,-.8783;1.0815,-1.6999,-.6385;2.6626,-.8899,1.06;1.3592,-.8756,.5483;.3566,-.076,1.2285;-1.0946,-.0875,.8298;-1.6226,.575,-.2951;-1.9728,-.742,1.6864;-.7587,1.3104,-1.2841;-3.3344,-.7687,1.3922;-3.7454,-.1059,.2484;-5.198,-.0687,-.1679;1.3226,2.4359,-1.4819;2.3999,3.1042,-.6652;4.0999,2.6644,.9267;1.8683,-3.2011,-1.9145;4.5581,-1.8244,1.1504;2.595,-3.5639,.6392;3.9377,-3.6397,-.5204;3.7074,-1.9329,-2.7866;2.6498,-.5873,-2.3775;4.2709,.1013,-.76;5.2309,-1.3406,-1.1135;-1.5962,-1.243,2.5704;-.3929,.5917,-2.0306;-1.3649,2.0631,-1.8015;-4.0379,-1.2808,2.0342;.874,3.1755,-2.1591;1.7503,1.6252,-2.0874;3.0622,3.668,-1.3384;1.9446,3.8127,.0408;4.8172,3.3036,.3933;3.6164,3.2558,1.7158;4.6349,1.8324,1.3853;2.1951,.3072,2.4182; 0.3351413 0.1042381 0.0957114 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= 736 RedAO= T EigKep= 1.28D-06 NBF= 736 NBsUse= 733 1.00D-06 EigRej= 8.96D-07 NBFU= 733 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= 759 759 759 759 759 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1466.95344537777 -1466.95344537778 -0.000000000012 -1466.95344538 2 1.461420854263e+03 -9.194212803171e+03 3.389022382476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414395770 LenY= 1413811310 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 3.9905 310.69 0.0208 0.000 100 105 -0.12707 101 105 0.15478 104 105 0.65614 104 106 0.10280 -1466.80679545 2 Singlet-A 4.1732 297.10 0.0033 0.000 100 105 -0.12542 101 105 0.10335 101 107 0.10538 104 106 -0.23476 104 107 0.54229 104 108 0.27348 3 Singlet-A 4.2128 294.30 0.0073 0.000 98 105 -0.15089 100 105 0.41564 101 105 -0.40499 103 105 0.20305 104 105 0.21190 104 107 0.13810 4 Singlet-A 4.3395 285.71 0.0649 0.000 100 105 -0.18839 102 105 0.15646 103 105 0.64357 5 Singlet-A 4.5498 272.51 0.0678 0.000 102 105 0.66485 103 105 -0.13029 103 106 0.11313 6 Singlet-A 4.6550 266.35 0.0838 0.000 104 106 0.63445 104 107 0.25999 7 Singlet-A 4.7388 261.64 0.0549 0.000 100 105 0.42918 101 105 0.46502 102 106 0.10776 103 106 -0.20787 8 Singlet-A 4.8011 258.24 0.1341 0.000 100 105 0.11448 101 105 0.16612 102 105 -0.10940 103 106 0.63254 103 107 0.11328 9 Singlet-A 4.8933 253.38 0.0059 0.000 98 105 -0.21491 98 106 0.18246 99 105 -0.14433 99 106 0.21339 100 106 0.52222 101 105 0.14432 101 106 -0.19895 10 Singlet-A 5.0745 244.33 0.0188 0.000 99 105 0.13271 101 106 0.12224 102 106 -0.28312 103 106 -0.10959 103 107 0.57749 PT40905.200S 2024-09-12T05:11:28.000 -24.72445 -24.71996 -24.71987 -19.17931 -19.13633 -19.13482 -19.12811 -19.11199 -14.33470 -10.43779 -10.28899 -10.28510 -10.26659 -10.24233 -10.23768 -10.22369 -10.21805 -10.21501 -10.21114 -10.20654 -10.20446 -10.20112 -10.19200 -10.19025 -10.18137 -10.17606 -10.17216 -10.17193 -1.32712 -1.24091 -1.23648 -1.10933 -1.05971 -1.05084 -1.04475 -1.03313 -0.97721 -0.87777 -0.83479 -0.82409 -0.79523 -0.77146 -0.75259 -0.73628 -0.72180 -0.71136 -0.67691 -0.66602 -0.65492 -0.63432 -0.62607 -0.60683 -0.60593 -0.60559 -0.60101 -0.57864 -0.57294 -0.55539 -0.53177 -0.52533 -0.50838 -0.50058 -0.49682 -0.48957 -0.48535 -0.48316 -0.48142 -0.47943 -0.46912 -0.46467 -0.46217 -0.45645 -0.44937 -0.44763 -0.44580 -0.44415 -0.43587 -0.42463 -0.42083 -0.41957 -0.41656 -0.41270 -0.40418 -0.39939 -0.39501 -0.39013 -0.38193 -0.36860 -0.36629 -0.35466 -0.35190 -0.34441 -0.34118 -0.33975 -0.33488 -0.32471 -0.31058 -0.29887 -0.29050 -0.27728 -0.27382 -0.26553 -0.25810 -0.25272 -0.07342 -0.05655 -0.04653 -0.03362 0.00415 0.01177 0.01577 0.01694 0.02594 0.02985 0.03307 0.03589 0.03799 0.04552 0.04571 0.05253 0.05331 0.05916 0.06033 0.06189 0.06471 0.06825 0.07341 0.07478 0.07537 0.08412 0.08552 0.08874 0.09331 0.09750 0.09869 0.10310 0.10777 0.10837 0.10978 0.11324 0.11710 0.12060 0.12217 0.12722 0.12855 0.13234 0.13650 0.13876 0.14013 0.14559 0.14597 0.15188 0.15408 0.15723 0.15857 0.16273 0.16711 0.16955 0.17172 0.17200 0.17689 0.17757 0.18064 0.18270 0.18345 0.18584 0.18767 0.19058 0.19299 0.19472 0.19753 0.20024 0.20193 0.20308 0.20787 0.20906 0.21107 0.21379 0.21434 0.21975 0.22028 0.22307 0.22438 0.22771 0.23147 0.23235 0.23346 0.23698 0.23910 0.23946 0.24371 0.24612 0.24641 0.24993 0.25283 0.25403 0.25874 0.26074 0.26531 0.26657 0.26794 0.27079 0.27539 0.27654 0.28358 0.28413 0.28609 0.28764 0.29047 0.29129 0.29639 0.29929 0.30011 0.30170 0.30322 0.30835 0.31677 0.31894 0.32361 0.32635 0.32840 0.33368 0.33491 0.33892 0.34100 0.34473 0.34778 0.35078 0.35436 0.35958 0.36021 0.36434 0.36479 0.36967 0.37022 0.37509 0.37801 0.38228 0.38265 0.38483 0.38834 0.39247 0.39609 0.39983 0.40570 0.40755 0.40975 0.41307 0.41797 0.42179 0.42706 0.43308 0.43547 0.44314 0.44559 0.45011 0.45533 0.46412 0.46876 0.47323 0.47924 0.48353 0.48699 0.49389 0.49810 0.51301 0.52271 0.52345 0.52967 0.53520 0.53686 0.54369 0.54831 0.55249 0.55873 0.56047 0.56253 0.57259 0.57582 0.58051 0.58651 0.59108 0.59481 0.60241 0.61480 0.61756 0.61911 0.62723 0.63611 0.64118 0.64524 0.64751 0.65271 0.65724 0.66271 0.66574 0.67188 0.67587 0.67864 0.67870 0.68982 0.69182 0.69550 0.69932 0.70414 0.70519 0.71293 0.71844 0.72239 0.72568 0.72712 0.72928 0.73624 0.73985 0.74198 0.74691 0.74990 0.75587 0.75677 0.76449 0.76579 0.77244 0.77441 0.77761 0.78176 0.78309 0.78993 0.79952 0.80404 0.81103 0.82057 0.82782 0.83739 0.83763 0.85272 0.85463 0.86243 0.87562 0.88194 0.89325 0.90437 0.91616 0.92583 0.93623 0.94855 0.95277 0.96048 0.97637 0.98317 0.99097 1.00112 1.00709 1.01183 1.01924 1.02870 1.03052 1.04286 1.04377 1.05750 1.06820 1.07576 1.08482 1.08684 1.09060 1.09712 1.11041 1.12013 1.12179 1.13997 1.14389 1.15883 1.16117 1.17904 1.18721 1.18855 1.20278 1.21376 1.21484 1.22473 1.22587 1.24576 1.25236 1.25983 1.26702 1.27003 1.28364 1.28515 1.29471 1.30431 1.30703 1.32679 1.33223 1.33821 1.34906 1.35483 1.36553 1.38256 1.38474 1.40039 1.41076 1.41901 1.42500 1.42964 1.43064 1.43594 1.44030 1.45679 1.46268 1.46681 1.47751 1.47954 1.48969 1.49251 1.49644 1.50039 1.51660 1.51921 1.52155 1.52722 1.53305 1.53632 1.54225 1.55128 1.55676 1.56102 1.56798 1.57341 1.57938 1.58750 1.59536 1.59769 1.60477 1.61185 1.61333 1.62106 1.62186 1.62676 1.62925 1.63014 1.64680 1.64831 1.65460 1.65843 1.66345 1.67317 1.67940 1.68019 1.68663 1.69463 1.70301 1.70926 1.71896 1.72348 1.73562 1.73936 1.74479 1.75194 1.75769 1.76593 1.77744 1.78017 1.78164 1.78710 1.79715 1.80906 1.81458 1.81857 1.82785 1.83399 1.84590 1.84843 1.85114 1.86116 1.86764 1.87401 1.87967 1.88066 1.89374 1.90103 1.91635 1.92155 1.92311 1.93812 1.94556 1.95196 1.95706 1.96891 1.97461 1.98453 1.99647 2.00914 2.01973 2.02845 2.03036 2.04290 2.04822 2.05986 2.06532 2.07603 2.08314 2.08990 2.10052 2.10741 2.11522 2.12184 2.14266 2.14516 2.16026 2.16162 2.17056 2.17613 2.19755 2.20133 2.21236 2.21818 2.21855 2.24381 2.24685 2.25087 2.26118 2.26860 2.27546 2.29686 2.31802 2.33945 2.34655 2.35725 2.36910 2.38019 2.40405 2.41930 2.45668 2.46023 2.47721 2.48695 2.49603 2.50094 2.50400 2.51801 2.52939 2.53334 2.54187 2.55090 2.55840 2.56471 2.57831 2.58801 2.60091 2.62137 2.62545 2.63428 2.63856 2.64896 2.66079 2.66978 2.69104 2.70024 2.70414 2.72444 2.73732 2.74348 2.75194 2.75745 2.76309 2.78687 2.79239 2.79537 2.80559 2.81163 2.81836 2.83435 2.84734 2.84922 2.86418 2.86484 2.87609 2.89336 2.89728 2.90924 2.91360 2.91814 2.92032 2.92552 2.93906 2.94832 2.95599 2.97449 2.98199 2.98465 2.99121 3.00559 3.00943 3.02798 3.05169 3.06316 3.06800 3.08317 3.09176 3.09278 3.10090 3.10520 3.12053 3.13914 3.16690 3.17169 3.18984 3.20443 3.21918 3.22299 3.24425 3.24638 3.26044 3.27207 3.27667 3.28290 3.30047 3.31894 3.33984 3.35050 3.36230 3.37598 3.38211 3.40733 3.43104 3.45102 3.47888 3.51576 3.53091 3.58180 3.60165 3.61637 3.65016 3.68733 3.70326 3.72027 3.73872 3.74204 3.76236 3.76549 3.77791 3.77956 3.78398 3.80744 3.83222 3.83444 3.84491 3.86391 3.87844 3.89224 3.89719 3.91181 3.92083 3.96680 3.97534 3.98362 4.00068 4.03932 4.07384 4.08343 4.11805 4.13110 4.13572 4.14299 4.15978 4.16243 4.16679 4.19130 4.19843 4.28309 4.29842 4.31126 4.31299 4.33064 4.42082 4.44293 4.46690 4.53628 4.70818 4.89280 4.92837 5.08307 5.09502 5.14324 5.15459 5.20064 5.25973 5.29246 5.29549 5.46844 5.48708 5.51585 5.67252 5.72286 5.74146 5.81912 5.85238 6.30331 6.33471 6.35654 6.37504 6.38599 6.42295 6.46964 6.71212 6.75086 23.51409 23.68080 23.75371 23.84140 23.85073 23.86298 23.87897 23.88230 23.91526 23.92559 23.94441 23.94991 23.96605 24.00259 24.00445 24.04367 24.06861 24.08287 24.13918 35.68940 49.94825 49.96307 49.98031 50.03804 50.04737 66.74354 66.75887 66.82810 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 48 F F F O O O O O N C 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 -0.111162 -0.152449 -0.108690 -0.288467 -0.162316 -0.265595 -0.042821 -0.198934 0.040591 0.382626 0.501699 -0.883037 -0.467397 -0.321873 -1.067675 -0.597642 1.291415 -0.249722 0.695974 -0.549705 -0.268258 -0.078458 -0.080210 -0.859729 0.974865 -0.109775 -0.296115 -0.328747 0.172582 0.185602 0.168605 0.177410 0.174478 0.167058 0.174944 0.172442 0.175752 0.191469 0.187475 0.184017 0.173065 0.162357 0.175601 0.164830 0.150587 0.160532 0.173669 0.309129 -0.00000 10.3805 -0.9283 0.1907 10.4236 -165.6537 -148.3063 -160.8165 1.4770 -16.9243 -11.1875 -7.3949 9.9525 -2.5577 1.4770 -16.9243 -11.1875 182.8214 36.5757 -10.1603 46.5129 -26.6657 29.1677 -17.7592 4.3307 -5.4946 16.9625 -10376.9606 -2533.0842 -1527.7117 65.3949 -133.5093 80.9087 -33.6538 -20.8730 -40.7458 -1912.6920 -1877.1539 -659.4864 21.9713 -16.8903 33.5725 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 ALCAMI 2024-09-12T00:00:00.000 0 Electronic spectrum bicyclopyrone CONF797 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1466.9534454 RMSD=2.671e-10 PG=C01 [X(C19H20F3N1O5)] 0 -4.5466275781 -2.980586604 -1.1261617957 0 -5.0827377126 -3.0797922359 0.9790044794 0 -5.5938429832 -1.3221137967 -0.1952428035 0 0.8087401004 -1.7986709721 -0.9008549281 0 2.825049416 1.3912535412 1.9683510188 0 0.3394407013 1.1259221095 2.078837605 0 -0.4141867086 1.7503064024 -0.9338688501 0 2.0385639496 3.1930015917 -0.443233972 0 -2.8141507729 -0.8052535629 -0.5656296475 0 3.1734241369 -1.4529736684 -0.9694800428 0 4.168182066 0.0962383622 0.5011701968 0 4.1774932427 -1.4086898122 0.1920554294 0 3.6285546745 -0.263659327 -1.8728580655 0 4.3394063313 0.7286880597 -0.9148131163 0 1.7715582817 -1.1829847083 -0.4454466342 0 2.8234113708 0.4633030788 1.0458441335 0 1.6472712826 -0.1440587375 0.5890213199 0 0.3839828489 0.2630011254 1.1768604177 0 -0.9191345427 -0.4111679291 0.8413547528 0 -1.6419857377 -0.211384734 -0.3505404009 0 -1.4702743123 -1.2288152507 1.8216794565 0 -1.1336167965 0.6521318564 -1.4735755787 0 -2.6885404001 -1.8631822828 1.5882454823 0 -3.3046508195 -1.6174848719 0.3730068367 0 -4.6287036174 -2.2514003244 0.0127422481 0 0.296585493 2.4935446534 -1.9224832221 0 0.9748031877 3.6666190074 -1.2605353202 0 2.6571195936 4.225210027 0.3127180163 0 3.1474628145 -2.4012563817 -1.5054635507 0 4.9324315828 0.4256598472 1.2049057933 0 3.8851609492 -2.0275492307 1.0435506852 0 5.1707645651 -1.7192363263 -0.1419357961 0 4.3176028884 -0.6374926319 -2.6326517533 0 2.7852190892 0.1940778632 -2.3942541285 0 3.926218398 1.7355096048 -0.9658524535 0 5.4083389335 0.7859513413 -1.1307685997 0 -0.9451961416 -1.3841255737 2.7568619332 0 -0.4808734659 0.0433270007 -2.1145519658 0 -1.9825131176 0.995031628 -2.0764780602 0 -3.1338852812 -2.5140709335 2.3280424589 0 -0.3989946416 2.8651084539 -2.6872698306 0 1.0397266111 1.8498053605 -2.4124777987 0 1.362077063 4.3418905541 -2.0375415465 0 0.2460473612 4.2229368479 -0.654571903 0 3.0590622091 5.0126833283 -0.3399197274 0 1.9490313186 4.6777977971 1.0198268137 0 3.4759619815 3.7725668814 0.8724333659 0 1.861798689 1.5542319082 2.2212775502 Gaussian 16 12-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H20F3NO5)] 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.5466,-2.9806,-1.1262;-5.0827,-3.0798,.979;-5.5938,-1.3221,-.1952;.8087,-1.7987,-.9009;2.825,1.3913,1.9684;.3394,1.1259,2.0788;-.4142,1.7503,-.9339;2.0386,3.193,-.4432;-2.8142,-.8053,-.5656;3.1734,-1.453,-.9695;4.1682,.0962,.5012;4.1775,-1.4087,.1921;3.6286,-.2637,-1.8729;4.3394,.7287,-.9148;1.7716,-1.183,-.4454;2.8234,.4633,1.0458;1.6473,-.1441,.589;.384,.263,1.1769;-.9191,-.4112,.8414;-1.642,-.2114,-.3505;-1.4703,-1.2288,1.8217;-1.1336,.6521,-1.4736;-2.6885,-1.8632,1.5882;-3.3047,-1.6175,.373;-4.6287,-2.2514,.0127;.2966,2.4935,-1.9225;.9748,3.6666,-1.2605;2.6571,4.2252,.3127;3.1475,-2.4013,-1.5055;4.9324,.4257,1.2049;3.8852,-2.0275,1.0436;5.1708,-1.7192,-.1419;4.3176,-.6375,-2.6327;2.7852,.1941,-2.3943;3.9262,1.7355,-.9659;5.4083,.786,-1.1308;-.9452,-1.3841,2.7569;-.4809,.0433,-2.1146;-1.9825,.995,-2.0765;-3.1339,-2.5141,2.328;-.399,2.8651,-2.6873;1.0397,1.8498,-2.4125;1.3621,4.3419,-2.0375;.246,4.2229,-.6546;3.0591,5.0127,-.3399;1.949,4.6778,1.0198;3.476,3.7726,.8724;1.8618,1.5542,2.2213; oldchk=opt-b3lyp-pople.chk #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 bicyclopyrone CONF797 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 48 19 19 19 16 16 16 16 16 14 12 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 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1 1 0 0 0 0 0 2 0 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 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1440 A 1272 A 1272 1844 1440 104 104 2876.8743033641 48 48 48 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 -0.0607805340 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.174622 0.000000 2.171129 2.174746 0.000000 5.488866 6.315430 6.458952 0.000000 9.112114 9.137951 9.106111 4.740619 0.000000 7.142065 6.949654 6.809418 4.201435 2.502171 0.000000 6.284536 6.984576 6.067468 3.753915 4.363995 3.167682 0.000000 9.052311 9.596022 8.871381 5.161267 3.111366 3.677048 2.887573 0.000000 2.836855 3.564535 2.851494 3.771550 6.560966 4.546184 3.525098 6.288868 0.000000 7.871299 8.637554 8.802360 2.390805 4.103882 4.896367 4.809701 4.811437 6.036033 0.000000 9.384187 9.792600 9.889077 4.103926 2.373539 4.267147 5.078719 3.875192 7.120655 2.356356 0.000000 8.962078 9.442656 9.779392 3.563009 3.581063 4.971403 5.685990 5.114115 7.058421 1.535995 1.536375 0.000000 8.647130 9.589074 9.433310 3.354460 4.259019 5.325890 4.613189 4.064530 6.596258 1.561315 2.461043 2.424107 0.000000 9.631458 10.337692 10.168235 4.342044 3.323388 5.011932 4.862172 3.404277 7.324499 2.474298 1.560230 2.412417 1.551745 0.000000 6.604106 7.253159 7.370963 1.230238 3.682793 3.708642 3.690560 4.384125 4.602809 1.520767 2.876856 2.499175 2.516167 3.235528 0.000000 8.419944 8.664017 8.693571 3.600703 1.308478 2.770605 4.007204 3.206960 5.999016 2.802884 1.496601 2.463098 3.113768 2.492558 2.457765 0.000000 7.025107 7.352798 7.378118 2.379203 2.376320 2.354320 3.187071 3.514916 4.655608 2.543880 2.533861 2.856378 3.162379 3.204808 1.471373 1.400315 0.000000 6.335274 6.410807 6.334797 2.957670 2.803251 1.249071 2.702652 3.734601 3.795458 3.915652 3.847666 4.260882 4.483905 4.498593 2.578395 2.451142 1.451603 0.000000 4.861249 4.947332 4.874142 2.818867 4.305550 2.340517 2.842246 4.836133 2.392905 4.594945 5.123863 5.233761 5.298131 5.660004 3.080809 3.848788 2.592578 1.505052 0.000000 4.087421 4.672711 4.107921 2.971259 5.282055 3.408272 2.386628 5.014468 1.331508 5.011267 5.880314 5.966095 5.486235 6.081052 3.550394 4.727036 3.421479 2.581190 1.408205 0.000000 4.606780 4.145613 4.591350 3.595947 5.033496 2.980937 4.193272 6.082289 2.772121 5.422615 5.940682 5.880927 6.370180 6.713613 3.956190 4.679842 3.523526 2.465680 1.390446 2.404826 0.000000 4.996597 5.961373 5.042360 3.179181 5.297565 3.874792 1.419454 4.192893 2.402610 4.820392 5.684867 5.935419 4.865838 5.502005 3.586746 4.694806 3.552684 3.078854 2.556465 1.505094 3.809200 0.000000 3.474059 2.753815 3.451720 4.293105 6.413697 4.283001 4.958936 7.213697 2.402950 6.408811 7.213578 7.021277 7.378577 7.897793 4.948844 6.007358 4.770021 3.759028 2.407694 2.753653 1.393228 4.256682 0.000000 2.376565 2.380582 2.377089 4.309935 7.012193 4.869861 4.626524 7.235812 1.334672 6.617763 7.667888 7.487244 7.412563 8.099050 5.160093 6.506576 5.170994 4.217633 2.713897 2.294579 2.369526 3.643407 1.384473 0.000000 1.354825 1.351312 1.355849 5.532216 8.523601 6.352756 5.888283 8.619854 2.391329 7.904141 9.117849 8.848244 8.699938 9.495698 6.504983 7.998183 6.645363 5.727514 4.223027 3.635123 3.780689 4.780719 2.529260 1.511541 0.000000 7.352343 8.271507 7.227708 4.441750 4.769357 4.228806 1.426520 2.389960 4.732843 4.975884 5.158530 5.895774 4.325119 4.524878 4.227771 4.395190 3.884451 3.819541 4.189765 3.680449 5.567451 2.374405 6.341708 5.927794 7.107607 0.000000 8.642314 9.339347 8.316815 5.479630 4.361927 4.243847 2.389196 1.422632 5.902263 5.579326 5.103812 6.174626 4.781676 4.480125 4.981751 4.358666 4.288862 4.227834 4.963193 4.765982 6.280424 3.684828 7.219026 6.993135 8.248847 1.508064 0.000000 10.290182 10.663601 9.955361 6.416885 3.286431 4.253986 4.136671 1.421101 7.484107 5.844003 4.400822 5.836688 5.086293 4.069716 5.532414 3.836283 4.492955 4.648978 5.879205 6.213340 7.004194 5.507033 8.201925 8.347660 9.752932 3.683329 2.370093 0.000000 7.725187 8.623757 8.904586 2.489635 5.153103 5.759617 5.499776 5.801182 6.242704 1.089584 3.362429 2.219847 2.221655 3.400904 2.121541 3.849660 3.425257 4.682943 5.099532 5.391494 5.811024 5.258502 6.627178 6.765554 7.924403 5.679831 6.449771 6.888852 0.000000 10.338711 10.613333 10.761858 5.136799 2.440549 4.727546 5.908923 4.330013 8.041112 3.369173 1.089881 2.227249 3.412900 2.221872 3.911844 2.115345 3.390600 4.551443 5.922270 6.785883 6.641712 6.634945 7.966490 8.527369 10.000161 5.962196 5.678472 4.517701 4.303913 0.000000 8.758481 9.029650 9.585602 3.646569 3.696932 4.856782 6.055309 5.733638 6.997446 2.211108 2.210147 1.092469 3.417981 3.411506 2.719875 2.707704 2.960115 4.186005 5.072951 5.982583 5.470297 6.221314 6.598277 7.232646 8.578961 6.489647 6.797246 6.413985 2.679800 2.672274 0.000000 9.848219 10.403938 10.772062 4.428264 4.430670 6.030626 6.622429 5.833656 8.048214 2.178324 2.171337 1.092967 2.737372 2.698301 3.454604 3.418240 3.928166 5.346192 6.305932 6.980738 6.942600 6.865994 8.048784 8.491654 9.815126 6.683973 6.918439 6.470051 2.533399 2.543888 1.775728 0.000000 9.291619 10.362205 10.229684 4.081614 5.245260 6.413543 5.565724 4.965909 7.427155 2.177222 3.222038 2.931441 1.091707 2.194970 3.400555 4.120157 4.213470 5.549472 6.288351 6.395803 7.327363 5.720348 8.270691 8.251856 9.467798 5.145514 5.619821 5.922692 2.398050 4.029287 3.953951 2.846352 0.000000 8.089656 9.165252 8.794497 3.179270 4.524062 5.182539 3.845877 3.654794 5.974569 2.212117 3.210240 3.346086 1.092059 2.211346 2.592616 3.450828 3.210793 4.303899 4.955575 4.892986 6.156943 4.051510 7.074932 6.930080 8.169470 3.421025 4.076943 4.857379 2.767116 4.197393 4.238396 3.797965 1.759700 0.000000 9.698267 10.398600 10.028682 4.713102 3.152877 4.744124 4.340548 2.441445 7.214446 3.276147 2.213123 3.360042 2.215387 1.089504 3.664832 2.623283 3.338264 4.393965 5.599256 5.930759 6.758675 5.199367 7.951669 8.082115 9.488930 3.829360 3.539332 3.073103 4.243875 2.727703 4.266146 3.763377 2.926182 2.391281 0.000000 10.643692 11.377953 11.241315 5.281046 4.079745 6.009233 5.905130 4.197854 8.394084 3.167593 2.162618 2.842762 2.195452 1.092031 4.191962 3.394642 4.238894 5.553628 6.734930 7.163136 7.751874 6.552298 8.942617 9.162644 10.548713 5.447266 5.288792 4.634799 3.925589 2.410741 3.868271 2.703738 2.339135 2.971105 1.767920 0.000000 5.531444 4.811997 5.507149 4.077626 4.747550 2.900060 4.871153 6.331945 3.855779 5.554583 5.781545 5.728943 6.603707 6.772902 4.204283 4.532436 3.599748 2.641240 2.148603 3.393639 1.083695 4.698771 2.152768 3.362179 4.674461 6.202791 6.733194 7.100364 5.995985 6.342744 5.165441 6.776452 7.569767 6.552917 6.879056 7.758242 0.000000 5.162492 6.364049 5.629443 2.555214 5.423664 4.407884 2.076593 4.365927 2.926334 4.111447 5.334653 5.397145 4.127960 5.014398 3.059935 4.591599 3.445783 3.410224 3.022585 2.127157 4.253373 1.098894 4.713733 4.113388 5.195734 2.577770 3.997072 5.764268 4.417216 6.361513 5.772729 6.240101 4.874148 3.281512 4.858544 6.016822 5.097440 0.000000 4.825280 5.962513 4.685073 4.120432 6.295259 4.761854 2.082221 4.864938 2.493053 5.813937 6.729276 6.990694 5.754116 6.433278 4.636493 5.755740 4.645186 4.089057 3.409094 2.133134 4.517025 1.096219 4.700857 3.817495 4.680437 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4.687223 6.068070 6.600070 7.097897 6.040620 8.383027 8.676335 10.134735 4.422204 3.288856 1.090261 6.624077 3.665191 5.817050 5.836198 5.695841 4.894278 2.780581 4.082496 7.049056 6.203697 6.797480 9.237461 5.339500 4.519170 3.641510 3.600962 1.783674 1.781203 0.000000 8.534510 8.440617 8.348624 4.700915 1.009151 1.587864 3.895318 3.133119 5.932835 4.576525 3.225511 4.273066 4.815403 4.081069 3.822554 1.869885 2.365264 2.223066 3.674313 4.691285 4.359787 4.841305 5.725822 6.337830 7.841370 4.528019 4.167968 3.377759 5.584570 3.425708 4.279041 5.220118 5.864747 4.899577 3.801643 4.940083 4.098782 5.154645 5.793284 6.443551 5.560883 4.715385 5.114519 4.243012 4.466996 3.347799 3.057109 0.000000 C19H20F3NO5 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 0 379.2022095999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;9;4;5;6;7;8;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nF0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3816,-.5817,-1.4083;-5.9919,-.7711,.6703;-5.682,1.1974,-.2007;-.0315,-1.7819,-1.1563;3.013,-.2003,2.1153;.639,.5777,2.2548;.3298,1.9131,-.601;3.1389,2.1121,.0374;-2.9262,.5626,-.5661;2.2644,-2.444,-1.2384;3.7541,-1.6942,.4262;3.1504,-2.9998,-.1136;3.2064,-1.4281,-1.9583;4.227,-.9809,-.8783;1.0815,-1.6999,-.6385;2.6626,-.8899,1.06;1.3592,-.8756,.5483;.3566,-.076,1.2285;-1.0946,-.0875,.8298;-1.6226,.575,-.2951;-1.9728,-.742,1.6864;-.7587,1.3104,-1.2841;-3.3344,-.7687,1.3922;-3.7454,-.1059,.2484;-5.198,-.0687,-.1679;1.3226,2.4359,-1.4819;2.3999,3.1042,-.6652;4.0999,2.6644,.9267;1.8683,-3.2011,-1.9145;4.5581,-1.8244,1.1504;2.595,-3.5639,.6392;3.9377,-3.6397,-.5204;3.7074,-1.9329,-2.7866;2.6498,-.5873,-2.3775;4.2709,.1013,-.76;5.2309,-1.3406,-1.1135;-1.5962,-1.243,2.5704;-.3929,.5917,-2.0306;-1.3649,2.0631,-1.8015;-4.0379,-1.2808,2.0342;.874,3.1755,-2.1591;1.7503,1.6252,-2.0874;3.0622,3.668,-1.3384;1.9446,3.8127,.0408;4.8172,3.3036,.3933;3.6164,3.2558,1.7158;4.6349,1.8324,1.3853;2.1951,.3072,2.4182; 0.3351413 0.1042381 0.0957114 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= 1272 RedAO= T EigKep= 1.11D-06 NBF= 1272 NBsUse= 1267 1.00D-06 EigRej= 8.63D-07 NBFU= 1267 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= 1422 1422 1422 1422 1422 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1466.95847256385 -1467.00296880111 -0.044496237258 -1467.04781051732 -0.044841716211 -1467.04831701401 -0.000506496694 -1467.04838415755 -0.000067143539 -1467.04838980936 -0.000005651813 -1467.04839097076 -0.000001161397 -1467.04839101166 -0.000000040898 -1467.04839101930 -0.000000007640 -1467.04839101988 -0.000000000587 -1467.04839102022 -0.000000000333 -1467.04839102004 0.000000000174 -1467.04839102 12 1.460982153166e+03 -9.194351032702e+03 3.389504367462e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411405858 LenY= 1409330818 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. PT37350.600S 2024-09-12T06:30:24.000 -24.72211 -24.71785 -24.71778 -19.17806 -19.13616 -19.13310 -19.12841 -19.11038 -14.33247 -10.43251 -10.28581 -10.28251 -10.26351 -10.23886 -10.23486 -10.22143 -10.21599 -10.21311 -10.20860 -10.20422 -10.20268 -10.19845 -10.19025 -10.18749 -10.17958 -10.17467 -10.17113 -10.17078 -1.32094 -1.23606 -1.23193 -1.10560 -1.05566 -1.04815 -1.04069 -1.03083 -0.97330 -0.87581 -0.83185 -0.82097 -0.79277 -0.76936 -0.75096 -0.73336 -0.72054 -0.70920 -0.67420 -0.66438 -0.65240 -0.63175 -0.62397 -0.60494 -0.60341 -0.60223 -0.59777 -0.57573 -0.57154 -0.55353 -0.52931 -0.52307 -0.50696 -0.49931 -0.49541 -0.48772 -0.48326 -0.48145 -0.47952 -0.47800 -0.46781 -0.46324 -0.46079 -0.45557 -0.44779 -0.44600 -0.44427 -0.44254 -0.43382 -0.42336 -0.41985 -0.41834 -0.41493 -0.41133 -0.40282 -0.39779 -0.39329 -0.38900 -0.38098 -0.36682 -0.36509 -0.35392 -0.35094 -0.34372 -0.34068 -0.33897 -0.33433 -0.32462 -0.30927 -0.29742 -0.28939 -0.27619 -0.27276 -0.26546 -0.25754 -0.25157 -0.07204 -0.05535 -0.04534 -0.03230 0.00292 0.01060 0.01417 0.01610 0.02491 0.02860 0.03229 0.03458 0.03691 0.04425 0.04485 0.05145 0.05217 0.05817 0.05870 0.06060 0.06450 0.06818 0.07145 0.07430 0.07455 0.08302 0.08464 0.08762 0.09213 0.09546 0.09737 0.10188 0.10655 0.10694 0.10744 0.11171 0.11684 0.11895 0.12197 0.12560 0.12685 0.12969 0.13431 0.13663 0.13834 0.14347 0.14430 0.14963 0.15217 0.15357 0.15645 0.16059 0.16366 0.16687 0.16851 0.17001 0.17301 0.17533 0.17758 0.18018 0.18165 0.18198 0.18297 0.18767 0.18860 0.19250 0.19561 0.19688 0.20011 0.20168 0.20393 0.20612 0.20724 0.20985 0.21102 0.21323 0.21495 0.21629 0.22056 0.22274 0.22452 0.22619 0.22989 0.23103 0.23233 0.23517 0.23826 0.24057 0.24171 0.24507 0.24848 0.24963 0.25139 0.25579 0.25903 0.26069 0.26363 0.26585 0.26711 0.27092 0.27446 0.27761 0.27961 0.28082 0.28283 0.28429 0.28786 0.29038 0.29253 0.29636 0.29843 0.30285 0.30616 0.31003 0.31262 0.31627 0.31829 0.32098 0.32457 0.32743 0.32944 0.33207 0.33667 0.33845 0.34132 0.34398 0.34594 0.34691 0.35121 0.35362 0.35653 0.35966 0.36146 0.36532 0.36793 0.36838 0.37091 0.37371 0.37721 0.38163 0.38200 0.38324 0.38799 0.39168 0.39341 0.39616 0.39953 0.40182 0.40458 0.40968 0.41173 0.41428 0.41803 0.41891 0.42646 0.42783 0.43359 0.43566 0.43934 0.44267 0.44734 0.44876 0.45317 0.45434 0.46180 0.46335 0.46674 0.47463 0.48004 0.48426 0.48656 0.49078 0.49561 0.50051 0.50277 0.50673 0.51093 0.51467 0.51740 0.52102 0.52541 0.52708 0.52940 0.53209 0.53674 0.54119 0.54155 0.54557 0.54780 0.55493 0.55977 0.56359 0.56760 0.57200 0.57527 0.57581 0.57900 0.58240 0.58300 0.58753 0.59000 0.59530 0.59711 0.60231 0.60640 0.61089 0.61543 0.61825 0.62133 0.62254 0.62388 0.62581 0.62890 0.63387 0.63869 0.63930 0.64691 0.64914 0.65261 0.65371 0.65807 0.66215 0.66659 0.67107 0.67202 0.67432 0.67860 0.68335 0.68762 0.69226 0.69543 0.70011 0.70425 0.70642 0.70737 0.70922 0.71200 0.71458 0.71815 0.72641 0.72981 0.73276 0.73579 0.73812 0.73989 0.74282 0.75021 0.75320 0.75952 0.76279 0.76632 0.76799 0.77006 0.77649 0.78165 0.78719 0.79127 0.79681 0.79806 0.79885 0.80034 0.80785 0.81498 0.81732 0.82622 0.82734 0.82889 0.83289 0.84118 0.84507 0.85616 0.86317 0.86796 0.87203 0.87549 0.87852 0.88505 0.88943 0.89602 0.90372 0.90729 0.91519 0.91921 0.92517 0.93198 0.93467 0.93893 0.94462 0.94663 0.94929 0.95555 0.96269 0.96884 0.97116 0.98067 0.98336 0.98536 0.99470 0.99543 1.00128 1.00763 1.01031 1.01211 1.01480 1.02450 1.03050 1.03648 1.03927 1.04411 1.05264 1.06013 1.06125 1.06404 1.06713 1.08141 1.08699 1.09021 1.09276 1.09501 1.10488 1.10605 1.10936 1.11640 1.11788 1.12530 1.12741 1.13199 1.13700 1.14063 1.14631 1.15053 1.15301 1.16107 1.16553 1.17056 1.17309 1.17557 1.17898 1.18458 1.18808 1.19364 1.19556 1.19914 1.20274 1.20843 1.21305 1.21671 1.22396 1.22716 1.23239 1.23405 1.23809 1.24148 1.24360 1.24893 1.25168 1.25544 1.25813 1.25867 1.26336 1.27263 1.27700 1.27813 1.28311 1.28802 1.29262 1.29448 1.29880 1.30521 1.31047 1.31190 1.31677 1.32206 1.32846 1.33008 1.33209 1.33884 1.34016 1.34116 1.34372 1.34705 1.34973 1.35153 1.35964 1.36135 1.36658 1.36902 1.37183 1.37650 1.37690 1.38184 1.38686 1.39054 1.39392 1.39851 1.40030 1.40586 1.40991 1.41294 1.41645 1.42113 1.42698 1.43039 1.43272 1.43354 1.43648 1.44268 1.44475 1.44932 1.45258 1.46135 1.46345 1.46982 1.47430 1.47802 1.48083 1.48148 1.49605 1.49663 1.49896 1.50230 1.50821 1.51055 1.51467 1.52281 1.52844 1.53135 1.53536 1.53749 1.53902 1.54452 1.55456 1.56215 1.56787 1.56918 1.57404 1.57652 1.58149 1.58468 1.59104 1.59391 1.59975 1.60791 1.60928 1.61166 1.61655 1.62206 1.62396 1.62996 1.63918 1.64218 1.64782 1.65108 1.65841 1.66702 1.67973 1.68128 1.68673 1.68882 1.69273 1.70110 1.70418 1.71622 1.71879 1.72837 1.72991 1.73328 1.74072 1.74332 1.75670 1.75868 1.76491 1.76863 1.77736 1.78297 1.78600 1.79181 1.79697 1.80479 1.81147 1.81333 1.82382 1.82951 1.83504 1.84341 1.85378 1.85932 1.86247 1.86806 1.87785 1.88481 1.89936 1.90283 1.90541 1.91946 1.92460 1.93078 1.93813 1.94192 1.95612 1.96204 1.96526 1.97336 1.97885 1.98217 1.98666 1.99026 1.99147 2.00102 2.01518 2.02127 2.03424 2.04164 2.04789 2.05281 2.05823 2.06554 2.07159 2.08295 2.08607 2.09280 2.09725 2.10304 2.11236 2.11704 2.11941 2.12296 2.13403 2.14697 2.15408 2.15761 2.16506 2.17212 2.17662 2.19177 2.19591 2.19970 2.21140 2.21889 2.22287 2.24308 2.24589 2.24921 2.25521 2.26103 2.26402 2.28083 2.29118 2.29141 2.29210 2.30114 2.30679 2.31033 2.31254 2.32866 2.34102 2.34609 2.35253 2.36277 2.36893 2.37995 2.38153 2.38318 2.40182 2.40489 2.40842 2.43018 2.44554 2.45660 2.47179 2.47291 2.48098 2.49204 2.51054 2.51337 2.53015 2.54776 2.55826 2.56166 2.57192 2.58143 2.60788 2.61878 2.62585 2.63387 2.64339 2.66194 2.67813 2.68897 2.70627 2.72690 2.74870 2.75234 2.75981 2.77583 2.78077 2.78862 2.79172 2.81364 2.82420 2.83416 2.84171 2.85382 2.86022 2.86697 2.87967 2.88871 2.89823 2.90538 2.91065 2.91211 2.92089 2.93258 2.94510 2.94719 2.95355 2.95852 2.96084 2.96659 2.97565 2.98176 2.98715 2.99155 3.00030 3.00641 3.02563 3.02666 3.03774 3.03834 3.04331 3.04916 3.05599 3.06579 3.06670 3.07718 3.08333 3.08608 3.08962 3.09666 3.10437 3.11188 3.11745 3.12258 3.13267 3.13684 3.14517 3.15193 3.15383 3.16137 3.16945 3.17671 3.18227 3.18339 3.19361 3.19522 3.20558 3.20995 3.22005 3.22374 3.23144 3.23520 3.23901 3.24272 3.25213 3.25482 3.25987 3.26746 3.27295 3.27744 3.28136 3.28454 3.29892 3.30091 3.30719 3.31623 3.32062 3.32419 3.33575 3.33902 3.34702 3.35500 3.35976 3.36904 3.37887 3.38578 3.39163 3.39657 3.39799 3.40674 3.41275 3.42383 3.42787 3.43346 3.43672 3.44409 3.44830 3.45925 3.46865 3.47054 3.47414 3.47893 3.49512 3.49981 3.50492 3.50565 3.51543 3.52771 3.53361 3.53554 3.53836 3.54729 3.54919 3.56003 3.56900 3.57492 3.58176 3.58733 3.59870 3.61665 3.63339 3.63848 3.64293 3.65300 3.66166 3.66733 3.68324 3.68380 3.69704 3.70065 3.70337 3.71450 3.72838 3.73533 3.74367 3.75108 3.76755 3.77542 3.78048 3.79338 3.80484 3.81987 3.82119 3.82689 3.83348 3.84231 3.85615 3.85935 3.86968 3.88004 3.88280 3.88765 3.90310 3.91627 3.91952 3.92922 3.94160 3.95597 3.96424 3.97656 3.98710 3.99511 3.99893 4.00446 4.01598 4.02659 4.03096 4.03896 4.04705 4.06074 4.06280 4.08060 4.09629 4.10094 4.11091 4.12670 4.13738 4.14007 4.15129 4.16866 4.17284 4.17648 4.18546 4.19444 4.20914 4.21508 4.22733 4.23457 4.24149 4.24468 4.26338 4.27580 4.30154 4.30591 4.30680 4.31963 4.32249 4.32657 4.33485 4.34670 4.36055 4.36514 4.37388 4.38587 4.38814 4.39464 4.40335 4.40765 4.41814 4.41970 4.43203 4.43768 4.44736 4.45564 4.45805 4.46313 4.47902 4.48542 4.48866 4.49462 4.50249 4.50669 4.52360 4.52772 4.53279 4.54805 4.55352 4.56522 4.57278 4.58366 4.59286 4.59560 4.61175 4.62126 4.62770 4.63180 4.64314 4.64457 4.65084 4.65527 4.66408 4.66657 4.67648 4.68465 4.68686 4.69683 4.70200 4.71147 4.71545 4.72434 4.72993 4.73690 4.74248 4.74630 4.75229 4.75869 4.76836 4.77299 4.78649 4.79262 4.80012 4.80504 4.81503 4.82661 4.84208 4.85066 4.86304 4.87805 4.88923 4.90786 4.91438 4.91579 4.92952 4.93746 4.95312 4.98716 5.02669 5.04046 5.05293 5.07382 5.09345 5.14125 5.15620 5.16377 5.16609 5.17018 5.18040 5.20583 5.21544 5.22924 5.25587 5.28733 5.29568 5.30823 5.31738 5.33103 5.34001 5.36026 5.38269 5.42021 5.42552 5.43939 5.44676 5.47100 5.47744 5.49004 5.49359 5.50968 5.52013 5.54256 5.55641 5.57084 5.58644 5.59871 5.61662 5.62699 5.64328 5.64679 5.65755 5.66346 5.67966 5.69092 5.70675 5.71500 5.73266 5.74003 5.75073 5.76611 5.77801 5.79152 5.80234 5.81629 5.82585 5.84979 5.86330 5.86659 5.87440 5.88753 5.91384 5.92326 5.94375 5.94852 5.95616 5.97183 5.99151 6.01051 6.06753 6.08123 6.12072 6.16033 6.16930 6.20113 6.24752 6.31769 6.37081 6.39617 6.43322 6.46111 6.47917 6.50585 6.50775 6.51890 6.53442 6.55507 6.58620 6.59278 6.60226 6.60384 6.62095 6.62139 6.62454 6.64513 6.67642 6.70869 6.71335 6.72836 6.74139 6.75876 6.77877 6.78382 6.81844 6.83818 6.84569 6.86612 6.88124 6.89790 6.94875 6.95809 7.00099 7.05333 7.12120 7.13725 7.19294 7.20318 7.22749 7.25898 7.26874 7.28052 7.28728 7.29195 7.29441 7.30083 7.32191 7.32873 7.34244 7.35067 7.35782 7.37587 7.38022 7.39414 7.39649 7.40831 7.41883 7.42366 7.44349 7.45697 7.47716 7.48256 7.49791 7.50984 7.52649 7.54623 7.56578 7.56749 7.57813 7.58493 7.59750 7.59962 7.60774 7.64005 7.64932 7.66159 7.66733 7.68170 7.69907 7.70385 7.72802 7.73886 7.75918 7.77339 7.78912 7.79834 7.80841 7.82168 7.83758 7.88801 7.90539 7.92753 7.94208 7.95416 7.96554 7.97579 8.00244 8.00867 8.01687 8.04201 8.06131 8.06983 8.09076 8.09338 8.10092 8.12333 8.15655 8.17977 8.19795 8.21512 8.24852 8.27472 8.31699 8.34329 8.35605 8.36006 8.38788 8.39770 8.41017 8.48707 8.48836 8.52229 8.55966 8.57377 8.59659 8.61385 8.69324 8.76700 8.82212 8.93121 9.02118 9.03752 9.09239 9.14628 9.15904 10.40334 10.51493 10.73098 11.21502 11.54333 14.42119 14.44771 14.49045 14.49722 14.51903 14.53177 14.53354 14.54250 14.54950 14.56699 14.58354 14.60128 14.62255 14.65372 14.69563 14.79350 14.85141 14.89979 14.90276 14.96602 15.08863 15.12673 15.13292 15.16398 15.17100 19.27854 19.28778 19.31664 19.33676 19.34849 19.35337 19.36474 19.37295 19.40888 19.44044 19.45623 19.47174 19.62508 19.84845 19.85930 24.26481 24.27646 24.30154 24.34572 24.41442 24.43937 24.46144 24.47174 24.53016 24.55328 24.62148 24.66929 24.94886 25.01446 25.08300 25.20815 25.39774 25.42804 25.69246 36.34813 50.23330 50.29240 50.30081 50.42401 50.47771 66.99416 67.02903 67.05036 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 48 F F F O O O O O N C 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 -0.476674 -0.545289 -0.475626 -0.744888 -0.676190 -0.899398 -0.486577 -0.465824 -1.240562 -0.166044 -0.346037 -0.170344 -0.287098 -0.163046 -0.762089 0.802438 0.826470 0.321983 0.769303 0.497570 -0.141566 0.135666 -0.280250 0.018625 1.936718 0.041624 -0.064884 -0.287516 0.100653 0.110025 0.151384 0.141044 0.141967 0.182685 0.198896 0.146190 0.164743 0.188265 0.145410 0.156139 0.147405 0.193735 0.152724 0.158939 0.148644 0.154441 0.174199 0.372019 -0.00000 10.2232 -0.9578 0.2445 10.2709 -164.5652 -148.2102 -160.4237 0.9463 -16.4290 -10.8906 -6.8322 9.5228 -2.6906 0.9463 -16.4290 -10.8906 174.2480 34.7027 -9.4757 43.1113 -27.4770 28.5620 -18.7660 3.9092 -4.8655 16.3689 -10313.9634 -2536.4714 -1524.6045 57.1429 -127.5754 72.8294 -32.2893 -16.3417 -38.6044 -1909.1956 -1867.2755 -660.5847 20.1030 -15.6594 32.6741 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 ALCAMI 2024-09-12T00:00:00.000 0 Single Point bicyclopyrone CONF797 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1467.048391 RMSD=4.527e-09 Dipole=3.8104415,1.3450959,-0.0033921 Quadrupole=-3.0627396,1.4535736,1.609166,-4.9411679,-7.0909883,-13.1710649 PG=C01 [X(C19H20F3N1O5)] 0 -4.5466275781 -2.980586604 -1.1261617957 0 -5.0827377126 -3.0797922359 0.9790044794 0 -5.5938429832 -1.3221137967 -0.1952428035 0 0.8087401004 -1.7986709721 -0.9008549281 0 2.825049416 1.3912535412 1.9683510188 0 0.3394407013 1.1259221095 2.078837605 0 -0.4141867086 1.7503064024 -0.9338688501 0 2.0385639496 3.1930015917 -0.443233972 0 -2.8141507729 -0.8052535629 -0.5656296475 0 3.1734241369 -1.4529736684 -0.9694800428 0 4.168182066 0.0962383622 0.5011701968 0 4.1774932427 -1.4086898122 0.1920554294 0 3.6285546745 -0.263659327 -1.8728580655 0 4.3394063313 0.7286880597 -0.9148131163 0 1.7715582817 -1.1829847083 -0.4454466342 0 2.8234113708 0.4633030788 1.0458441335 0 1.6472712826 -0.1440587375 0.5890213199 0 0.3839828489 0.2630011254 1.1768604177 0 -0.9191345427 -0.4111679291 0.8413547528 0 -1.6419857377 -0.211384734 -0.3505404009 0 -1.4702743123 -1.2288152507 1.8216794565 0 -1.1336167965 0.6521318564 -1.4735755787 0 -2.6885404001 -1.8631822828 1.5882454823 0 -3.3046508195 -1.6174848719 0.3730068367 0 -4.6287036174 -2.2514003244 0.0127422481 0 0.296585493 2.4935446534 -1.9224832221 0 0.9748031877 3.6666190074 -1.2605353202 0 2.6571195936 4.225210027 0.3127180163 0 3.1474628145 -2.4012563817 -1.5054635507 0 4.9324315828 0.4256598472 1.2049057933 0 3.8851609492 -2.0275492307 1.0435506852 0 5.1707645651 -1.7192363263 -0.1419357961 0 4.3176028884 -0.6374926319 -2.6326517533 0 2.7852190892 0.1940778632 -2.3942541285 0 3.926218398 1.7355096048 -0.9658524535 0 5.4083389335 0.7859513413 -1.1307685997 0 -0.9451961416 -1.3841255737 2.7568619332 0 -0.4808734659 0.0433270007 -2.1145519658 0 -1.9825131176 0.995031628 -2.0764780602 0 -3.1338852812 -2.5140709335 2.3280424589 0 -0.3989946416 2.8651084539 -2.6872698306 0 1.0397266111 1.8498053605 -2.4124777987 0 1.362077063 4.3418905541 -2.0375415465 0 0.2460473612 4.2229368479 -0.654571903 0 3.0590622091 5.0126833283 -0.3399197274 0 1.9490313186 4.6777977971 1.0198268137 0 3.4759619815 3.7725668814 0.8724333659 0 1.861798689 1.5542319082 2.2212775502