Gaussian 16 GINC-HAMILTON17 APULGAR Optimization CONF236 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 106 106 740 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C20H17F5N2O2)] C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 395.2182159999997 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;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6017,1.2758,1.8755;1.1088,-1.2089,-2.4689;3.079,-1.9725,-2.8384;1.8125,-2.9407,-1.4016;4.2511,1.661,2.0514;-1.3743,-1.6003,.5054;1.0151,1.9373,-1.4673;-.0149,-1.5009,.5495;-.4465,.6122,-.3425;-3.2635,-2.9578,.8423;-4.1901,-3.5248,1.8733;-4.2981,-2.0844,1.4852;-1.8225,-2.767,1.1898;.3984,-.391,.0825;1.869,-.1966,.0767;2.7321,-.8504,-.8041;2.4111,.6429,1.0281;-.1145,1.7043,-1.093;-1.2836,2.5938,-1.473;4.1024,-.6601,-.7037;2.1827,-1.7458,-1.8754;-2.4768,2.5239,-.5625;3.7767,.8387,1.1189;4.6296,.1859,.259;-2.4853,3.2382,.6345;-3.5695,1.7168,-.8706;-3.5614,3.1466,1.5039;-4.6464,1.6197,.0018;-4.6442,2.3337,1.1913;-3.4491,-3.2526,-.1854;-3.7829,-3.7603,2.8492;-4.9588,-4.2085,1.5371;-3.9643,-1.3381,2.1964;-5.144,-1.7774,.8834;-1.225,-3.6281,.8768;-1.6933,-2.6399,2.2705;-1.4239,.4805,-.1153;-1.5652,2.3095,-2.4918;-.8983,3.6126,-1.5329;4.7842,-1.1599,-1.3763;5.6977,.3388,.3357;-1.6416,3.87,.8871;-3.5778,1.1573,-1.7989;-3.5548,3.7094,2.4286;-5.4891,.9899,-.2532;-5.4837,2.2616,1.8708; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499951/Gau-2009884.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499951/" 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 CONF236 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 19 19 19 19 19 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 0 2 2 0 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 -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 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.3318 1.3393 1.3349 1.3377 1.3307 1.3637 1.4249 1.2126 1.2731 1.3787 1.3661 1.0121 1.4977 1.4989 1.4945 1.0851 1.4957 1.0834 1.0823 1.0836 1.0825 1.0939 1.0958 1.4834 1.3958 1.3798 1.3871 1.5005 1.3825 1.5174 1.5025 1.0946 1.0909 1.3859 1.0803 1.3939 1.393 1.3759 1.0818 1.3864 1.084 1.3894 1.0839 1.3895 1.0826 1.3874 1.0825 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 110.9599 112.0459 127.025 115.3359 117.5184 118.9991 116.3101 119.435 116.5132 114.8264 118.0266 117.6983 118.0505 118.4542 114.1674 118.0432 117.7883 118.079 118.2856 114.2193 107.2251 109.5877 109.9782 111.0736 110.9697 108.0072 123.2611 115.9479 120.7276 123.6491 117.8133 118.4975 120.0659 120.2431 119.6851 119.2784 119.4203 121.3013 123.3349 121.8609 114.7703 115.6493 106.2012 106.8001 110.3458 110.9301 106.4 120.6511 120.9949 118.3525 106.6685 107.0431 111.7609 106.8369 111.7517 112.4261 120.0939 121.0554 118.8161 119.0551 120.6742 120.2701 119.2095 120.7413 120.0486 120.6252 119.6093 119.7655 120.6429 119.6392 119.7177 120.1578 119.775 120.0671 120.0735 119.7459 120.1796 119.6833 120.1436 120.1726 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 -172.3411 -167.8592 -47.2022 71.385 3.4614 -179.4196 -165.7813 17.2325 10.0952 -166.8909 -1.3787 176.5348 -177.1763 0.7373 1.1873 -142.2557 145.2441 1.8011 -0.4733 143.2436 -145.5843 -1.8675 -145.8927 94.3969 -25.767 -76.13 164.1596 43.9957 69.5406 -50.1698 -170.3337 0.0218 -144.5733 144.7472 0.1521 73.027 -104.6312 -109.7755 72.5664 -177.0207 3.8643 0.6224 -178.4926 -2.2968 177.6695 179.9214 -0.1124 -0.5729 179.8838 178.5471 -0.9963 42.5843 162.0425 -77.8229 -136.5341 -17.0759 103.0587 -0.2015 179.505 179.8323 -0.4611 -157.4826 79.755 -33.5015 24.5698 -98.1926 148.5509 80.63 -97.2047 -158.8283 23.3369 -41.1681 140.9971 -0.001 -179.7267 179.5542 -0.1715 -177.8346 2.1079 0.0483 179.9909 177.5611 -2.2734 -0.3007 179.8648 -179.784 -0.0564 0.5143 -179.7581 0.274 -179.8409 -179.6685 0.2166 0.2315 179.8628 -179.9341 -0.3028 -0.3444 179.9323 179.7708 0.0476 0.0934 179.8166 -179.5363 0.1869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 769 A 740 A 1180 769 2918.7331912651 46 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= 740 RedAO= T EigKep= 1.45D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 6.07D-07 NBFU= 737 Berny optimization. local minimum Step number 27 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00380 0.00515 0.00601 0.00661 0.01079 0.01362 0.01561 0.01698 0.01763 0.01893 0.02006 0.02065 0.02136 0.02203 0.02215 0.02232 0.02236 0.02237 0.02243 0.02255 0.02262 0.02296 0.02312 0.02337 0.02350 0.02360 0.02382 0.02407 0.02535 0.02796 0.03173 0.03176 0.03668 0.03817 0.03954 0.04733 0.05333 0.05686 0.06005 0.06544 0.10199 0.10491 0.10643 0.10877 0.11033 0.11275 0.12092 0.13574 0.14058 0.15307 0.15833 0.15911 0.15976 0.15990 0.15993 0.16004 0.16026 0.16029 0.16226 0.17239 0.21633 0.22000 0.22136 0.22361 0.22761 0.23359 0.23493 0.23772 0.24120 0.24379 0.24654 0.24869 0.24987 0.25016 0.25024 0.25111 0.25181 0.25795 0.26600 0.28283 0.28807 0.29764 0.30109 0.31611 0.31965 0.32421 0.32877 0.33356 0.34171 0.34322 0.34434 0.34695 0.35387 0.35456 0.35539 0.35563 0.35582 0.35640 0.35682 0.35702 0.35721 0.35751 0.35783 0.35928 0.36398 0.36948 0.42234 0.42933 0.43261 0.44012 0.45159 0.45800 0.46955 0.47397 0.47440 0.47847 0.48497 0.48576 0.48992 0.49622 0.51025 0.52379 0.56564 0.57281 0.58136 0.58506 0.58858 0.61188 0.70977 0.85922 0.99389 -2.13652955e-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 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 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 2.54502 2.56154 2.55668 2.56544 2.54499 2.63935 2.73673 2.31040 2.42878 2.62047 2.59851 1.91826 2.85559 2.85282 2.83030 2.05066 2.84945 2.04973 2.04801 2.04976 2.04695 2.06819 2.06911 2.81500 2.65210 2.62255 2.63414 2.84900 2.62142 2.88502 2.85229 2.06622 2.06783 2.62883 2.04353 2.64631 2.64605 2.61051 2.04609 2.63484 2.05120 2.63447 2.05113 2.63577 2.04960 2.63602 2.04963 2.04915 1.93119 1.93710 2.23771 1.99518 2.04871 2.07288 2.03670 2.08163 2.03642 2.00255 2.05407 2.05092 2.05920 2.06601 2.00023 2.04802 2.05352 2.05909 2.06727 2.00091 1.86617 1.89459 1.89797 1.95364 1.94483 1.90495 2.13440 2.02817 2.11986 2.15882 2.06695 2.05704 2.10523 2.10303 2.07491 2.09059 2.07497 2.11762 2.15320 2.11359 2.01637 2.03792 1.84084 1.83750 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0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 2.54503 2.56153 2.55668 2.56545 2.54499 2.63937 2.73675 2.31041 2.42878 2.62047 2.59852 1.91826 2.85560 2.85283 2.83030 2.05067 2.84946 2.04973 2.04801 2.04976 2.04694 2.06819 2.06911 2.81502 2.65210 2.62256 2.63415 2.84901 2.62142 2.88502 2.85229 2.06622 2.06783 2.62883 2.04353 2.64631 2.64606 2.61052 2.04609 2.63484 2.05119 2.63447 2.05113 2.63578 2.04960 2.63602 2.04963 2.04915 1.93117 1.93709 2.23771 1.99518 2.04872 2.07289 2.03670 2.08165 2.03642 2.00253 2.05407 2.05092 2.05920 2.06600 2.00024 2.04803 2.05352 2.05910 2.06727 2.00090 1.86618 1.89459 1.89795 1.95365 1.94483 1.90495 2.13441 2.02816 2.11986 2.15885 2.06692 2.05705 2.10522 2.10304 2.07491 2.09060 2.07496 2.11762 2.15320 2.11359 2.01637 2.03792 1.84084 1.83750 1.93883 1.93706 1.86010 2.10453 2.09577 2.08284 1.85846 1.85935 1.96496 1.85389 1.95366 1.96558 2.10666 2.10243 2.07308 2.06974 2.10480 2.10865 2.07324 2.12325 2.08668 2.10582 2.08485 2.09250 2.10584 2.08471 2.09262 2.09601 2.09085 2.09632 2.09617 2.09072 2.09630 2.08945 2.09703 2.09671 -3.03848 -3.07818 -0.96754 1.10302 0.04623 -3.13648 -2.96656 0.21829 0.11238 -2.98596 0.00666 -3.12647 -3.07062 0.07943 0.01840 -2.48545 2.53399 0.03014 -0.00086 2.49885 -2.53040 -0.03069 -2.57932 1.63120 -0.50754 -1.36433 2.84620 0.70745 1.17653 -0.89614 -3.03488 0.00666 -2.53390 2.54382 0.00326 1.26030 -1.85129 -1.92204 1.24955 -3.09858 0.04931 0.01317 -3.12212 -0.04261 3.10235 3.12721 -0.01102 -0.00697 -3.13808 3.12842 -0.00270 0.70080 2.79377 -1.40191 -2.43460 -0.34162 1.74588 0.00669 -3.13573 -3.13823 0.00253 3.07439 0.91196 -1.05132 -0.07546 -2.23788 2.08202 1.56714 -1.52563 -2.60458 0.58583 -0.53838 2.65204 -0.00179 -3.13793 3.12940 -0.00673 -3.09422 0.04237 -0.00065 3.13594 3.09495 -0.04143 0.00126 -3.13513 -3.13840 -0.00215 0.00404 3.14029 0.00058 3.14056 -3.13598 0.00399 -0.00181 3.14151 3.13456 -0.00532 -0.00111 3.14132 -3.14108 0.00135 0.00172 -3.14072 3.14158 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001200 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.867845e-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 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.3468 1.3555 1.3529 1.3576 1.3467 1.3967 1.4482 1.2226 1.2853 1.3867 1.3751 1.0151 1.5111 1.5096 1.4977 1.0852 1.5079 1.0847 1.0838 1.0847 1.0832 1.0944 1.0949 1.4896 1.4034 1.3878 1.3939 1.5076 1.3872 1.5267 1.5094 1.0934 1.0943 1.3911 1.0814 1.4004 1.4002 1.3814 1.0827 1.3943 1.0854 1.3941 1.0854 1.3948 1.0846 1.3949 1.0846 1.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 110.649 110.9874 128.2116 114.3156 117.3824 118.7674 116.6943 119.2687 116.6782 114.7375 117.6895 117.5093 117.9832 118.3735 114.6048 117.3429 117.6582 117.9773 118.446 114.6435 106.9236 108.5521 108.7456 111.9352 111.4307 109.1458 122.292 116.2057 121.4592 123.6916 118.4273 117.8598 120.6205 120.4947 118.8838 119.7821 118.8868 121.3307 123.3692 121.0997 115.5293 116.7641 105.4723 105.2811 111.0876 110.9842 106.5766 120.58 120.079 119.3383 106.4822 106.533 112.5831 106.2205 111.9358 112.6199 120.7029 120.46 118.7793 118.5875 120.5955 120.817 118.7878 121.6538 119.5577 120.6547 119.4522 119.8925 120.655 119.4456 119.8987 120.0924 119.7973 120.1102 120.1016 119.7894 120.1089 119.7168 120.1509 120.1323 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 -174.1001 -176.3725 -55.4428 63.1919 2.648 -179.7062 -169.9749 12.5013 6.4395 -171.0843 0.3837 -179.1318 -175.9364 4.5481 1.053 -142.4067 145.1869 1.7273 -0.0497 143.1735 -144.9813 -1.7581 -147.7827 93.4628 -29.078 -78.1693 163.0761 40.5353 67.4104 -51.3442 -173.885 0.3818 -145.1816 145.7506 0.1872 72.2126 -106.0678 -110.1204 71.5993 -177.5353 2.8271 0.7541 -178.8835 -2.4408 177.7513 179.1776 -0.6303 -0.3992 -179.8006 179.2441 -0.1572 40.152 160.0699 -80.3242 -139.4919 -19.574 100.032 0.3832 -179.6654 -179.8073 0.1441 176.1397 52.2411 -60.2476 -4.3329 -128.2315 119.2798 89.7944 -87.4083 -149.2272 33.57 -30.842 151.9552 -0.1025 -179.7902 179.3032 -0.3845 -177.2852 2.4281 -0.0362 179.6771 177.3275 -2.3737 0.0716 -179.6297 -179.8178 -0.1235 0.2318 179.9261 0.0328 179.9402 -179.6792 0.2282 -0.1037 179.9946 179.5962 -0.3055 -0.0637 179.9841 -179.9708 0.077 0.0989 -179.9489 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0490248170 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 0 395.2182159999997 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0.000000 3.797819 3.811255 5.801231 4.939322 6.265860 2.104214 3.164395 2.499065 1.015099 3.935844 5.248482 4.181854 3.487911 2.027946 3.385270 4.426881 4.059316 2.050664 2.546406 5.700002 4.587494 2.300485 5.414733 6.122874 2.747178 2.778016 3.496688 3.521312 3.830363 4.071582 5.723981 6.049621 3.984183 4.435559 4.151446 3.953729 0.000000 5.399294 4.805460 6.560574 6.774583 7.215450 5.321159 2.618649 5.438286 3.175102 6.942663 8.274218 7.081081 6.711261 4.439284 5.059175 5.724402 5.515195 2.101646 1.093395 6.682181 5.848305 2.158996 6.498800 7.037407 3.384391 2.696532 4.555141 4.069432 4.830573 6.745896 8.908480 8.900372 6.972583 6.956575 7.218481 7.278951 3.333904 0.000000 4.477783 5.631355 7.302253 7.306805 6.406023 5.374336 2.664442 5.423742 3.119620 7.055610 8.236300 6.924850 6.745819 4.382764 4.933265 5.915040 4.973722 2.099700 1.094251 6.772223 6.428109 2.158357 5.964031 6.802390 2.688105 3.390419 4.064326 4.559521 4.830559 7.116702 8.738668 8.984269 6.558411 6.874101 7.426859 7.067556 3.286324 1.753734 0.000000 5.189945 3.855300 2.375126 3.422681 4.503828 6.498566 5.002844 5.198957 5.645725 8.656883 9.913245 9.629937 7.325144 4.697424 3.408971 2.150214 3.843501 5.766109 7.240601 1.081391 2.691726 8.222999 3.365321 2.139806 8.973238 8.628462 9.996283 9.687991 10.326732 8.782379 9.906335 10.746037 9.420293 10.304344 6.980673 7.515195 6.549996 7.369148 7.630297 0.000000 4.487457 5.658769 4.745137 5.375292 2.610073 7.406513 5.320384 6.052642 6.232286 9.668351 10.799407 10.355656 8.286164 5.386394 3.899066 3.409176 3.383389 6.199156 7.621587 2.165279 4.663499 8.724066 2.134560 1.082744 9.211199 9.477335 10.339300 10.577534 10.976146 10.012164 10.663487 11.760175 9.892842 11.068328 8.188747 8.198148 7.189104 7.932123 7.669406 2.489267 0.000000 4.721979 6.712071 8.586962 7.963250 7.169810 4.828721 4.473304 5.300854 3.566906 5.911672 6.756661 5.306747 5.890084 4.711239 5.673298 6.930789 5.644302 3.489682 2.728033 7.945427 7.450329 2.152673 6.848903 7.918104 1.085446 3.394436 2.151923 3.870808 3.399159 6.195679 7.217278 7.505024 4.772120 5.184317 6.826541 6.011407 3.137030 3.698936 2.480872 8.915734 8.858872 0.000000 6.619619 4.809146 6.890096 6.618809 8.799850 4.590625 4.367877 5.245226 3.613707 5.493010 6.795447 5.724798 5.701185 4.756216 5.862214 6.448078 6.699290 3.448195 2.722714 7.683370 6.085488 2.152452 7.889151 8.339621 3.394380 1.085411 3.870931 2.151784 3.399213 4.998116 7.631691 7.187136 5.978996 5.395674 6.158479 6.512527 3.184407 2.497038 3.708873 8.287070 9.344800 4.291456 0.000000 6.569771 8.020243 10.060140 9.042721 9.187434 5.218605 6.602023 6.181819 5.093741 5.228886 5.632798 4.140866 5.784185 6.069226 7.327666 8.562934 7.493251 5.454799 4.678065 9.732797 8.837965 3.407760 8.802519 9.847550 2.150212 3.870125 1.084603 3.397083 2.153982 5.515325 6.206886 6.161040 3.756350 3.661164 6.823313 5.896971 4.261272 5.492672 4.757891 10.675622 10.846903 2.474234 4.955522 0.000000 8.045030 6.511233 8.656868 7.885147 10.511272 5.000945 6.531392 6.136016 5.127742 4.752360 5.681651 4.667203 5.593862 6.105716 7.476370 8.178133 8.318869 5.428810 4.674790 9.521146 7.722707 3.407443 9.635989 10.191074 3.869979 2.149963 3.397068 1.084617 2.154096 4.125659 6.687025 5.771482 5.207489 3.956967 6.156624 6.409793 4.297523 4.765541 5.499272 10.157260 11.248792 4.955416 2.474002 4.295842 0.000000 8.029048 7.941469 10.094768 9.011698 10.681020 5.300675 7.417158 6.559678 5.726415 4.596793 4.998872 3.731099 5.634615 6.666146 8.101502 9.101701 8.655671 6.203457 5.400451 10.421397 8.958556 3.892000 10.028888 10.848318 3.399814 3.399685 2.154214 2.154132 1.084363 4.438982 5.897839 5.135975 4.032104 2.784198 6.496251 6.102586 4.744953 5.896287 5.896447 11.221977 11.909321 4.295183 4.294999 2.483552 2.483361 0.000000 C20H17F5N2O2 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 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6263,-1.316,2.2734;-1.4636,.9401,-2.2799;-3.5194,1.563,-2.587;-2.2212,2.7259,-1.2977;-4.2508,-1.6876,2.6835;1.2554,1.4918,.4047;-1.2239,-2.323,-.9243;-.1285,1.4154,.5772;.2717,-.7709,-.1567;3.2292,2.7841,.5977;4.1548,3.5103,1.546;4.1823,2.0046,1.4711;1.7634,2.7529,.9037;-.5697,.2534,.2502;-2.0388,.0461,.3837;-2.9876,.6219,-.4754;-2.5034,-.7313,1.4352;-.0695,-1.9837,-.7077;1.0991,-2.9111,-1.0322;-4.3509,.4261,-.2609;-2.5479,1.4566,-1.6514;2.4864,-2.3598,-.8094;-3.861,-.9258,1.6435;-4.7954,-.3507,.8042;3.1257,-2.5106,.4274;3.1336,-1.637,-1.8191;4.3838,-1.9524,.6501;4.3919,-1.0787,-1.5987;5.0196,-1.2344,-.3627;3.4715,2.8403,-.4586;3.7165,3.9682,2.4263;4.9812,4.0626,1.1142;3.7569,1.4461,2.298;5.0281,1.5272,.9913;1.2248,3.5661,.4075;1.5786,2.8049,1.9816;1.2606,-.5571,-.0747;.956,-3.2067,-2.0751;.9321,-3.8078,-.4278;-5.0743,.8712,-.9302;-5.8499,-.517,.985;2.6316,-3.0643,1.2195;2.6453,-1.5083,-2.7799;4.8658,-2.077,1.6136;4.8805,-.5216,-2.3907;5.9979,-.7997,-.1905; 0.2270924 0.1108536 0.0986298 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= 762 762 762 762 762 MxSgAt= 46 MxSgA2= 46. 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= 740 RedAO= T EigKep= 1.22D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 6.94D-07 NBFU= 737 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= 763 763 763 763 763 MxSgAt= 46 MxSgA2= 46. 1 1.43098180e+00 2.97821929e-01 2.94300494e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 9 9 9 9 9 8 8 7 7 6 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 -0.006595473 0.007550304 0.008990902 -0.013631555 0.005060186 -0.007438931 0.010788459 -0.003787328 -0.011720384 -0.004617049 -0.015237203 0.004592938 0.004205648 0.008197531 0.009587307 -0.013945993 0.005721907 -0.004592162 0.014814222 0.004073963 -0.005587108 0.012932482 -0.009562559 0.005552224 -0.004424091 -0.002461174 0.001728065 0.003921718 -0.001448427 -0.005872444 -0.003767450 -0.007842150 0.005521113 -0.004929383 0.008582500 0.001043316 -0.004848669 -0.011084974 0.005591639 0.007410258 0.006152894 -0.002526266 -0.002223752 -0.002083042 -0.000739877 0.001581073 0.000522071 0.001155022 0.003779675 -0.002554131 -0.003306236 -0.010047735 0.002645758 -0.000263166 -0.001788220 0.003665462 -0.002903791 0.004258625 -0.001947143 -0.002480995 0.005367899 0.009294150 0.008618181 0.000560400 0.001037078 -0.002000531 -0.001586226 -0.004647436 -0.005104951 0.005576909 -0.000138770 -0.000911847 0.003574591 0.002982066 0.001691740 -0.000537030 -0.002492615 -0.003801513 0.000221328 0.002292684 0.004352935 -0.003667319 -0.002787533 -0.001220718 -0.004015148 -0.000475485 0.002908882 0.000613750 0.000372279 -0.000484724 0.000662453 -0.000134531 0.000842258 -0.000819158 -0.000738010 -0.000418821 0.000980821 0.000524121 0.000264866 -0.000708142 0.000328503 -0.000567695 0.001403028 0.000467607 -0.001385966 0.000611506 0.002148236 0.000096520 -0.002149004 -0.001045312 0.000563462 0.000677646 -0.000944494 -0.000699842 0.001595597 0.000209210 0.000376240 -0.000875284 -0.001080566 -0.001549322 0.000582619 0.000955218 0.001053990 0.001064469 0.000501872 0.000028754 0.000273106 -0.000532691 -0.001037345 -0.000047047 0.000807817 0.001335948 -0.001052032 -0.000902198 -0.000267124 -0.001182521 -0.000165645 0.000985458 0.015237203 0.004798862 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1531.96292086418 -1531.96303359835 -0.000112734167 -1531.96303394521 -0.000000346859 -1531.96303431026 -0.000000365058 -1531.96303434688 -0.000000036614 -1531.96303435551 -0.000000008629 -1531.96303435606 -0.000000000553 -1531.96303435596 0.000000000100 -1531.96303435601 -0.000000000045 -1531.96303436 9 1.526297746699e+03 -9.408943635835e+03 3.443993853854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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) PT297200.300S Tue Oct 8 00:49:44 2024 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 F F F F F O O N N C 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 -0.162926 -0.075865 -0.135729 -0.061611 -0.184331 0.168243 -0.299580 -0.199559 0.039108 0.048249 -0.439284 -0.273107 -0.378731 -0.130088 0.262561 -0.175999 -0.207132 0.010763 -0.923906 -0.069085 0.623980 0.780222 -0.108506 -0.001086 -0.269135 -0.421320 -0.324001 -0.084833 -0.212741 0.177791 0.167064 0.167808 0.176759 0.167505 0.185245 0.173364 0.414449 0.226518 0.214616 0.175352 0.185393 0.152663 0.150946 0.159580 0.153969 0.156408 -0.00000 -24.72501 -24.72405 -24.72022 -24.72021 -24.71742 -19.17619 -19.11562 -14.37341 -14.37099 -10.44440 -10.30239 -10.29153 -10.28977 -10.27538 -10.23419 -10.22756 -10.22154 -10.20841 -10.20635 -10.19073 -10.18820 -10.17891 -10.17851 -10.17834 -10.17785 -10.17768 -10.17691 -10.17113 -10.16807 -1.32939 -1.26585 -1.25164 -1.24251 -1.23842 -1.10614 -1.06760 -0.97270 -0.91080 -0.88422 -0.86623 -0.85587 -0.81306 -0.79620 -0.79032 -0.75197 -0.73234 -0.72027 -0.70763 -0.67362 -0.65910 -0.64739 -0.61801 -0.61212 -0.60878 -0.60787 -0.60111 -0.59669 -0.59415 -0.57439 -0.57163 -0.56069 -0.54425 -0.53287 -0.52538 -0.51351 -0.50563 -0.49060 -0.48941 -0.48584 -0.48314 -0.48143 -0.47816 -0.47029 -0.46910 -0.45745 -0.45529 -0.45101 -0.44745 -0.44264 -0.44176 -0.43680 -0.43315 -0.43025 -0.42623 -0.42444 -0.41610 -0.40537 -0.39453 -0.38757 -0.38598 -0.37411 -0.37347 -0.36411 -0.35920 -0.35227 -0.34472 -0.32378 -0.30962 -0.30102 -0.29827 -0.29228 -0.28088 -0.27552 -0.26359 -0.25373 -0.24852 -0.05820 -0.04577 -0.03333 -0.02347 -0.01838 -0.00204 0.00712 0.01354 0.01731 0.02037 0.02375 0.02969 0.03198 0.03609 0.03883 0.04051 0.04683 0.04787 0.05220 0.05369 0.05942 0.06279 0.06594 0.06912 0.07510 0.07619 0.07744 0.08056 0.08348 0.08884 0.08957 0.09214 0.09364 0.09862 0.10151 0.10382 0.10583 0.11044 0.11207 0.11646 0.11860 0.11998 0.12340 0.12731 0.12906 0.12965 0.13360 0.13965 0.14044 0.14455 0.14810 0.15001 0.15054 0.15668 0.15837 0.16095 0.16333 0.16417 0.16852 0.17084 0.17199 0.17514 0.17814 0.17987 0.18188 0.18430 0.18721 0.18794 0.19073 0.19536 0.19752 0.20117 0.20284 0.20391 0.20660 0.20770 0.21041 0.21409 0.21580 0.21675 0.21981 0.22198 0.22444 0.22575 0.22772 0.22914 0.23194 0.23421 0.23589 0.23791 0.24008 0.24356 0.24520 0.24634 0.24860 0.25216 0.25475 0.25690 0.26018 0.26215 0.26671 0.27090 0.27508 0.27696 0.28278 0.28438 0.28692 0.28814 0.28832 0.29216 0.29836 0.30001 0.30605 0.30824 0.31342 0.31522 0.31645 0.32107 0.32347 0.32615 0.32861 0.33202 0.33502 0.33778 0.34155 0.34486 0.34771 0.35151 0.35540 0.35664 0.35966 0.36266 0.36789 0.36847 0.36957 0.37335 0.37373 0.37955 0.38078 0.38389 0.38950 0.39200 0.39284 0.39768 0.39874 0.41188 0.42074 0.42568 0.42721 0.43111 0.43290 0.44006 0.45028 0.45783 0.46441 0.46862 0.47327 0.47567 0.48667 0.49535 0.50194 0.50229 0.50647 0.51185 0.51733 0.52646 0.52842 0.53459 0.53930 0.54265 0.54471 0.55300 0.55401 0.55721 0.56165 0.56314 0.57169 0.57639 0.58129 0.58735 0.59075 0.59267 0.59393 0.60527 0.60769 0.61597 0.61852 0.62417 0.62507 0.63611 0.64269 0.64472 0.65174 0.65255 0.66468 0.66728 0.67284 0.67882 0.68231 0.68508 0.68905 0.69223 0.69725 0.69908 0.70108 0.70554 0.70755 0.71311 0.71615 0.71929 0.72231 0.72706 0.73064 0.73177 0.73935 0.74320 0.74433 0.74980 0.75211 0.75639 0.76385 0.76767 0.76983 0.77501 0.78030 0.78384 0.79545 0.79748 0.80174 0.81526 0.81998 0.83205 0.84373 0.84628 0.84971 0.85181 0.86020 0.86209 0.86458 0.87599 0.87696 0.88132 0.89544 0.90626 0.91061 0.91840 0.92615 0.94157 0.95149 0.95568 0.96556 0.97291 0.97824 0.99050 0.99978 1.00449 1.01215 1.01483 1.01890 1.02474 1.03721 1.04243 1.04391 1.04903 1.05715 1.08102 1.08440 1.08862 1.09818 1.10820 1.11304 1.12743 1.12974 1.14575 1.15028 1.16111 1.16391 1.16940 1.17538 1.19229 1.19561 1.20822 1.22415 1.22929 1.24135 1.24442 1.25919 1.27403 1.28352 1.29953 1.30641 1.31620 1.32696 1.33477 1.35031 1.36740 1.37908 1.38400 1.39812 1.40173 1.41500 1.42534 1.42861 1.43466 1.44049 1.44552 1.44596 1.45329 1.45852 1.47170 1.47491 1.47689 1.48445 1.48718 1.50277 1.50601 1.50654 1.51638 1.52081 1.52311 1.52513 1.52877 1.53986 1.54426 1.55076 1.56060 1.56100 1.56602 1.57146 1.57730 1.57948 1.58723 1.59553 1.59799 1.60021 1.61045 1.61663 1.62432 1.63755 1.63850 1.64149 1.64507 1.65363 1.66146 1.66757 1.67155 1.68704 1.69070 1.69611 1.70076 1.71076 1.71927 1.72144 1.72590 1.73511 1.73946 1.74695 1.76104 1.77535 1.78406 1.78636 1.79369 1.80103 1.80530 1.80976 1.81517 1.82846 1.83261 1.84638 1.84707 1.85063 1.85737 1.86206 1.87513 1.88238 1.89655 1.89938 1.91983 1.92184 1.92493 1.92946 1.93343 1.94079 1.94977 1.95387 1.95949 1.96276 1.96553 1.97560 1.98789 1.99375 1.99907 2.01077 2.01874 2.02736 2.03137 2.04194 2.05016 2.06234 2.06813 2.08443 2.08794 2.09311 2.10301 2.11903 2.13769 2.15334 2.15992 2.17867 2.18842 2.19419 2.20604 2.22074 2.23122 2.24237 2.25636 2.26636 2.27760 2.28244 2.28444 2.29094 2.30960 2.31518 2.32459 2.33163 2.33934 2.34984 2.38080 2.39694 2.40811 2.41971 2.42522 2.43033 2.44420 2.45846 2.47607 2.47800 2.49908 2.51887 2.52387 2.54651 2.56410 2.58713 2.59433 2.61646 2.63148 2.63529 2.64198 2.65826 2.66591 2.67460 2.68195 2.68430 2.68920 2.69516 2.70635 2.71094 2.71656 2.75167 2.75556 2.76121 2.76775 2.77145 2.78749 2.79147 2.79508 2.79799 2.80802 2.81226 2.82083 2.82719 2.84253 2.84889 2.85778 2.86352 2.87279 2.88116 2.89055 2.89672 2.91272 2.92261 2.92875 2.93447 2.93836 2.94652 2.95688 2.96245 2.96640 2.96964 2.98307 3.00164 3.01058 3.02332 3.04141 3.05689 3.06568 3.08545 3.10093 3.11612 3.12752 3.13963 3.16553 3.17123 3.17671 3.18651 3.19826 3.24372 3.25620 3.30084 3.30560 3.32327 3.34256 3.36303 3.37924 3.40133 3.41780 3.46014 3.47807 3.49969 3.50456 3.53146 3.56240 3.56749 3.61301 3.62634 3.63295 3.63627 3.65186 3.70238 3.71137 3.74389 3.74550 3.75100 3.75968 3.76547 3.77001 3.77580 3.78550 3.79782 3.82888 3.83521 3.83870 3.86381 3.87916 3.90862 3.91520 3.93789 3.94125 3.94800 3.97706 3.99115 3.99413 3.99991 4.01043 4.03697 4.03761 4.08070 4.09569 4.12636 4.12841 4.15344 4.15777 4.16345 4.16666 4.16993 4.19405 4.23490 4.39549 4.41639 4.44286 4.53198 4.67700 4.71623 4.79856 4.84198 4.84834 4.85734 4.93120 4.93862 4.94319 5.05627 5.08023 5.10956 5.28814 5.48377 5.76972 5.83344 6.30490 6.33553 6.35836 6.37334 6.38494 6.39661 6.41426 6.42404 6.47947 6.50132 6.51887 6.68127 6.74895 6.75251 6.82889 23.46873 23.59192 23.65862 23.86380 23.87423 23.88153 23.89604 23.90290 23.91230 23.92847 23.94283 23.95956 23.99623 24.00169 24.02980 24.06963 24.08806 24.09324 24.15650 24.19346 35.56050 35.66443 49.93049 50.03163 66.76508 66.77412 66.77704 66.82448 66.82877 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 F F F F F O O N N C 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 -0.177858 -0.068417 -0.134186 -0.070558 -0.189058 0.141315 -0.317620 -0.205547 -0.033182 0.100022 -0.437532 -0.255813 -0.425721 -0.109666 0.386296 -0.128578 -0.272369 -0.046758 -0.877641 -0.034898 0.593854 0.985152 -0.125877 -0.017220 -0.490713 -0.470738 -0.229851 -0.266427 -0.093738 0.177475 0.168352 0.169402 0.175660 0.167112 0.189445 0.176885 0.450837 0.220683 0.223637 0.180098 0.189808 0.153518 0.152117 0.159799 0.161853 0.156646 -0.00000 1.40517707e+00 3.18116218e-01 2.92590720e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5716 0.8086 0.7437 3.7367 -134.8545 -169.7453 -169.7294 -1.0185 -1.0625 3.2135 23.2552 -11.6356 -11.6196 -1.0185 -1.0625 3.2135 -143.3511 31.4872 -20.9274 19.5109 51.7646 -0.4518 22.2816 10.3325 13.9878 -16.3517 -8312.6883 -3603.8575 -1946.8779 112.5188 3.2201 82.1452 -100.7883 15.0057 -44.2769 -2309.3813 -1976.3416 -927.9619 -79.4560 47.8643 -34.0521 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1531.9630344 7.674E-9 3.306E-6 16.5812719,-8.5519891,-8.0292828,-3.062491,-3.3977387,-1.9773221 C01 [X(C20H17F5N2O2)] -1.3583546 -0.1995692 0.5257137 0.000000458 0.000000238 0.000001830 0.000002884 -0.000002271 0.000000080 -0.000000271 -0.000000551 -0.000003085 -0.000001582 -0.000004829 -0.000000088 -0.000000492 -0.000002181 0.000000368 -0.000008646 0.000008069 -0.000003786 0.000006239 0.000002076 -0.000001310 0.000012117 -0.000004574 -0.000001998 -0.000000833 0.000003096 0.000005874 0.000001794 0.000001942 0.000001305 -0.000001745 -0.000004302 0.000000731 0.000000027 0.000000406 0.000000446 -0.000003886 -0.000007688 -0.000005004 -0.000008220 0.000000566 0.000001845 0.000009616 -0.000010244 -0.000011171 -0.000003998 0.000003952 0.000004729 -0.000002795 0.000001339 0.000003882 -0.000004906 0.000000598 -0.000000693 0.000001239 -0.000000247 0.000005709 0.000002415 -0.000001645 0.000000946 -0.000006397 0.000008215 -0.000006386 0.000004057 0.000001152 -0.000001299 0.000002247 -0.000000844 0.000003001 0.000002099 -0.000002166 -0.000002855 0.000003105 0.000002009 0.000000700 -0.000000847 0.000001458 0.000005631 0.000001077 0.000000809 0.000002747 -0.000001134 0.000000638 -0.000000554 -0.000001614 -0.000000629 0.000002106 0.000000175 0.000000791 -0.000002544 -0.000000574 -0.000000874 -0.000001615 -0.000001229 0.000000560 -0.000002249 -0.000000881 0.000000482 -0.000000263 -0.000000342 0.000000426 -0.000000385 -0.000000175 0.000000788 -0.000000831 -0.000000123 0.000000140 0.000000356 -0.000002117 -0.000001753 0.000000051 -0.000001182 0.000002727 -0.000000106 0.000003029 0.000000236 0.000000786 -0.000000067 0.000000372 -0.000002744 0.000000016 -0.000002424 -0.000001431 -0.000000228 -0.000001135 0.000003686 0.000000237 0.000002044 -0.000000282 0.000001038 0.000000121 0.000002355 0.000000552 0.000001896 0.000000522 -0.000000135 0.000001207 0.000000993 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9679,1.2402,1.9011;.9158,-1.1522,-2.4599;2.8464,-1.9405,-3.0594;1.6952,-2.9558,-1.5286;4.6437,1.4241,1.873;-1.3665,-1.4018,.6438;1.1266,2.1645,-1.2357;.029,-1.4255,.5914;-.3305,.7585,-.1702;-3.3689,-2.5321,1.2063;-4.1779,-3.1524,2.3217;-4.1118,-1.6524,2.1826;-1.8743,-2.6025,1.2746;.4918,-.3126,.1453;1.9741,-.2136,.0348;2.7292,-.8894,-.936;2.6554,.5618,.9625;.0013,1.922,-.8237;-1.1366,2.9242,-1.0015;4.1196,-.7911,-.9493;2.0484,-1.728,-1.9878;-2.5049,2.4885,-.5367;4.039,.659,.9441;4.7833,-.0144,-.0051;-2.9242,2.7302,.7773;-3.3554,1.783,-1.3967;-4.1659,2.2778,1.2219;-4.5975,1.3304,-.9544;-5.0053,1.576,.3568;-3.7816,-2.606,.2054;-3.6365,-3.6119,3.1417;-5.0996,-3.6545,2.0521;-3.5206,-1.1,2.905;-4.9883,-1.1287,1.8212;-1.4809,-3.4711,.7375;-1.5222,-2.6313,2.311;-1.3057,.6237,.0772;-1.1432,3.172,-2.0664;-.812,3.8258,-.4732;4.6927,-1.3129,-1.7034;5.8621,.077,-.0014;-2.2714,3.2715,1.4548;-3.0387,1.5843,-2.4157;-4.4763,2.4719,2.2429;-5.2452,.7853,-1.6325;-5.971,1.2235,.7017; Gaussian 16 GINC-HAMILTON17 APULGAR Optimization CONF236 octanol EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] 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 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9679,1.2402,1.9011;.9158,-1.1522,-2.4599;2.8464,-1.9405,-3.0594;1.6952,-2.9558,-1.5286;4.6437,1.4241,1.873;-1.3665,-1.4018,.6438;1.1266,2.1645,-1.2357;.029,-1.4255,.5914;-.3305,.7585,-.1702;-3.3689,-2.5321,1.2063;-4.1779,-3.1524,2.3217;-4.1118,-1.6524,2.1826;-1.8743,-2.6025,1.2746;.4918,-.3126,.1453;1.9741,-.2136,.0348;2.7292,-.8894,-.936;2.6554,.5618,.9625;.0013,1.922,-.8237;-1.1366,2.9242,-1.0015;4.1196,-.7911,-.9493;2.0484,-1.728,-1.9878;-2.5049,2.4885,-.5367;4.039,.659,.9441;4.7833,-.0144,-.0051;-2.9242,2.7302,.7773;-3.3554,1.783,-1.3967;-4.1659,2.2778,1.2219;-4.5976,1.3304,-.9544;-5.0053,1.576,.3568;-3.7816,-2.606,.2054;-3.6365,-3.6119,3.1417;-5.0996,-3.6545,2.0521;-3.5206,-1.1,2.905;-4.9883,-1.1287,1.8212;-1.4809,-3.4711,.7375;-1.5222,-2.6313,2.311;-1.3057,.6237,.0772;-1.1432,3.172,-2.0664;-.812,3.8258,-.4732;4.6927,-1.3129,-1.7034;5.8621,.077,-.0014;-2.2714,3.2715,1.4548;-3.0387,1.5843,-2.4157;-4.4763,2.4719,2.2429;-5.2452,.7853,-1.6325;-5.971,1.2235,.7017; Optimization CONF236 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 19 19 19 19 19 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 0 2 2 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.3468 1.3555 1.3529 1.3576 1.3467 1.3967 1.4482 1.2226 1.2853 1.3867 1.3751 1.0151 1.5111 1.5096 1.4977 1.0852 1.5079 1.0847 1.0838 1.0847 1.0832 1.0944 1.0949 1.4896 1.4034 1.3878 1.3939 1.5076 1.3872 1.5267 1.5094 1.0934 1.0943 1.3911 1.0814 1.4004 1.4002 1.3814 1.0827 1.3943 1.0854 1.3941 1.0854 1.3948 1.0846 1.3949 1.0846 1.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 110.649 110.9874 128.2116 114.3156 117.3824 118.7674 116.6943 119.2687 116.6782 114.7375 117.6895 117.5093 117.9832 118.3735 114.6048 117.3429 117.6582 117.9773 118.446 114.6435 106.9236 108.5521 108.7456 111.9352 111.4307 109.1458 122.292 116.2057 121.4592 123.6916 118.4273 117.8598 120.6205 120.4947 118.8838 119.7821 118.8868 121.3307 123.3692 121.0997 115.5293 116.7641 105.4723 105.2811 111.0876 110.9842 106.5766 120.58 120.079 119.3383 106.4822 106.533 112.5831 106.2205 111.9358 112.6199 120.7029 120.46 118.7793 118.5875 120.5955 120.817 118.7878 121.6538 119.5577 120.6547 119.4522 119.8925 120.655 119.4456 119.8987 120.0924 119.7973 120.1102 120.1016 119.7894 120.1089 119.7168 120.1509 120.1323 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 -174.1001 -176.3725 -55.4428 63.1919 2.648 -179.7062 -169.9749 12.5013 6.4395 -171.0843 0.3837 -179.1318 -175.9364 4.5481 1.053 -142.4067 145.1869 1.7273 -0.0497 143.1735 -144.9813 -1.7581 -147.7827 93.4628 -29.078 -78.1693 163.0761 40.5353 67.4104 -51.3442 -173.885 0.3818 -145.1816 145.7506 0.1872 72.2126 -106.0678 -110.1204 71.5993 -177.5353 2.8271 0.7541 -178.8835 -2.4408 177.7513 179.1776 -0.6303 -0.3992 -179.8006 179.2441 -0.1572 40.152 160.0699 -80.3242 -139.4919 -19.574 100.032 0.3832 -179.6654 -179.8073 0.1441 176.1397 52.2411 -60.2476 -4.3329 -128.2315 119.2798 89.7944 -87.4083 -149.2272 33.57 -30.842 151.9552 -0.1025 -179.7902 179.3032 -0.3845 -177.2852 2.4281 -0.0362 179.6771 177.3275 -2.3737 0.0716 -179.6297 -179.8178 -0.1235 0.2318 179.9261 0.0328 179.9402 -179.6792 0.2282 -0.1037 179.9946 179.5962 -0.3055 -0.0637 179.9841 -179.9708 0.077 0.0989 -179.9489 -179.9998 -0.0475 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00060 0.00246 0.00301 0.00366 0.00446 0.00583 0.00758 0.00968 0.01167 0.01517 0.01653 0.01673 0.01703 0.01717 0.01734 0.01758 0.01791 0.01817 0.01990 0.02068 0.02108 0.02217 0.02363 0.02481 0.02663 0.02680 0.02728 0.02826 0.02863 0.02876 0.02895 0.03076 0.03172 0.03185 0.03308 0.03843 0.04482 0.04658 0.04737 0.05735 0.05779 0.06106 0.06232 0.06956 0.08581 0.08630 0.09702 0.10762 0.10815 0.11455 0.11560 0.11866 0.12165 0.12177 0.12308 0.12357 0.12518 0.12675 0.13176 0.14995 0.16389 0.16537 0.16859 0.17655 0.17989 0.18359 0.18764 0.19164 0.19353 0.19366 0.19724 0.20694 0.21199 0.21450 0.21792 0.22010 0.22138 0.23503 0.23656 0.23975 0.24152 0.24938 0.26278 0.26679 0.26961 0.27662 0.28401 0.29020 0.30908 0.31781 0.31843 0.32603 0.32667 0.33246 0.33280 0.33888 0.34553 0.34988 0.35053 0.35172 0.35224 0.35414 0.35481 0.35498 0.35552 0.35558 0.35561 0.35638 0.35735 0.36352 0.37070 0.37283 0.38083 0.40266 0.40802 0.40854 0.41160 0.44625 0.45088 0.45843 0.46006 0.46165 0.46624 0.47721 0.48355 0.49047 0.50175 0.50812 0.52285 0.58436 0.77665 0.78741 Angle between quadratic step and forces= 73.17 degrees. 1 2 0.00041702 0.00000005 0.00000003 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 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 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 2.54502 2.56154 2.55668 2.56544 2.54499 2.63935 2.73673 2.31040 2.42878 2.62047 2.59851 1.91826 2.85559 2.85282 2.83030 2.05066 2.84945 2.04973 2.04801 2.04976 2.04695 2.06819 2.06911 2.81500 2.65210 2.62255 2.63414 2.84900 2.62142 2.88502 2.85229 2.06622 2.06783 2.62883 2.04353 2.64631 2.64605 2.61051 2.04609 2.63484 2.05120 2.63447 2.05113 2.63577 2.04960 2.63602 2.04963 2.04915 1.93119 1.93710 2.23771 1.99518 2.04871 2.07288 2.03670 2.08163 2.03642 2.00255 2.05407 2.05092 2.05920 2.06601 2.00023 2.04802 2.05352 2.05909 2.06727 2.00091 1.86617 1.89459 1.89797 1.95364 1.94483 1.90495 2.13440 2.02817 2.11986 2.15882 2.06695 2.05704 2.10523 2.10303 2.07491 2.09059 2.07497 2.11762 2.15320 2.11359 2.01637 2.03792 1.84084 1.83750 1.93884 1.93704 1.86011 2.10452 2.09577 2.08285 1.85846 1.85935 1.96495 1.85390 1.95365 1.96559 2.10666 2.10242 2.07309 2.06974 2.10479 2.10865 2.07324 2.12326 2.08668 2.10582 2.08483 2.09252 2.10583 2.08472 2.09263 2.09601 2.09086 2.09632 2.09617 2.09072 2.09630 2.08945 2.09703 2.09670 -3.03862 -3.07828 -0.96766 1.10291 0.04622 -3.13646 -2.96662 0.21819 0.11239 -2.98598 0.00670 -3.12644 -3.07067 0.07938 0.01838 -2.48547 2.53399 0.03015 -0.00087 2.49885 -2.53040 -0.03069 -2.57929 1.63123 -0.50751 -1.36431 2.84622 0.70748 1.17653 -0.89613 -3.03486 0.00666 -2.53390 2.54383 0.00327 1.26035 -1.85123 -1.92196 1.24964 -3.09858 0.04934 0.01316 -3.12211 -0.04260 3.10235 3.12724 -0.01100 -0.00697 -3.13811 3.12840 -0.00274 0.70078 2.79375 -1.40192 -2.43459 -0.34163 1.74589 0.00669 -3.13575 -3.13823 0.00252 3.07422 0.91178 -1.05152 -0.07562 -2.23806 2.08183 1.56721 -1.52556 -2.60451 0.58591 -0.53829 2.65212 -0.00179 -3.13793 3.12943 -0.00671 -3.09421 0.04238 -0.00063 3.13596 3.09495 -0.04143 0.00125 -3.13513 -3.13841 -0.00216 0.00404 3.14030 0.00057 3.14055 -3.13599 0.00398 -0.00181 3.14150 3.13455 -0.00533 -0.00111 3.14131 -3.14108 0.00134 0.00173 -3.14070 -3.14159 -0.00083 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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-3.09422 0.04236 -0.00064 3.13594 3.09495 -0.04144 0.00125 -3.13514 -3.13841 -0.00215 0.00404 3.14029 0.00058 3.14056 -3.13598 0.00400 -0.00180 3.14151 3.13456 -0.00531 -0.00111 3.14132 -3.14108 0.00135 0.00172 -3.14072 3.14158 -0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001818 0.000417 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.624602e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 769 A 740 A 740 1180 769 106 106 2906.7375283846 46 46 46 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 -0.0496157827 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.084161 0.000000 5.957809 2.169899 0.000000 5.426190 2.174335 2.167848 0.000000 2.682228 6.269642 6.235328 6.280763 0.000000 4.436186 3.860550 5.634963 4.062982 6.754220 0.000000 3.376577 3.541654 4.809891 5.160041 4.752037 4.739854 0.000000 3.546953 3.189265 4.640228 3.100364 5.573000 1.396681 4.175012 0.000000 3.131256 3.232141 5.072031 4.443483 5.418472 2.530397 2.288017 2.340747 0.000000 6.572244 5.805437 7.561496 5.770915 8.960865 2.367135 6.944767 3.626016 4.685560 0.000000 7.565889 7.267040 8.931197 7.025393 9.948146 3.712643 8.310303 4.865570 6.025533 1.511116 0.000000 6.738648 6.861456 8.716598 7.013748 9.285428 3.157118 7.327601 4.441787 5.064232 1.509650 1.507866 0.000000 5.470046 4.882073 6.442666 4.552401 7.684780 1.448215 6.166880 2.339791 3.970751 1.497733 2.589416 2.594827 0.000000 2.769965 2.769783 4.297051 3.352095 4.820657 2.210990 2.906130 1.285257 1.386694 4.577892 5.882829 5.209540 3.481055 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0.2270924 0.1108536 0.0986298 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= 740 RedAO= T EigKep= 1.22D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 6.94D-07 NBFU= 737 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= 763 763 763 763 763 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.96303435612 -1531.96303436 1 1.526297747328e+03 -9.408943638752e+03 3.443993856142e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14283 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= 740000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.69D-14 1.00D-09 XBig12= 2.98D+02 6.02D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.69D-14 1.00D-09 XBig12= 5.20D+01 1.09D+00. 138 vectors produced by pass 2 Test12= 6.69D-14 1.00D-09 XBig12= 5.74D-01 5.91D-02. 138 vectors produced by pass 3 Test12= 6.69D-14 1.00D-09 XBig12= 4.39D-03 5.53D-03. 138 vectors produced by pass 4 Test12= 6.69D-14 1.00D-09 XBig12= 1.39D-05 4.14D-04. 133 vectors produced by pass 5 Test12= 6.69D-14 1.00D-09 XBig12= 2.72D-08 1.32D-05. 60 vectors produced by pass 6 Test12= 6.69D-14 1.00D-09 XBig12= 3.86D-11 3.07D-07. 3 vectors produced by pass 7 Test12= 6.69D-14 1.00D-09 XBig12= 5.02D-14 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 886 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.37 Bohr**3. 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6.50132 6.51887 6.68127 6.74895 6.75251 6.82889 23.46873 23.59192 23.65862 23.86380 23.87423 23.88153 23.89604 23.90290 23.91230 23.92847 23.94283 23.95956 23.99623 24.00169 24.02980 24.06963 24.08806 24.09324 24.15650 24.19346 35.56050 35.66443 49.93049 50.03163 66.76508 66.77412 66.77704 66.82448 66.82877 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 F F F F F O O N N C 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 -0.177858 -0.068417 -0.134186 -0.070558 -0.189058 0.141315 -0.317620 -0.205547 -0.033182 0.100022 -0.437532 -0.255813 -0.425721 -0.109666 0.386296 -0.128578 -0.272369 -0.046758 -0.877641 -0.034899 0.593854 0.985152 -0.125876 -0.017219 -0.490714 -0.470737 -0.229851 -0.266427 -0.093737 0.177475 0.168352 0.169402 0.175660 0.167112 0.189445 0.176885 0.450837 0.220683 0.223637 0.180098 0.189808 0.153518 0.152117 0.159799 0.161853 0.156646 -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 29 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C -0.177858 -0.068417 -0.134186 -0.070558 -0.189058 0.141315 -0.317620 -0.205547 0.417655 0.277497 -0.099778 0.086959 -0.059391 -0.109666 0.386296 -0.128578 -0.272369 -0.046758 -0.433321 0.145199 0.593854 0.985152 -0.125876 0.172589 -0.337196 -0.318620 -0.070052 -0.104574 0.062908 -0.00000 1.40517679e+00 3.18115652e-01 2.92589688e-01 4.11122724e+02 4.42742834e+01 3.20418970e+02 1.33271342e+01 -1.79081117e+01 3.07571040e+02 -0.0005 -0.0003 0.0006 2.2323 5.1768 8.2194 11.1633 18.3287 28.2677 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.3290 18.2655 28.0537 34.7364 40.9088 43.7010 46.3964 51.6499 56.8364 65.9428 77.1972 81.8631 119.6026 139.0936 149.7313 168.4467 174.6176 217.1819 226.7489 246.0783 289.8676 294.7106 309.4275 328.4146 337.3728 338.0875 354.8388 374.1856 385.1135 414.1381 421.1782 435.4507 479.9088 492.3096 501.5771 529.9696 561.2500 574.3060 586.7151 612.5229 620.9225 633.2528 637.8392 650.3750 660.6451 679.0037 710.1328 712.6505 734.6648 756.0148 773.9565 779.3768 787.5874 819.7112 836.5541 839.9062 851.5528 862.1533 897.2741 909.3579 930.0302 938.6931 943.0518 951.4713 972.1753 981.1260 996.1418 999.5047 1012.8990 1015.4974 1023.2006 1042.1623 1049.3895 1059.4593 1062.9476 1076.2018 1083.6631 1103.2883 1125.1760 1132.0660 1169.9707 1181.6128 1183.7114 1191.0619 1197.9054 1202.6066 1210.0169 1219.1732 1223.5316 1227.4880 1282.9000 1287.6943 1312.6569 1330.9801 1333.8793 1337.0597 1359.0282 1365.0300 1368.9097 1434.1943 1441.7523 1458.4834 1478.7614 1484.4609 1497.5548 1503.0897 1510.6051 1523.7124 1529.1580 1619.7628 1626.9060 1640.7279 1657.0532 1668.4655 1707.4367 3025.7251 3050.8635 3074.2018 3091.6379 3115.0609 3120.5227 3144.7020 3159.7265 3162.0413 3171.3381 3179.4618 3189.7672 3196.7767 3206.0260 3210.3497 3221.1970 3533.2511 5.8425 6.2234 4.9303 2.8296 4.4758 5.8315 5.8489 8.9877 6.8775 5.1298 5.8310 9.6102 5.7674 6.3860 7.6138 4.2767 6.5842 7.0495 8.4612 4.9712 17.3901 9.5871 5.4256 8.7139 5.4907 2.3970 6.7416 9.8059 3.9196 2.8321 5.5390 4.5724 4.5798 4.9805 5.4208 7.7971 2.9869 9.3896 5.6391 6.8362 5.5372 6.3849 6.5813 3.8190 1.4094 4.2202 8.1768 1.6364 8.7984 6.8770 3.0448 1.3237 2.6797 2.0683 1.4721 1.5076 4.0115 1.2516 7.9430 3.3153 2.2518 1.6536 1.7834 2.9823 1.3693 5.4280 1.3859 6.1330 1.3385 5.7660 2.8214 1.3584 2.1930 2.8291 6.6335 1.7725 6.7335 1.5991 1.1424 3.5111 5.1506 1.1095 1.4071 1.6814 1.9431 1.1487 1.2394 1.7126 2.3587 2.5175 1.2179 2.2019 6.6133 1.5701 10.6895 4.5779 1.2776 3.4365 1.5767 1.4620 1.1208 1.0903 2.1675 6.4729 1.4646 1.2138 1.7294 2.2381 3.4200 5.5015 8.4335 5.6173 8.8356 8.6490 8.1049 1.0560 1.0610 1.1095 1.1021 1.0514 1.0585 1.0904 1.0869 1.0884 1.0912 1.0947 1.0985 1.1195 1.0914 1.1162 1.0950 1.0763 0.0004 0.0012 0.0023 0.0020 0.0044 0.0066 0.0074 0.0141 0.0131 0.0131 0.0205 0.0379 0.0486 0.0728 0.1006 0.0715 0.1183 0.1959 0.2563 0.1774 0.8609 0.4906 0.3061 0.5537 0.3682 0.1614 0.5001 0.8089 0.3425 0.2862 0.5789 0.5108 0.6215 0.7112 0.8035 1.2903 0.5544 1.8247 1.1437 1.5112 1.2578 1.5086 1.5776 0.9518 0.3624 1.1464 2.4295 0.4897 2.7979 2.3159 1.0746 0.4737 0.9793 0.8188 0.6070 0.6266 1.7139 0.5481 3.7678 1.6153 1.1476 0.8585 0.9345 1.5907 0.7625 3.0785 0.8103 3.6099 0.8091 3.5034 1.7404 0.8693 1.4228 1.8710 4.4159 1.2096 4.6588 1.1468 0.8521 2.6512 4.1539 0.9127 1.1617 1.4054 1.6428 0.9788 1.0692 1.4999 2.0804 2.2349 1.1810 2.1512 6.7139 1.6388 11.2057 4.8219 1.3902 3.7727 1.7408 1.7718 1.3726 1.3664 2.7926 8.4040 1.9352 1.6157 2.3251 3.0615 4.7117 8.5043 13.1518 8.9095 14.2942 14.1857 13.9215 5.6962 5.8187 6.1782 6.2066 6.0109 6.0730 6.3535 6.3935 6.4118 6.4660 6.5202 6.5855 6.7406 6.6092 6.7781 6.6943 7.9167 0.1129 0.1223 2.1433 0.3291 0.2456 1.6521 1.1137 1.2631 12.0105 0.1758 0.1279 1.4556 4.3645 1.3531 2.2493 3.3715 1.6427 7.0775 0.8997 1.6488 0.6574 6.8501 1.9146 2.8850 1.4176 2.6620 3.0288 4.9817 9.4392 0.0104 2.6867 16.2353 0.5772 27.1784 11.4672 1.1352 18.6512 8.7544 17.8193 21.0160 16.8598 0.0593 34.2830 1.9926 76.5495 80.8457 13.9971 97.1055 32.0645 6.5857 12.7225 8.7854 20.7608 7.1327 17.5927 84.4546 18.5835 0.2120 135.0901 50.9129 10.1501 59.1201 102.8269 20.2437 8.2418 73.5974 0.5971 341.9601 10.2969 9.5320 157.7556 13.1006 9.0851 17.3642 467.5650 23.6846 418.2954 17.2154 0.7499 137.7397 50.1366 0.0119 1.1683 2.1398 111.1844 0.5372 4.1399 2.3485 0.2522 159.0388 7.2039 61.8108 616.1069 13.1195 2.9568 0.3165 0.1425 280.2645 95.4720 78.3177 15.5640 7.5770 7.2916 220.6059 9.2124 96.8181 347.0230 21.0020 41.0398 1.2911 30.3704 20.6731 126.3059 315.4343 692.9448 68.1911 17.6121 37.9751 2.2668 31.8638 11.3004 15.6930 5.6555 2.0312 10.4941 33.5633 14.1225 1.2562 1.7805 24.2635 2.2239 256.5879 0.06 -0.06 -0.06 -0.06 0.07 -0.00 -0.07 0.07 0.07 -0.04 0.04 0.06 0.07 -0.09 -0.02 -0.00 0.03 -0.06 0.00 0.04 -0.09 0.00 0.01 -0.04 0.00 0.02 -0.05 -0.02 0.05 -0.11 0.00 0.06 -0.13 0.02 0.06 -0.14 -0.01 0.03 -0.07 0.00 0.01 -0.04 0.01 -0.00 -0.01 -0.02 0.02 0.03 0.04 -0.04 -0.03 0.00 0.03 -0.08 -0.00 0.03 -0.09 -0.01 0.00 0.05 -0.05 0.05 0.04 0.00 -0.02 0.02 0.04 -0.05 0.00 0.02 -0.03 0.04 -0.09 -0.09 0.06 0.09 0.00 0.10 -0.08 -0.14 0.17 0.10 -0.05 0.20 0.01 -0.12 0.24 -0.05 0.07 -0.12 0.02 0.04 -0.11 -0.02 0.07 -0.15 0.05 0.05 -0.14 0.01 0.07 -0.17 -0.03 0.03 -0.05 0.02 0.02 -0.07 0.00 0.01 -0.04 0.05 0.12 -0.12 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1 1 1 1 1 1 1 1 1 1 1 18.99840 18.99840 18.99840 18.99840 18.99840 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 412.12102 0.99989 0.01314 0.00707 -0.01369 0.99635 0.08423 -0.00594 -0.08432 0.99642 asymmetric 1 0.01090 0.00532 0.00473 0.22709 0.11085 0.09863 890558.7 14.86 26.28 40.36 49.98 58.86 62.88 66.75 74.31 81.77 94.88 111.07 117.78 172.08 200.12 215.43 242.36 251.24 312.48 326.24 354.05 417.05 424.02 445.20 472.52 485.40 486.43 510.53 538.37 554.09 595.85 605.98 626.52 690.48 708.32 721.66 762.51 807.51 826.30 844.15 881.28 893.37 911.11 917.71 935.74 950.52 976.93 1021.72 1025.35 1057.02 1087.74 1113.55 1121.35 1133.16 1179.38 1203.61 1208.44 1225.19 1240.45 1290.98 1308.36 1338.11 1350.57 1356.84 1368.96 1398.74 1411.62 1433.23 1438.06 1457.34 1461.07 1472.16 1499.44 1509.84 1524.33 1529.34 1548.41 1559.15 1587.39 1618.88 1628.79 1683.33 1700.08 1703.10 1713.67 1723.52 1730.28 1740.94 1754.12 1760.39 1766.08 1845.81 1852.70 1888.62 1914.98 1919.15 1923.73 1955.34 1963.97 1969.56 2063.49 2074.36 2098.43 2127.61 2135.81 2154.65 2162.61 2173.42 2192.28 2200.12 2330.48 2340.75 2360.64 2384.13 2400.55 2456.62 4353.34 4389.51 4423.09 4448.18 4481.88 4489.74 4524.52 4546.14 4549.47 4562.85 4574.54 4589.36 4599.45 4612.76 4618.98 4634.58 5083.56 0.339196 0.365699 0.366643 0.277227 -1531.623838 -1531.597335 -1531.596391 -1531.685808 229.480 98.626 188.192 0.000 0.000 0.000 0.889 2.981 43.939 0.889 2.981 36.113 227.702 92.665 108.140 1 0.593 1.987 7.947 2 0.593 1.986 6.814 3 0.593 1.984 5.962 4 0.594 1.983 5.539 5 0.594 1.981 5.215 6 0.595 1.980 5.084 7 0.595 1.979 4.965 8 0.596 1.977 4.753 9 0.596 1.975 4.564 10 0.597 1.971 4.271 11 0.599 1.964 3.961 12 0.600 1.962 3.846 13 0.609 1.933 3.107 14 0.615 1.914 2.816 15 0.618 1.903 2.676 16 0.625 1.881 2.453 17 0.627 1.874 2.385 18 0.646 1.815 1.982 19 0.650 1.800 1.905 20 0.661 1.769 1.759 21 0.686 1.693 1.475 22 0.689 1.684 1.447 23 0.699 1.656 1.365 24 0.712 1.619 1.268 25 0.718 1.601 1.225 26 0.718 1.599 1.221 27 0.731 1.565 1.145 28 0.745 1.525 1.063 29 0.754 1.502 1.019 30 0.778 1.440 0.912 31 0.784 1.424 0.888 32 0.796 1.393 0.841 33 0.836 1.295 0.710 34 0.848 1.267 0.678 35 0.857 1.247 0.654 36 0.885 1.184 0.587 37 0.917 1.115 0.521 38 0.931 1.087 0.496 39 0.944 1.060 0.473 40 0.972 1.005 0.429 0.319002e+29 28.503793 65.632409 0.556948e+13 12.745814 29.348322 0.100000e+01 0.000000 0.000000 0.328845e+09 8.516991 19.611097 0.174176e+08 7.240988 16.672990 Optimization CONF236 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5716 0.8086 0.7437 3.7367 -134.8545 -169.7453 -169.7294 -1.0185 -1.0625 3.2135 23.2552 -11.6356 -11.6196 -1.0185 -1.0625 3.2135 -143.3509 31.4872 -20.9274 19.5109 51.7646 -0.4519 22.2816 10.3325 13.9878 -16.3517 -8312.6884 -3603.8576 -1946.8780 112.5188 3.2199 82.1453 -100.7883 15.0057 -44.2769 -2309.3813 -1976.3416 -927.9619 -79.4559 47.8643 -34.0522 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1531.9630344 4.3E-9 3.307E-6 0.3391959 0.3656989 -1531.5973354 -1531.5963913 -1531.6858076 16.5812753,-8.5519932,-8.0292821,-3.062484,-3.3977334,-1.9773265 C01 [X(C20H17F5N2O2)] -1.3583544 -0.1995687 0.5257126 -0.5714221 0.3633607 0.4771194 0.2918574 -0.536247 -0.5291225 0.4154114 -0.5345481 -0.8644789 -1.0067972 0.1946737 -0.3146042 0.218526 -0.5247979 -0.0116569 -0.2896824 0.0378091 -0.6036836 -0.6297096 0.0528837 0.3111787 0.0598537 -0.4625696 -0.2491412 0.3632203 -0.2222465 -1.0228314 -0.4842003 -0.2608465 -0.0382779 -0.2725343 -1.1802183 0.0107481 0.0002658 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 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 CONF236 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 19 19 19 19 19 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 0 2 2 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 769 A 740 A 740 1180 769 106 106 2906.7375283846 46 46 46 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 -0.0496157827 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.084161 0.000000 5.957809 2.169899 0.000000 5.426190 2.174335 2.167848 0.000000 2.682228 6.269642 6.235328 6.280763 0.000000 4.436186 3.860550 5.634963 4.062982 6.754220 0.000000 3.376577 3.541654 4.809891 5.160041 4.752037 4.739854 0.000000 3.546953 3.189265 4.640228 3.100364 5.573000 1.396681 4.175012 0.000000 3.131256 3.232141 5.072031 4.443483 5.418472 2.530397 2.288017 2.340747 0.000000 6.572244 5.805437 7.561496 5.770915 8.960865 2.367135 6.944767 3.626016 4.685560 0.000000 7.565889 7.267040 8.931197 7.025393 9.948146 3.712643 8.310303 4.865570 6.025533 1.511116 0.000000 6.738648 6.861456 8.716598 7.013748 9.285428 3.157118 7.327601 4.441787 5.064232 1.509650 1.507866 0.000000 5.470046 4.882073 6.442666 4.552401 7.684780 1.448215 6.166880 2.339791 3.970751 1.497733 2.589416 2.594827 0.000000 2.769965 2.769783 4.297051 3.352095 4.820657 2.210990 2.906130 1.285257 1.386694 4.577892 5.882829 5.209540 3.481055 0.000000 2.365684 2.867872 3.649353 3.168862 3.631481 3.597527 2.826254 2.358351 2.509589 5.940930 7.191149 6.612170 4.696154 1.489634 0.000000 3.628249 2.383254 2.372195 2.385442 4.111936 4.419687 3.461868 3.148310 3.558675 6.668951 7.965068 7.556982 5.386515 2.551085 1.403433 0.000000 1.346769 4.204381 4.740674 4.415982 2.350728 4.486982 3.120563 3.314362 3.199543 6.776650 7.895297 7.223973 5.534258 2.472492 1.387791 2.390799 0.000000 3.428810 3.600547 5.292679 5.211399 5.391813 3.882271 1.222613 3.634400 1.375075 5.942859 7.287544 6.223477 5.328345 2.484498 3.031451 3.918968 3.476330 0.000000 4.571522 4.791201 6.615494 6.547553 6.627553 4.634033 2.398710 4.776578 2.455829 6.295126 7.564283 6.319501 6.022350 3.800453 4.538277 5.430687 4.880311 1.526687 0.000000 4.108635 3.560477 2.719322 3.301452 3.625888 5.745335 4.216121 4.416989 4.776181 7.984703 9.226277 8.849146 6.644911 3.819438 2.430129 1.393928 2.762141 4.933280 6.436896 0.000000 4.892859 1.355506 1.352937 1.357575 5.619314 4.323557 4.070249 3.289632 3.891747 6.339987 7.705010 7.439493 5.176476 2.996070 2.527838 1.507624 3.783618 4.343773 5.723618 2.499235 0.000000 5.244760 5.352945 7.390343 6.947268 7.618546 4.221876 3.712296 4.797162 2.802748 5.384333 6.541366 5.208104 5.440252 4.158323 5.262077 6.242287 5.708657 2.585407 1.509367 7.403412 6.373169 0.000000 2.354381 4.962112 4.920181 4.967388 1.346750 5.792877 3.937031 4.533243 4.510459 8.070261 9.162005 8.562280 6.761251 3.763604 2.419159 2.765536 1.387195 4.585141 5.975233 2.386297 4.272763 6.954368 0.000000 3.624035 4.719958 4.097569 4.528715 2.369786 6.337646 4.430896 4.995020 5.174442 8.617624 9.775634 9.305432 7.256681 4.304387 2.816516 2.418939 2.407504 5.223657 6.683727 1.391118 3.787724 7.724265 1.381423 0.000000 5.236050 6.348082 8.356866 7.680281 7.757575 4.417941 4.558638 5.101585 3.393069 5.298472 6.209839 4.753187 5.457733 4.618177 5.762887 6.928147 5.989045 3.431491 2.529355 8.062073 7.228339 1.400367 7.266699 8.218900 0.000000 6.285529 5.290376 7.422372 6.926845 8.648990 4.273448 4.501037 5.069618 3.421121 5.039446 6.233916 5.018593 5.344314 4.644387 5.868471 6.661578 6.571667 3.408075 2.526187 7.918449 6.471277 1.400232 7.837114 8.450111 2.410336 0.000000 6.257918 7.151477 9.235632 8.325117 8.874764 4.659442 5.836322 5.631072 4.353900 4.875513 5.540470 4.046299 5.391718 5.437233 6.731671 7.888656 7.038595 4.655797 3.812908 9.098476 8.060163 2.428197 8.367707 9.319160 1.394298 2.785532 0.000000 7.160124 6.231085 8.399005 7.635400 9.664544 4.523145 5.791406 5.602618 4.376069 4.593170 5.568189 4.355943 5.277468 5.459909 6.822676 7.655713 7.541251 4.638583 3.810608 8.971630 7.388555 2.427912 8.868249 9.524129 2.785371 1.394101 2.412505 0.000000 7.150037 7.101800 9.256686 8.305893 9.768540 4.710686 6.362522 5.865831 4.774900 4.502916 5.186876 3.815095 5.301389 5.816336 7.212334 8.220258 7.751210 5.155472 4.316178 9.516994 8.134389 2.807638 9.109634 9.923483 2.416546 2.416599 1.394791 1.394919 0.000000 7.122217 5.593127 7.418460 5.755396 9.487286 2.734035 6.994598 4.007910 4.834389 1.085165 2.221342 2.219837 2.186556 4.850365 6.235448 6.829436 7.214092 5.989329 6.247860 8.188868 6.290507 5.304199 8.507000 8.950877 5.434816 4.691657 5.003210 4.184013 4.359974 0.000000 7.516040 7.625661 9.125537 7.118185 9.774030 4.034417 8.672578 4.971894 6.402963 2.232323 1.084672 2.232713 2.758615 6.075086 7.258014 8.035048 7.858456 7.718856 8.132368 9.211437 7.885319 7.212873 9.054465 9.681742 6.805832 7.055545 6.217204 6.490563 6.045100 3.107181 0.000000 8.598368 7.924969 9.602392 7.712279 10.988968 4.581960 9.134327 5.779716 6.867190 2.229547 1.083760 2.236373 3.480516 6.787448 8.120767 8.824201 8.894095 8.086235 8.264990 10.109565 8.433677 7.153432 10.166130 10.731019 6.864586 6.671106 6.062470 5.843000 5.499244 2.499370 1.824809 0.000000 6.050485 6.961802 8.764745 7.092645 8.607669 3.137614 7.028383 4.249541 4.804962 2.227070 2.232658 1.084687 2.761501 4.933148 6.262204 7.338867 6.684134 5.953086 6.094144 8.563004 7.439633 5.074895 8.005479 8.865760 4.421893 5.181127 3.828640 4.686327 3.982288 3.102287 2.525666 3.121971 0.000000 7.348970 7.292928 9.266254 7.696024 9.964694 3.818188 7.588223 5.174363 5.405782 2.229464 2.236732 1.083197 3.488227 5.788522 7.245930 8.198823 7.875356 6.418578 6.263334 9.526017 8.023929 4.981078 9.244381 10.003046 4.499012 4.636755 3.555197 3.728761 3.075727 2.499878 3.120482 2.538849 1.824742 0.000000 5.953562 4.620075 5.956989 3.935551 7.922331 2.074538 6.515527 2.546690 4.476264 2.160013 3.143980 3.509585 1.094439 3.770798 4.800216 5.214554 5.781327 5.806858 6.636444 6.433854 4.787685 6.179723 6.897158 7.193094 6.367177 5.972769 6.363428 5.969104 6.167598 2.514912 3.232053 3.854455 3.805342 4.354672 0.000000 5.228505 5.558101 6.957232 5.019854 7.392965 2.077346 6.526383 2.610930 4.366558 2.154167 2.706354 2.771406 1.094926 3.758042 4.821787 5.625991 5.428247 5.734039 6.479549 6.770966 5.660760 5.940327 6.604664 7.209086 5.750100 6.049271 5.681052 5.984612 5.801058 3.088563 2.474244 3.729936 2.586823 3.809466 1.784013 0.000000 3.797819 3.811255 5.801231 4.939322 6.265860 2.104214 3.164395 2.499065 1.015099 3.935844 5.248482 4.181854 3.487911 2.027946 3.385270 4.426881 4.059316 2.050664 2.546406 5.700002 4.587494 2.300485 5.414733 6.122874 2.747178 2.778016 3.496688 3.521312 3.830363 4.071582 5.723981 6.049621 3.984183 4.435559 4.151446 3.953729 0.000000 5.399294 4.805460 6.560574 6.774583 7.215450 5.321159 2.618649 5.438286 3.175102 6.942663 8.274218 7.081081 6.711261 4.439284 5.059175 5.724402 5.515195 2.101646 1.093395 6.682181 5.848305 2.158996 6.498800 7.037407 3.384391 2.696532 4.555141 4.069432 4.830573 6.745896 8.908480 8.900372 6.972583 6.956575 7.218481 7.278951 3.333904 0.000000 4.477783 5.631355 7.302253 7.306805 6.406023 5.374336 2.664442 5.423742 3.119620 7.055610 8.236300 6.924850 6.745819 4.382764 4.933265 5.915040 4.973722 2.099700 1.094251 6.772223 6.428109 2.158357 5.964031 6.802390 2.688105 3.390419 4.064326 4.559521 4.830559 7.116702 8.738668 8.984269 6.558411 6.874101 7.426859 7.067556 3.286324 1.753734 0.000000 5.189945 3.855300 2.375126 3.422681 4.503828 6.498566 5.002844 5.198957 5.645725 8.656883 9.913245 9.629937 7.325144 4.697424 3.408971 2.150214 3.843501 5.766109 7.240601 1.081391 2.691726 8.222999 3.365321 2.139806 8.973238 8.628462 9.996283 9.687991 10.326732 8.782379 9.906335 10.746037 9.420293 10.304344 6.980673 7.515195 6.549996 7.369148 7.630297 0.000000 4.487457 5.658769 4.745137 5.375292 2.610073 7.406513 5.320384 6.052642 6.232286 9.668351 10.799407 10.355656 8.286164 5.386394 3.899066 3.409176 3.383389 6.199156 7.621587 2.165279 4.663499 8.724066 2.134560 1.082744 9.211199 9.477335 10.339300 10.577534 10.976146 10.012164 10.663487 11.760175 9.892842 11.068328 8.188747 8.198148 7.189104 7.932123 7.669406 2.489267 0.000000 4.721979 6.712071 8.586962 7.963250 7.169810 4.828721 4.473304 5.300854 3.566906 5.911672 6.756661 5.306747 5.890084 4.711239 5.673298 6.930789 5.644302 3.489682 2.728033 7.945427 7.450329 2.152673 6.848903 7.918104 1.085446 3.394436 2.151923 3.870808 3.399159 6.195679 7.217278 7.505024 4.772120 5.184317 6.826541 6.011407 3.137030 3.698936 2.480872 8.915734 8.858872 0.000000 6.619619 4.809146 6.890096 6.618809 8.799850 4.590625 4.367877 5.245226 3.613707 5.493010 6.795447 5.724798 5.701185 4.756216 5.862214 6.448078 6.699290 3.448195 2.722714 7.683370 6.085488 2.152452 7.889151 8.339621 3.394380 1.085411 3.870931 2.151784 3.399213 4.998116 7.631691 7.187136 5.978996 5.395674 6.158479 6.512527 3.184407 2.497038 3.708873 8.287070 9.344800 4.291456 0.000000 6.569771 8.020243 10.060140 9.042721 9.187434 5.218605 6.602023 6.181819 5.093741 5.228886 5.632798 4.140866 5.784185 6.069226 7.327666 8.562934 7.493251 5.454799 4.678065 9.732797 8.837965 3.407760 8.802519 9.847550 2.150212 3.870125 1.084603 3.397083 2.153982 5.515325 6.206886 6.161040 3.756350 3.661164 6.823313 5.896971 4.261272 5.492672 4.757891 10.675622 10.846903 2.474234 4.955522 0.000000 8.045030 6.511233 8.656868 7.885147 10.511272 5.000945 6.531392 6.136016 5.127742 4.752360 5.681651 4.667203 5.593862 6.105716 7.476370 8.178133 8.318869 5.428810 4.674790 9.521146 7.722707 3.407443 9.635989 10.191074 3.869979 2.149963 3.397068 1.084617 2.154096 4.125659 6.687025 5.771482 5.207489 3.956967 6.156624 6.409793 4.297523 4.765541 5.499272 10.157260 11.248792 4.955416 2.474002 4.295842 0.000000 8.029048 7.941469 10.094768 9.011698 10.681020 5.300675 7.417158 6.559678 5.726415 4.596793 4.998872 3.731099 5.634615 6.666146 8.101502 9.101701 8.655671 6.203457 5.400451 10.421397 8.958556 3.892000 10.028888 10.848318 3.399814 3.399685 2.154214 2.154132 1.084363 4.438982 5.897839 5.135975 4.032104 2.784198 6.496251 6.102586 4.744953 5.896287 5.896447 11.221977 11.909321 4.295183 4.294999 2.483552 2.483361 0.000000 C20H17F5N2O2 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 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6263,-1.316,2.2734;-1.4636,.9401,-2.2799;-3.5194,1.563,-2.587;-2.2212,2.7259,-1.2977;-4.2508,-1.6876,2.6835;1.2554,1.4918,.4047;-1.2239,-2.323,-.9243;-.1285,1.4154,.5772;.2717,-.7709,-.1567;3.2292,2.7841,.5977;4.1548,3.5103,1.546;4.1823,2.0046,1.4711;1.7634,2.7529,.9037;-.5697,.2534,.2502;-2.0388,.0461,.3837;-2.9876,.6219,-.4754;-2.5034,-.7313,1.4352;-.0695,-1.9837,-.7077;1.0991,-2.9111,-1.0322;-4.3509,.4261,-.2609;-2.5479,1.4566,-1.6514;2.4864,-2.3598,-.8094;-3.861,-.9258,1.6435;-4.7954,-.3507,.8042;3.1257,-2.5106,.4274;3.1336,-1.637,-1.8191;4.3838,-1.9524,.6501;4.3919,-1.0787,-1.5987;5.0196,-1.2344,-.3627;3.4715,2.8403,-.4586;3.7165,3.9682,2.4263;4.9812,4.0626,1.1142;3.7569,1.4461,2.298;5.0281,1.5272,.9913;1.2248,3.5661,.4075;1.5786,2.8049,1.9816;1.2606,-.5571,-.0747;.956,-3.2067,-2.0751;.9321,-3.8078,-.4278;-5.0743,.8712,-.9302;-5.8499,-.517,.985;2.6316,-3.0643,1.2195;2.6453,-1.5083,-2.7799;4.8658,-2.077,1.6136;4.8805,-.5216,-2.3907;5.9979,-.7997,-.1905; 0.2270924 0.1108536 0.0986298 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= 740 RedAO= T EigKep= 1.22D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 6.94D-07 NBFU= 737 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= 763 763 763 763 763 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.96303435606 -1531.96303436 1 1.526297744994e+03 -9.408943635062e+03 3.443993854786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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. PT1152.800S Tue Oct 8 06:57:58 2024 -24.72501 -24.72405 -24.72022 -24.72021 -24.71742 -19.17619 -19.11562 -14.37341 -14.37099 -10.44440 -10.30239 -10.29153 -10.28977 -10.27538 -10.23419 -10.22756 -10.22154 -10.20841 -10.20635 -10.19073 -10.18820 -10.17891 -10.17851 -10.17834 -10.17785 -10.17768 -10.17691 -10.17113 -10.16807 -1.32939 -1.26585 -1.25164 -1.24251 -1.23842 -1.10614 -1.06760 -0.97270 -0.91080 -0.88422 -0.86623 -0.85587 -0.81306 -0.79620 -0.79032 -0.75197 -0.73234 -0.72027 -0.70763 -0.67362 -0.65910 -0.64739 -0.61801 -0.61212 -0.60878 -0.60787 -0.60111 -0.59669 -0.59415 -0.57439 -0.57163 -0.56069 -0.54425 -0.53287 -0.52538 -0.51351 -0.50563 -0.49060 -0.48941 -0.48584 -0.48314 -0.48143 -0.47816 -0.47029 -0.46910 -0.45745 -0.45529 -0.45101 -0.44745 -0.44264 -0.44176 -0.43680 -0.43315 -0.43025 -0.42623 -0.42444 -0.41610 -0.40537 -0.39453 -0.38757 -0.38598 -0.37411 -0.37347 -0.36411 -0.35920 -0.35227 -0.34472 -0.32378 -0.30962 -0.30102 -0.29827 -0.29228 -0.28088 -0.27552 -0.26359 -0.25373 -0.24852 -0.05820 -0.04577 -0.03333 -0.02347 -0.01838 -0.00204 0.00712 0.01354 0.01731 0.02037 0.02375 0.02969 0.03198 0.03609 0.03883 0.04051 0.04683 0.04787 0.05220 0.05369 0.05942 0.06279 0.06594 0.06912 0.07510 0.07619 0.07744 0.08056 0.08348 0.08884 0.08957 0.09214 0.09364 0.09862 0.10151 0.10382 0.10583 0.11044 0.11207 0.11646 0.11860 0.11998 0.12340 0.12731 0.12906 0.12965 0.13360 0.13965 0.14044 0.14455 0.14810 0.15001 0.15054 0.15668 0.15837 0.16095 0.16333 0.16417 0.16852 0.17084 0.17199 0.17514 0.17814 0.17987 0.18188 0.18430 0.18721 0.18794 0.19073 0.19536 0.19752 0.20117 0.20284 0.20391 0.20660 0.20770 0.21041 0.21409 0.21580 0.21675 0.21981 0.22198 0.22444 0.22575 0.22772 0.22914 0.23194 0.23421 0.23589 0.23791 0.24008 0.24356 0.24520 0.24634 0.24860 0.25216 0.25475 0.25690 0.26018 0.26215 0.26671 0.27090 0.27508 0.27696 0.28278 0.28438 0.28692 0.28814 0.28832 0.29216 0.29836 0.30001 0.30605 0.30824 0.31342 0.31522 0.31645 0.32107 0.32347 0.32615 0.32861 0.33202 0.33502 0.33778 0.34155 0.34486 0.34771 0.35151 0.35540 0.35664 0.35966 0.36266 0.36789 0.36847 0.36957 0.37335 0.37373 0.37955 0.38078 0.38389 0.38950 0.39200 0.39284 0.39768 0.39874 0.41188 0.42074 0.42568 0.42721 0.43111 0.43290 0.44006 0.45028 0.45783 0.46441 0.46862 0.47327 0.47567 0.48667 0.49535 0.50194 0.50229 0.50647 0.51185 0.51733 0.52646 0.52842 0.53459 0.53930 0.54265 0.54471 0.55300 0.55401 0.55721 0.56165 0.56314 0.57169 0.57639 0.58129 0.58735 0.59075 0.59267 0.59393 0.60527 0.60769 0.61597 0.61852 0.62417 0.62507 0.63611 0.64269 0.64472 0.65174 0.65255 0.66468 0.66728 0.67284 0.67882 0.68231 0.68508 0.68905 0.69223 0.69725 0.69908 0.70108 0.70554 0.70755 0.71311 0.71615 0.71929 0.72231 0.72706 0.73064 0.73177 0.73935 0.74320 0.74433 0.74980 0.75211 0.75639 0.76385 0.76767 0.76983 0.77501 0.78030 0.78384 0.79545 0.79748 0.80174 0.81526 0.81998 0.83205 0.84373 0.84628 0.84971 0.85181 0.86020 0.86209 0.86458 0.87599 0.87696 0.88132 0.89544 0.90626 0.91061 0.91840 0.92615 0.94157 0.95149 0.95568 0.96556 0.97291 0.97824 0.99050 0.99978 1.00449 1.01215 1.01483 1.01890 1.02474 1.03721 1.04243 1.04391 1.04903 1.05715 1.08102 1.08440 1.08862 1.09818 1.10820 1.11304 1.12743 1.12974 1.14575 1.15028 1.16111 1.16391 1.16940 1.17538 1.19229 1.19561 1.20822 1.22415 1.22929 1.24135 1.24442 1.25919 1.27403 1.28352 1.29953 1.30641 1.31620 1.32696 1.33477 1.35031 1.36740 1.37908 1.38400 1.39812 1.40173 1.41500 1.42534 1.42861 1.43466 1.44049 1.44552 1.44596 1.45329 1.45852 1.47170 1.47491 1.47689 1.48445 1.48718 1.50277 1.50601 1.50654 1.51638 1.52081 1.52311 1.52513 1.52877 1.53986 1.54426 1.55076 1.56060 1.56100 1.56602 1.57146 1.57730 1.57948 1.58723 1.59553 1.59799 1.60021 1.61045 1.61663 1.62432 1.63755 1.63850 1.64149 1.64507 1.65363 1.66146 1.66757 1.67155 1.68704 1.69070 1.69611 1.70076 1.71076 1.71927 1.72144 1.72590 1.73511 1.73946 1.74695 1.76104 1.77535 1.78406 1.78636 1.79369 1.80103 1.80530 1.80976 1.81517 1.82846 1.83261 1.84638 1.84707 1.85063 1.85737 1.86206 1.87513 1.88238 1.89655 1.89938 1.91983 1.92184 1.92493 1.92946 1.93343 1.94079 1.94977 1.95387 1.95949 1.96276 1.96553 1.97560 1.98789 1.99375 1.99907 2.01077 2.01874 2.02736 2.03137 2.04194 2.05016 2.06234 2.06813 2.08443 2.08794 2.09311 2.10301 2.11903 2.13769 2.15334 2.15992 2.17867 2.18842 2.19419 2.20604 2.22074 2.23122 2.24237 2.25636 2.26636 2.27760 2.28244 2.28444 2.29094 2.30960 2.31518 2.32459 2.33163 2.33934 2.34984 2.38080 2.39694 2.40811 2.41971 2.42522 2.43033 2.44420 2.45846 2.47607 2.47800 2.49908 2.51887 2.52387 2.54651 2.56410 2.58713 2.59433 2.61646 2.63148 2.63529 2.64198 2.65826 2.66591 2.67460 2.68195 2.68430 2.68920 2.69516 2.70635 2.71094 2.71656 2.75167 2.75556 2.76121 2.76775 2.77145 2.78749 2.79147 2.79508 2.79799 2.80802 2.81226 2.82083 2.82719 2.84253 2.84889 2.85778 2.86352 2.87279 2.88116 2.89055 2.89672 2.91272 2.92261 2.92875 2.93447 2.93836 2.94652 2.95688 2.96245 2.96640 2.96964 2.98307 3.00164 3.01058 3.02332 3.04141 3.05689 3.06568 3.08545 3.10093 3.11612 3.12752 3.13963 3.16553 3.17123 3.17671 3.18651 3.19826 3.24372 3.25620 3.30084 3.30560 3.32327 3.34256 3.36303 3.37924 3.40133 3.41780 3.46014 3.47807 3.49969 3.50456 3.53146 3.56240 3.56749 3.61301 3.62634 3.63295 3.63627 3.65186 3.70238 3.71137 3.74389 3.74550 3.75100 3.75968 3.76547 3.77001 3.77580 3.78550 3.79782 3.82888 3.83521 3.83870 3.86381 3.87916 3.90862 3.91520 3.93789 3.94125 3.94800 3.97706 3.99115 3.99413 3.99991 4.01043 4.03697 4.03761 4.08070 4.09569 4.12636 4.12841 4.15344 4.15777 4.16345 4.16666 4.16993 4.19405 4.23490 4.39549 4.41639 4.44286 4.53198 4.67700 4.71623 4.79856 4.84198 4.84834 4.85734 4.93120 4.93862 4.94319 5.05627 5.08023 5.10956 5.28814 5.48377 5.76972 5.83344 6.30490 6.33553 6.35836 6.37334 6.38494 6.39661 6.41426 6.42404 6.47947 6.50132 6.51887 6.68127 6.74895 6.75251 6.82889 23.46873 23.59192 23.65862 23.86380 23.87423 23.88153 23.89604 23.90290 23.91230 23.92847 23.94283 23.95956 23.99623 24.00169 24.02980 24.06963 24.08806 24.09324 24.15650 24.19346 35.56050 35.66443 49.93049 50.03163 66.76508 66.77412 66.77704 66.82448 66.82877 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 F F F F F O O N N C 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 -0.177858 -0.068417 -0.134186 -0.070558 -0.189058 0.141315 -0.317620 -0.205547 -0.033182 0.100021 -0.437532 -0.255813 -0.425721 -0.109667 0.386296 -0.128579 -0.272369 -0.046757 -0.877641 -0.034898 0.593854 0.985152 -0.125877 -0.017220 -0.490713 -0.470738 -0.229851 -0.266427 -0.093738 0.177475 0.168352 0.169402 0.175660 0.167112 0.189445 0.176885 0.450837 0.220683 0.223637 0.180098 0.189808 0.153518 0.152118 0.159799 0.161853 0.156646 -0.00000 3.5716 0.8086 0.7437 3.7367 -134.8545 -169.7453 -169.7294 -1.0185 -1.0625 3.2135 23.2552 -11.6356 -11.6196 -1.0185 -1.0625 3.2135 -143.3512 31.4872 -20.9274 19.5109 51.7646 -0.4518 22.2816 10.3325 13.9878 -16.3517 -8312.6883 -3603.8575 -1946.8779 112.5188 3.2202 82.1451 -100.7883 15.0057 -44.2770 -2309.3813 -1976.3417 -927.9619 -79.4560 47.8643 -34.0521 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction CONF236 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1531.9630344 RMSD=7.542e-09 Dipole=-1.3583545,-0.1995698,0.5257149 Quadrupole=16.581269,-8.551985,-8.029284,-3.0624966,-3.3977419,-1.9773171 PG=C01 [X(C20H17F5N2O2)] 0 1.9679307717 1.240193199 1.9010869044 0 0.9157657603 -1.1521755764 -2.4599011265 0 2.846447213 -1.9405267605 -3.0594284813 0 1.6951617471 -2.9557822757 -1.5286244854 0 4.6437002952 1.4240853919 1.8729723883 0 -1.366511759 -1.4018451371 0.6437607552 0 1.1265755206 2.1644617385 -1.2356505307 0 0.028986182 -1.425521476 0.5913799676 0 -0.3304789923 0.7584985306 -0.1701552292 0 -3.3688559803 -2.5321197271 1.2062776604 0 -4.1778525264 -3.1524236172 2.3217231432 0 -4.1117707243 -1.6524406731 2.1826407928 0 -1.8743374002 -2.6024513037 1.2746215001 0 0.4918458003 -0.3125717475 0.1452969073 0 1.9740800583 -0.2136216305 0.0348487114 0 2.7292499799 -0.889421548 -0.9360460758 0 2.65538915 0.5617518901 0.9625221311 0 0.0012977944 1.9219768531 -0.823663704 0 -1.1365688699 2.9241758629 -1.0015142767 0 4.1196413074 -0.7910848882 -0.949340508 0 2.0484177912 -1.7280220137 -1.987780816 0 -2.5049069829 2.4884917077 -0.536736769 0 4.0390482401 0.6590125817 0.9441054421 0 4.7832555755 -0.0143755636 -0.00512232 0 -2.9242299213 2.7302100786 0.7773289713 0 -3.3553727457 1.7829827281 -1.3967446271 0 -4.1658847199 2.2777796122 1.2219262275 0 -4.597549932 1.3304007861 -0.9543827674 0 -5.0052659134 1.5760221149 0.3568143226 0 -3.7816397783 -2.6059858702 0.2054100991 0 -3.6364725374 -3.6118614407 3.1416856426 0 -5.0996496504 -3.654543295 2.0520901524 0 -3.5206076485 -1.0999770312 2.9050364548 0 -4.9883248966 -1.1286659586 1.8212158452 0 -1.4809392436 -3.4711015765 0.7375159271 0 -1.5221661704 -2.6313036545 2.3109645631 0 -1.3057189279 0.6237435874 0.0771806107 0 -1.1432391706 3.1719584969 -2.0664419247 0 -0.811959195 3.8258018442 -0.4732300031 0 4.6927041474 -1.3129428748 -1.7034425792 0 5.8621324059 0.0769816072 -0.0013850704 0 -2.2713933969 3.2714700494 1.4548499162 0 -3.0386598646 1.5843274188 -2.4157373904 0 -4.4762879582 2.4719101985 2.2428699047 0 -5.2452075777 0.7853429975 -1.6325027188 0 -5.9710052074 1.2235014005 0.7016604376 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=n-Octanol) 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 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9679,1.2402,1.9011;.9158,-1.1522,-2.4599;2.8464,-1.9405,-3.0594;1.6952,-2.9558,-1.5286;4.6437,1.4241,1.873;-1.3665,-1.4018,.6438;1.1266,2.1645,-1.2357;.029,-1.4255,.5914;-.3305,.7585,-.1702;-3.3689,-2.5321,1.2063;-4.1779,-3.1524,2.3217;-4.1118,-1.6524,2.1826;-1.8743,-2.6025,1.2746;.4918,-.3126,.1453;1.9741,-.2136,.0348;2.7292,-.8894,-.936;2.6554,.5618,.9625;.0013,1.922,-.8237;-1.1366,2.9242,-1.0015;4.1196,-.7911,-.9493;2.0484,-1.728,-1.9878;-2.5049,2.4885,-.5367;4.039,.659,.9441;4.7833,-.0144,-.0051;-2.9242,2.7302,.7773;-3.3554,1.783,-1.3967;-4.1659,2.2778,1.2219;-4.5976,1.3304,-.9544;-5.0053,1.576,.3568;-3.7816,-2.606,.2054;-3.6365,-3.6119,3.1417;-5.0996,-3.6545,2.0521;-3.5206,-1.1,2.905;-4.9883,-1.1287,1.8212;-1.4809,-3.4711,.7375;-1.5222,-2.6313,2.311;-1.3057,.6237,.0772;-1.1432,3.172,-2.0664;-.812,3.8258,-.4732;4.6927,-1.3129,-1.7034;5.8621,.077,-.0014;-2.2714,3.2715,1.4548;-3.0387,1.5843,-2.4157;-4.4763,2.4719,2.2429;-5.2452,.7853,-1.6325;-5.971,1.2235,.7017; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 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 CONF236 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 19 19 19 19 19 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 0 2 2 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 769 A 740 A 740 1180 769 106 106 2906.7375283846 46 46 46 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 -0.0496157827 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.084161 0.000000 5.957809 2.169899 0.000000 5.426190 2.174335 2.167848 0.000000 2.682228 6.269642 6.235328 6.280763 0.000000 4.436186 3.860550 5.634963 4.062982 6.754220 0.000000 3.376577 3.541654 4.809891 5.160041 4.752037 4.739854 0.000000 3.546953 3.189265 4.640228 3.100364 5.573000 1.396681 4.175012 0.000000 3.131256 3.232141 5.072031 4.443483 5.418472 2.530397 2.288017 2.340747 0.000000 6.572244 5.805437 7.561496 5.770915 8.960865 2.367135 6.944767 3.626016 4.685560 0.000000 7.565889 7.267040 8.931197 7.025393 9.948146 3.712643 8.310303 4.865570 6.025533 1.511116 0.000000 6.738648 6.861456 8.716598 7.013748 9.285428 3.157118 7.327601 4.441787 5.064232 1.509650 1.507866 0.000000 5.470046 4.882073 6.442666 4.552401 7.684780 1.448215 6.166880 2.339791 3.970751 1.497733 2.589416 2.594827 0.000000 2.769965 2.769783 4.297051 3.352095 4.820657 2.210990 2.906130 1.285257 1.386694 4.577892 5.882829 5.209540 3.481055 0.000000 2.365684 2.867872 3.649353 3.168862 3.631481 3.597527 2.826254 2.358351 2.509589 5.940930 7.191149 6.612170 4.696154 1.489634 0.000000 3.628249 2.383254 2.372195 2.385442 4.111936 4.419687 3.461868 3.148310 3.558675 6.668951 7.965068 7.556982 5.386515 2.551085 1.403433 0.000000 1.346769 4.204381 4.740674 4.415982 2.350728 4.486982 3.120563 3.314362 3.199543 6.776650 7.895297 7.223973 5.534258 2.472492 1.387791 2.390799 0.000000 3.428810 3.600547 5.292679 5.211399 5.391813 3.882271 1.222613 3.634400 1.375075 5.942859 7.287544 6.223477 5.328345 2.484498 3.031451 3.918968 3.476330 0.000000 4.571522 4.791201 6.615494 6.547553 6.627553 4.634033 2.398710 4.776578 2.455829 6.295126 7.564283 6.319501 6.022350 3.800453 4.538277 5.430687 4.880311 1.526687 0.000000 4.108635 3.560477 2.719322 3.301452 3.625888 5.745335 4.216121 4.416989 4.776181 7.984703 9.226277 8.849146 6.644911 3.819438 2.430129 1.393928 2.762141 4.933280 6.436896 0.000000 4.892859 1.355506 1.352937 1.357575 5.619314 4.323557 4.070249 3.289632 3.891747 6.339987 7.705010 7.439493 5.176476 2.996070 2.527838 1.507624 3.783618 4.343773 5.723618 2.499235 0.000000 5.244760 5.352945 7.390343 6.947268 7.618546 4.221876 3.712296 4.797162 2.802748 5.384333 6.541366 5.208104 5.440252 4.158323 5.262077 6.242287 5.708657 2.585407 1.509367 7.403412 6.373169 0.000000 2.354381 4.962112 4.920181 4.967388 1.346750 5.792877 3.937031 4.533243 4.510459 8.070261 9.162005 8.562280 6.761251 3.763604 2.419159 2.765536 1.387195 4.585141 5.975233 2.386297 4.272763 6.954368 0.000000 3.624035 4.719958 4.097569 4.528715 2.369786 6.337646 4.430896 4.995020 5.174442 8.617624 9.775634 9.305432 7.256681 4.304387 2.816516 2.418939 2.407504 5.223657 6.683727 1.391118 3.787724 7.724265 1.381423 0.000000 5.236050 6.348082 8.356866 7.680281 7.757575 4.417941 4.558638 5.101585 3.393069 5.298472 6.209839 4.753187 5.457733 4.618177 5.762887 6.928147 5.989045 3.431491 2.529355 8.062073 7.228339 1.400367 7.266699 8.218900 0.000000 6.285529 5.290376 7.422372 6.926845 8.648990 4.273448 4.501037 5.069618 3.421121 5.039446 6.233916 5.018593 5.344314 4.644387 5.868471 6.661578 6.571667 3.408075 2.526187 7.918449 6.471277 1.400232 7.837114 8.450111 2.410336 0.000000 6.257918 7.151477 9.235632 8.325117 8.874764 4.659442 5.836322 5.631072 4.353900 4.875513 5.540470 4.046299 5.391718 5.437233 6.731671 7.888656 7.038595 4.655797 3.812908 9.098476 8.060163 2.428197 8.367707 9.319160 1.394298 2.785532 0.000000 7.160124 6.231085 8.399005 7.635400 9.664544 4.523145 5.791406 5.602618 4.376069 4.593170 5.568189 4.355943 5.277468 5.459909 6.822676 7.655713 7.541251 4.638583 3.810608 8.971630 7.388555 2.427912 8.868249 9.524129 2.785371 1.394101 2.412505 0.000000 7.150037 7.101800 9.256686 8.305893 9.768540 4.710686 6.362522 5.865831 4.774900 4.502916 5.186876 3.815095 5.301389 5.816336 7.212334 8.220258 7.751210 5.155472 4.316178 9.516994 8.134389 2.807638 9.109634 9.923483 2.416546 2.416599 1.394791 1.394919 0.000000 7.122217 5.593127 7.418460 5.755396 9.487286 2.734035 6.994598 4.007910 4.834389 1.085165 2.221342 2.219837 2.186556 4.850365 6.235448 6.829436 7.214092 5.989329 6.247860 8.188868 6.290507 5.304199 8.507000 8.950877 5.434816 4.691657 5.003210 4.184013 4.359974 0.000000 7.516040 7.625661 9.125537 7.118185 9.774030 4.034417 8.672578 4.971894 6.402963 2.232323 1.084672 2.232713 2.758615 6.075086 7.258014 8.035048 7.858456 7.718856 8.132368 9.211437 7.885319 7.212873 9.054465 9.681742 6.805832 7.055545 6.217204 6.490563 6.045100 3.107181 0.000000 8.598368 7.924969 9.602392 7.712279 10.988968 4.581960 9.134327 5.779716 6.867190 2.229547 1.083760 2.236373 3.480516 6.787448 8.120767 8.824201 8.894095 8.086235 8.264990 10.109565 8.433677 7.153432 10.166130 10.731019 6.864586 6.671106 6.062470 5.843000 5.499244 2.499370 1.824809 0.000000 6.050485 6.961802 8.764745 7.092645 8.607669 3.137614 7.028383 4.249541 4.804962 2.227070 2.232658 1.084687 2.761501 4.933148 6.262204 7.338867 6.684134 5.953086 6.094144 8.563004 7.439633 5.074895 8.005479 8.865760 4.421893 5.181127 3.828640 4.686327 3.982288 3.102287 2.525666 3.121971 0.000000 7.348970 7.292928 9.266254 7.696024 9.964694 3.818188 7.588223 5.174363 5.405782 2.229464 2.236732 1.083197 3.488227 5.788522 7.245930 8.198823 7.875356 6.418578 6.263334 9.526017 8.023929 4.981078 9.244381 10.003046 4.499012 4.636755 3.555197 3.728761 3.075727 2.499878 3.120482 2.538849 1.824742 0.000000 5.953562 4.620075 5.956989 3.935551 7.922331 2.074538 6.515527 2.546690 4.476264 2.160013 3.143980 3.509585 1.094439 3.770798 4.800216 5.214554 5.781327 5.806858 6.636444 6.433854 4.787685 6.179723 6.897158 7.193094 6.367177 5.972769 6.363428 5.969104 6.167598 2.514912 3.232053 3.854455 3.805342 4.354672 0.000000 5.228505 5.558101 6.957232 5.019854 7.392965 2.077346 6.526383 2.610930 4.366558 2.154167 2.706354 2.771406 1.094926 3.758042 4.821787 5.625991 5.428247 5.734039 6.479549 6.770966 5.660760 5.940327 6.604664 7.209086 5.750100 6.049271 5.681052 5.984612 5.801058 3.088563 2.474244 3.729936 2.586823 3.809466 1.784013 0.000000 3.797819 3.811255 5.801231 4.939322 6.265860 2.104214 3.164395 2.499065 1.015099 3.935844 5.248482 4.181854 3.487911 2.027946 3.385270 4.426881 4.059316 2.050664 2.546406 5.700002 4.587494 2.300485 5.414733 6.122874 2.747178 2.778016 3.496688 3.521312 3.830363 4.071582 5.723981 6.049621 3.984183 4.435559 4.151446 3.953729 0.000000 5.399294 4.805460 6.560574 6.774583 7.215450 5.321159 2.618649 5.438286 3.175102 6.942663 8.274218 7.081081 6.711261 4.439284 5.059175 5.724402 5.515195 2.101646 1.093395 6.682181 5.848305 2.158996 6.498800 7.037407 3.384391 2.696532 4.555141 4.069432 4.830573 6.745896 8.908480 8.900372 6.972583 6.956575 7.218481 7.278951 3.333904 0.000000 4.477783 5.631355 7.302253 7.306805 6.406023 5.374336 2.664442 5.423742 3.119620 7.055610 8.236300 6.924850 6.745819 4.382764 4.933265 5.915040 4.973722 2.099700 1.094251 6.772223 6.428109 2.158357 5.964031 6.802390 2.688105 3.390419 4.064326 4.559521 4.830559 7.116702 8.738668 8.984269 6.558411 6.874101 7.426859 7.067556 3.286324 1.753734 0.000000 5.189945 3.855300 2.375126 3.422681 4.503828 6.498566 5.002844 5.198957 5.645725 8.656883 9.913245 9.629937 7.325144 4.697424 3.408971 2.150214 3.843501 5.766109 7.240601 1.081391 2.691726 8.222999 3.365321 2.139806 8.973238 8.628462 9.996283 9.687991 10.326732 8.782379 9.906335 10.746037 9.420293 10.304344 6.980673 7.515195 6.549996 7.369148 7.630297 0.000000 4.487457 5.658769 4.745137 5.375292 2.610073 7.406513 5.320384 6.052642 6.232286 9.668351 10.799407 10.355656 8.286164 5.386394 3.899066 3.409176 3.383389 6.199156 7.621587 2.165279 4.663499 8.724066 2.134560 1.082744 9.211199 9.477335 10.339300 10.577534 10.976146 10.012164 10.663487 11.760175 9.892842 11.068328 8.188747 8.198148 7.189104 7.932123 7.669406 2.489267 0.000000 4.721979 6.712071 8.586962 7.963250 7.169810 4.828721 4.473304 5.300854 3.566906 5.911672 6.756661 5.306747 5.890084 4.711239 5.673298 6.930789 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2.474234 4.955522 0.000000 8.045030 6.511233 8.656868 7.885147 10.511272 5.000945 6.531392 6.136016 5.127742 4.752360 5.681651 4.667203 5.593862 6.105716 7.476370 8.178133 8.318869 5.428810 4.674790 9.521146 7.722707 3.407443 9.635989 10.191074 3.869979 2.149963 3.397068 1.084617 2.154096 4.125659 6.687025 5.771482 5.207489 3.956967 6.156624 6.409793 4.297523 4.765541 5.499272 10.157260 11.248792 4.955416 2.474002 4.295842 0.000000 8.029048 7.941469 10.094768 9.011698 10.681020 5.300675 7.417158 6.559678 5.726415 4.596793 4.998872 3.731099 5.634615 6.666146 8.101502 9.101701 8.655671 6.203457 5.400451 10.421397 8.958556 3.892000 10.028888 10.848318 3.399814 3.399685 2.154214 2.154132 1.084363 4.438982 5.897839 5.135975 4.032104 2.784198 6.496251 6.102586 4.744953 5.896287 5.896447 11.221977 11.909321 4.295183 4.294999 2.483552 2.483361 0.000000 C20H17F5N2O2 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 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6263,-1.316,2.2734;-1.4636,.9401,-2.2799;-3.5194,1.563,-2.587;-2.2212,2.7259,-1.2977;-4.2508,-1.6876,2.6835;1.2554,1.4918,.4047;-1.2239,-2.323,-.9243;-.1285,1.4154,.5772;.2717,-.7709,-.1567;3.2292,2.7841,.5977;4.1548,3.5103,1.546;4.1823,2.0046,1.4711;1.7634,2.7529,.9037;-.5697,.2534,.2502;-2.0388,.0461,.3837;-2.9876,.6219,-.4754;-2.5034,-.7313,1.4352;-.0695,-1.9837,-.7077;1.0991,-2.9111,-1.0322;-4.3509,.4261,-.2609;-2.5479,1.4566,-1.6514;2.4864,-2.3598,-.8094;-3.861,-.9258,1.6435;-4.7954,-.3507,.8042;3.1257,-2.5106,.4274;3.1336,-1.637,-1.8191;4.3838,-1.9524,.6501;4.3919,-1.0787,-1.5987;5.0196,-1.2344,-.3627;3.4715,2.8403,-.4586;3.7165,3.9682,2.4263;4.9812,4.0626,1.1142;3.7569,1.4461,2.298;5.0281,1.5272,.9913;1.2248,3.5661,.4075;1.5786,2.8049,1.9816;1.2606,-.5571,-.0747;.956,-3.2067,-2.0751;.9321,-3.8078,-.4278;-5.0743,.8712,-.9302;-5.8499,-.517,.985;2.6316,-3.0643,1.2195;2.6453,-1.5083,-2.7799;4.8658,-2.077,1.6136;4.8805,-.5216,-2.3907;5.9979,-.7997,-.1905; 0.2270924 0.1108536 0.0986298 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= 740 RedAO= T EigKep= 1.22D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 6.94D-07 NBFU= 737 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= 763 763 763 763 763 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.96303435606 -1531.96303436 1 1.526297744994e+03 -9.408943635062e+03 3.443993854786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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 4.4751 277.05 0.0834 0.000 106 107 0.67239 106 108 0.13287 -1531.79857823 2 Singlet-A 4.6230 268.19 0.0008 0.000 102 107 -0.10365 105 107 0.53291 105 108 -0.24790 105 109 0.13079 106 108 0.24914 3 Singlet-A 4.8635 254.93 0.0687 0.000 102 107 -0.10541 103 107 -0.17008 105 107 -0.28795 106 108 0.56906 106 109 0.13661 4 Singlet-A 4.9527 250.34 0.0255 0.000 102 108 -0.13700 103 108 0.13041 105 107 0.27337 105 108 0.53549 105 109 -0.14422 106 107 -0.12356 106 108 0.17989 106 109 0.10222 5 Singlet-A 5.0765 244.23 0.0527 0.000 102 108 -0.11328 102 109 -0.17430 103 107 0.51431 105 107 -0.21129 106 108 0.15451 106 109 -0.27161 6 Singlet-A 5.1056 242.84 0.0208 0.000 103 107 0.11705 104 107 0.65597 104 108 -0.14158 7 Singlet-A 5.2182 237.60 0.0037 0.000 102 107 0.23615 102 108 -0.18155 103 108 0.22933 104 110 0.32572 105 109 0.20466 105 111 -0.32364 106 110 0.19295 106 111 0.13179 8 Singlet-A 5.2658 235.45 0.0960 0.000 103 107 0.21243 104 107 -0.15498 104 110 -0.10923 105 108 -0.10182 105 109 0.11319 105 111 0.11728 106 109 0.56937 106 110 -0.10800 9 Singlet-A 5.3539 231.58 0.0373 0.000 102 107 0.32918 102 108 -0.14864 103 107 -0.13707 103 108 0.25310 104 108 0.14652 104 110 -0.17573 105 108 -0.25280 105 109 -0.20616 105 111 0.21105 106 108 0.13365 106 110 -0.14329 10 Singlet-A 5.4308 228.30 0.0140 0.000 104 107 0.13284 104 108 0.60143 104 109 -0.14611 105 108 0.13958 105 109 0.21200 PT54356S Tue Oct 8 08:53:24 2024 -24.72501 -24.72405 -24.72022 -24.72021 -24.71742 -19.17619 -19.11562 -14.37341 -14.37099 -10.44440 -10.30239 -10.29153 -10.28977 -10.27538 -10.23419 -10.22756 -10.22154 -10.20841 -10.20635 -10.19073 -10.18820 -10.17891 -10.17851 -10.17834 -10.17785 -10.17768 -10.17691 -10.17113 -10.16807 -1.32939 -1.26585 -1.25164 -1.24251 -1.23842 -1.10614 -1.06760 -0.97270 -0.91080 -0.88422 -0.86623 -0.85587 -0.81306 -0.79620 -0.79032 -0.75197 -0.73234 -0.72027 -0.70763 -0.67362 -0.65910 -0.64739 -0.61801 -0.61212 -0.60878 -0.60787 -0.60111 -0.59669 -0.59415 -0.57439 -0.57163 -0.56069 -0.54425 -0.53287 -0.52538 -0.51351 -0.50563 -0.49060 -0.48941 -0.48584 -0.48314 -0.48143 -0.47816 -0.47029 -0.46910 -0.45745 -0.45529 -0.45101 -0.44745 -0.44264 -0.44176 -0.43680 -0.43315 -0.43025 -0.42623 -0.42444 -0.41610 -0.40537 -0.39453 -0.38757 -0.38598 -0.37411 -0.37347 -0.36411 -0.35920 -0.35227 -0.34472 -0.32378 -0.30962 -0.30102 -0.29827 -0.29228 -0.28088 -0.27552 -0.26359 -0.25373 -0.24852 -0.05820 -0.04577 -0.03333 -0.02347 -0.01838 -0.00204 0.00712 0.01354 0.01731 0.02037 0.02375 0.02969 0.03198 0.03609 0.03883 0.04051 0.04683 0.04787 0.05220 0.05369 0.05942 0.06279 0.06594 0.06912 0.07510 0.07619 0.07744 0.08056 0.08348 0.08884 0.08957 0.09214 0.09364 0.09862 0.10151 0.10382 0.10583 0.11044 0.11207 0.11646 0.11860 0.11998 0.12340 0.12731 0.12906 0.12965 0.13360 0.13965 0.14044 0.14455 0.14810 0.15001 0.15054 0.15668 0.15837 0.16095 0.16333 0.16417 0.16852 0.17084 0.17199 0.17514 0.17814 0.17987 0.18188 0.18430 0.18721 0.18794 0.19073 0.19536 0.19752 0.20117 0.20284 0.20391 0.20660 0.20770 0.21041 0.21409 0.21580 0.21675 0.21981 0.22198 0.22444 0.22575 0.22772 0.22914 0.23194 0.23421 0.23589 0.23791 0.24008 0.24356 0.24520 0.24634 0.24860 0.25216 0.25475 0.25690 0.26018 0.26215 0.26671 0.27090 0.27508 0.27696 0.28278 0.28438 0.28692 0.28814 0.28832 0.29216 0.29836 0.30001 0.30605 0.30824 0.31342 0.31522 0.31645 0.32107 0.32347 0.32615 0.32861 0.33202 0.33502 0.33778 0.34155 0.34486 0.34771 0.35151 0.35540 0.35664 0.35966 0.36266 0.36789 0.36847 0.36957 0.37335 0.37373 0.37955 0.38078 0.38389 0.38950 0.39200 0.39284 0.39768 0.39874 0.41188 0.42074 0.42568 0.42721 0.43111 0.43290 0.44006 0.45028 0.45783 0.46441 0.46862 0.47327 0.47567 0.48667 0.49535 0.50194 0.50229 0.50647 0.51185 0.51733 0.52646 0.52842 0.53459 0.53930 0.54265 0.54471 0.55300 0.55401 0.55721 0.56165 0.56314 0.57169 0.57639 0.58129 0.58735 0.59075 0.59267 0.59393 0.60527 0.60769 0.61597 0.61852 0.62417 0.62507 0.63611 0.64269 0.64472 0.65174 0.65255 0.66468 0.66728 0.67284 0.67882 0.68231 0.68508 0.68905 0.69223 0.69725 0.69908 0.70108 0.70554 0.70755 0.71311 0.71615 0.71929 0.72231 0.72706 0.73064 0.73177 0.73935 0.74320 0.74433 0.74980 0.75211 0.75639 0.76385 0.76767 0.76983 0.77501 0.78030 0.78384 0.79545 0.79748 0.80174 0.81526 0.81998 0.83205 0.84373 0.84628 0.84971 0.85181 0.86020 0.86209 0.86458 0.87599 0.87696 0.88132 0.89544 0.90626 0.91061 0.91840 0.92615 0.94157 0.95149 0.95568 0.96556 0.97291 0.97824 0.99050 0.99978 1.00449 1.01215 1.01483 1.01890 1.02474 1.03721 1.04243 1.04391 1.04903 1.05715 1.08102 1.08440 1.08862 1.09818 1.10820 1.11304 1.12743 1.12974 1.14575 1.15028 1.16111 1.16391 1.16940 1.17538 1.19229 1.19561 1.20822 1.22415 1.22929 1.24135 1.24442 1.25919 1.27403 1.28352 1.29953 1.30641 1.31620 1.32696 1.33477 1.35031 1.36740 1.37908 1.38400 1.39812 1.40173 1.41500 1.42534 1.42861 1.43466 1.44049 1.44552 1.44596 1.45329 1.45852 1.47170 1.47491 1.47689 1.48445 1.48718 1.50277 1.50601 1.50654 1.51638 1.52081 1.52311 1.52513 1.52877 1.53986 1.54426 1.55076 1.56060 1.56100 1.56602 1.57146 1.57730 1.57948 1.58723 1.59553 1.59799 1.60021 1.61045 1.61663 1.62432 1.63755 1.63850 1.64149 1.64507 1.65363 1.66146 1.66757 1.67155 1.68704 1.69070 1.69611 1.70076 1.71076 1.71927 1.72144 1.72590 1.73511 1.73946 1.74695 1.76104 1.77535 1.78406 1.78636 1.79369 1.80103 1.80530 1.80976 1.81517 1.82846 1.83261 1.84638 1.84707 1.85063 1.85737 1.86206 1.87513 1.88238 1.89655 1.89938 1.91983 1.92184 1.92493 1.92946 1.93343 1.94079 1.94977 1.95387 1.95949 1.96276 1.96553 1.97560 1.98789 1.99375 1.99907 2.01077 2.01874 2.02736 2.03137 2.04194 2.05016 2.06234 2.06813 2.08443 2.08794 2.09311 2.10301 2.11903 2.13769 2.15334 2.15992 2.17867 2.18842 2.19419 2.20604 2.22074 2.23122 2.24237 2.25636 2.26636 2.27760 2.28244 2.28444 2.29094 2.30960 2.31518 2.32459 2.33163 2.33934 2.34984 2.38080 2.39694 2.40811 2.41971 2.42522 2.43033 2.44420 2.45846 2.47607 2.47800 2.49908 2.51887 2.52387 2.54651 2.56410 2.58713 2.59433 2.61646 2.63148 2.63529 2.64198 2.65826 2.66591 2.67460 2.68195 2.68430 2.68920 2.69516 2.70635 2.71094 2.71656 2.75167 2.75556 2.76121 2.76775 2.77145 2.78749 2.79147 2.79508 2.79799 2.80802 2.81226 2.82083 2.82719 2.84253 2.84889 2.85778 2.86352 2.87279 2.88116 2.89055 2.89672 2.91272 2.92261 2.92875 2.93447 2.93836 2.94652 2.95688 2.96245 2.96640 2.96964 2.98307 3.00164 3.01058 3.02332 3.04141 3.05689 3.06568 3.08545 3.10093 3.11612 3.12752 3.13963 3.16553 3.17123 3.17671 3.18651 3.19826 3.24372 3.25620 3.30084 3.30560 3.32327 3.34256 3.36303 3.37924 3.40133 3.41780 3.46014 3.47807 3.49969 3.50456 3.53146 3.56240 3.56749 3.61301 3.62634 3.63295 3.63627 3.65186 3.70238 3.71137 3.74389 3.74550 3.75100 3.75968 3.76547 3.77001 3.77580 3.78550 3.79782 3.82888 3.83521 3.83870 3.86381 3.87916 3.90862 3.91520 3.93789 3.94125 3.94800 3.97706 3.99115 3.99413 3.99991 4.01043 4.03697 4.03761 4.08070 4.09569 4.12636 4.12841 4.15344 4.15777 4.16345 4.16666 4.16993 4.19405 4.23490 4.39549 4.41639 4.44286 4.53198 4.67700 4.71623 4.79856 4.84198 4.84834 4.85734 4.93120 4.93862 4.94319 5.05627 5.08023 5.10956 5.28814 5.48377 5.76972 5.83344 6.30490 6.33553 6.35836 6.37334 6.38494 6.39661 6.41426 6.42404 6.47947 6.50132 6.51887 6.68127 6.74895 6.75251 6.82889 23.46873 23.59192 23.65862 23.86380 23.87423 23.88153 23.89604 23.90290 23.91230 23.92847 23.94283 23.95956 23.99623 24.00169 24.02980 24.06963 24.08806 24.09324 24.15650 24.19346 35.56050 35.66443 49.93049 50.03163 66.76508 66.77412 66.77704 66.82448 66.82877 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 F F F F F O O N N C 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 -0.177858 -0.068417 -0.134186 -0.070558 -0.189058 0.141315 -0.317620 -0.205547 -0.033182 0.100021 -0.437532 -0.255813 -0.425721 -0.109667 0.386296 -0.128579 -0.272369 -0.046757 -0.877641 -0.034898 0.593854 0.985152 -0.125877 -0.017220 -0.490713 -0.470738 -0.229851 -0.266427 -0.093738 0.177475 0.168352 0.169402 0.175660 0.167112 0.189445 0.176885 0.450837 0.220683 0.223637 0.180098 0.189808 0.153518 0.152118 0.159799 0.161853 0.156646 -0.00000 3.5716 0.8086 0.7437 3.7367 -134.8545 -169.7453 -169.7294 -1.0185 -1.0625 3.2135 23.2552 -11.6356 -11.6196 -1.0185 -1.0625 3.2135 -143.3512 31.4872 -20.9274 19.5109 51.7646 -0.4518 22.2816 10.3325 13.9878 -16.3517 -8312.6883 -3603.8575 -1946.8779 112.5188 3.2202 82.1451 -100.7883 15.0057 -44.2770 -2309.3813 -1976.3417 -927.9619 -79.4560 47.8643 -34.0521 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum CONF236 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1531.9630344 RMSD=6.280e-09 PG=C01 [X(C20H17F5N2O2)] 0 1.9679307717 1.240193199 1.9010869044 0 0.9157657603 -1.1521755764 -2.4599011265 0 2.846447213 -1.9405267605 -3.0594284813 0 1.6951617471 -2.9557822757 -1.5286244854 0 4.6437002952 1.4240853919 1.8729723883 0 -1.366511759 -1.4018451371 0.6437607552 0 1.1265755206 2.1644617385 -1.2356505307 0 0.028986182 -1.425521476 0.5913799676 0 -0.3304789923 0.7584985306 -0.1701552292 0 -3.3688559803 -2.5321197271 1.2062776604 0 -4.1778525264 -3.1524236172 2.3217231432 0 -4.1117707243 -1.6524406731 2.1826407928 0 -1.8743374002 -2.6024513037 1.2746215001 0 0.4918458003 -0.3125717475 0.1452969073 0 1.9740800583 -0.2136216305 0.0348487114 0 2.7292499799 -0.889421548 -0.9360460758 0 2.65538915 0.5617518901 0.9625221311 0 0.0012977944 1.9219768531 -0.823663704 0 -1.1365688699 2.9241758629 -1.0015142767 0 4.1196413074 -0.7910848882 -0.949340508 0 2.0484177912 -1.7280220137 -1.987780816 0 -2.5049069829 2.4884917077 -0.536736769 0 4.0390482401 0.6590125817 0.9441054421 0 4.7832555755 -0.0143755636 -0.00512232 0 -2.9242299213 2.7302100786 0.7773289713 0 -3.3553727457 1.7829827281 -1.3967446271 0 -4.1658847199 2.2777796122 1.2219262275 0 -4.597549932 1.3304007861 -0.9543827674 0 -5.0052659134 1.5760221149 0.3568143226 0 -3.7816397783 -2.6059858702 0.2054100991 0 -3.6364725374 -3.6118614407 3.1416856426 0 -5.0996496504 -3.654543295 2.0520901524 0 -3.5206076485 -1.0999770312 2.9050364548 0 -4.9883248966 -1.1286659586 1.8212158452 0 -1.4809392436 -3.4711015765 0.7375159271 0 -1.5221661704 -2.6313036545 2.3109645631 0 -1.3057189279 0.6237435874 0.0771806107 0 -1.1432391706 3.1719584969 -2.0664419247 0 -0.811959195 3.8258018442 -0.4732300031 0 4.6927041474 -1.3129428748 -1.7034425792 0 5.8621324059 0.0769816072 -0.0013850704 0 -2.2713933969 3.2714700494 1.4548499162 0 -3.0386598646 1.5843274188 -2.4157373904 0 -4.4762879582 2.4719101985 2.2428699047 0 -5.2452075777 0.7853429975 -1.6325027188 0 -5.9710052074 1.2235014005 0.7016604376 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=n-Octanol) 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 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9679,1.2402,1.9011;.9158,-1.1522,-2.4599;2.8464,-1.9405,-3.0594;1.6952,-2.9558,-1.5286;4.6437,1.4241,1.873;-1.3665,-1.4018,.6438;1.1266,2.1645,-1.2357;.029,-1.4255,.5914;-.3305,.7585,-.1702;-3.3689,-2.5321,1.2063;-4.1779,-3.1524,2.3217;-4.1118,-1.6524,2.1826;-1.8743,-2.6025,1.2746;.4918,-.3126,.1453;1.9741,-.2136,.0348;2.7292,-.8894,-.936;2.6554,.5618,.9625;.0013,1.922,-.8237;-1.1366,2.9242,-1.0015;4.1196,-.7911,-.9493;2.0484,-1.728,-1.9878;-2.5049,2.4885,-.5367;4.039,.659,.9441;4.7833,-.0144,-.0051;-2.9242,2.7302,.7773;-3.3554,1.783,-1.3967;-4.1659,2.2778,1.2219;-4.5976,1.3304,-.9544;-5.0053,1.576,.3568;-3.7816,-2.606,.2054;-3.6365,-3.6119,3.1417;-5.0996,-3.6545,2.0521;-3.5206,-1.1,2.905;-4.9883,-1.1287,1.8212;-1.4809,-3.4711,.7375;-1.5222,-2.6313,2.311;-1.3057,.6237,.0772;-1.1432,3.172,-2.0664;-.812,3.8258,-.4732;4.6927,-1.3129,-1.7034;5.8621,.077,-.0014;-2.2714,3.2715,1.4548;-3.0387,1.5843,-2.4157;-4.4763,2.4719,2.2429;-5.2452,.7853,-1.6325;-5.971,1.2235,.7017; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check scrf=(smd, 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 CONF236 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 19 19 19 19 19 16 16 14 14 12 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 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 1 0 0 2 2 0 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 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1458 A 1284 A 1284 1869 1458 106 106 2906.7375283846 46 46 46 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 -0.0496157827 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.084161 0.000000 5.957809 2.169899 0.000000 5.426190 2.174335 2.167848 0.000000 2.682228 6.269642 6.235328 6.280763 0.000000 4.436186 3.860550 5.634963 4.062982 6.754220 0.000000 3.376577 3.541654 4.809891 5.160041 4.752037 4.739854 0.000000 3.546953 3.189265 4.640228 3.100364 5.573000 1.396681 4.175012 0.000000 3.131256 3.232141 5.072031 4.443483 5.418472 2.530397 2.288017 2.340747 0.000000 6.572244 5.805437 7.561496 5.770915 8.960865 2.367135 6.944767 3.626016 4.685560 0.000000 7.565889 7.267040 8.931197 7.025393 9.948146 3.712643 8.310303 4.865570 6.025533 1.511116 0.000000 6.738648 6.861456 8.716598 7.013748 9.285428 3.157118 7.327601 4.441787 5.064232 1.509650 1.507866 0.000000 5.470046 4.882073 6.442666 4.552401 7.684780 1.448215 6.166880 2.339791 3.970751 1.497733 2.589416 2.594827 0.000000 2.769965 2.769783 4.297051 3.352095 4.820657 2.210990 2.906130 1.285257 1.386694 4.577892 5.882829 5.209540 3.481055 0.000000 2.365684 2.867872 3.649353 3.168862 3.631481 3.597527 2.826254 2.358351 2.509589 5.940930 7.191149 6.612170 4.696154 1.489634 0.000000 3.628249 2.383254 2.372195 2.385442 4.111936 4.419687 3.461868 3.148310 3.558675 6.668951 7.965068 7.556982 5.386515 2.551085 1.403433 0.000000 1.346769 4.204381 4.740674 4.415982 2.350728 4.486982 3.120563 3.314362 3.199543 6.776650 7.895297 7.223973 5.534258 2.472492 1.387791 2.390799 0.000000 3.428810 3.600547 5.292679 5.211399 5.391813 3.882271 1.222613 3.634400 1.375075 5.942859 7.287544 6.223477 5.328345 2.484498 3.031451 3.918968 3.476330 0.000000 4.571522 4.791201 6.615494 6.547553 6.627553 4.634033 2.398710 4.776578 2.455829 6.295126 7.564283 6.319501 6.022350 3.800453 4.538277 5.430687 4.880311 1.526687 0.000000 4.108635 3.560477 2.719322 3.301452 3.625888 5.745335 4.216121 4.416989 4.776181 7.984703 9.226277 8.849146 6.644911 3.819438 2.430129 1.393928 2.762141 4.933280 6.436896 0.000000 4.892859 1.355506 1.352937 1.357575 5.619314 4.323557 4.070249 3.289632 3.891747 6.339987 7.705010 7.439493 5.176476 2.996070 2.527838 1.507624 3.783618 4.343773 5.723618 2.499235 0.000000 5.244760 5.352945 7.390343 6.947268 7.618546 4.221876 3.712296 4.797162 2.802748 5.384333 6.541366 5.208104 5.440252 4.158323 5.262077 6.242287 5.708657 2.585407 1.509367 7.403412 6.373169 0.000000 2.354381 4.962112 4.920181 4.967388 1.346750 5.792877 3.937031 4.533243 4.510459 8.070261 9.162005 8.562280 6.761251 3.763604 2.419159 2.765536 1.387195 4.585141 5.975233 2.386297 4.272763 6.954368 0.000000 3.624035 4.719958 4.097569 4.528715 2.369786 6.337646 4.430896 4.995020 5.174442 8.617624 9.775634 9.305432 7.256681 4.304387 2.816516 2.418939 2.407504 5.223657 6.683727 1.391118 3.787724 7.724265 1.381423 0.000000 5.236050 6.348082 8.356866 7.680281 7.757575 4.417941 4.558638 5.101585 3.393069 5.298472 6.209839 4.753187 5.457733 4.618177 5.762887 6.928147 5.989045 3.431491 2.529355 8.062073 7.228339 1.400367 7.266699 8.218900 0.000000 6.285529 5.290376 7.422372 6.926845 8.648990 4.273448 4.501037 5.069618 3.421121 5.039446 6.233916 5.018593 5.344314 4.644387 5.868471 6.661578 6.571667 3.408075 2.526187 7.918449 6.471277 1.400232 7.837114 8.450111 2.410336 0.000000 6.257918 7.151477 9.235632 8.325117 8.874764 4.659442 5.836322 5.631072 4.353900 4.875513 5.540470 4.046299 5.391718 5.437233 6.731671 7.888656 7.038595 4.655797 3.812908 9.098476 8.060163 2.428197 8.367707 9.319160 1.394298 2.785532 0.000000 7.160124 6.231085 8.399005 7.635400 9.664544 4.523145 5.791406 5.602618 4.376069 4.593170 5.568189 4.355943 5.277468 5.459909 6.822676 7.655713 7.541251 4.638583 3.810608 8.971630 7.388555 2.427912 8.868249 9.524129 2.785371 1.394101 2.412505 0.000000 7.150037 7.101800 9.256686 8.305893 9.768540 4.710686 6.362522 5.865831 4.774900 4.502916 5.186876 3.815095 5.301389 5.816336 7.212334 8.220258 7.751210 5.155472 4.316178 9.516994 8.134389 2.807638 9.109634 9.923483 2.416546 2.416599 1.394791 1.394919 0.000000 7.122217 5.593127 7.418460 5.755396 9.487286 2.734035 6.994598 4.007910 4.834389 1.085165 2.221342 2.219837 2.186556 4.850365 6.235448 6.829436 7.214092 5.989329 6.247860 8.188868 6.290507 5.304199 8.507000 8.950877 5.434816 4.691657 5.003210 4.184013 4.359974 0.000000 7.516040 7.625661 9.125537 7.118185 9.774030 4.034417 8.672578 4.971894 6.402963 2.232323 1.084672 2.232713 2.758615 6.075086 7.258014 8.035048 7.858456 7.718856 8.132368 9.211437 7.885319 7.212873 9.054465 9.681742 6.805832 7.055545 6.217204 6.490563 6.045100 3.107181 0.000000 8.598368 7.924969 9.602392 7.712279 10.988968 4.581960 9.134327 5.779716 6.867190 2.229547 1.083760 2.236373 3.480516 6.787448 8.120767 8.824201 8.894095 8.086235 8.264990 10.109565 8.433677 7.153432 10.166130 10.731019 6.864586 6.671106 6.062470 5.843000 5.499244 2.499370 1.824809 0.000000 6.050485 6.961802 8.764745 7.092645 8.607669 3.137614 7.028383 4.249541 4.804962 2.227070 2.232658 1.084687 2.761501 4.933148 6.262204 7.338867 6.684134 5.953086 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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;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6263,-1.316,2.2734;-1.4636,.9401,-2.2799;-3.5194,1.563,-2.587;-2.2212,2.7259,-1.2977;-4.2508,-1.6876,2.6835;1.2554,1.4918,.4047;-1.2239,-2.323,-.9243;-.1285,1.4154,.5772;.2717,-.7709,-.1567;3.2292,2.7841,.5977;4.1548,3.5103,1.546;4.1823,2.0046,1.4711;1.7634,2.7529,.9037;-.5697,.2534,.2502;-2.0388,.0461,.3837;-2.9876,.6219,-.4754;-2.5034,-.7313,1.4352;-.0695,-1.9837,-.7077;1.0991,-2.9111,-1.0322;-4.3509,.4261,-.2609;-2.5479,1.4566,-1.6514;2.4864,-2.3598,-.8094;-3.861,-.9258,1.6435;-4.7954,-.3507,.8042;3.1257,-2.5106,.4274;3.1336,-1.637,-1.8191;4.3838,-1.9524,.6501;4.3919,-1.0787,-1.5987;5.0196,-1.2344,-.3627;3.4715,2.8403,-.4586;3.7165,3.9682,2.4263;4.9812,4.0626,1.1142;3.7569,1.4461,2.298;5.0281,1.5272,.9913;1.2248,3.5661,.4075;1.5786,2.8049,1.9816;1.2606,-.5571,-.0747;.956,-3.2067,-2.0751;.9321,-3.8078,-.4278;-5.0743,.8712,-.9302;-5.8499,-.517,.985;2.6316,-3.0643,1.2195;2.6453,-1.5083,-2.7799;4.8658,-2.077,1.6136;4.8805,-.5216,-2.3907;5.9979,-.7997,-.1905; 0.2270924 0.1108536 0.0986298 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= 1284 RedAO= T EigKep= 1.47D-06 NBF= 1284 NBsUse= 1279 1.00D-06 EigRej= 7.29D-07 NBFU= 1279 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= 1426 1426 1426 1426 1426 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.96794375507 -1532.06335001088 -0.095406255804 -1532.06337570094 -0.000025690068 -1532.06400396321 -0.000628262264 -1532.06406008776 -0.000056124557 -1532.06406443385 -0.000004346089 -1532.06406596458 -0.000001530730 -1532.06406602468 -0.000000060094 -1532.06406603432 -0.000000009643 -1532.06406603454 -0.000000000220 -1532.06406603453 0.000000000010 -1532.06406603 11 1.525796443338e+03 -9.409112520718e+03 3.444563010420e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411301380 LenY= 1409174158 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. 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1.27153 1.27832 1.28169 1.28658 1.28852 1.29343 1.29553 1.29998 1.30693 1.30833 1.31136 1.31440 1.31901 1.32026 1.32176 1.33056 1.33431 1.33465 1.34151 1.34284 1.34955 1.35212 1.35266 1.35819 1.36191 1.36391 1.37044 1.37397 1.37649 1.37795 1.38058 1.38734 1.38985 1.39394 1.39506 1.40538 1.40929 1.41039 1.41421 1.41719 1.41914 1.42277 1.42641 1.42935 1.43332 1.43715 1.43801 1.44279 1.44908 1.44985 1.45170 1.45635 1.46157 1.46762 1.47166 1.47314 1.47727 1.48089 1.48517 1.49072 1.49488 1.49891 1.50369 1.50537 1.51087 1.51391 1.51713 1.52382 1.52870 1.53190 1.53779 1.54039 1.54330 1.54753 1.54878 1.55412 1.56159 1.56418 1.56786 1.56923 1.57480 1.57822 1.58925 1.59371 1.59779 1.60254 1.60343 1.61428 1.62139 1.62690 1.63127 1.63787 1.64222 1.64341 1.65071 1.65776 1.66192 1.66848 1.67361 1.68641 1.68724 1.68861 1.70531 1.70601 1.71213 1.71889 1.72887 1.73714 1.74494 1.75248 1.75782 1.76823 1.77061 1.77460 1.78332 1.78630 1.79221 1.79512 1.79783 1.80304 1.81674 1.82112 1.83481 1.83651 1.84086 1.84744 1.86249 1.87231 1.87904 1.88305 1.88784 1.89058 1.89585 1.90287 1.91110 1.91303 1.92761 1.93225 1.93948 1.94082 1.94935 1.95764 1.96455 1.97466 1.98525 1.99239 2.00109 2.00254 2.01522 2.02909 2.03236 2.03643 2.04557 2.05082 2.05617 2.06500 2.07425 2.07917 2.08339 2.08891 2.10120 2.11037 2.12362 2.12571 2.13824 2.14318 2.15854 2.16570 2.17143 2.18058 2.19271 2.19898 2.20187 2.20421 2.22072 2.22445 2.23395 2.24129 2.24462 2.25276 2.25766 2.26460 2.26523 2.27485 2.29511 2.31256 2.32442 2.33512 2.34070 2.34587 2.35147 2.36209 2.36299 2.37917 2.38699 2.39068 2.39489 2.39636 2.40179 2.41201 2.41524 2.42323 2.43142 2.44951 2.46027 2.47916 2.49768 2.50759 2.50977 2.52977 2.54224 2.54415 2.55510 2.56835 2.57836 2.60150 2.61047 2.61816 2.63039 2.64380 2.66365 2.67272 2.68516 2.69150 2.70927 2.71495 2.73295 2.73859 2.74540 2.75442 2.76366 2.77674 2.78059 2.79036 2.79325 2.81095 2.81474 2.81923 2.82493 2.82610 2.83303 2.83781 2.84562 2.85488 2.85768 2.86704 2.88327 2.88576 2.88879 2.89338 2.89732 2.90134 2.90845 2.91341 2.92208 2.92503 2.92917 2.93710 2.94221 2.94786 2.94966 2.95369 2.96406 2.97482 2.97585 2.97784 2.99363 2.99661 3.00195 3.00586 3.01064 3.02548 3.02866 3.03410 3.03776 3.04260 3.06315 3.06702 3.07076 3.07629 3.08013 3.09303 3.09477 3.10813 3.11518 3.12013 3.12316 3.13269 3.14420 3.14949 3.15692 3.16392 3.17601 3.18037 3.18758 3.19321 3.20030 3.20693 3.21149 3.21433 3.23044 3.23582 3.24411 3.24757 3.25317 3.25716 3.26720 3.27571 3.28448 3.28947 3.29813 3.29979 3.30277 3.30731 3.31411 3.31595 3.32321 3.33281 3.34022 3.34759 3.35533 3.36163 3.37034 3.38076 3.38685 3.39184 3.39541 3.39930 3.40200 3.40889 3.41335 3.42498 3.43333 3.43839 3.44391 3.44712 3.45711 3.46702 3.46784 3.47793 3.48971 3.49781 3.50673 3.50822 3.51465 3.52596 3.52752 3.53390 3.54060 3.54409 3.54720 3.55313 3.57670 3.58029 3.58465 3.59783 3.60357 3.60589 3.61073 3.62463 3.62660 3.63257 3.64271 3.65355 3.66017 3.66885 3.67802 3.68715 3.69719 3.71076 3.72136 3.72866 3.73265 3.74312 3.75692 3.76429 3.77940 3.78140 3.78859 3.79718 3.80278 3.80834 3.81583 3.82039 3.83561 3.84374 3.85287 3.85721 3.86427 3.88488 3.89711 3.91195 3.91884 3.92640 3.93926 3.96253 3.96992 3.97418 3.98268 3.98694 4.00378 4.01630 4.02005 4.03079 4.05784 4.07573 4.09493 4.11024 4.11645 4.12491 4.13822 4.14196 4.15576 4.16700 4.17882 4.18736 4.19305 4.20133 4.20472 4.20765 4.22540 4.23239 4.24477 4.24972 4.25792 4.26941 4.29437 4.30213 4.30763 4.31501 4.32668 4.33505 4.33795 4.34259 4.34578 4.35222 4.35820 4.36499 4.37267 4.37813 4.37883 4.38735 4.39670 4.40410 4.40906 4.41920 4.43321 4.43526 4.44045 4.44718 4.46000 4.47891 4.47936 4.48574 4.50215 4.50616 4.52204 4.52576 4.53646 4.54115 4.55306 4.55548 4.56224 4.56588 4.57943 4.58166 4.60528 4.61587 4.63300 4.63820 4.64844 4.65176 4.66502 4.67625 4.68144 4.68655 4.69889 4.70453 4.71131 4.71764 4.72479 4.72952 4.73189 4.74263 4.74446 4.75072 4.75792 4.75959 4.77312 4.77391 4.77810 4.78339 4.79566 4.79769 4.80333 4.80605 4.81366 4.83134 4.83365 4.84418 4.85319 4.86088 4.87160 4.87621 4.88639 4.89214 4.91378 4.92315 4.95041 4.95259 4.96958 4.97549 5.00790 5.01741 5.03753 5.04472 5.10381 5.12943 5.14010 5.16645 5.16768 5.17133 5.19721 5.20117 5.21126 5.22531 5.23614 5.28049 5.29351 5.30075 5.30757 5.31425 5.31733 5.33717 5.36594 5.38031 5.38384 5.39655 5.42178 5.50284 5.53626 5.57262 5.61556 5.61857 5.63250 5.65973 5.66906 5.69104 5.70751 5.75719 5.76700 5.77130 5.78401 5.80524 5.82090 5.84704 5.85916 5.89894 5.92281 5.93954 5.95548 5.95702 5.97420 6.00432 6.01590 6.03936 6.06646 6.23081 6.26292 6.30167 6.35054 6.41599 6.41829 6.43300 6.47323 6.48298 6.50588 6.53622 6.54259 6.55662 6.56510 6.58061 6.59917 6.60280 6.60644 6.61414 6.61644 6.62058 6.62952 6.63413 6.63597 6.64051 6.67797 6.68261 6.70327 6.70759 6.71512 6.73524 6.74190 6.75720 6.76548 6.79238 6.79807 6.80199 6.82578 6.84034 6.84402 6.85819 6.88980 6.89257 6.90469 6.93841 6.96292 6.98766 7.00419 7.00989 7.04379 7.05110 7.10432 7.10894 7.11819 7.13756 7.15428 7.17518 7.17768 7.18800 7.19536 7.19977 7.21478 7.24516 7.25633 7.26816 7.27636 7.29122 7.29239 7.31930 7.32886 7.33119 7.34217 7.34837 7.35580 7.37134 7.38145 7.38305 7.38910 7.40421 7.40759 7.41243 7.41661 7.41802 7.45343 7.45479 7.46123 7.46653 7.47691 7.49070 7.50355 7.52004 7.53762 7.55359 7.55942 7.57718 7.59334 7.60711 7.61653 7.62112 7.62828 7.64225 7.65385 7.66560 7.67975 7.69158 7.69873 7.70306 7.71377 7.72348 7.75047 7.75777 7.78983 7.79318 7.81006 7.84586 7.86655 7.87119 7.89931 7.91462 7.92111 7.94636 7.95539 7.96014 7.96698 7.97511 7.98091 7.98432 7.99744 8.00471 8.06126 8.10682 8.10893 8.14231 8.15717 8.16894 8.19280 8.26853 8.29720 8.30907 8.32433 8.32686 8.35737 8.37298 8.39864 8.41155 8.41236 8.45664 8.45778 8.48564 8.51795 8.54857 8.61385 8.77172 8.80124 8.97173 8.98124 9.08341 9.10059 9.16076 9.38435 9.39298 10.32124 10.38947 10.48124 10.60091 10.68135 10.85833 11.10229 11.19068 11.31072 11.51814 14.43703 14.44251 14.50602 14.53739 14.55076 14.68291 14.86231 14.91364 15.10173 15.19406 19.30007 19.31617 19.33057 19.33328 19.34466 19.35822 19.36003 19.36659 19.36972 19.38035 19.38757 19.39215 19.40650 19.41242 19.41480 19.45960 19.46242 19.46619 19.47907 19.51948 19.63501 19.69930 19.80813 19.85556 19.87376 24.00600 24.06545 24.30646 24.42037 24.44574 24.49361 24.67278 24.75019 24.94607 24.97699 24.98670 24.99565 25.10491 25.19399 25.36889 25.38286 25.40163 25.40798 25.78989 25.79438 36.16366 36.30347 50.26364 50.46339 66.99164 67.00272 67.05600 67.06344 67.06975 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 F F F F F O O N N C 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 -0.581549 -0.472378 -0.545654 -0.458191 -0.532598 -0.445203 -0.756779 -0.526758 -0.851546 0.047274 -0.397213 -0.300453 -0.069495 0.718467 0.602046 -0.038525 0.185721 0.525780 -0.149854 -0.260887 1.828553 0.766330 0.443260 -0.180589 -0.381656 -0.360149 -0.228917 -0.353985 -0.215240 0.133671 0.166491 0.167286 0.169802 0.166045 0.169952 0.161101 0.437721 0.171200 0.170723 0.159098 0.175049 0.148253 0.146471 0.147350 0.153247 0.146728 -0.00000 3.6505 0.7034 0.7715 3.7968 -135.1110 -169.0072 -168.7864 -0.9812 -1.3288 2.9158 22.5239 -11.3724 -11.1515 -0.9812 -1.3288 2.9158 -142.3187 30.7603 -20.0565 18.1698 49.6570 0.3032 19.4114 9.4640 13.8488 -15.0020 -8326.4848 -3593.8790 -1934.8933 111.9327 0.8813 77.8383 -103.6710 12.3725 -49.1433 -2298.5794 -1964.7105 -924.7970 -80.5599 44.1018 -31.4574 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-10-08T00:00:00.000 0 Single Point CONF236 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1532.064066 RMSD=7.186e-09 Dipole=-1.3842381,-0.1555962,0.5395069 Quadrupole=16.1360292,-8.3505231,-7.7855061,-2.9385992,-3.059046,-1.7841479 PG=C01 [X(C20H17F5N2O2)] 0 1.9679307717 1.240193199 1.9010869044 0 0.9157657603 -1.1521755764 -2.4599011265 0 2.846447213 -1.9405267605 -3.0594284813 0 1.6951617471 -2.9557822757 -1.5286244854 0 4.6437002952 1.4240853919 1.8729723883 0 -1.366511759 -1.4018451371 0.6437607552 0 1.1265755206 2.1644617385 -1.2356505307 0 0.028986182 -1.425521476 0.5913799676 0 -0.3304789923 0.7584985306 -0.1701552292 0 -3.3688559803 -2.5321197271 1.2062776604 0 -4.1778525264 -3.1524236172 2.3217231432 0 -4.1117707243 -1.6524406731 2.1826407928 0 -1.8743374002 -2.6024513037 1.2746215001 0 0.4918458003 -0.3125717475 0.1452969073 0 1.9740800583 -0.2136216305 0.0348487114 0 2.7292499799 -0.889421548 -0.9360460758 0 2.65538915 0.5617518901 0.9625221311 0 0.0012977944 1.9219768531 -0.823663704 0 -1.1365688699 2.9241758629 -1.0015142767 0 4.1196413074 -0.7910848882 -0.949340508 0 2.0484177912 -1.7280220137 -1.987780816 0 -2.5049069829 2.4884917077 -0.536736769 0 4.0390482401 0.6590125817 0.9441054421 0 4.7832555755 -0.0143755636 -0.00512232 0 -2.9242299213 2.7302100786 0.7773289713 0 -3.3553727457 1.7829827281 -1.3967446271 0 -4.1658847199 2.2777796122 1.2219262275 0 -4.597549932 1.3304007861 -0.9543827674 0 -5.0052659134 1.5760221149 0.3568143226 0 -3.7816397783 -2.6059858702 0.2054100991 0 -3.6364725374 -3.6118614407 3.1416856426 0 -5.0996496504 -3.654543295 2.0520901524 0 -3.5206076485 -1.0999770312 2.9050364548 0 -4.9883248966 -1.1286659586 1.8212158452 0 -1.4809392436 -3.4711015765 0.7375159271 0 -1.5221661704 -2.6313036545 2.3109645631 0 -1.3057189279 0.6237435874 0.0771806107 0 -1.1432391706 3.1719584969 -2.0664419247 0 -0.811959195 3.8258018442 -0.4732300031 0 4.6927041474 -1.3129428748 -1.7034425792 0 5.8621324059 0.0769816072 -0.0013850704 0 -2.2713933969 3.2714700494 1.4548499162 0 -3.0386598646 1.5843274188 -2.4157373904 0 -4.4762879582 2.4719101985 2.2428699047 0 -5.2452075777 0.7853429975 -1.6325027188 0 -5.9710052074 1.2235014005 0.7016604376