Gaussian 16 GINC-HAMILTON30 APULGAR Optimization Cyhalothrin CONF38 octanol EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 116 116 804 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C23H19ClF3NO3)] C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 430.6992095999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6777,.5811,1.5335;5.3496,-.7112,1.825;4.6329,-2.7233,2.0985;4.1398,-1.1924,3.5295;-1.7275,-1.3654,.2771;-2.1588,-3.5502,.2214;-2.2047,3.5592,-.9096;-4.4402,-1.7547,-1.7301;.8135,-2.3357,-1.2766;1.0967,-1.7168,.068;.0839,-2.8383,-.05;.1031,-1.4807,-2.2978;1.8079,-3.2864,-1.8984;2.3345,-1.9943,.7971;-1.3641,-2.6472,.1616;3.0676,-1.1013,1.4514;-3.111,-1.0788,.4212;4.3019,-1.4387,2.2243;-3.2432,.407,.6381;-3.8434,-1.4837,-.7867;-2.6617,1.2786,-.276;-3.9295,.8887,1.7408;-2.7487,2.6449,-.0605;-4.0358,2.2617,1.9255;-3.4438,3.1422,1.0377;-1.1356,3.2014,-1.6937;-1.234,3.409,-3.06;.0276,2.691,-1.1305;-.1497,3.1044,-3.8729;1.098,2.3791,-1.9551;1.0147,2.5845,-3.3267;.6904,-.7213,.1991;.4078,-3.8146,.2939;-.5173,-.7017,-1.8596;.8376,-.987,-2.9365;-.53,-2.0957,-2.9405;1.3183,-3.8877,-2.6662;2.6164,-2.7317,-2.3779;2.2529,-3.9765,-1.1827;2.6745,-3.0227,.8174;-3.5383,-1.6244,1.2678;-2.147,.8906,-1.147;-4.3759,.2042,2.4508;-4.572,2.6492,2.7816;-3.5148,4.2117,1.191;-2.1471,3.8086,-3.4828;.1002,2.5372,-.0608;-.2224,3.2718,-4.9396;2.0024,1.9743,-1.5196;1.8549,2.3439,-3.9645; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500935/Gau-2930084.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500935/" 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 Cyhalothrin CONF38 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 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 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7289 1.3366 1.3324 1.3381 1.3373 1.4202 1.2043 1.3612 1.3733 1.1487 1.5071 1.5131 1.5095 1.5097 1.5157 1.4631 1.0832 1.4758 1.0846 1.088 1.0914 1.0918 1.0912 1.0915 1.0893 1.3279 1.0833 1.4949 1.5074 1.4695 1.0941 1.3905 1.3853 1.386 1.0835 1.3894 1.0825 1.3916 1.3835 1.0819 1.0827 1.3854 1.3895 1.3889 1.0828 1.3867 1.0831 1.3872 1.0822 1.3894 1.0824 1.082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 117.8319 119.4921 117.3492 120.1546 120.6393 116.2558 112.8292 121.7121 114.5151 117.6316 116.0263 115.5523 123.1165 114.3298 123.275 116.2172 111.3528 113.6667 109.5968 110.615 107.1931 108.0425 107.4904 109.9592 110.4188 113.4159 107.6559 107.2421 107.9353 125.8101 117.0596 117.1231 122.3486 113.7707 123.88 123.5944 112.4177 123.9738 107.395 110.2758 110.9974 110.2538 110.2413 107.6955 107.567 106.6295 111.7033 107.4423 111.956 111.2684 119.1149 120.0486 120.8352 119.3023 120.1789 120.5188 119.1633 120.4302 120.4064 122.6861 116.8633 120.4264 120.7235 119.8036 119.4641 119.5186 119.8358 120.6455 117.9523 121.0634 120.9455 119.266 120.02 120.7135 119.1922 120.5668 120.241 120.4627 119.3784 120.1583 120.4974 119.3307 120.1719 119.6314 120.2051 120.1631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 20 20 17 17 9 9 -1 -2 181.7165 estimate D2E/DX2|estimate D2E/DX2 177.9338 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -2.5609 177.139 175.6716 -64.1648 55.102 -25.6446 156.1385 126.4385 -55.8074 -142.7137 4.3278 0.9602 148.0017 6.1235 146.6603 -136.531 4.0058 -26.0832 93.8253 -147.8299 43.8556 163.764 -77.8912 -172.3208 -52.4124 65.9325 160.6662 -80.6804 40.6048 91.3621 -149.9845 -28.6993 -54.1459 64.5076 -174.2073 135.5485 -8.4124 -7.3365 -151.2974 137.9215 -43.0881 -151.8617 27.1286 -8.804 170.1864 -63.8748 115.8198 9.0958 -171.2096 154.5744 -25.731 -0.7907 177.7431 -179.7805 -1.2467 -56.0467 -176.7575 62.9956 125.2744 4.5636 -115.6832 53.7414 -125.8555 -66.4362 113.9669 174.7881 -4.8088 -178.2074 1.8201 1.3863 -178.5863 179.7555 -0.1306 0.1655 -179.7205 179.9797 -1.8651 -0.0479 178.1073 -1.2637 179.8199 178.6223 -0.294 179.0516 -1.0791 0.792 -179.3386 0.7908 -179.0774 179.7108 -0.1574 177.5713 -2.1612 -0.1856 -179.9181 -178.1197 1.9136 -0.4329 179.6004 0.6829 -179.6103 -179.5865 0.1203 0.5628 -179.5347 -179.4703 0.4321 -0.5554 179.6798 179.7401 -0.0247 -0.0746 179.6903 -179.9762 -0.2113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 835 A 804 A 1285 835 3262.3576743524 50 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= 804 RedAO= T EigKep= 1.35D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 7.73D-07 NBFU= 801 Berny optimization. local minimum Step number 28 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00192 0.00276 0.00520 0.00579 0.00790 0.01126 0.01694 0.01755 0.01823 0.01969 0.02015 0.02086 0.02186 0.02235 0.02237 0.02240 0.02244 0.02246 0.02247 0.02251 0.02254 0.02257 0.02262 0.02264 0.02275 0.02305 0.02333 0.02448 0.02537 0.02658 0.03030 0.03343 0.04019 0.04396 0.04890 0.05529 0.05567 0.05905 0.05920 0.06341 0.06607 0.07523 0.08163 0.09751 0.10185 0.10582 0.10672 0.11344 0.11607 0.12427 0.15575 0.15769 0.15832 0.15952 0.15996 0.15997 0.15999 0.16000 0.16003 0.16005 0.16012 0.16019 0.16035 0.16056 0.16101 0.16161 0.16355 0.17155 0.17801 0.18836 0.20092 0.21985 0.22044 0.22248 0.23022 0.23373 0.23535 0.23584 0.24159 0.24389 0.24689 0.24854 0.25065 0.25098 0.25277 0.26064 0.26899 0.27480 0.28027 0.28548 0.30916 0.31251 0.31604 0.31893 0.32575 0.34048 0.34408 0.34615 0.34648 0.34662 0.34680 0.34898 0.35189 0.35425 0.35473 0.35562 0.35623 0.35661 0.35670 0.35688 0.35713 0.35739 0.35762 0.35774 0.35799 0.35976 0.36465 0.37168 0.39783 0.41252 0.42867 0.43277 0.43431 0.45937 0.46543 0.47454 0.47562 0.47702 0.47815 0.47825 0.48228 0.48553 0.50805 0.51578 0.54358 0.56632 0.58156 0.58858 0.61329 0.67298 1.01386 1.32469 1.35605 -2.04708886e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 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1.86564 1.85312 1.95671 1.86626 1.95691 1.95845 2.06797 2.10747 2.10754 2.08367 2.09901 2.10024 2.07845 2.10127 2.10343 2.13165 2.04601 2.10526 2.10799 2.08993 2.08502 2.08243 2.08228 2.11841 2.06462 2.09904 2.11897 2.07723 2.08511 2.12083 2.07857 2.08745 2.11710 2.10026 2.08557 2.09732 2.09921 2.08623 2.09774 2.09206 2.09603 2.09509 3.15871 3.11842 -0.02799 3.11222 2.94244 -1.22928 0.83836 -0.41968 2.74629 2.08697 -1.09002 -2.47116 0.11705 0.04169 2.62990 0.07094 2.55222 -2.41495 0.06633 -0.49423 1.60108 -2.61139 0.73059 2.82590 -1.38657 -3.05080 -0.95549 1.11523 2.79013 -1.42273 0.69487 1.57680 -2.63605 -0.51846 -0.95756 1.11277 -3.05282 2.33427 -0.15535 -0.13981 -2.62943 2.58892 -0.55280 -2.45550 0.68597 0.00838 -3.13334 -1.00905 2.13113 0.24958 -2.89342 2.77249 -0.37051 0.01506 -3.12941 -3.12641 0.01231 -1.05088 3.13358 1.03281 2.09330 -0.00543 -2.10620 0.81671 -2.30309 -1.27249 1.89090 2.90684 -0.21296 -3.08217 0.03482 0.03762 -3.12857 3.11758 -0.01569 -0.00172 -3.13499 3.11916 -0.04763 0.00219 3.11858 -0.02484 3.14081 3.10842 -0.00912 3.13919 -0.01502 0.02159 -3.13262 0.01505 -3.11365 3.13266 0.00396 3.10812 -0.03962 0.00235 3.13780 -3.11606 0.03774 -0.01099 -3.14038 0.00713 3.14053 -3.12819 0.00521 0.01020 -3.13534 3.13938 -0.00617 -0.00784 3.13345 -3.14118 0.00011 -0.00095 3.14094 -3.13856 0.00333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000811 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.847839e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7565 1.3575 1.3487 1.3567 1.3538 1.4458 1.2134 1.3805 1.3957 1.1521 1.5188 1.5278 1.5168 1.5173 1.5364 1.4635 1.0818 1.4785 1.083 1.0882 1.0936 1.0945 1.094 1.0945 1.091 1.3341 1.0841 1.5015 1.5155 1.4738 1.0922 1.3953 1.3926 1.3898 1.081 1.3972 1.0839 1.3962 1.391 1.084 1.0836 1.3893 1.3937 1.3961 1.0837 1.3925 1.0833 1.3944 1.0843 1.3965 1.084 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.3943 118.0947 117.0325 120.2921 120.612 115.7786 113.1289 122.6568 114.1376 118.7085 114.0728 115.6567 123.6382 114.8958 121.7021 117.0562 111.2998 112.7558 109.384 110.2183 107.8936 108.4177 108.0361 109.5591 110.1046 112.9935 107.9864 107.6733 108.3737 126.0591 117.7631 116.1777 122.6516 112.96 124.3884 123.988 112.8445 123.1673 106.6209 109.6337 109.9002 111.6184 111.1411 107.9246 106.893 106.1751 112.1111 106.9289 112.1231 112.2119 118.4864 120.7489 120.7528 119.3858 120.2644 120.3348 119.0867 120.394 120.5176 122.1346 117.228 120.6225 120.7792 119.7439 119.4627 119.3143 119.306 121.3756 118.295 120.2649 121.4082 119.0166 119.4678 121.5147 119.093 119.6017 121.3015 120.3362 119.4945 120.1676 120.2756 119.5325 120.1916 119.8663 120.0937 120.04 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 9 -1 180.9801 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -1.6034 178.3169 168.5892 -70.4324 48.0348 -24.0408 157.3553 119.5616 -62.4652 -141.5888 6.7048 2.3876 150.6812 4.0657 146.2321 -138.3641 3.8023 -28.3064 91.7457 -149.611 41.8702 161.9224 -79.4344 -174.788 -54.7359 63.9073 159.8741 -81.5051 39.8247 90.3544 -151.0248 -29.695 -54.852 63.7689 -174.9013 133.7437 -8.9021 -8.0104 -150.6561 148.3356 -31.673 -140.688 39.3034 0.4813 -179.5273 -57.8162 122.1024 14.2982 -165.7832 158.8508 -21.2306 0.8617 -179.3009 -179.1298 0.7076 -60.2175 179.5344 59.1684 119.9287 -0.3194 -120.6854 46.7904 -131.9622 -72.9115 108.3359 166.5452 -12.2074 -176.5964 1.9943 2.1562 -179.2532 178.6254 -0.8973 -0.0988 -179.6215 178.7132 -2.7294 0.1236 178.681 -1.4232 179.9554 178.0989 -0.5225 179.8634 -0.8598 1.2372 -179.486 0.8626 -178.3988 179.4878 0.2265 178.0831 -2.2689 0.1342 179.7822 -178.5385 2.1609 -0.6295 -179.9301 0.409 179.9391 -179.2315 0.2986 0.585 -179.6415 179.8733 -0.3532 -0.4493 179.5336 -179.9762 0.0067 -0.0545 179.9626 -179.8265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0589331781 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6777,.5811,1.5335;5.3496,-.7112,1.825;4.6329,-2.7233,2.0985;4.1398,-1.1924,3.5295;-1.7275,-1.3654,.2771;-2.1588,-3.5502,.2214;-2.2047,3.5592,-.9096;-4.4402,-1.7547,-1.7301;.8135,-2.3358,-1.2766;1.0967,-1.7168,.068;.0839,-2.8383,-.05;.1031,-1.4807,-2.2978;1.8079,-3.2864,-1.8984;2.3345,-1.9943,.7971;-1.3641,-2.6472,.1616;3.0676,-1.1013,1.4514;-3.111,-1.0788,.4212;4.3019,-1.4388,2.2243;-3.2432,.407,.6381;-3.8434,-1.4837,-.7867;-2.6617,1.2786,-.276;-3.9295,.8887,1.7408;-2.7487,2.6449,-.0605;-4.0358,2.2617,1.9255;-3.4438,3.1422,1.0377;-1.1356,3.2014,-1.6937;-1.234,3.409,-3.06;.0276,2.691,-1.1305;-.1497,3.1043,-3.8729;1.098,2.3791,-1.9551;1.0147,2.5845,-3.3267;.6904,-.7213,.1991;.4078,-3.8146,.2939;-.5173,-.7017,-1.8596;.8376,-.9871,-2.9365;-.53,-2.0957,-2.9405;1.3183,-3.8877,-2.6662;2.6164,-2.7317,-2.3779;2.2529,-3.9765,-1.1827;2.6745,-3.0227,.8174;-3.5383,-1.6244,1.2678;-2.147,.8906,-1.147;-4.3759,.2042,2.4508;-4.572,2.6492,2.7816;-3.5148,4.2117,1.191;-2.1472,3.8086,-3.4828;.1002,2.5372,-.0608;-.2224,3.2718,-4.9396;2.0024,1.9743,-1.5196;1.8549,2.3439,-3.9645; 0.000000 2.982318 0.000000 3.880886 2.153334 0.000000 3.044212 2.144888 2.152851 0.000000 4.977268 7.273841 6.753936 6.710716 0.000000 6.494683 8.185752 7.094643 7.495057 2.227631 0.000000 6.218977 9.098464 9.760696 9.084974 5.087994 7.198903 0.000000 8.171449 10.467483 9.895360 10.079593 3.397010 3.498164 5.823073 0.000000 4.458734 5.730166 5.111665 5.955742 3.132462 3.543035 6.632848 5.305194 0.000000 3.150861 4.710112 4.200047 4.638731 2.853629 3.739335 6.300120 5.821718 1.507090 0.000000 4.574715 5.980598 5.032163 5.654464 2.357435 2.368507 6.848692 4.946183 1.513118 1.515724 0.000000 5.055600 6.716781 6.433558 7.094837 3.161460 3.968010 5.714342 4.586859 1.509536 2.576889 2.626087 0.000000 5.243343 5.747940 4.926787 6.267848 4.574047 4.505246 7.996262 6.435295 1.509667 2.614621 2.567036 2.515183 0.000000 2.700588 3.434201 2.740033 3.371776 4.143126 4.789720 7.372826 7.234707 2.594234 1.463082 2.548535 3.849841 3.035201 0.000000 5.351710 7.182526 6.302490 6.614620 1.337341 1.204299 6.354038 3.719924 2.628214 2.632482 1.475792 3.092315 3.835847 3.809166 0.000000 1.728949 2.344977 2.345142 2.340181 4.943891 5.901326 7.422405 8.180318 3.747970 2.485430 3.764896 4.794734 4.193252 1.327885 4.867667 0.000000 6.123866 8.584135 8.092319 7.889840 1.420215 2.656007 4.909512 2.617613 4.456926 4.270420 3.677653 4.229080 5.869348 5.534692 2.361988 6.263994 0.000000 2.682415 1.336565 1.332447 1.338093 6.336471 7.085942 8.782802 9.600163 5.022980 3.873050 4.992317 6.171063 5.160559 2.493313 6.149742 1.494911 7.637570 0.000000 5.990772 8.746172 8.600271 8.088764 2.359904 4.124190 3.661984 3.422616 5.257923 4.865227 4.698408 4.835387 6.751915 6.074735 3.617516 6.539371 1.507361 7.927941 0.000000 7.223037 9.587968 9.039295 9.080068 2.371282 2.850345 5.303914 1.148745 4.759498 5.018928 4.219161 4.225927 6.035089 6.398093 2.898280 7.274508 1.469520 8.684196 2.442389 0.000000 5.680666 8.517873 8.652407 8.176107 2.858191 4.880265 2.410709 3.805035 5.112866 4.818320 4.953569 4.398334 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8.151637 7.447278 7.961998 7.556598 9.621753 8.304519 7.257917 8.100309 5.384177 9.331274 3.869726 6.105366 3.394749 3.412847 2.145833 2.163067 1.083625 3.911939 4.942133 4.521266 6.237086 5.908534 6.646670 6.386264 8.922925 6.494146 7.836335 8.156053 10.153128 9.815050 10.186270 9.357844 5.878905 4.285370 4.311238 2.488458 0.000000 7.177783 9.466040 10.266440 10.178713 6.086403 8.082770 2.599988 6.264854 6.710060 6.811470 7.422379 5.452314 7.803966 7.893315 7.185605 8.098771 6.144901 9.434444 5.317329 6.084926 3.980681 6.152173 3.616279 5.896543 4.744460 2.141423 1.083689 3.400766 2.169137 3.878464 3.411376 5.976045 8.495409 4.701163 5.161630 5.851232 8.079902 7.630095 8.741932 8.774119 7.190353 3.557501 7.192499 6.804334 4.931977 0.000000 3.116524 5.819792 6.801797 6.178161 4.389798 6.560633 2.645709 6.764490 5.084318 4.223833 5.348550 4.776966 6.326803 4.796333 5.433851 4.484619 4.983955 5.711197 4.147576 5.911371 3.160098 4.811733 2.905239 4.658839 3.792674 2.146536 3.400627 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7.929543 6.568552 4.962448 2.489750 4.297894 0.000000 5.560073 6.530522 7.416220 7.944778 6.371125 8.032618 5.253628 7.925083 4.971311 5.161173 6.249675 4.219325 5.393739 5.678370 6.907971 5.850482 7.312962 6.837188 7.062623 7.551895 5.877723 8.210653 6.051283 8.330535 7.356836 3.858444 3.402718 3.400111 2.153098 2.154395 1.084146 4.800885 7.087045 4.254668 3.266749 4.953848 5.907551 4.693219 6.235110 6.293681 8.297119 5.024802 9.136629 9.334834 7.723156 4.309934 4.305700 2.482952 2.484378 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2087,-1.339,-1.4824;5.1614,-1.6931,-.7103;5.5625,.4249,-.4286;4.9553,-.3201,-2.3783;-1.0378,1.9296,-.1972;-.5094,4.107,.0417;-3.2363,-2.5655,-.3933;-3.8771,3.2063,1.1809;1.168,1.5411,1.949;1.5236,.9992,.5754;1.0691,2.4585,.7312;-.0839,.99,2.6045;2.2615,1.8812,2.9442;2.9027,.7326,.1645;-.2115,2.9377,.1687;3.3001,-.2211,-.6795;-2.3396,2.2661,-.7286;4.7388,-.4472,-1.045;-2.9147,.9892,-1.3078;-3.1897,2.8051,.3479;-2.8452,-.1776,-.5458;-3.4759,.9749,-2.5822;-3.302,-1.3736,-1.0866;-3.9698,-.2279,-3.0935;-3.8787,-1.4049,-2.3577;-2.2799,-2.687,.6159;-2.7171,-2.9333,1.9113;-.9225,-2.6041,.3109;-1.7717,-3.0977,2.9254;.0116,-2.7593,1.3319;-.4098,-3.0068,2.6401;.7734,.3464,.1495;1.8349,3.222,.6722;-.829,.664,1.8815;.1804,.1296,3.2257;-.5375,1.748,3.2507;1.8684,2.5673,3.7001;2.6009,.9744,3.4547;3.126,2.359,2.4808;3.6832,1.3617,.5771;-2.24,3.0368,-1.496;-2.4188,-.1551,.4473;-3.5214,1.8834,-3.1715;-4.4096,-.251,-4.084;-4.2354,-2.3478,-2.7552;-3.7803,-2.9879,2.1138;-.6141,-2.4096,-.7093;-2.1044,-3.2894,3.9395;1.0691,-2.6904,1.1037;.3207,-3.1276,3.432; 0.1654518 0.0957626 0.0843657 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= 832 832 832 832 832 MxSgAt= 50 MxSgA2= 50. 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= 804 RedAO= T EigKep= 1.20D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 7.97D-07 NBFU= 801 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= 831 831 831 831 831 MxSgAt= 50 MxSgA2= 50. 1 4.86330370e-01 -7.86270914e-01 -9.73981812e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 17 9 9 9 8 8 8 7 6 6 6 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 1 1 -0.003973299 0.013965471 0.000404670 0.014731047 0.007744345 -0.004666975 0.004381200 -0.014361505 -0.000969552 -0.000638394 0.002180663 0.017383864 0.010451537 0.009756852 -0.000473096 -0.010435209 -0.013549235 0.001321989 -0.004670247 0.011628437 -0.000684028 -0.004060586 -0.001951207 -0.006723652 0.000969692 -0.000678510 -0.007386953 0.004700193 0.007490848 0.005125977 -0.004293455 -0.006735197 0.003984588 -0.002317163 0.003534600 -0.002640884 0.002701450 -0.003314187 -0.001393327 -0.001844990 -0.004278112 -0.001151387 0.012082808 -0.001437315 -0.000714521 0.000108900 -0.004246600 -0.000960408 -0.012175156 0.002050784 0.001744859 -0.011257151 0.000737114 -0.007866082 0.000243342 -0.000871213 0.000304097 0.000801074 0.000286805 0.003003490 0.001872000 -0.002511023 -0.005016077 -0.002518591 -0.002956266 0.003980131 -0.002543805 -0.004030394 0.005504310 -0.002407005 0.001889406 0.004112121 -0.001388225 0.004676198 0.001562483 0.005513079 -0.002639023 -0.004922374 -0.003411948 0.002351127 -0.002808017 0.002229330 -0.000288911 0.005038536 -0.000339527 0.000829967 -0.004994889 0.003869280 -0.002264175 0.002058355 0.004037340 -0.001121751 -0.002671380 -0.001176768 -0.001218782 -0.000089413 -0.001627533 0.000444932 -0.000189014 -0.001112560 0.000011331 0.002291007 0.001632731 0.000694932 -0.000742107 -0.001027842 -0.001665157 -0.000774911 -0.001420949 -0.000777057 -0.001441778 0.001360112 0.001593176 -0.000866896 0.000435622 -0.000433960 0.001284001 0.001406612 -0.000209982 0.000602429 0.001647498 -0.000814784 -0.000856319 0.000180297 0.000392508 0.000935145 -0.000287853 -0.000882248 0.000526853 -0.000772858 0.000580238 0.001208084 0.000895497 0.000901597 -0.001068265 -0.001275319 0.000141105 0.001060330 -0.001532880 0.000078818 0.000551738 -0.000147907 0.000126913 -0.001609467 0.001235799 -0.000352563 0.000606430 0.001170783 -0.000499010 -0.000913713 0.017383864 0.004485765 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1928.50146967566 -1928.50164849858 -0.000178822922 -1928.50164786703 0.000000631547 -1928.50165077620 -0.000002909168 -1928.50165081090 -0.000000034701 -1928.50165082838 -0.000000017480 -1928.50165082926 -0.000000000882 -1928.50165082940 -0.000000000140 -1928.50165082942 -0.000000000014 -1928.50165082968 -0.000000000264 -1928.50165083 10 1.921695797020e+03 -1.110579317709e+04 3.966062499764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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) PT461214.700S 2024-10-10T18:53:13.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C 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 H H 0.438752 -0.090446 -0.153126 -0.081048 0.156662 -0.288548 0.001085 -0.347831 0.166398 0.187220 -0.673481 -0.590724 -0.431231 -0.703631 0.091862 -0.646619 0.426715 0.894530 0.780870 -0.360431 0.727134 -0.368837 -1.020169 -0.217856 -0.493679 -0.582989 -0.140079 0.175284 -0.083672 0.160843 -0.314013 0.227430 0.203355 0.149801 0.168136 0.174030 0.173319 0.166594 0.149054 0.193281 0.242558 0.214914 0.154437 0.166911 0.164346 0.161336 0.177437 0.162469 0.175240 0.156409 -0.00000 -101.57470 -24.73144 -24.72501 -24.72491 -19.19438 -19.17270 -19.13377 -14.33474 -10.44971 -10.32707 -10.29355 -10.26023 -10.25038 -10.24197 -10.23370 -10.21682 -10.21553 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0.85647 0.86305 0.86666 0.87015 0.87316 0.87708 0.88881 0.89759 0.90460 0.91173 0.91401 0.91625 0.93095 0.93144 0.93417 0.93882 0.94616 0.95400 0.95721 0.95945 0.96733 0.96793 0.97177 0.98062 0.98154 0.98688 0.99523 1.01047 1.01373 1.02196 1.02717 1.03137 1.04382 1.04860 1.05643 1.05989 1.06371 1.06680 1.07157 1.07670 1.08750 1.09684 1.10204 1.10767 1.11469 1.12857 1.13214 1.14230 1.14922 1.16144 1.16383 1.16627 1.17739 1.18256 1.19654 1.19996 1.21231 1.21816 1.23886 1.25225 1.25707 1.27517 1.28647 1.28801 1.30304 1.31361 1.32277 1.32553 1.33337 1.35129 1.35575 1.36657 1.37913 1.38879 1.39143 1.39614 1.39771 1.40625 1.41310 1.42399 1.42662 1.43200 1.44795 1.45064 1.45412 1.46107 1.47509 1.48013 1.48505 1.48888 1.49206 1.49696 1.50749 1.51565 1.52258 1.52694 1.53223 1.53369 1.53766 1.54142 1.54562 1.54907 1.55425 1.56198 1.56400 1.57073 1.57631 1.57961 1.58686 1.59976 1.60659 1.60750 1.61795 1.62128 1.62503 1.63606 1.64585 1.64962 1.65475 1.66022 1.66403 1.67553 1.68108 1.68302 1.68744 1.69143 1.69845 1.70576 1.71934 1.72365 1.73322 1.73537 1.73831 1.74970 1.75200 1.75880 1.76501 1.77218 1.77791 1.78730 1.79602 1.80422 1.81264 1.81824 1.82775 1.82963 1.84275 1.84783 1.85483 1.85830 1.86741 1.87956 1.88557 1.89209 1.90951 1.91527 1.91988 1.92475 1.92771 1.93056 1.94040 1.94219 1.95627 1.96012 1.96450 1.96666 1.98291 1.98361 1.99482 1.99701 2.00199 2.00549 2.01618 2.02467 2.02964 2.03470 2.03973 2.04422 2.05094 2.06029 2.07146 2.07918 2.08422 2.09002 2.09647 2.10415 2.10510 2.10849 2.11297 2.13105 2.13371 2.15158 2.16055 2.18866 2.20716 2.20870 2.21721 2.22785 2.23762 2.25058 2.25677 2.26886 2.28407 2.30958 2.32643 2.33695 2.33903 2.34500 2.35701 2.38178 2.39322 2.40319 2.41747 2.42130 2.42361 2.44568 2.46805 2.47285 2.48386 2.48628 2.49839 2.50372 2.50785 2.52789 2.53947 2.55003 2.57423 2.57948 2.58274 2.60940 2.61652 2.62743 2.63776 2.64970 2.65828 2.66445 2.67319 2.68490 2.69069 2.69744 2.70865 2.71698 2.72838 2.73162 2.73799 2.74459 2.75110 2.75891 2.76489 2.77049 2.77443 2.78051 2.78214 2.78860 2.79899 2.80220 2.80592 2.81360 2.82055 2.82854 2.83340 2.84009 2.84460 2.86068 2.87110 2.87315 2.87991 2.88723 2.89211 2.89487 2.89925 2.91023 2.92233 2.93037 2.94019 2.94555 2.95070 2.95970 2.97229 2.98175 2.98686 2.99534 3.00532 3.01954 3.02516 3.05251 3.05546 3.07313 3.07959 3.09551 3.10564 3.11285 3.11661 3.14003 3.15165 3.15654 3.17319 3.17879 3.18813 3.19742 3.21275 3.23428 3.24971 3.25723 3.28062 3.30236 3.33238 3.34598 3.36197 3.37737 3.38289 3.39774 3.41303 3.44847 3.44929 3.52362 3.52845 3.54593 3.55300 3.57941 3.59322 3.62441 3.65029 3.66378 3.67201 3.69865 3.70949 3.71436 3.72970 3.73311 3.73771 3.75368 3.75694 3.76756 3.78447 3.80678 3.83012 3.84886 3.85816 3.89052 3.89607 3.90938 3.91643 3.98752 3.99351 4.00730 4.02020 4.02366 4.03539 4.08977 4.10107 4.12247 4.14466 4.15194 4.15263 4.15666 4.17803 4.18048 4.18357 4.23407 4.24820 4.31496 4.35794 4.53625 4.55770 4.64899 4.69075 4.84035 4.85149 4.89472 4.92265 5.09672 5.12577 5.15693 5.23611 5.42823 5.44581 5.65019 5.86960 5.88205 6.30135 6.34271 6.36376 6.36722 6.37409 6.40267 6.45662 6.70762 6.75040 9.85240 23.47271 23.60214 23.62529 23.63560 23.77513 23.80075 23.86556 23.89066 23.94345 23.95348 23.96437 23.97674 23.98989 24.01773 24.02166 24.06936 24.07708 24.09077 24.09727 24.17960 24.19133 24.19458 24.34839 26.00429 26.29598 26.72942 35.87550 49.93151 49.98598 50.01265 66.73540 66.74988 66.80738 215.86045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C 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 H H 0.440175 -0.089297 -0.151710 -0.087733 0.126001 -0.293563 -0.003414 -0.328925 -0.100805 0.348697 -0.566586 -0.495684 -0.401637 -0.594753 0.041219 -0.815167 0.317515 0.982319 0.777282 -0.424991 0.864537 -0.377017 -0.919752 -0.222598 -0.597193 -0.436251 -0.235461 0.039921 -0.019112 0.143348 -0.322455 0.219590 0.205100 0.144060 0.171528 0.173322 0.176012 0.170137 0.152357 0.193451 0.244991 0.213194 0.155814 0.169551 0.166273 0.165496 0.174554 0.164765 0.184139 0.158760 -0.00000 5.61045156e-01 -6.91587517e-01 2.92665944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4260 -1.7578 0.7439 2.3826 -210.8468 -214.3036 -170.1760 21.6618 27.6968 -12.2241 -12.4047 -15.8614 28.2661 21.6618 27.6968 -12.2241 84.6474 -92.5807 -17.2780 103.2736 -21.9951 -30.3293 -12.3698 -17.1814 -34.0521 49.2175 -10451.7888 -5781.6298 -3057.7674 400.9783 310.9148 168.3671 -79.2608 87.0754 -72.9383 -2613.3764 -2018.5516 -1275.1050 -167.1722 119.7177 78.8243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1928.5016508 6.223E-9 2.245E-6 -12.348924,0.0591515,12.2897724,-18.1710037,-24.8269049,0.7376858 C01 [X(C23H19Cl1F3N1O3)] 0.8297553 0.3620961 -0.2431273 0.000000514 -0.000000414 -0.000001705 -0.000002218 -0.000004555 -0.000000300 0.000000858 -0.000000021 -0.000001001 -0.000000911 -0.000000637 0.000005267 -0.000007448 0.000003871 0.000001414 -0.000002127 0.000000501 0.000003377 -0.000000222 0.000000349 -0.000002082 -0.000003060 0.000000209 0.000001338 -0.000002521 -0.000001251 -0.000001670 -0.000004633 0.000000987 0.000000778 0.000004387 0.000001225 0.000000661 0.000002508 0.000001341 0.000001357 -0.000002575 -0.000002422 -0.000001312 0.000001883 -0.000000530 0.000006024 0.000000611 -0.000002861 0.000002628 -0.000003479 0.000000061 -0.000005430 0.000007103 0.000001505 0.000005479 0.000007969 0.000002490 -0.000008123 -0.000000842 0.000002223 0.000001824 0.000001383 0.000000594 -0.000000624 0.000001631 0.000000532 -0.000001418 0.000002755 0.000001240 0.000001189 0.000003051 0.000000709 0.000000615 0.000001941 0.000003238 0.000000941 0.000001572 0.000002271 -0.000000504 -0.000000831 -0.000002487 0.000001121 -0.000000383 0.000000245 -0.000000939 -0.000000573 -0.000001073 -0.000000786 -0.000000113 -0.000001446 -0.000002140 0.000000525 -0.000000388 -0.000002119 0.000000286 -0.000001625 -0.000001654 -0.000000012 0.000000935 0.000000985 -0.000001868 -0.000000799 0.000001180 -0.000001592 -0.000000955 -0.000000409 -0.000001265 -0.000000432 0.000000381 -0.000001159 -0.000001552 0.000000439 -0.000002772 -0.000002033 0.000001778 -0.000002285 -0.000001473 -0.000000574 -0.000000376 -0.000000575 0.000001661 -0.000000793 -0.000000844 -0.000001420 -0.000000860 0.000002277 0.000000798 0.000001008 -0.000000189 -0.000000482 0.000000409 0.000002516 0.000001217 0.000001885 0.000002920 0.000000202 0.000002095 0.000001876 -0.000000614 0.000000044 -0.000000804 -0.000001274 0.000001749 0.000000195 -0.000001373 -0.000001379 -0.000001647 -0.000001318 0.000000468 -0.000000947 -0.000002001 -0.000000338 -0.000002349 -0.000001381 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2093,.762,1.737;5.1487,-.1308,1.6889;4.7269,-2.258,1.8412;4.1299,-.9107,3.4392;-1.781,-1.3702,.1857;-2.1189,-3.5857,.4199;-2.031,3.5206,-.8608;-4.6038,-1.8604,-1.6534;.739,-2.2945,-1.3691;1.0322,-1.6038,-.0486;.0752,-2.8049,-.0912;-.0589,-1.5117,-2.3944;1.7668,-3.2196,-1.9936;2.3095,-1.7471,.6511;-1.3677,-2.6593,.1966;2.8953,-.8223,1.4135;-3.1814,-1.0951,.4167;4.2184,-1.034,2.091;-3.2997,.4003,.6323;-3.9718,-1.5405,-.7448;-2.6443,1.2545,-.2552;-4.0242,.9096,1.7069;-2.6809,2.6261,-.0343;-4.0864,2.2935,1.8892;-3.4121,3.1557,1.0307;-.9431,3.0587,-1.603;-1.0134,3.1297,-2.9887;.1958,2.581,-.9571;.0824,2.7094,-3.7448;1.279,2.1547,-1.7213;1.2256,2.2182,-3.1153;.5372,-.6493,.0708;.4556,-3.751,.2736;-.73,-.7854,-1.9403;.6271,-.9703,-3.0518;-.6531,-2.1928,-3.0116;1.2747,-3.8826,-2.7113;2.5194,-2.6363,-2.5333;2.2777,-3.8458,-1.2607;2.8388,-2.6877,.5484;-3.5294,-1.648,1.292;-2.0941,.851,-1.0937;-4.5261,.2406,2.3963;-4.648,2.7016,2.7218;-3.4327,4.229,1.1782;-1.9159,3.503,-3.4582;.2186,2.5373,.1251;.0355,2.7605,-4.8269;2.1662,1.7764,-1.2264;2.0714,1.8858,-3.7066; Gaussian 16 GINC-HAMILTON30 APULGAR Optimization Cyhalothrin CONF38 octanol EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2093,.762,1.737;5.1487,-.1308,1.6889;4.7269,-2.258,1.8412;4.1299,-.9107,3.4392;-1.781,-1.3702,.1857;-2.1189,-3.5857,.4199;-2.031,3.5206,-.8608;-4.6038,-1.8604,-1.6534;.739,-2.2945,-1.3691;1.0322,-1.6038,-.0486;.0752,-2.8049,-.0912;-.0589,-1.5117,-2.3944;1.7668,-3.2196,-1.9936;2.3095,-1.7471,.6511;-1.3677,-2.6593,.1966;2.8953,-.8223,1.4135;-3.1814,-1.0951,.4167;4.2184,-1.034,2.091;-3.2997,.4003,.6323;-3.9718,-1.5405,-.7448;-2.6443,1.2545,-.2552;-4.0242,.9096,1.7069;-2.6809,2.6261,-.0343;-4.0864,2.2935,1.8892;-3.4121,3.1557,1.0307;-.9431,3.0587,-1.603;-1.0134,3.1297,-2.9887;.1958,2.581,-.9571;.0824,2.7094,-3.7448;1.279,2.1547,-1.7213;1.2256,2.2182,-3.1153;.5372,-.6493,.0708;.4556,-3.751,.2736;-.73,-.7854,-1.9403;.6271,-.9703,-3.0518;-.6531,-2.1928,-3.0116;1.2747,-3.8826,-2.7113;2.5194,-2.6363,-2.5333;2.2777,-3.8458,-1.2607;2.8388,-2.6877,.5484;-3.5294,-1.648,1.292;-2.0941,.851,-1.0937;-4.5261,.2406,2.3963;-4.648,2.7016,2.7218;-3.4327,4.229,1.1782;-1.9159,3.503,-3.4582;.2186,2.5373,.1251;.0355,2.7605,-4.8269;2.1662,1.7764,-1.2264;2.0714,1.8858,-3.7066; Optimization Cyhalothrin CONF38 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 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 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 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 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7565 1.3575 1.3487 1.3567 1.3538 1.4458 1.2134 1.3805 1.3957 1.1521 1.5188 1.5278 1.5168 1.5173 1.5364 1.4635 1.0818 1.4785 1.083 1.0882 1.0936 1.0945 1.094 1.0945 1.091 1.3341 1.0841 1.5015 1.5155 1.4738 1.0922 1.3953 1.3926 1.3898 1.081 1.3972 1.0839 1.3962 1.391 1.084 1.0836 1.3893 1.3937 1.3961 1.0837 1.3925 1.0833 1.3944 1.0843 1.3965 1.084 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.3943 118.0947 117.0325 120.2921 120.612 115.7786 113.1289 122.6568 114.1376 118.7085 114.0728 115.6567 123.6382 114.8958 121.7021 117.0562 111.2998 112.7558 109.384 110.2183 107.8936 108.4177 108.0361 109.5591 110.1046 112.9935 107.9864 107.6733 108.3737 126.0591 117.7631 116.1777 122.6516 112.96 124.3884 123.988 112.8445 123.1673 106.6209 109.6337 109.9002 111.6184 111.1411 107.9246 106.893 106.1751 112.1111 106.9289 112.1231 112.2119 118.4864 120.7489 120.7528 119.3858 120.2644 120.3348 119.0867 120.394 120.5176 122.1346 117.228 120.6225 120.7792 119.7439 119.4627 119.3143 119.306 121.3756 118.295 120.2649 121.4082 119.0166 119.4678 121.5147 119.093 119.6017 121.3015 120.3362 119.4945 120.1676 120.2756 119.5325 120.1916 119.8663 120.0937 120.04 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 20 20 17 17 9 9 -1 -2 180.9801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6711 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 50 -1.6034 178.3169 168.5892 -70.4324 48.0348 -24.0408 157.3553 119.5616 -62.4652 -141.5888 6.7048 2.3876 150.6812 4.0657 146.2321 -138.3641 3.8023 -28.3064 91.7457 -149.611 41.8702 161.9224 -79.4344 -174.788 -54.7359 63.9073 159.8741 -81.5051 39.8247 90.3544 -151.0248 -29.695 -54.852 63.7689 -174.9013 133.7437 -8.9021 -8.0104 -150.6561 148.3356 -31.673 -140.688 39.3034 0.4813 -179.5273 -57.8162 122.1024 14.2982 -165.7832 158.8508 -21.2306 0.8617 -179.3009 -179.1298 0.7076 -60.2175 179.5344 59.1684 119.9287 -0.3194 -120.6854 46.7904 -131.9622 -72.9115 108.3359 166.5452 -12.2074 -176.5964 1.9943 2.1562 -179.2532 178.6254 -0.8973 -0.0988 -179.6215 178.7132 -2.7294 0.1236 178.681 -1.4232 179.9554 178.0989 -0.5225 179.8634 -0.8598 1.2372 -179.486 0.8626 -178.3988 179.4878 0.2265 178.0831 -2.2689 0.1342 179.7822 -178.5385 2.1609 -0.6295 -179.9301 0.409 179.9391 -179.2315 0.2986 0.585 -179.6415 179.8733 -0.3532 -0.4493 179.5336 -179.9762 0.0067 -0.0545 179.9626 -179.8265 0.1906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00152 0.00192 0.00216 0.00233 0.00302 0.00591 0.01296 0.01550 0.01742 0.01749 0.01772 0.01792 0.01817 0.01855 0.01909 0.01936 0.01985 0.02051 0.02143 0.02237 0.02270 0.02285 0.02429 0.02481 0.02595 0.02637 0.02692 0.02739 0.02893 0.02947 0.02992 0.03023 0.03133 0.03538 0.04247 0.04331 0.04465 0.04567 0.04676 0.05728 0.06259 0.06439 0.06520 0.07206 0.07780 0.09188 0.09612 0.10654 0.10667 0.10821 0.11076 0.11419 0.11462 0.11637 0.11817 0.11903 0.12127 0.12165 0.12256 0.12354 0.12379 0.12470 0.12760 0.12883 0.13719 0.14366 0.14868 0.15329 0.15573 0.15982 0.17231 0.17486 0.18126 0.18251 0.18900 0.19067 0.19285 0.19445 0.19567 0.19955 0.20222 0.21074 0.22077 0.22309 0.22632 0.23111 0.23553 0.24581 0.24926 0.25822 0.26061 0.27974 0.28881 0.28901 0.29747 0.29822 0.30356 0.31797 0.32045 0.32344 0.32843 0.33095 0.33123 0.33263 0.33455 0.33639 0.33835 0.33955 0.34235 0.35009 0.35472 0.35542 0.35579 0.35672 0.35743 0.35792 0.35916 0.35932 0.35965 0.36048 0.36073 0.36169 0.36342 0.37832 0.38633 0.40079 0.41210 0.42645 0.43132 0.43477 0.44266 0.46277 0.46535 0.46725 0.46973 0.49967 0.50482 0.50897 0.55292 0.61855 0.81819 0.93341 1.25069 Angle between quadratic step and forces= 78.13 degrees. 1 2 0.00029845 0.00000005 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.31932 2.56537 2.54868 2.56379 2.55835 2.73221 2.29291 2.60868 2.63740 2.17720 2.87013 2.88715 2.86638 2.86724 2.90329 2.76552 2.04437 2.79399 2.04658 2.05635 2.06659 2.06833 2.06733 2.06833 2.06173 2.52101 2.04873 2.83743 2.86387 2.78510 2.06393 2.63672 2.63155 2.62641 2.04278 2.64041 2.04822 2.63837 2.62869 2.04840 2.04775 2.62533 2.63375 2.63825 2.04787 2.63149 2.04715 2.63508 2.04912 2.63900 2.04852 2.04874 2.06637 2.06114 2.04260 2.09949 2.10508 2.02072 1.97447 2.14077 1.99208 2.07185 1.99095 2.01859 2.15789 2.00531 2.12410 2.04302 1.94255 1.96796 1.90911 1.92367 1.88310 1.89225 1.88559 1.91217 1.92169 1.97211 1.88472 1.87925 1.89148 2.20015 2.05535 2.02768 2.14067 1.97152 2.17099 2.16400 1.96951 2.14967 1.86089 1.91347 1.91812 1.94811 1.93978 1.88364 1.86563 1.85311 1.95671 1.86626 1.95692 1.95847 2.06798 2.10747 2.10753 2.08367 2.09901 2.10024 2.07845 2.10127 2.10343 2.13165 2.04601 2.10526 2.10800 2.08993 2.08502 2.08243 2.08228 2.11840 2.06464 2.09902 2.11897 2.07723 2.08511 2.12083 2.07857 2.08744 2.11711 2.10026 2.08557 2.09732 2.09921 2.08623 2.09774 2.09206 2.09603 2.09509 3.15870 3.11840 -0.02798 3.11222 2.94244 -1.22928 0.83837 -0.41959 2.74637 2.08674 -1.09022 -2.47119 0.11702 0.04167 2.62988 0.07096 2.55223 -2.41491 0.06636 -0.49404 1.60127 -2.61121 0.73077 2.82608 -1.38639 -3.05063 -0.95532 1.11539 2.79033 -1.42253 0.69507 1.57698 -2.63588 -0.51828 -0.95735 1.11298 -3.05260 2.33427 -0.15537 -0.13981 -2.62944 2.58894 -0.55280 -2.45547 0.68597 0.00840 -3.13334 -1.00908 2.13109 0.24955 -2.89346 2.77247 -0.37054 0.01504 -3.12939 -3.12641 0.01235 -1.05099 3.13347 1.03268 2.09315 -0.00557 -2.10636 0.81665 -2.30317 -1.27255 1.89082 2.90676 -0.21306 -3.08219 0.03481 0.03763 -3.12856 3.11760 -0.01566 -0.00172 -3.13499 3.11913 -0.04764 0.00216 3.11857 -0.02484 3.14081 3.10841 -0.00912 3.13921 -0.01501 0.02159 -3.13262 0.01506 -3.11365 3.13265 0.00395 3.10814 -0.03960 0.00234 3.13779 -3.11608 0.03772 -0.01099 -3.14037 0.00714 3.14053 -3.12818 0.00521 0.01021 -3.13534 3.13938 -0.00616 -0.00784 3.13345 -3.14118 0.00012 -0.00095 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0.00002 0.00003 -0.00001 -0.00000 -0.00004 -0.00005 0.00000 -0.00002 0.00006 0.00002 0.00006 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00005 -0.00005 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00001 0.00006 0.00003 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00003 -0.00000 0.00004 0.00001 -0.00003 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 -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 -0.00001 0.00000 0.00001 -0.00000 0.00002 -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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00005 -0.00004 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00003 -0.00003 -0.00004 -0.00029 -0.00025 0.00038 0.00033 0.00006 0.00006 0.00005 0.00005 -0.00003 0.00001 -0.00004 -0.00001 -0.00049 -0.00049 -0.00049 -0.00049 -0.00048 -0.00048 -0.00048 -0.00047 -0.00048 -0.00050 -0.00049 -0.00051 -0.00047 -0.00046 -0.00048 -0.00051 -0.00050 -0.00052 -0.00007 -0.00001 -0.00007 -0.00001 -0.00014 -0.00010 -0.00014 -0.00010 -0.00014 -0.00010 0.00011 0.00014 0.00012 0.00014 0.00008 0.00010 0.00003 -0.00009 -0.00001 -0.00012 0.00027 0.00025 0.00028 0.00038 0.00035 0.00038 0.00016 0.00019 0.00017 0.00020 0.00018 0.00021 0.00002 0.00003 -0.00001 -0.00000 -0.00004 -0.00005 0.00000 -0.00002 0.00006 0.00002 0.00006 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00005 -0.00005 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00004 0.00000 0.00001 0.00006 0.00003 0.00000 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 3.31932 2.56534 2.54868 2.56383 2.55837 2.73218 2.29291 2.60868 2.63739 2.17720 2.87013 2.88716 2.86637 2.86724 2.90328 2.76552 2.04437 2.79399 2.04658 2.05635 2.06660 2.06833 2.06733 2.06833 2.06173 2.52101 2.04873 2.83744 2.86387 2.78511 2.06393 2.63672 2.63154 2.62641 2.04278 2.64041 2.04822 2.63837 2.62869 2.04840 2.04775 2.62534 2.63376 2.63825 2.04788 2.63149 2.04715 2.63508 2.04912 2.63900 2.04852 2.04874 2.06639 2.06115 2.04260 2.09949 2.10513 2.02068 1.97447 2.14076 1.99208 2.07185 1.99095 2.01859 2.15794 2.00530 2.12407 2.04303 1.94254 1.96797 1.90911 1.92366 1.88310 1.89224 1.88559 1.91217 1.92168 1.97210 1.88473 1.87927 1.89147 2.20013 2.05534 2.02771 2.14067 1.97151 2.17101 2.16399 1.96952 2.14967 1.86087 1.91346 1.91814 1.94812 1.93978 1.88363 1.86564 1.85311 1.95673 1.86625 1.95692 1.95844 2.06797 2.10747 2.10754 2.08367 2.09902 2.10024 2.07846 2.10127 2.10343 2.13164 2.04601 2.10527 2.10799 2.08993 2.08502 2.08243 2.08228 2.11841 2.06461 2.09904 2.11897 2.07724 2.08511 2.12083 2.07856 2.08746 2.11710 2.10026 2.08557 2.09733 2.09921 2.08623 2.09774 2.09206 2.09604 2.09509 3.15872 3.11842 -0.02800 3.11222 2.94241 -1.22931 0.83833 -0.41989 2.74612 2.08712 -1.08990 -2.47113 0.11709 0.04172 2.62993 0.07093 2.55224 -2.41495 0.06636 -0.49454 1.60078 -2.61169 0.73029 2.82560 -1.38687 -3.05111 -0.95579 1.11492 2.78983 -1.42302 0.69457 1.57651 -2.63634 -0.51876 -0.95786 1.11248 -3.05312 2.33419 -0.15538 -0.13988 -2.62945 2.58881 -0.55290 -2.45560 0.68587 0.00826 -3.13345 -1.00897 2.13122 0.24967 -2.89332 2.77254 -0.37045 0.01507 -3.12948 -3.12641 0.01223 -1.05072 3.13371 1.03296 2.09353 -0.00522 -2.10598 0.81681 -2.30298 -1.27238 1.89102 2.90694 -0.21285 -3.08216 0.03484 0.03762 -3.12856 3.11757 -0.01571 -0.00172 -3.13500 3.11920 -0.04762 0.00221 3.11858 -0.02483 3.14081 3.10843 -0.00911 3.13915 -0.01505 0.02158 -3.13262 0.01506 -3.11365 3.13266 0.00395 3.10809 -0.03964 0.00234 3.13780 -3.11603 0.03775 -0.01098 -3.14040 0.00713 3.14053 -3.12819 0.00520 0.01020 -3.13535 3.13940 -0.00615 -0.00784 3.13345 -3.14118 0.00012 -0.00095 3.14094 -3.13856 0.00333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001239 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.317802e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 16 17 17 17 19 19 21 21 22 22 23 24 24 25 26 26 27 27 28 28 29 29 30 30 31 16 18 18 18 15 17 15 23 26 20 10 11 12 13 11 14 32 15 33 34 35 36 37 38 39 16 40 18 19 20 41 21 22 23 42 24 43 25 25 44 45 27 28 29 46 30 47 31 48 31 49 50 1.7565 1.3575 1.3487 1.3567 1.3538 1.4458 1.2134 1.3805 1.3957 1.1521 1.5188 1.5278 1.5168 1.5173 1.5364 1.4635 1.0818 1.4785 1.083 1.0882 1.0936 1.0945 1.094 1.0945 1.091 1.3341 1.0841 1.5015 1.5155 1.4738 1.0922 1.3953 1.3926 1.3898 1.081 1.3972 1.0839 1.3962 1.391 1.084 1.0836 1.3893 1.3937 1.3961 1.0837 1.3925 1.0833 1.3944 1.0843 1.3965 1.084 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 15 23 10 10 11 11 12 9 9 11 11 14 9 9 10 10 15 9 9 9 34 34 35 9 9 9 37 37 38 10 10 16 5 5 6 1 1 14 5 5 5 19 19 20 2 2 2 3 3 4 17 17 21 19 19 23 19 19 24 7 7 21 22 22 25 23 23 24 7 7 27 26 26 29 26 26 30 27 27 31 28 28 31 29 29 30 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 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 30 30 30 31 31 31 17 26 12 13 12 13 13 14 32 14 32 32 15 33 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 40 40 6 11 11 14 18 18 19 20 41 20 41 41 3 4 16 4 16 16 21 22 22 23 42 42 24 43 43 21 25 25 25 44 44 24 45 45 27 28 28 29 46 46 30 47 47 31 48 48 31 49 49 30 50 50 118.3943 118.0947 117.0325 120.2921 120.612 115.7786 113.1289 122.6568 114.1376 118.7085 114.0728 115.6567 123.6382 114.8958 121.7021 117.0562 111.2998 112.7558 109.384 110.2183 107.8936 108.4177 108.0361 109.5591 110.1046 112.9935 107.9864 107.6733 108.3737 126.0591 117.7631 116.1777 122.6516 112.96 124.3884 123.988 112.8445 123.1673 106.6209 109.6337 109.9002 111.6184 111.1411 107.9246 106.893 106.1751 112.1111 106.9289 112.1231 112.2119 118.4864 120.7489 120.7528 119.3858 120.2644 120.3348 119.0867 120.394 120.5176 122.1346 117.228 120.6225 120.7792 119.7439 119.4627 119.3143 119.306 121.3756 118.295 120.2649 121.4082 119.0166 119.4678 121.5147 119.093 119.6017 121.3015 120.3362 119.4945 120.1676 120.2756 119.5325 120.1916 119.8663 120.0937 120.04 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 20 17 9 -1 180.9801 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 17 17 15 15 15 26 26 23 23 12 12 13 13 12 12 13 13 10 10 10 11 11 11 13 13 13 10 10 10 11 11 11 12 12 12 14 14 32 32 9 9 11 11 32 32 9 9 10 10 33 33 10 10 40 40 1 1 1 14 14 14 5 5 20 20 41 41 17 17 22 22 17 17 21 21 19 19 42 42 19 19 43 43 7 7 21 21 22 22 44 44 7 7 28 28 7 7 27 27 26 26 46 46 26 26 47 47 27 27 48 48 28 28 49 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 15 15 17 17 17 23 23 26 26 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 31 31 31 6 11 19 20 41 21 25 27 28 14 32 14 32 15 33 15 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33 16 40 16 40 16 40 5 6 5 6 5 6 1 18 1 18 2 3 4 2 3 4 21 22 21 22 21 22 23 42 23 42 24 43 24 43 7 25 7 25 25 44 25 44 24 45 24 45 23 45 23 45 29 46 29 46 30 47 30 47 31 48 31 48 31 49 31 49 30 50 30 50 29 50 29 -1.6034 178.3169 168.5892 -70.4324 48.0348 -24.0408 157.3553 119.5616 -62.4652 -141.5888 6.7048 2.3876 150.6812 4.0657 146.2321 -138.3641 3.8023 -28.3064 91.7457 -149.611 41.8702 161.9224 -79.4344 -174.788 -54.7359 63.9073 159.8741 -81.5051 39.8247 90.3544 -151.0248 -29.695 -54.852 63.7689 -174.9013 133.7437 -8.9021 -8.0104 -150.6561 148.3356 -31.673 -140.688 39.3034 0.4813 -179.5273 -57.8162 122.1024 14.2982 -165.7832 158.8508 -21.2306 0.8617 -179.3009 -179.1298 0.7076 -60.2175 179.5344 59.1684 119.9287 -0.3194 -120.6854 46.7904 -131.9622 -72.9115 108.3359 166.5452 -12.2074 -176.5964 1.9943 2.1562 -179.2532 178.6254 -0.8973 -0.0988 -179.6215 178.7132 -2.7294 0.1236 178.681 -1.4232 179.9554 178.0989 -0.5225 179.8634 -0.8598 1.2372 -179.486 0.8626 -178.3988 179.4878 0.2265 178.0831 -2.2689 0.1342 179.7822 -178.5385 2.1609 -0.6295 -179.9301 0.409 179.9391 -179.2315 0.2986 0.585 -179.6415 179.8733 -0.3532 -0.4493 179.5336 -179.9762 0.0067 -0.0545 179.9626 -179.8265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3289.5908396052 50 50 50 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 -0.0613865966 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.072377 0.000000 3.933127 2.173933 0.000000 3.063318 2.170180 2.173766 0.000000 4.782762 7.198323 6.773572 6.762727 0.000000 6.274565 8.146427 7.116718 7.437658 2.253353 0.000000 5.686730 8.448799 9.293154 8.722562 5.007768 7.221359 0.000000 8.049211 10.453400 9.971579 10.154483 3.404547 3.667449 6.016875 0.000000 4.599131 5.786060 5.119634 6.044232 3.101953 3.610430 6.461251 5.367960 0.000000 3.189199 4.704736 4.201248 4.716039 2.832512 3.751864 6.025157 5.865596 1.518806 0.000000 4.540903 6.005033 5.066749 5.700224 2.362305 2.384260 6.711284 5.022498 1.527814 1.536355 0.000000 5.232864 6.760136 6.434382 7.206798 3.105202 4.057737 5.618316 4.618076 1.516825 2.588752 2.644833 0.000000 5.474191 5.877012 4.938915 6.358529 4.555914 4.588831 7.819081 6.522857 1.517279 2.633188 2.579268 2.531978 0.000000 2.735862 3.427928 2.742490 3.433219 4.134061 4.800436 6.991076 7.288142 2.616719 1.463450 2.581106 3.865194 3.075267 0.000000 5.183966 7.147333 6.325384 6.617859 1.353823 1.213354 6.304778 3.812207 2.650064 2.633207 1.478516 3.121419 3.864717 3.815841 0.000000 1.756509 2.373162 2.366179 2.373883 4.865700 5.810792 6.949997 8.168224 3.815751 2.493948 3.761380 4.868555 4.316160 1.334063 4.798842 0.000000 5.852509 8.481713 8.119318 7.913568 1.445823 2.707785 4.925525 2.625693 4.471904 4.269634 3.713104 4.222118 5.899868 5.534469 2.405173 6.163977 0.000000 2.718028 1.357536 1.348706 1.356701 6.303649 7.033142 8.277306 9.619523 5.066325 3.880071 5.006473 6.216330 5.241342 2.495189 6.118474 1.501502 7.587161 0.000000 5.630275 8.530748 8.541321 8.049581 2.374998 4.162655 3.684481 3.469272 5.251572 4.821306 4.710291 4.829006 6.757859 6.006222 3.644694 6.362618 1.515493 7.791488 0.000000 7.047428 9.544277 9.103268 9.139980 2.386312 2.995461 5.421699 1.152126 4.811465 5.052546 4.289996 4.246498 6.108238 6.437828 2.986502 7.234001 1.473810 8.682046 2.472776 0.000000 5.269551 8.150365 8.430072 8.014055 2.797932 4.915187 2.424530 3.936643 5.028206 4.661371 4.888872 4.348784 6.518985 5.862634 4.141447 6.146887 2.502124 7.605149 1.395290 3.132686 0.000000 6.235303 9.231725 9.307724 8.532477 3.541748 5.049252 4.169341 4.393288 6.512848 5.913219 5.816914 6.197373 8.017526 6.949020 4.698487 7.138986 2.528621 8.477399 1.392554 3.466513 2.423449 0.000000 5.525067 8.477770 9.069048 8.423814 4.102302 6.253737 1.380454 5.142773 6.139288 5.628451 6.090648 5.437541 7.602260 6.670774 5.451070 6.714312 3.781764 8.094099 2.404492 4.419488 1.389836 2.789731 0.000000 6.481104 9.550122 9.919345 8.954150 4.651906 6.371489 3.645998 5.483916 7.412988 6.718965 6.872832 7.003602 8.929281 7.666013 5.898105 7.660237 3.803988 8.948964 2.404843 4.653055 2.785348 1.397245 2.405414 0.000000 6.150460 9.193516 9.808537 8.900376 4.884466 6.891418 2.370354 5.812552 7.259186 6.600667 6.996336 6.690274 8.752838 7.544393 6.220101 7.466849 4.301091 8.769396 2.786297 5.051681 2.420283 2.424155 1.396167 1.391043 0.000000 5.134941 7.623570 8.501645 8.180102 4.849382 7.044355 1.395651 6.131979 5.616178 5.296843 6.140422 4.721945 6.849362 6.225429 6.009577 6.236561 5.132641 7.552284 4.197306 5.573354 2.822398 5.006749 2.380780 4.760455 3.611379 0.000000 6.190587 8.395331 9.236085 9.170320 5.560042 7.611599 2.390827 6.290814 5.925870 5.935807 6.693262 4.775611 7.002388 6.933427 6.616938 7.090510 5.843444 8.397107 5.078164 5.966333 3.694293 6.003489 3.429643 5.825496 4.680802 1.389267 0.000000 3.823718 6.235854 7.195603 6.855334 4.563497 6.729214 2.418886 6.576273 4.922996 4.363183 5.456448 4.345243 6.098366 5.078042 5.589008 4.948690 5.177575 6.208106 4.415912 5.865218 3.212233 5.262991 3.021459 5.149937 4.159169 1.393722 2.427057 0.000000 6.194007 7.953542 8.800517 9.005336 5.963481 7.862436 3.666294 6.871438 5.577999 5.759081 6.614845 4.434060 6.407584 6.644087 6.816165 6.855169 6.514965 8.073179 5.994065 6.595251 4.661369 7.058613 4.627140 7.020960 5.934304 2.400161 1.396101 2.792953 0.000000 3.842501 5.641560 6.637081 6.644877 5.042310 7.005907 3.682752 7.122726 4.495709 4.121297 5.357659 3.960511 5.403305 4.681269 5.818818 4.615420 5.918479 5.774227 5.438939 6.494540 4.283934 6.436402 4.330066 6.468653 5.530127 2.401859 2.795003 1.392525 2.415380 0.000000 5.160731 6.632416 7.540691 7.822153 5.728180 7.574163 4.169506 7.263150 4.863167 4.904018 5.974962 4.010166 5.578604 5.575313 6.440804 5.704643 6.547913 6.829328 6.150399 6.838090 4.907621 7.247532 4.992004 7.298559 6.291020 2.774304 2.420748 2.418712 1.394424 1.396498 0.000000 2.750233 4.914564 4.824511 4.931710 2.430393 3.974834 4.985151 5.556037 2.195666 1.081832 2.210578 2.678857 3.518589 2.164031 2.772188 2.719091 3.761226 4.216726 4.017298 4.668024 3.721849 5.090545 4.592994 5.774506 5.567399 4.329179 5.103415 3.407012 5.103499 3.409411 4.341340 0.000000 5.058121 6.093822 4.788624 5.620429 3.267778 2.583902 7.768359 5.734562 2.213639 2.246542 1.083001 3.521014 2.672419 2.755933 2.126544 3.978567 4.505818 4.984404 5.609317 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5.185553 5.918067 4.615649 5.623429 4.850794 7.106965 4.361623 7.763335 7.929543 6.568552 4.962448 2.489750 4.297894 0.000000 5.560073 6.530522 7.416220 7.944778 6.371125 8.032618 5.253628 7.925083 4.971311 5.161173 6.249675 4.219325 5.393739 5.678370 6.907971 5.850482 7.312962 6.837188 7.062623 7.551895 5.877723 8.210653 6.051283 8.330535 7.356836 3.858444 3.402718 3.400111 2.153098 2.154395 1.084146 4.800885 7.087045 4.254668 3.266749 4.953848 5.907551 4.693219 6.235110 6.293681 8.297119 5.024802 9.136629 9.334834 7.723156 4.309934 4.305700 2.482952 2.484378 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2087,-1.339,-1.4824;5.1614,-1.6931,-.7103;5.5625,.4249,-.4286;4.9553,-.3201,-2.3783;-1.0378,1.9296,-.1972;-.5094,4.107,.0417;-3.2363,-2.5655,-.3933;-3.8771,3.2063,1.1809;1.168,1.5411,1.949;1.5236,.9992,.5754;1.0691,2.4585,.7312;-.0839,.99,2.6045;2.2615,1.8812,2.9442;2.9027,.7326,.1645;-.2115,2.9377,.1687;3.3001,-.2211,-.6795;-2.3396,2.2661,-.7286;4.7388,-.4472,-1.045;-2.9147,.9892,-1.3078;-3.1897,2.8051,.3479;-2.8452,-.1776,-.5458;-3.4759,.9749,-2.5822;-3.302,-1.3736,-1.0866;-3.9698,-.2279,-3.0935;-3.8787,-1.4049,-2.3577;-2.2799,-2.687,.6159;-2.7171,-2.9333,1.9113;-.9225,-2.6041,.3109;-1.7717,-3.0977,2.9254;.0116,-2.7593,1.3319;-.4098,-3.0068,2.6401;.7734,.3464,.1495;1.8349,3.222,.6722;-.829,.664,1.8815;.1804,.1296,3.2257;-.5375,1.748,3.2507;1.8684,2.5673,3.7001;2.6009,.9744,3.4547;3.126,2.359,2.4808;3.6832,1.3617,.5771;-2.24,3.0368,-1.496;-2.4188,-.1551,.4473;-3.5214,1.8834,-3.1715;-4.4096,-.251,-4.084;-4.2354,-2.3478,-2.7552;-3.7803,-2.9879,2.1138;-.6141,-2.4096,-.7093;-2.1044,-3.2894,3.9395;1.0691,-2.6904,1.1037;.3207,-3.1276,3.432; 0.1654518 0.0957626 0.0843657 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= 804 RedAO= T EigKep= 1.20D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 7.97D-07 NBFU= 801 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= 831 831 831 831 831 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50165082910 -1928.50165083 1 1.921695799272e+03 -1.110579317884e+04 3.966062499261e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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. 15454 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= 760000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 7.95D-14 1.00D-09 XBig12= 3.21D+02 5.63D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 7.95D-14 1.00D-09 XBig12= 5.50D+01 1.06D+00. 150 vectors produced by pass 2 Test12= 7.95D-14 1.00D-09 XBig12= 1.12D+00 5.82D-02. 150 vectors produced by pass 3 Test12= 7.95D-14 1.00D-09 XBig12= 5.37D-03 6.84D-03. 150 vectors produced by pass 4 Test12= 7.95D-14 1.00D-09 XBig12= 1.68D-05 2.63D-04. 141 vectors produced by pass 5 Test12= 7.95D-14 1.00D-09 XBig12= 2.80D-08 1.10D-05. 62 vectors produced by pass 6 Test12= 7.95D-14 1.00D-09 XBig12= 4.11D-11 4.22D-07. 3 vectors produced by pass 7 Test12= 7.95D-14 1.00D-09 XBig12= 5.77D-14 1.65D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 956 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 398.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.354 -11.309 390.524 25.727 5.545 416.930 421.891 -7.674 439.795 18.344 10.878 473.652 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT213630.800S 2024-10-11T08:58:23.000 -101.57470 -24.73144 -24.72501 -24.72491 -19.19438 -19.17270 -19.13377 -14.33474 -10.44971 -10.32707 -10.29355 -10.26023 -10.25038 -10.24197 -10.23370 -10.21682 -10.21553 -10.20819 -10.20644 -10.20562 -10.18745 -10.18626 -10.18497 -10.18420 -10.18243 -10.18241 -10.18166 -10.18087 -10.17781 -10.16529 -10.16185 -9.48932 -7.25406 -7.24398 -7.24376 -1.33356 -1.24768 -1.24155 -1.13590 -1.09000 -1.04708 -0.93496 -0.91343 -0.89547 -0.88160 -0.86419 -0.81839 -0.79909 -0.77230 -0.75880 -0.75566 -0.75177 -0.73937 -0.72690 -0.69754 -0.67952 -0.65036 -0.64172 -0.62686 -0.62091 -0.61648 -0.61165 -0.60985 -0.59246 -0.56675 -0.55880 -0.55451 -0.54956 -0.52235 -0.50970 -0.50661 -0.49654 -0.49076 -0.49049 -0.48538 -0.48177 -0.48054 -0.47093 -0.46048 -0.45661 -0.45336 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0.63965 0.64820 0.64922 0.65463 0.66000 0.66250 0.66714 0.67042 0.67568 0.67931 0.68254 0.68455 0.68721 0.69300 0.69443 0.70032 0.70244 0.70658 0.70921 0.71143 0.71424 0.71580 0.72079 0.73009 0.73300 0.73509 0.74183 0.74610 0.74927 0.75182 0.75342 0.75796 0.76216 0.76769 0.76932 0.77563 0.77702 0.77894 0.78322 0.79419 0.79705 0.80470 0.80630 0.81097 0.81443 0.82043 0.82500 0.83083 0.83850 0.84619 0.84859 0.84942 0.85647 0.86305 0.86666 0.87015 0.87316 0.87708 0.88881 0.89759 0.90460 0.91173 0.91401 0.91625 0.93095 0.93144 0.93417 0.93882 0.94616 0.95400 0.95721 0.95945 0.96733 0.96793 0.97177 0.98062 0.98154 0.98688 0.99523 1.01047 1.01373 1.02196 1.02717 1.03137 1.04382 1.04860 1.05643 1.05989 1.06371 1.06680 1.07157 1.07670 1.08750 1.09684 1.10204 1.10767 1.11469 1.12857 1.13214 1.14230 1.14922 1.16144 1.16383 1.16627 1.17739 1.18256 1.19654 1.19996 1.21231 1.21816 1.23886 1.25225 1.25707 1.27517 1.28647 1.28801 1.30304 1.31361 1.32277 1.32553 1.33337 1.35129 1.35575 1.36657 1.37913 1.38879 1.39143 1.39614 1.39771 1.40625 1.41310 1.42399 1.42662 1.43200 1.44795 1.45064 1.45412 1.46107 1.47509 1.48013 1.48505 1.48888 1.49206 1.49696 1.50749 1.51565 1.52258 1.52694 1.53223 1.53369 1.53766 1.54142 1.54562 1.54907 1.55425 1.56198 1.56400 1.57073 1.57631 1.57961 1.58686 1.59976 1.60659 1.60750 1.61795 1.62128 1.62503 1.63606 1.64585 1.64962 1.65475 1.66022 1.66403 1.67553 1.68108 1.68302 1.68744 1.69143 1.69845 1.70576 1.71934 1.72365 1.73322 1.73537 1.73831 1.74970 1.75200 1.75880 1.76501 1.77218 1.77791 1.78730 1.79602 1.80422 1.81264 1.81824 1.82775 1.82963 1.84275 1.84783 1.85483 1.85830 1.86741 1.87956 1.88557 1.89209 1.90951 1.91527 1.91988 1.92475 1.92771 1.93056 1.94040 1.94219 1.95627 1.96012 1.96450 1.96666 1.98291 1.98361 1.99482 1.99701 2.00199 2.00549 2.01618 2.02467 2.02964 2.03470 2.03973 2.04422 2.05094 2.06029 2.07146 2.07918 2.08422 2.09002 2.09647 2.10415 2.10510 2.10849 2.11297 2.13105 2.13371 2.15158 2.16055 2.18866 2.20716 2.20870 2.21721 2.22785 2.23762 2.25058 2.25677 2.26886 2.28407 2.30958 2.32643 2.33695 2.33903 2.34500 2.35701 2.38178 2.39322 2.40319 2.41747 2.42130 2.42361 2.44568 2.46805 2.47285 2.48386 2.48628 2.49839 2.50372 2.50785 2.52789 2.53947 2.55003 2.57423 2.57948 2.58274 2.60940 2.61652 2.62743 2.63776 2.64970 2.65828 2.66445 2.67319 2.68490 2.69069 2.69744 2.70865 2.71698 2.72838 2.73162 2.73799 2.74459 2.75110 2.75891 2.76489 2.77049 2.77443 2.78051 2.78214 2.78860 2.79899 2.80220 2.80592 2.81360 2.82055 2.82854 2.83340 2.84009 2.84460 2.86068 2.87110 2.87315 2.87991 2.88723 2.89211 2.89487 2.89925 2.91023 2.92233 2.93037 2.94019 2.94555 2.95070 2.95970 2.97229 2.98175 2.98686 2.99534 3.00532 3.01954 3.02516 3.05251 3.05546 3.07313 3.07959 3.09551 3.10564 3.11285 3.11661 3.14003 3.15165 3.15654 3.17319 3.17879 3.18813 3.19742 3.21275 3.23428 3.24971 3.25723 3.28062 3.30236 3.33238 3.34598 3.36197 3.37737 3.38289 3.39774 3.41303 3.44847 3.44929 3.52362 3.52845 3.54593 3.55300 3.57941 3.59322 3.62441 3.65029 3.66378 3.67201 3.69865 3.70949 3.71436 3.72970 3.73311 3.73771 3.75368 3.75694 3.76756 3.78447 3.80678 3.83012 3.84886 3.85816 3.89052 3.89607 3.90938 3.91643 3.98752 3.99351 4.00730 4.02020 4.02366 4.03539 4.08977 4.10107 4.12247 4.14466 4.15194 4.15263 4.15666 4.17803 4.18048 4.18357 4.23407 4.24820 4.31496 4.35794 4.53625 4.55770 4.64899 4.69075 4.84035 4.85149 4.89472 4.92265 5.09672 5.12577 5.15693 5.23611 5.42823 5.44581 5.65019 5.86960 5.88205 6.30135 6.34271 6.36376 6.36722 6.37409 6.40267 6.45662 6.70762 6.75040 9.85240 23.47271 23.60214 23.62529 23.63560 23.77513 23.80075 23.86556 23.89066 23.94345 23.95348 23.96437 23.97674 23.98989 24.01773 24.02166 24.06936 24.07708 24.09077 24.09727 24.17960 24.19133 24.19458 24.34839 26.00429 26.29598 26.72942 35.87550 49.93151 49.98598 50.01265 66.73540 66.74988 66.80738 215.86045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C 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 H H 0.440175 -0.089297 -0.151710 -0.087733 0.126001 -0.293564 -0.003415 -0.328925 -0.100805 0.348697 -0.566586 -0.495684 -0.401637 -0.594753 0.041219 -0.815167 0.317515 0.982319 0.777282 -0.424991 0.864537 -0.377017 -0.919752 -0.222598 -0.597193 -0.436251 -0.235461 0.039921 -0.019112 0.143348 -0.322456 0.219590 0.205100 0.144060 0.171528 0.173322 0.176012 0.170137 0.152357 0.193451 0.244991 0.213194 0.155813 0.169551 0.166273 0.165496 0.174554 0.164765 0.184139 0.158760 -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 30 31 Cl F F F O O O N C C C C C C C C C C C C C C C C C C C C C C C 0.440175 -0.089297 -0.151710 -0.087733 0.126001 -0.293564 -0.003415 -0.328925 -0.100805 0.568287 -0.361486 -0.006775 0.096868 -0.401302 0.041219 -0.815167 0.562507 0.982319 0.777282 -0.424991 1.077731 -0.221203 -0.919752 -0.053047 -0.430920 -0.436251 -0.069965 0.214475 0.145653 0.327487 -0.163696 -0.00000 5.61045440e-01 -6.91587881e-01 2.92665717e-01 3.88353884e+02 -1.13092236e+01 3.90523882e+02 2.57265941e+01 5.54455930e+00 4.16930086e+02 -0.0015 -0.0012 -0.0011 4.2878 6.8727 9.6241 15.4919 22.3763 25.6273 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3809 22.3407 25.4543 31.8548 36.1840 43.0477 52.2038 58.1099 62.1358 66.4703 73.7677 94.9301 100.3170 119.0381 140.0732 174.0795 179.9066 189.5036 197.4891 210.7055 215.8841 236.0700 242.7736 255.7898 267.5011 293.6810 299.8151 330.6956 361.7836 369.2576 373.7986 399.7498 416.2867 424.3036 426.7923 449.0644 474.0180 482.2022 491.9565 493.7755 533.9941 548.8434 568.2986 580.5863 597.8847 616.7835 627.7366 637.4982 648.1068 653.6035 663.3285 706.4240 709.1097 711.5604 729.2189 761.2081 778.3004 799.7112 806.4126 834.4196 846.1249 853.8025 894.8725 901.4150 914.0716 925.3898 930.6410 935.2432 947.8559 961.7759 980.9646 990.5835 995.0673 997.1318 1004.9182 1011.2987 1013.6778 1015.7905 1017.9366 1033.8983 1043.3743 1057.8667 1076.1613 1094.5201 1096.3989 1104.0572 1106.6859 1129.5396 1165.6247 1168.2731 1178.9423 1187.2492 1188.5858 1218.8965 1238.9883 1246.9600 1263.8502 1270.5506 1289.8740 1309.0600 1312.6954 1321.6033 1342.7564 1345.5462 1351.9155 1361.4052 1378.3918 1415.7514 1424.9596 1453.3334 1470.7911 1473.6420 1479.5116 1480.7324 1491.9127 1498.8622 1512.7691 1518.4134 1622.8047 1627.9749 1638.7968 1639.7158 1693.8777 1725.1780 2350.8414 3025.3651 3032.7860 3084.5098 3086.2479 3087.5293 3104.8743 3150.5376 3169.3669 3176.6032 3176.8030 3178.8659 3182.2021 3187.6746 3188.3024 3192.9753 3194.8550 3198.4739 3198.6861 3225.8635 11.1297 6.0716 6.3323 7.2818 10.7243 5.9861 8.1177 8.1542 5.6524 8.9897 5.2218 5.7845 7.1492 4.4176 3.9637 2.5313 1.5318 2.6624 5.3857 3.2818 4.8290 5.5332 3.1759 3.7028 5.7427 5.2622 5.1314 4.8243 4.5376 15.3947 4.9362 2.6983 4.8682 3.2326 4.6030 4.2385 3.7078 8.8402 4.4901 3.6905 4.0296 9.6021 6.9021 7.3918 5.1854 8.8911 6.1105 5.2416 7.2649 6.4725 4.8131 2.1653 1.9496 6.7183 5.4812 3.8437 3.2500 1.6009 2.7368 5.4577 1.2502 4.9364 4.5314 1.6617 1.4748 1.7201 1.5468 5.3487 3.5571 3.4679 1.4659 1.3630 1.3579 1.6638 1.8102 1.4623 2.8131 5.9107 4.3627 2.2596 2.0876 10.1859 1.5379 6.4153 1.5065 1.5796 1.6279 1.9829 2.1341 2.6860 1.1215 1.1767 1.1744 3.1920 3.0677 2.6285 2.7380 5.8134 2.3665 1.6760 1.4721 2.7070 1.3599 1.8512 1.8224 2.2944 1.3952 1.3237 1.2546 1.7756 2.6856 1.0488 1.0566 2.2335 1.0514 1.1855 2.2876 2.4195 5.7886 6.1090 6.0105 6.3410 7.3339 11.6939 12.6736 1.0369 1.0415 1.1023 1.0851 1.1014 1.1021 1.0948 1.0867 1.0881 1.0901 1.0895 1.0895 1.0926 1.0925 1.0863 1.0952 1.0969 1.0972 1.0893 0.0016 0.0018 0.0024 0.0044 0.0083 0.0065 0.0130 0.0162 0.0129 0.0234 0.0167 0.0307 0.0424 0.0369 0.0458 0.0452 0.0292 0.0563 0.1238 0.0858 0.1326 0.1817 0.1103 0.1427 0.2421 0.2674 0.2718 0.3108 0.3499 1.2367 0.4064 0.2540 0.4971 0.3429 0.4940 0.5036 0.4909 1.2111 0.6403 0.5301 0.6770 1.7042 1.3134 1.4680 1.0921 1.9928 1.4187 1.2551 1.7979 1.6291 1.2478 0.6366 0.5776 2.0042 1.7173 1.3122 1.1599 0.6032 1.0486 2.2389 0.5273 2.1202 2.1380 0.7955 0.7260 0.8679 0.7893 2.7564 1.8829 1.8900 0.8311 0.7880 0.7922 0.9747 1.0770 0.8811 1.7031 3.5933 2.6635 1.4231 1.3390 6.7160 1.0494 4.5281 1.0670 1.1344 1.1747 1.4906 1.7084 2.1600 0.9184 0.9772 0.9775 2.7941 2.7746 2.4080 2.5767 5.5293 2.3198 1.6922 1.4946 2.7858 1.4447 1.9747 1.9624 2.5055 1.5618 1.5632 1.5009 2.2097 3.4229 1.3419 1.3627 2.8852 1.3788 1.5692 3.0844 3.2867 8.9816 9.5393 9.5107 10.0449 12.3979 20.5059 41.2665 5.5914 5.6442 6.1789 6.0893 6.1862 6.2595 6.4027 6.4312 6.4692 6.4820 6.4864 6.5001 6.5415 6.5435 6.5251 6.5862 6.6118 6.6144 6.6786 0.4739 0.8210 0.7758 2.8837 0.8268 3.5997 0.9486 0.0357 2.9172 2.1897 2.6774 1.9376 0.9790 0.9393 0.2096 0.4396 0.2993 0.3460 2.5314 2.6527 2.2133 9.8413 5.6849 3.0257 4.9220 12.9194 0.4220 0.5528 1.9961 0.2593 2.3329 4.5985 5.6442 4.4388 12.4040 3.1481 0.4552 3.5302 33.5690 32.7074 16.4374 8.7843 10.5191 1.3460 1.9674 4.6554 2.8353 18.2958 11.9144 2.0055 2.0739 67.2569 37.6702 44.5756 23.9651 3.7019 57.8632 66.0376 57.6266 42.3449 0.8515 21.6896 82.3810 54.6643 3.3750 21.4657 7.2909 162.6055 61.3542 97.5001 34.4955 0.2230 4.2729 16.5625 76.6218 8.1601 17.3934 12.6059 6.6854 165.1695 24.5902 425.4841 136.3695 434.5886 26.9655 22.4980 2.0407 147.9652 143.6485 87.6129 7.2162 38.7442 12.6154 220.8479 366.3372 372.0363 366.6645 280.2043 70.2584 41.1951 22.1123 6.1859 15.1421 0.5141 3.0390 68.6502 14.3311 14.6160 7.3923 20.1989 54.6070 1.0038 9.5263 9.5899 13.1502 4.6200 213.5699 28.7238 183.7279 20.9066 34.4634 25.7269 118.3580 825.7558 17.0928 27.8967 49.3478 2.2867 2.6905 59.4963 34.5214 15.1633 0.6518 3.0884 1.7113 7.6791 5.2031 22.0688 7.5825 2.8230 8.2044 6.6030 0.7925 3.2993 0.13 -0.18 0.18 0.21 0.17 0.12 0.03 0.25 -0.23 -0.01 -0.11 -0.08 0.00 0.00 -0.01 -0.03 0.00 0.05 -0.04 -0.01 -0.08 0.03 -0.09 0.13 0.05 -0.00 -0.05 0.04 0.02 -0.07 0.01 0.01 -0.04 0.07 -0.04 -0.04 0.07 -0.00 -0.07 0.04 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Gaussian 16 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2093,.762,1.737;5.1487,-.1308,1.6889;4.7269,-2.258,1.8412;4.1299,-.9107,3.4392;-1.781,-1.3702,.1857;-2.1189,-3.5857,.4199;-2.031,3.5206,-.8608;-4.6038,-1.8604,-1.6534;.739,-2.2945,-1.3691;1.0322,-1.6038,-.0486;.0752,-2.8049,-.0912;-.0589,-1.5117,-2.3944;1.7668,-3.2196,-1.9936;2.3095,-1.7471,.6511;-1.3677,-2.6593,.1966;2.8953,-.8223,1.4135;-3.1814,-1.0951,.4167;4.2184,-1.034,2.091;-3.2997,.4003,.6323;-3.9718,-1.5405,-.7448;-2.6443,1.2545,-.2552;-4.0242,.9096,1.7069;-2.6809,2.6261,-.0343;-4.0864,2.2935,1.8892;-3.4121,3.1557,1.0307;-.9431,3.0587,-1.603;-1.0134,3.1297,-2.9887;.1958,2.581,-.9571;.0824,2.7094,-3.7448;1.279,2.1547,-1.7213;1.2256,2.2182,-3.1153;.5372,-.6493,.0708;.4556,-3.751,.2736;-.73,-.7854,-1.9403;.6271,-.9703,-3.0518;-.6531,-2.1928,-3.0116;1.2747,-3.8826,-2.7113;2.5194,-2.6363,-2.5333;2.2777,-3.8458,-1.2607;2.8388,-2.6877,.5484;-3.5294,-1.648,1.292;-2.0941,.851,-1.0937;-4.5261,.2406,2.3963;-4.648,2.7016,2.7218;-3.4327,4.229,1.1782;-1.9159,3.503,-3.4582;.2186,2.5373,.1251;.0355,2.7605,-4.8269;2.1662,1.7764,-1.2264;2.0714,1.8858,-3.7066; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyhalothrin CONF38 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 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 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 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 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3289.5908396052 50 50 50 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 -0.0613865966 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.072377 0.000000 3.933127 2.173933 0.000000 3.063318 2.170180 2.173766 0.000000 4.782762 7.198323 6.773572 6.762727 0.000000 6.274565 8.146427 7.116718 7.437658 2.253353 0.000000 5.686730 8.448799 9.293154 8.722562 5.007768 7.221359 0.000000 8.049211 10.453400 9.971579 10.154483 3.404547 3.667449 6.016875 0.000000 4.599131 5.786060 5.119634 6.044232 3.101953 3.610430 6.461251 5.367960 0.000000 3.189199 4.704736 4.201248 4.716039 2.832512 3.751864 6.025157 5.865596 1.518806 0.000000 4.540903 6.005033 5.066749 5.700224 2.362305 2.384260 6.711284 5.022498 1.527814 1.536355 0.000000 5.232864 6.760136 6.434382 7.206798 3.105202 4.057737 5.618316 4.618076 1.516825 2.588752 2.644833 0.000000 5.474191 5.877012 4.938915 6.358529 4.555914 4.588831 7.819081 6.522857 1.517279 2.633188 2.579268 2.531978 0.000000 2.735862 3.427928 2.742490 3.433219 4.134061 4.800436 6.991076 7.288142 2.616719 1.463450 2.581106 3.865194 3.075267 0.000000 5.183966 7.147333 6.325384 6.617859 1.353823 1.213354 6.304778 3.812207 2.650064 2.633207 1.478516 3.121419 3.864717 3.815841 0.000000 1.756509 2.373162 2.366179 2.373883 4.865700 5.810792 6.949997 8.168224 3.815751 2.493948 3.761380 4.868555 4.316160 1.334063 4.798842 0.000000 5.852509 8.481713 8.119318 7.913568 1.445823 2.707785 4.925525 2.625693 4.471904 4.269634 3.713104 4.222118 5.899868 5.534469 2.405173 6.163977 0.000000 2.718028 1.357536 1.348706 1.356701 6.303649 7.033142 8.277306 9.619523 5.066325 3.880071 5.006473 6.216330 5.241342 2.495189 6.118474 1.501502 7.587161 0.000000 5.630275 8.530748 8.541321 8.049581 2.374998 4.162655 3.684481 3.469272 5.251572 4.821306 4.710291 4.829006 6.757859 6.006222 3.644694 6.362618 1.515493 7.791488 0.000000 7.047428 9.544277 9.103268 9.139980 2.386312 2.995461 5.421699 1.152126 4.811465 5.052546 4.289996 4.246498 6.108238 6.437828 2.986502 7.234001 1.473810 8.682046 2.472776 0.000000 5.269551 8.150365 8.430072 8.014055 2.797932 4.915187 2.424530 3.936643 5.028206 4.661371 4.888872 4.348784 6.518985 5.862634 4.141447 6.146887 2.502124 7.605149 1.395290 3.132686 0.000000 6.235303 9.231725 9.307724 8.532477 3.541748 5.049252 4.169341 4.393288 6.512848 5.913219 5.816914 6.197373 8.017526 6.949020 4.698487 7.138986 2.528621 8.477399 1.392554 3.466513 2.423449 0.000000 5.525067 8.477770 9.069048 8.423814 4.102302 6.253737 1.380454 5.142773 6.139288 5.628451 6.090648 5.437541 7.602260 6.670774 5.451070 6.714312 3.781764 8.094099 2.404492 4.419488 1.389836 2.789731 0.000000 6.481104 9.550122 9.919345 8.954150 4.651906 6.371489 3.645998 5.483916 7.412988 6.718965 6.872832 7.003602 8.929281 7.666013 5.898105 7.660237 3.803988 8.948964 2.404843 4.653055 2.785348 1.397245 2.405414 0.000000 6.150460 9.193516 9.808537 8.900376 4.884466 6.891418 2.370354 5.812552 7.259186 6.600667 6.996336 6.690274 8.752838 7.544393 6.220101 7.466849 4.301091 8.769396 2.786297 5.051681 2.420283 2.424155 1.396167 1.391043 0.000000 5.134941 7.623570 8.501645 8.180102 4.849382 7.044355 1.395651 6.131979 5.616178 5.296843 6.140422 4.721945 6.849362 6.225429 6.009577 6.236561 5.132641 7.552284 4.197306 5.573354 2.822398 5.006749 2.380780 4.760455 3.611379 0.000000 6.190587 8.395331 9.236085 9.170320 5.560042 7.611599 2.390827 6.290814 5.925870 5.935807 6.693262 4.775611 7.002388 6.933427 6.616938 7.090510 5.843444 8.397107 5.078164 5.966333 3.694293 6.003489 3.429643 5.825496 4.680802 1.389267 0.000000 3.823718 6.235854 7.195603 6.855334 4.563497 6.729214 2.418886 6.576273 4.922996 4.363183 5.456448 4.345243 6.098366 5.078042 5.589008 4.948690 5.177575 6.208106 4.415912 5.865218 3.212233 5.262991 3.021459 5.149937 4.159169 1.393722 2.427057 0.000000 6.194007 7.953542 8.800517 9.005336 5.963481 7.862436 3.666294 6.871438 5.577999 5.759081 6.614845 4.434060 6.407584 6.644087 6.816165 6.855169 6.514965 8.073179 5.994065 6.595251 4.661369 7.058613 4.627140 7.020960 5.934304 2.400161 1.396101 2.792953 0.000000 3.842501 5.641560 6.637081 6.644877 5.042310 7.005907 3.682752 7.122726 4.495709 4.121297 5.357659 3.960511 5.403305 4.681269 5.818818 4.615420 5.918479 5.774227 5.438939 6.494540 4.283934 6.436402 4.330066 6.468653 5.530127 2.401859 2.795003 1.392525 2.415380 0.000000 5.160731 6.632416 7.540691 7.822153 5.728180 7.574163 4.169506 7.263150 4.863167 4.904018 5.974962 4.010166 5.578604 5.575313 6.440804 5.704643 6.547913 6.829328 6.150399 6.838090 4.907621 7.247532 4.992004 7.298559 6.291020 2.774304 2.420748 2.418712 1.394424 1.396498 0.000000 2.750233 4.914564 4.824511 4.931710 2.430393 3.974834 4.985151 5.556037 2.195666 1.081832 2.210578 2.678857 3.518589 2.164031 2.772188 2.719091 3.761226 4.216726 4.017298 4.668024 3.721849 5.090545 4.592994 5.774506 5.567399 4.329179 5.103415 3.407012 5.103499 3.409411 4.341340 0.000000 5.058121 6.093822 4.788624 5.620429 3.267778 2.583902 7.768359 5.734562 2.213639 2.246542 1.083001 3.521014 2.672419 2.755933 2.126544 3.978567 4.505818 4.984404 5.609317 5.052264 5.911326 6.621556 7.113430 7.731577 7.952032 7.200734 7.755276 6.455771 7.617312 6.287724 6.907166 3.109475 0.000000 4.955377 6.939592 6.800405 7.250675 2.442592 3.916812 4.625962 4.030454 2.182149 2.711693 2.854121 1.088173 3.487464 4.108330 2.912849 4.938799 3.414852 6.387460 3.824576 3.536788 3.265715 5.198766 4.367765 5.950689 5.617154 3.864722 4.062860 3.627153 4.016120 3.567624 3.771733 2.380874 3.886128 0.000000 5.332648 6.604879 6.512189 7.376085 4.054637 5.141372 5.659885 5.487251 2.144250 3.095936 3.526462 1.093595 2.734687 4.140734 4.169464 5.010607 5.152813 6.273024 5.556154 5.176609 4.844826 6.914800 5.743058 7.568619 7.071475 4.560401 4.416409 4.145563 3.783732 3.458445 3.244728 3.140366 4.338271 1.763899 0.000000 6.282806 7.746472 7.245598 8.132272 3.488773 3.982961 6.258448 4.190848 2.155511 3.459266 3.071469 1.094513 2.818978 4.731920 3.319773 5.835350 4.398995 7.149238 5.196812 4.071593 4.842149 6.576811 6.016565 7.478888 7.249766 5.444904 5.334714 5.266061 5.010978 4.929404 4.795503 3.647004 3.801302 1.770498 1.770622 0.000000 6.498711 6.960331 5.939946 7.403612 4.903217 4.626957 8.316212 6.305914 2.147164 3.513078 3.076530 2.738592 1.093982 4.115445 4.115138 5.385725 6.116498 6.312101 7.102639 6.072725 6.912285 8.400258 8.073199 9.383548 9.246921 7.370767 7.381304 6.783753 6.778148 6.117915 6.114282 4.328773 3.098051 3.769055 3.002801 2.581027 0.000000 5.466263 5.569384 4.914541 6.422016 5.242963 5.579967 7.836508 7.219111 2.154474 3.074332 3.459233 2.816286 1.094512 3.312859 4.749974 4.359965 6.601300 5.180586 7.287200 6.821638 6.854978 8.565719 7.809044 9.354072 9.023928 6.729553 6.777462 5.924826 5.998548 5.015108 5.057481 3.828640 3.657944 3.786255 2.573949 3.238824 1.770376 0.000000 5.497537 5.544769 4.259310 5.842484 4.969230 4.713965 8.543401 7.172918 2.187632 2.836750 2.702224 3.491874 1.091020 2.839092 4.101242 4.083434 6.338931 4.786095 7.260852 6.681064 7.158875 8.434150 8.244887 9.386998 9.308330 7.626483 7.904107 6.762454 7.345814 6.100495 6.427964 3.875575 2.383881 4.344454 3.768514 3.793123 1.764035 1.772314 0.000000 3.702615 3.629618 2.328295 3.630610 4.817624 5.039975 8.015251 7.805415 2.870622 2.189788 2.839082 4.294153 2.809630 1.084142 4.221300 2.056986 6.228710 2.649086 6.871949 7.026556 6.800748 7.834773 7.683969 8.635343 8.570348 7.207774 7.822521 6.083662 7.426804 5.570739 6.331875 3.111364 2.624106 4.748513 4.561030 5.011196 3.807912 3.098657 2.220122 0.000000 6.240090 8.818671 8.297020 7.988662 2.087647 2.550476 5.796090 3.142444 5.071407 4.754706 4.030505 5.064846 6.427691 5.874811 2.625970 6.478678 1.092185 7.813095 2.164148 2.087053 3.406125 2.637902 4.554921 4.025263 4.812197 6.101103 6.890606 6.067982 7.576336 6.830943 7.548632 4.361914 4.619546 4.362197 6.050194 5.204935 6.640721 7.224785 6.713335 6.495225 0.000000 5.151645 7.820756 8.050158 7.898599 2.582360 4.687880 2.680477 3.736828 4.242272 4.109942 4.367694 3.378791 5.682123 5.402397 3.809871 5.829221 2.692823 7.317325 2.153069 3.060540 1.080990 3.401816 2.148897 3.866295 3.400256 2.541271 3.154498 2.873168 3.901091 3.670315 4.120208 3.245064 5.435923 2.292434 3.815251 3.875553 6.030927 5.959664 6.418767 6.289042 3.741254 0.000000 6.787589 9.707680 9.600427 8.794204 3.875179 4.933673 5.252907 4.562937 6.951711 6.346114 6.052632 6.780624 8.416917 7.329490 4.819069 7.561213 2.740578 8.842160 2.154363 3.653188 3.405834 1.083873 3.873414 2.159894 3.406398 6.064183 7.048653 6.246531 8.065083 7.370061 8.207956 5.642390 6.727234 5.853962 7.596275 7.082868 8.759944 9.067273 8.738587 8.138207 2.404050 4.297372 0.000000 7.194017 10.250071 10.642424 9.519124 5.588475 7.157180 4.511595 6.321085 8.409321 7.646930 7.780953 8.061446 9.921969 8.513829 6.773219 8.427955 4.677501 9.641881 3.388194 5.519914 3.869311 2.151769 3.386885 1.083969 2.143193 5.705942 6.782523 6.083677 8.012040 7.427634 8.294855 6.718802 8.583507 7.017448 8.639662 8.531499 10.389790 10.367251 10.329255 9.477325 4.713215 4.950251 2.485447 0.000000 6.645642 9.638941 10.445089 9.419177 5.921523 7.960594 2.573783 6.816928 8.151637 7.447278 7.961998 7.556598 9.621753 8.304519 7.257917 8.100309 5.384177 9.331274 3.869726 6.105366 3.394749 3.412847 2.145833 2.163067 1.083625 3.911939 4.942133 4.521266 6.237086 5.908534 6.646670 6.386264 8.922925 6.494146 7.836335 8.156053 10.153128 9.815050 10.186270 9.357844 5.878905 4.285370 4.311238 2.488458 0.000000 7.177783 9.466040 10.266440 10.178713 6.086403 8.082770 2.599988 6.264854 6.710060 6.811470 7.422379 5.452314 7.803966 7.893315 7.185605 8.098771 6.144901 9.434444 5.317329 6.084926 3.980681 6.152173 3.616279 5.896543 4.744460 2.141423 1.083689 3.400766 2.169137 3.878464 3.411376 5.976045 8.495409 4.701163 5.161630 5.851232 8.079902 7.630095 8.741932 8.774119 7.190353 3.557501 7.192499 6.804334 4.931977 0.000000 3.116524 5.819792 6.801797 6.178161 4.389798 6.560633 2.645709 6.764490 5.084318 4.223833 5.348550 4.776966 6.326803 4.796333 5.433851 4.484619 4.983955 5.711197 4.147576 5.911371 3.160098 4.811733 2.905239 4.658839 3.792674 2.146536 3.400627 1.083304 3.876094 2.163367 3.408280 3.202920 6.294566 4.025624 4.750052 5.742219 7.097573 6.255140 6.848707 5.860474 5.738120 3.110844 5.739786 5.518455 4.159696 4.281223 0.000000 7.197496 8.772684 9.573795 9.928210 6.744424 8.511379 4.536291 7.276383 6.164750 6.547665 7.307653 4.917025 6.840070 7.449672 7.521854 7.743235 7.260131 8.930431 6.818813 7.156786 5.509016 7.911839 5.510527 7.893949 6.808357 3.382312 2.148389 3.877297 1.084347 3.399721 2.154049 5.988745 8.281963 4.635856 4.173615 5.320162 7.081026 6.368280 7.835087 8.150747 8.341687 4.702929 8.906852 8.883739 7.088487 2.496516 4.960410 0.000000 3.132517 4.586020 5.678321 5.730972 5.241653 7.058621 4.559917 7.696836 4.316196 3.754836 5.162318 4.138447 5.070341 3.995069 5.847154 3.775461 6.288306 4.807833 5.935020 6.993459 4.935203 6.904851 5.063385 7.005017 6.173703 3.384336 3.879027 2.145319 3.399252 1.084028 2.155905 3.196888 5.977340 3.931899 3.639387 5.185553 5.918067 4.615649 5.623429 4.850794 7.106965 4.361623 7.763335 7.929543 6.568552 4.962448 2.489750 4.297894 0.000000 5.560073 6.530522 7.416220 7.944778 6.371125 8.032618 5.253628 7.925083 4.971311 5.161173 6.249675 4.219325 5.393739 5.678370 6.907971 5.850482 7.312962 6.837188 7.062623 7.551895 5.877723 8.210653 6.051283 8.330535 7.356836 3.858444 3.402718 3.400111 2.153098 2.154395 1.084146 4.800885 7.087045 4.254668 3.266749 4.953848 5.907551 4.693219 6.235110 6.293681 8.297119 5.024802 9.136629 9.334834 7.723156 4.309934 4.305700 2.482952 2.484378 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2087,-1.339,-1.4824;5.1614,-1.6931,-.7103;5.5625,.4249,-.4286;4.9553,-.3201,-2.3783;-1.0378,1.9296,-.1972;-.5094,4.107,.0417;-3.2363,-2.5655,-.3933;-3.8771,3.2063,1.1809;1.168,1.5411,1.949;1.5236,.9992,.5754;1.0691,2.4585,.7312;-.0839,.99,2.6045;2.2615,1.8812,2.9442;2.9027,.7326,.1645;-.2115,2.9377,.1687;3.3001,-.2211,-.6795;-2.3396,2.2661,-.7286;4.7388,-.4472,-1.045;-2.9147,.9892,-1.3078;-3.1897,2.8051,.3479;-2.8452,-.1776,-.5458;-3.4759,.9749,-2.5822;-3.302,-1.3736,-1.0866;-3.9698,-.2279,-3.0935;-3.8787,-1.4049,-2.3577;-2.2799,-2.687,.6159;-2.7171,-2.9333,1.9113;-.9225,-2.6041,.3109;-1.7717,-3.0977,2.9254;.0116,-2.7593,1.3319;-.4098,-3.0068,2.6401;.7734,.3464,.1495;1.8349,3.222,.6722;-.829,.664,1.8815;.1804,.1296,3.2257;-.5375,1.748,3.2507;1.8684,2.5673,3.7001;2.6009,.9744,3.4547;3.126,2.359,2.4808;3.6832,1.3617,.5771;-2.24,3.0368,-1.496;-2.4188,-.1551,.4473;-3.5214,1.8834,-3.1715;-4.4096,-.251,-4.084;-4.2354,-2.3478,-2.7552;-3.7803,-2.9879,2.1138;-.6141,-2.4096,-.7093;-2.1044,-3.2894,3.9395;1.0691,-2.6904,1.1037;.3207,-3.1276,3.432; 0.1654518 0.0957626 0.0843657 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= 804 RedAO= T EigKep= 1.20D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 7.97D-07 NBFU= 801 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= 831 831 831 831 831 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50165082946 -1928.50165083 1 1.921695796748e+03 -1.110579317938e+04 3.966062502333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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. PT1714.400S 2024-10-11T09:04:16.000 -101.57470 -24.73144 -24.72501 -24.72491 -19.19438 -19.17270 -19.13377 -14.33474 -10.44971 -10.32707 -10.29355 -10.26023 -10.25038 -10.24197 -10.23370 -10.21682 -10.21553 -10.20819 -10.20644 -10.20562 -10.18745 -10.18626 -10.18497 -10.18419 -10.18243 -10.18241 -10.18166 -10.18087 -10.17781 -10.16529 -10.16185 -9.48932 -7.25406 -7.24398 -7.24376 -1.33356 -1.24768 -1.24155 -1.13590 -1.09000 -1.04708 -0.93496 -0.91343 -0.89547 -0.88160 -0.86419 -0.81839 -0.79909 -0.77230 -0.75880 -0.75566 -0.75177 -0.73937 -0.72690 -0.69754 -0.67952 -0.65036 -0.64172 -0.62686 -0.62091 -0.61648 -0.61165 -0.60985 -0.59246 -0.56675 -0.55880 -0.55451 -0.54956 -0.52235 -0.50970 -0.50661 -0.49654 -0.49076 -0.49049 -0.48538 -0.48177 -0.48054 -0.47093 -0.46048 -0.45661 -0.45336 -0.44933 -0.44692 -0.44349 -0.43457 -0.43213 -0.43005 -0.42568 -0.42182 -0.41775 -0.40862 -0.40439 -0.39956 -0.39637 -0.38939 -0.38582 -0.38433 -0.38315 -0.37733 -0.37274 -0.36766 -0.36442 -0.35839 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0.26179 0.26456 0.26601 0.26706 0.26868 0.27023 0.27358 0.27564 0.27944 0.28161 0.28485 0.28670 0.29078 0.29268 0.29459 0.29766 0.30253 0.30413 0.30615 0.30958 0.31284 0.31340 0.31734 0.31922 0.32172 0.32388 0.32888 0.33181 0.33377 0.33494 0.33810 0.34083 0.34369 0.34763 0.34897 0.35245 0.35742 0.35974 0.36101 0.36445 0.36659 0.36788 0.36960 0.37526 0.37918 0.38109 0.38322 0.38606 0.39181 0.39456 0.39718 0.40339 0.40786 0.41178 0.41561 0.42019 0.42139 0.42926 0.43212 0.43543 0.44107 0.44234 0.45550 0.45971 0.45984 0.46879 0.47326 0.48236 0.49094 0.49410 0.49723 0.50289 0.50639 0.51194 0.52011 0.52830 0.53583 0.54335 0.54655 0.55196 0.55923 0.56700 0.56860 0.56917 0.57121 0.57451 0.57953 0.58438 0.59101 0.59289 0.59720 0.60130 0.60381 0.61292 0.61994 0.62231 0.62740 0.63061 0.63199 0.63917 0.63965 0.64820 0.64922 0.65463 0.66000 0.66250 0.66714 0.67042 0.67568 0.67931 0.68254 0.68455 0.68721 0.69300 0.69443 0.70032 0.70244 0.70658 0.70921 0.71143 0.71424 0.71580 0.72079 0.73009 0.73300 0.73509 0.74183 0.74610 0.74927 0.75182 0.75342 0.75796 0.76216 0.76769 0.76932 0.77563 0.77702 0.77894 0.78322 0.79419 0.79705 0.80470 0.80630 0.81097 0.81443 0.82043 0.82500 0.83083 0.83850 0.84619 0.84859 0.84942 0.85647 0.86305 0.86666 0.87015 0.87316 0.87708 0.88881 0.89759 0.90460 0.91173 0.91401 0.91625 0.93095 0.93144 0.93417 0.93882 0.94616 0.95400 0.95721 0.95945 0.96733 0.96793 0.97177 0.98062 0.98154 0.98688 0.99523 1.01047 1.01373 1.02196 1.02717 1.03137 1.04382 1.04860 1.05643 1.05989 1.06371 1.06680 1.07157 1.07670 1.08750 1.09684 1.10204 1.10767 1.11469 1.12857 1.13214 1.14230 1.14922 1.16144 1.16383 1.16627 1.17739 1.18256 1.19654 1.19996 1.21231 1.21816 1.23886 1.25225 1.25707 1.27517 1.28647 1.28801 1.30304 1.31361 1.32277 1.32553 1.33337 1.35129 1.35575 1.36657 1.37913 1.38879 1.39143 1.39614 1.39771 1.40625 1.41310 1.42399 1.42662 1.43200 1.44795 1.45064 1.45412 1.46107 1.47509 1.48013 1.48505 1.48888 1.49206 1.49696 1.50749 1.51565 1.52258 1.52694 1.53223 1.53369 1.53766 1.54142 1.54562 1.54907 1.55425 1.56198 1.56400 1.57073 1.57631 1.57961 1.58686 1.59976 1.60659 1.60750 1.61795 1.62128 1.62503 1.63606 1.64585 1.64962 1.65475 1.66022 1.66403 1.67553 1.68108 1.68302 1.68744 1.69143 1.69845 1.70576 1.71934 1.72365 1.73322 1.73537 1.73831 1.74970 1.75200 1.75880 1.76501 1.77218 1.77791 1.78730 1.79602 1.80422 1.81264 1.81824 1.82775 1.82963 1.84275 1.84783 1.85483 1.85830 1.86741 1.87956 1.88557 1.89209 1.90951 1.91527 1.91988 1.92475 1.92771 1.93056 1.94040 1.94219 1.95627 1.96012 1.96450 1.96666 1.98291 1.98361 1.99482 1.99701 2.00199 2.00549 2.01618 2.02467 2.02964 2.03470 2.03973 2.04422 2.05094 2.06029 2.07146 2.07918 2.08422 2.09002 2.09647 2.10415 2.10510 2.10849 2.11297 2.13105 2.13371 2.15158 2.16055 2.18866 2.20716 2.20870 2.21721 2.22785 2.23762 2.25058 2.25677 2.26886 2.28407 2.30958 2.32643 2.33695 2.33903 2.34500 2.35701 2.38178 2.39322 2.40319 2.41747 2.42130 2.42361 2.44568 2.46805 2.47285 2.48386 2.48628 2.49839 2.50372 2.50785 2.52789 2.53947 2.55003 2.57423 2.57948 2.58274 2.60940 2.61652 2.62743 2.63776 2.64970 2.65828 2.66445 2.67319 2.68490 2.69069 2.69744 2.70865 2.71698 2.72838 2.73162 2.73799 2.74459 2.75110 2.75891 2.76489 2.77049 2.77443 2.78051 2.78214 2.78860 2.79899 2.80220 2.80592 2.81360 2.82055 2.82854 2.83340 2.84009 2.84460 2.86068 2.87110 2.87315 2.87991 2.88723 2.89211 2.89487 2.89925 2.91023 2.92233 2.93037 2.94019 2.94555 2.95070 2.95970 2.97229 2.98175 2.98686 2.99534 3.00532 3.01954 3.02516 3.05251 3.05546 3.07313 3.07959 3.09551 3.10564 3.11285 3.11661 3.14003 3.15165 3.15654 3.17319 3.17879 3.18813 3.19742 3.21275 3.23428 3.24971 3.25723 3.28062 3.30236 3.33238 3.34598 3.36197 3.37737 3.38289 3.39774 3.41303 3.44847 3.44929 3.52362 3.52845 3.54593 3.55300 3.57941 3.59322 3.62441 3.65029 3.66378 3.67201 3.69865 3.70949 3.71436 3.72970 3.73311 3.73771 3.75368 3.75694 3.76756 3.78447 3.80678 3.83012 3.84886 3.85816 3.89052 3.89607 3.90938 3.91643 3.98752 3.99351 4.00730 4.02020 4.02366 4.03539 4.08977 4.10107 4.12247 4.14466 4.15194 4.15263 4.15666 4.17803 4.18048 4.18357 4.23407 4.24820 4.31496 4.35794 4.53625 4.55770 4.64899 4.69075 4.84035 4.85149 4.89472 4.92265 5.09672 5.12577 5.15693 5.23612 5.42823 5.44581 5.65019 5.86960 5.88205 6.30135 6.34271 6.36376 6.36722 6.37409 6.40267 6.45662 6.70762 6.75040 9.85240 23.47271 23.60214 23.62529 23.63560 23.77513 23.80075 23.86556 23.89066 23.94345 23.95348 23.96437 23.97674 23.98989 24.01773 24.02166 24.06936 24.07708 24.09077 24.09727 24.17960 24.19133 24.19458 24.34839 26.00429 26.29598 26.72942 35.87550 49.93151 49.98598 50.01265 66.73540 66.74988 66.80738 215.86045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C 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 H H 0.440175 -0.089297 -0.151710 -0.087733 0.126001 -0.293563 -0.003414 -0.328926 -0.100805 0.348697 -0.566587 -0.495684 -0.401637 -0.594753 0.041219 -0.815167 0.317515 0.982319 0.777281 -0.424990 0.864537 -0.377017 -0.919752 -0.222598 -0.597193 -0.436251 -0.235461 0.039921 -0.019112 0.143348 -0.322455 0.219590 0.205100 0.144060 0.171528 0.173322 0.176012 0.170137 0.152357 0.193451 0.244991 0.213194 0.155814 0.169551 0.166273 0.165496 0.174554 0.164765 0.184139 0.158760 -0.00000 1.4260 -1.7578 0.7439 2.3826 -210.8468 -214.3036 -170.1760 21.6619 27.6968 -12.2241 -12.4047 -15.8614 28.2661 21.6619 27.6968 -12.2241 84.6475 -92.5806 -17.2780 103.2736 -21.9952 -30.3293 -12.3697 -17.1814 -34.0521 49.2176 -10451.7892 -5781.6293 -3057.7674 400.9786 310.9149 168.3673 -79.2609 87.0754 -72.9383 -2613.3766 -2018.5517 -1275.1050 -167.1724 119.7178 78.8243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 APULGAR 2024-10-11T00:00:00.000 0 Wavefunction Cyhalothrin CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5016508 RMSD=9.385e-09 Dipole=0.8297553,0.3620959,-0.2431265 Quadrupole=-12.3489342,0.0591681,12.2897662,-18.1710038,-24.8269122,0.7376764 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.2092680476 0.7620057918 1.7370093697 0 5.1486782362 -0.1307730047 1.688928511 0 4.7269002978 -2.257953398 1.8412147577 0 4.1298566048 -0.910652184 3.4392057711 0 -1.7809640152 -1.3701761383 0.1856679634 0 -2.1188716223 -3.5857024984 0.4198907059 0 -2.0310272135 3.5206378588 -0.8608245723 0 -4.6037903696 -1.8603895485 -1.6534300468 0 0.7390251783 -2.2945335534 -1.3691076691 0 1.0321593172 -1.6037855963 -0.0486106411 0 0.0751827297 -2.8049377082 -0.0912127769 0 -0.0589037884 -1.5116926473 -2.394401633 0 1.7667970071 -3.2196418842 -1.9936026758 0 2.3094828668 -1.7471151778 0.6510944638 0 -1.3677286287 -2.6593442413 0.1965686332 0 2.8952757709 -0.8223182086 1.4135390421 0 -3.1814479451 -1.0951162627 0.4167300574 0 4.2184169056 -1.0340074922 2.0910301256 0 -3.2997014714 0.4003012139 0.632281645 0 -3.9717931772 -1.5404676439 -0.7447917881 0 -2.6442614103 1.2544714756 -0.2552008565 0 -4.0242143846 0.9096461096 1.7069235153 0 -2.6809156542 2.6261464988 -0.0342759898 0 -4.0864379616 2.293547457 1.8892365063 0 -3.4120949465 3.1556683095 1.0307433207 0 -0.9430582894 3.0587225132 -1.6029834212 0 -1.0134102591 3.1296699391 -2.9886528302 0 0.1958247889 2.5810224179 -0.9570661492 0 0.0823795866 2.7093809308 -3.74476046 0 1.2790323423 2.1547085859 -1.7212930506 0 1.2255896451 2.2181566749 -3.1153249286 0 0.5372013967 -0.6492585742 0.0707837119 0 0.455581947 -3.7510387929 0.2735889609 0 -0.729958331 -0.7853505856 -1.9402719977 0 0.6270847179 -0.9702635825 -3.0518390889 0 -0.6530949726 -2.1928120755 -3.0116302162 0 1.2746619871 -3.8825668415 -2.7113277663 0 2.5193687222 -2.6362744924 -2.5333017751 0 2.2776675142 -3.8458394945 -1.2606554409 0 2.8387868936 -2.6876782253 0.548418852 0 -3.5294225579 -1.6479991044 1.2920033271 0 -2.0940630636 0.8510389772 -1.0936896064 0 -4.5260713419 0.240562459 2.3963051613 0 -4.6479994776 2.701587313 2.7217867978 0 -3.4327361513 4.2290096145 1.1782392143 0 -1.9159031815 3.503046759 -3.4582030827 0 0.2185870895 2.5373114977 0.1251162525 0 0.0354676673 2.7604543372 -4.8268879859 0 2.1662053376 1.7763807598 -1.2264093778 0 2.0713667805 1.8857888019 -3.7065650211 Gaussian 16 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2093,.762,1.737;5.1487,-.1308,1.6889;4.7269,-2.258,1.8412;4.1299,-.9107,3.4392;-1.781,-1.3702,.1857;-2.1189,-3.5857,.4199;-2.031,3.5206,-.8608;-4.6038,-1.8604,-1.6534;.739,-2.2945,-1.3691;1.0322,-1.6038,-.0486;.0752,-2.8049,-.0912;-.0589,-1.5117,-2.3944;1.7668,-3.2196,-1.9936;2.3095,-1.7471,.6511;-1.3677,-2.6593,.1966;2.8953,-.8223,1.4135;-3.1814,-1.0951,.4167;4.2184,-1.034,2.091;-3.2997,.4003,.6323;-3.9718,-1.5405,-.7448;-2.6443,1.2545,-.2552;-4.0242,.9096,1.7069;-2.6809,2.6261,-.0343;-4.0864,2.2935,1.8892;-3.4121,3.1557,1.0307;-.9431,3.0587,-1.603;-1.0134,3.1297,-2.9887;.1958,2.581,-.9571;.0824,2.7094,-3.7448;1.279,2.1547,-1.7213;1.2256,2.2182,-3.1153;.5372,-.6493,.0708;.4556,-3.751,.2736;-.73,-.7854,-1.9403;.6271,-.9703,-3.0518;-.6531,-2.1928,-3.0116;1.2747,-3.8826,-2.7113;2.5194,-2.6363,-2.5333;2.2777,-3.8458,-1.2607;2.8388,-2.6877,.5484;-3.5294,-1.648,1.292;-2.0941,.851,-1.0937;-4.5261,.2406,2.3963;-4.648,2.7016,2.7218;-3.4327,4.229,1.1782;-1.9159,3.503,-3.4582;.2186,2.5373,.1251;.0355,2.7605,-4.8269;2.1662,1.7764,-1.2264;2.0714,1.8858,-3.7066; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cyhalothrin CONF38 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 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 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 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 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 835 A 804 A 804 1285 835 116 116 3289.5908396052 50 50 50 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 -0.0613865966 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.072377 0.000000 3.933127 2.173933 0.000000 3.063318 2.170180 2.173766 0.000000 4.782762 7.198323 6.773572 6.762727 0.000000 6.274565 8.146427 7.116718 7.437658 2.253353 0.000000 5.686730 8.448799 9.293154 8.722562 5.007768 7.221359 0.000000 8.049211 10.453400 9.971579 10.154483 3.404547 3.667449 6.016875 0.000000 4.599131 5.786060 5.119634 6.044232 3.101953 3.610430 6.461251 5.367960 0.000000 3.189199 4.704736 4.201248 4.716039 2.832512 3.751864 6.025157 5.865596 1.518806 0.000000 4.540903 6.005033 5.066749 5.700224 2.362305 2.384260 6.711284 5.022498 1.527814 1.536355 0.000000 5.232864 6.760136 6.434382 7.206798 3.105202 4.057737 5.618316 4.618076 1.516825 2.588752 2.644833 0.000000 5.474191 5.877012 4.938915 6.358529 4.555914 4.588831 7.819081 6.522857 1.517279 2.633188 2.579268 2.531978 0.000000 2.735862 3.427928 2.742490 3.433219 4.134061 4.800436 6.991076 7.288142 2.616719 1.463450 2.581106 3.865194 3.075267 0.000000 5.183966 7.147333 6.325384 6.617859 1.353823 1.213354 6.304778 3.812207 2.650064 2.633207 1.478516 3.121419 3.864717 3.815841 0.000000 1.756509 2.373162 2.366179 2.373883 4.865700 5.810792 6.949997 8.168224 3.815751 2.493948 3.761380 4.868555 4.316160 1.334063 4.798842 0.000000 5.852509 8.481713 8.119318 7.913568 1.445823 2.707785 4.925525 2.625693 4.471904 4.269634 3.713104 4.222118 5.899868 5.534469 2.405173 6.163977 0.000000 2.718028 1.357536 1.348706 1.356701 6.303649 7.033142 8.277306 9.619523 5.066325 3.880071 5.006473 6.216330 5.241342 2.495189 6.118474 1.501502 7.587161 0.000000 5.630275 8.530748 8.541321 8.049581 2.374998 4.162655 3.684481 3.469272 5.251572 4.821306 4.710291 4.829006 6.757859 6.006222 3.644694 6.362618 1.515493 7.791488 0.000000 7.047428 9.544277 9.103268 9.139980 2.386312 2.995461 5.421699 1.152126 4.811465 5.052546 4.289996 4.246498 6.108238 6.437828 2.986502 7.234001 1.473810 8.682046 2.472776 0.000000 5.269551 8.150365 8.430072 8.014055 2.797932 4.915187 2.424530 3.936643 5.028206 4.661371 4.888872 4.348784 6.518985 5.862634 4.141447 6.146887 2.502124 7.605149 1.395290 3.132686 0.000000 6.235303 9.231725 9.307724 8.532477 3.541748 5.049252 4.169341 4.393288 6.512848 5.913219 5.816914 6.197373 8.017526 6.949020 4.698487 7.138986 2.528621 8.477399 1.392554 3.466513 2.423449 0.000000 5.525067 8.477770 9.069048 8.423814 4.102302 6.253737 1.380454 5.142773 6.139288 5.628451 6.090648 5.437541 7.602260 6.670774 5.451070 6.714312 3.781764 8.094099 2.404492 4.419488 1.389836 2.789731 0.000000 6.481104 9.550122 9.919345 8.954150 4.651906 6.371489 3.645998 5.483916 7.412988 6.718965 6.872832 7.003602 8.929281 7.666013 5.898105 7.660237 3.803988 8.948964 2.404843 4.653055 2.785348 1.397245 2.405414 0.000000 6.150460 9.193516 9.808537 8.900376 4.884466 6.891418 2.370354 5.812552 7.259186 6.600667 6.996336 6.690274 8.752838 7.544393 6.220101 7.466849 4.301091 8.769396 2.786297 5.051681 2.420283 2.424155 1.396167 1.391043 0.000000 5.134941 7.623570 8.501645 8.180102 4.849382 7.044355 1.395651 6.131979 5.616178 5.296843 6.140422 4.721945 6.849362 6.225429 6.009577 6.236561 5.132641 7.552284 4.197306 5.573354 2.822398 5.006749 2.380780 4.760455 3.611379 0.000000 6.190587 8.395331 9.236085 9.170320 5.560042 7.611599 2.390827 6.290814 5.925870 5.935807 6.693262 4.775611 7.002388 6.933427 6.616938 7.090510 5.843444 8.397107 5.078164 5.966333 3.694293 6.003489 3.429643 5.825496 4.680802 1.389267 0.000000 3.823718 6.235854 7.195603 6.855334 4.563497 6.729214 2.418886 6.576273 4.922996 4.363183 5.456448 4.345243 6.098366 5.078042 5.589008 4.948690 5.177575 6.208106 4.415912 5.865218 3.212233 5.262991 3.021459 5.149937 4.159169 1.393722 2.427057 0.000000 6.194007 7.953542 8.800517 9.005336 5.963481 7.862436 3.666294 6.871438 5.577999 5.759081 6.614845 4.434060 6.407584 6.644087 6.816165 6.855169 6.514965 8.073179 5.994065 6.595251 4.661369 7.058613 4.627140 7.020960 5.934304 2.400161 1.396101 2.792953 0.000000 3.842501 5.641560 6.637081 6.644877 5.042310 7.005907 3.682752 7.122726 4.495709 4.121297 5.357659 3.960511 5.403305 4.681269 5.818818 4.615420 5.918479 5.774227 5.438939 6.494540 4.283934 6.436402 4.330066 6.468653 5.530127 2.401859 2.795003 1.392525 2.415380 0.000000 5.160731 6.632416 7.540691 7.822153 5.728180 7.574163 4.169506 7.263150 4.863167 4.904018 5.974962 4.010166 5.578604 5.575313 6.440804 5.704643 6.547913 6.829328 6.150399 6.838090 4.907621 7.247532 4.992004 7.298559 6.291020 2.774304 2.420748 2.418712 1.394424 1.396498 0.000000 2.750233 4.914564 4.824511 4.931710 2.430393 3.974834 4.985151 5.556037 2.195666 1.081832 2.210578 2.678857 3.518589 2.164031 2.772188 2.719091 3.761226 4.216726 4.017298 4.668024 3.721849 5.090545 4.592994 5.774506 5.567399 4.329179 5.103415 3.407012 5.103499 3.409411 4.341340 0.000000 5.058121 6.093822 4.788624 5.620429 3.267778 2.583902 7.768359 5.734562 2.213639 2.246542 1.083001 3.521014 2.672419 2.755933 2.126544 3.978567 4.505818 4.984404 5.609317 5.052264 5.911326 6.621556 7.113430 7.731577 7.952032 7.200734 7.755276 6.455771 7.617312 6.287724 6.907166 3.109475 0.000000 4.955377 6.939592 6.800405 7.250675 2.442592 3.916812 4.625962 4.030454 2.182149 2.711693 2.854121 1.088173 3.487464 4.108330 2.912849 4.938799 3.414852 6.387460 3.824576 3.536788 3.265715 5.198766 4.367765 5.950689 5.617154 3.864722 4.062860 3.627153 4.016120 3.567624 3.771733 2.380874 3.886128 0.000000 5.332648 6.604879 6.512189 7.376085 4.054637 5.141372 5.659885 5.487251 2.144250 3.095936 3.526462 1.093595 2.734687 4.140734 4.169464 5.010607 5.152813 6.273024 5.556154 5.176609 4.844826 6.914800 5.743058 7.568619 7.071475 4.560401 4.416409 4.145563 3.783732 3.458445 3.244728 3.140366 4.338271 1.763899 0.000000 6.282806 7.746472 7.245598 8.132272 3.488773 3.982961 6.258448 4.190848 2.155511 3.459266 3.071469 1.094513 2.818978 4.731920 3.319773 5.835350 4.398995 7.149238 5.196812 4.071593 4.842149 6.576811 6.016565 7.478888 7.249766 5.444904 5.334714 5.266061 5.010978 4.929404 4.795503 3.647004 3.801302 1.770498 1.770622 0.000000 6.498711 6.960331 5.939946 7.403612 4.903217 4.626957 8.316212 6.305914 2.147164 3.513078 3.076530 2.738592 1.093982 4.115445 4.115138 5.385725 6.116498 6.312101 7.102639 6.072725 6.912285 8.400258 8.073199 9.383548 9.246921 7.370767 7.381304 6.783753 6.778148 6.117915 6.114282 4.328773 3.098051 3.769055 3.002801 2.581027 0.000000 5.466263 5.569384 4.914541 6.422016 5.242963 5.579967 7.836508 7.219111 2.154474 3.074332 3.459233 2.816286 1.094512 3.312859 4.749974 4.359965 6.601300 5.180586 7.287200 6.821638 6.854978 8.565719 7.809044 9.354072 9.023928 6.729553 6.777462 5.924826 5.998548 5.015108 5.057481 3.828640 3.657944 3.786255 2.573949 3.238824 1.770376 0.000000 5.497537 5.544769 4.259310 5.842484 4.969230 4.713965 8.543401 7.172918 2.187632 2.836750 2.702224 3.491874 1.091020 2.839092 4.101242 4.083434 6.338931 4.786095 7.260852 6.681064 7.158875 8.434150 8.244887 9.386998 9.308330 7.626483 7.904107 6.762454 7.345814 6.100495 6.427964 3.875575 2.383881 4.344454 3.768514 3.793123 1.764035 1.772314 0.000000 3.702615 3.629618 2.328295 3.630610 4.817624 5.039975 8.015251 7.805415 2.870622 2.189788 2.839082 4.294153 2.809630 1.084142 4.221300 2.056986 6.228710 2.649086 6.871949 7.026556 6.800748 7.834773 7.683969 8.635343 8.570348 7.207774 7.822521 6.083662 7.426804 5.570739 6.331875 3.111364 2.624106 4.748513 4.561030 5.011196 3.807912 3.098657 2.220122 0.000000 6.240090 8.818671 8.297020 7.988662 2.087647 2.550476 5.796090 3.142444 5.071407 4.754706 4.030505 5.064846 6.427691 5.874811 2.625970 6.478678 1.092185 7.813095 2.164148 2.087053 3.406125 2.637902 4.554921 4.025263 4.812197 6.101103 6.890606 6.067982 7.576336 6.830943 7.548632 4.361914 4.619546 4.362197 6.050194 5.204935 6.640721 7.224785 6.713335 6.495225 0.000000 5.151645 7.820756 8.050158 7.898599 2.582360 4.687880 2.680477 3.736828 4.242272 4.109942 4.367694 3.378791 5.682123 5.402397 3.809871 5.829221 2.692823 7.317325 2.153069 3.060540 1.080990 3.401816 2.148897 3.866295 3.400256 2.541271 3.154498 2.873168 3.901091 3.670315 4.120208 3.245064 5.435923 2.292434 3.815251 3.875553 6.030927 5.959664 6.418767 6.289042 3.741254 0.000000 6.787589 9.707680 9.600427 8.794204 3.875179 4.933673 5.252907 4.562937 6.951711 6.346114 6.052632 6.780624 8.416917 7.329490 4.819069 7.561213 2.740578 8.842160 2.154363 3.653188 3.405834 1.083873 3.873414 2.159894 3.406398 6.064183 7.048653 6.246531 8.065083 7.370061 8.207956 5.642390 6.727234 5.853962 7.596275 7.082868 8.759944 9.067273 8.738587 8.138207 2.404050 4.297372 0.000000 7.194017 10.250071 10.642424 9.519124 5.588475 7.157180 4.511595 6.321085 8.409321 7.646930 7.780953 8.061446 9.921969 8.513829 6.773219 8.427955 4.677501 9.641881 3.388194 5.519914 3.869311 2.151769 3.386885 1.083969 2.143193 5.705942 6.782523 6.083677 8.012040 7.427634 8.294855 6.718802 8.583507 7.017448 8.639662 8.531499 10.389790 10.367251 10.329255 9.477325 4.713215 4.950251 2.485447 0.000000 6.645642 9.638941 10.445089 9.419177 5.921523 7.960594 2.573783 6.816928 8.151637 7.447278 7.961998 7.556598 9.621753 8.304519 7.257917 8.100309 5.384177 9.331274 3.869726 6.105366 3.394749 3.412847 2.145833 2.163067 1.083625 3.911939 4.942133 4.521266 6.237086 5.908534 6.646670 6.386264 8.922925 6.494146 7.836335 8.156053 10.153128 9.815050 10.186270 9.357844 5.878905 4.285370 4.311238 2.488458 0.000000 7.177783 9.466040 10.266440 10.178713 6.086403 8.082770 2.599988 6.264854 6.710060 6.811470 7.422379 5.452314 7.803966 7.893315 7.185605 8.098771 6.144901 9.434444 5.317329 6.084926 3.980681 6.152173 3.616279 5.896543 4.744460 2.141423 1.083689 3.400766 2.169137 3.878464 3.411376 5.976045 8.495409 4.701163 5.161630 5.851232 8.079902 7.630095 8.741932 8.774119 7.190353 3.557501 7.192499 6.804334 4.931977 0.000000 3.116524 5.819792 6.801797 6.178161 4.389798 6.560633 2.645709 6.764490 5.084318 4.223833 5.348550 4.776966 6.326803 4.796333 5.433851 4.484619 4.983955 5.711197 4.147576 5.911371 3.160098 4.811733 2.905239 4.658839 3.792674 2.146536 3.400627 1.083304 3.876094 2.163367 3.408280 3.202920 6.294566 4.025624 4.750052 5.742219 7.097573 6.255140 6.848707 5.860474 5.738120 3.110844 5.739786 5.518455 4.159696 4.281223 0.000000 7.197496 8.772684 9.573795 9.928210 6.744424 8.511379 4.536291 7.276383 6.164750 6.547665 7.307653 4.917025 6.840070 7.449672 7.521854 7.743235 7.260131 8.930431 6.818813 7.156786 5.509016 7.911839 5.510527 7.893949 6.808357 3.382312 2.148389 3.877297 1.084347 3.399721 2.154049 5.988745 8.281963 4.635856 4.173615 5.320162 7.081026 6.368280 7.835087 8.150747 8.341687 4.702929 8.906852 8.883739 7.088487 2.496516 4.960410 0.000000 3.132517 4.586020 5.678321 5.730972 5.241653 7.058621 4.559917 7.696836 4.316196 3.754836 5.162318 4.138447 5.070341 3.995069 5.847154 3.775461 6.288306 4.807833 5.935020 6.993459 4.935203 6.904851 5.063385 7.005017 6.173703 3.384336 3.879027 2.145319 3.399252 1.084028 2.155905 3.196888 5.977340 3.931899 3.639387 5.185553 5.918067 4.615649 5.623429 4.850794 7.106965 4.361623 7.763335 7.929543 6.568552 4.962448 2.489750 4.297894 0.000000 5.560073 6.530522 7.416220 7.944778 6.371125 8.032618 5.253628 7.925083 4.971311 5.161173 6.249675 4.219325 5.393739 5.678370 6.907971 5.850482 7.312962 6.837188 7.062623 7.551895 5.877723 8.210653 6.051283 8.330535 7.356836 3.858444 3.402718 3.400111 2.153098 2.154395 1.084146 4.800885 7.087045 4.254668 3.266749 4.953848 5.907551 4.693219 6.235110 6.293681 8.297119 5.024802 9.136629 9.334834 7.723156 4.309934 4.305700 2.482952 2.484378 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2087,-1.339,-1.4824;5.1614,-1.6931,-.7103;5.5625,.4249,-.4286;4.9553,-.3201,-2.3783;-1.0378,1.9296,-.1972;-.5094,4.107,.0417;-3.2363,-2.5655,-.3933;-3.8771,3.2063,1.1809;1.168,1.5411,1.949;1.5236,.9992,.5754;1.0691,2.4585,.7312;-.0839,.99,2.6045;2.2615,1.8812,2.9442;2.9027,.7326,.1645;-.2115,2.9377,.1687;3.3001,-.2211,-.6795;-2.3396,2.2661,-.7286;4.7388,-.4472,-1.045;-2.9147,.9892,-1.3078;-3.1897,2.8051,.3479;-2.8452,-.1776,-.5458;-3.4759,.9749,-2.5822;-3.302,-1.3736,-1.0866;-3.9698,-.2279,-3.0935;-3.8787,-1.4049,-2.3577;-2.2799,-2.687,.6159;-2.7171,-2.9333,1.9113;-.9225,-2.6041,.3109;-1.7717,-3.0977,2.9254;.0116,-2.7593,1.3319;-.4098,-3.0068,2.6401;.7734,.3464,.1495;1.8349,3.222,.6722;-.829,.664,1.8815;.1804,.1296,3.2257;-.5375,1.748,3.2507;1.8684,2.5673,3.7001;2.6009,.9744,3.4547;3.126,2.359,2.4808;3.6832,1.3617,.5771;-2.24,3.0368,-1.496;-2.4188,-.1551,.4473;-3.5214,1.8834,-3.1715;-4.4096,-.251,-4.084;-4.2354,-2.3478,-2.7552;-3.7803,-2.9879,2.1138;-.6141,-2.4096,-.7093;-2.1044,-3.2894,3.9395;1.0691,-2.6904,1.1037;.3207,-3.1276,3.432; 0.1654518 0.0957626 0.0843657 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= 804 RedAO= T EigKep= 1.20D-06 NBF= 804 NBsUse= 801 1.00D-06 EigRej= 7.97D-07 NBFU= 801 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= 831 831 831 831 831 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50165082946 -1928.50165083 1 1.921695796748e+03 -1.110579317938e+04 3.966062502333e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414167521 LenY= 1413469461 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 4.5653 271.58 0.0721 0.000 113 119 -0.11038 116 117 -0.17197 116 118 0.65621 -1928.33387830 2 Singlet-A 4.7405 261.54 0.0002 0.000 116 117 0.68363 116 118 0.17484 3 Singlet-A 5.0922 243.48 0.0797 0.000 112 119 0.12140 113 122 0.11866 114 118 0.10279 115 118 0.20457 115 119 -0.12485 116 119 0.36213 116 120 0.43717 116 121 -0.16171 4 Singlet-A 5.1002 243.10 0.0843 0.000 113 118 0.10515 113 122 -0.10951 116 119 0.56978 116 120 -0.33323 5 Singlet-A 5.2292 237.10 0.2044 0.000 110 117 -0.13428 110 121 0.11715 111 117 -0.10977 114 117 0.53135 114 121 -0.17904 115 117 -0.31356 6 Singlet-A 5.2648 235.49 0.0269 0.000 113 118 -0.14266 114 117 -0.13457 114 118 0.20451 115 117 -0.13355 115 118 0.51941 116 120 -0.29627 7 Singlet-A 5.3736 230.73 0.0006 0.000 114 117 0.31321 115 117 0.58983 115 118 0.16796 8 Singlet-A 5.4229 228.63 0.0171 0.000 112 118 0.11758 113 118 0.13370 114 118 0.45768 115 119 0.10874 116 120 0.13607 116 121 0.30368 116 122 0.30622 9 Singlet-A 5.4317 228.26 0.0017 0.000 113 117 0.27648 113 118 -0.13766 114 118 0.41996 115 118 -0.27831 116 120 -0.12638 116 121 -0.27849 116 122 -0.16469 10 Singlet-A 5.4609 227.04 0.0141 0.000 113 117 0.60908 113 118 0.21751 114 118 -0.14582 116 122 0.16777 PT85947.800S 2024-10-11T14:25:52.000 -101.57470 -24.73144 -24.72501 -24.72491 -19.19438 -19.17270 -19.13377 -14.33474 -10.44971 -10.32707 -10.29355 -10.26023 -10.25038 -10.24197 -10.23370 -10.21682 -10.21553 -10.20819 -10.20644 -10.20562 -10.18745 -10.18626 -10.18497 -10.18419 -10.18243 -10.18241 -10.18166 -10.18087 -10.17781 -10.16529 -10.16185 -9.48932 -7.25406 -7.24398 -7.24376 -1.33356 -1.24768 -1.24155 -1.13590 -1.09000 -1.04708 -0.93496 -0.91343 -0.89547 -0.88160 -0.86419 -0.81839 -0.79909 -0.77230 -0.75880 -0.75566 -0.75177 -0.73937 -0.72690 -0.69754 -0.67952 -0.65036 -0.64172 -0.62686 -0.62091 -0.61648 -0.61165 -0.60985 -0.59246 -0.56675 -0.55880 -0.55451 -0.54956 -0.52235 -0.50970 -0.50661 -0.49654 -0.49076 -0.49049 -0.48538 -0.48177 -0.48054 -0.47093 -0.46048 -0.45661 -0.45336 -0.44933 -0.44692 -0.44349 -0.43457 -0.43213 -0.43005 -0.42568 -0.42182 -0.41775 -0.40862 -0.40439 -0.39956 -0.39637 -0.38939 -0.38582 -0.38433 -0.38315 -0.37733 -0.37274 -0.36766 -0.36442 -0.35839 -0.35148 -0.34793 -0.34091 -0.33775 -0.33718 -0.33671 -0.31236 -0.29663 -0.27337 -0.26608 -0.26349 -0.26266 -0.23873 -0.04754 -0.04534 -0.02645 -0.02216 -0.01797 -0.01374 -0.00934 -0.00013 0.00327 0.00869 0.01368 0.01735 0.01992 0.02506 0.02962 0.03292 0.03438 0.03753 0.04178 0.04501 0.04974 0.05154 0.05338 0.05523 0.06073 0.06422 0.06720 0.07108 0.07386 0.07496 0.07882 0.07966 0.08504 0.09145 0.09199 0.09429 0.09699 0.09925 0.10187 0.10197 0.10866 0.10901 0.11064 0.11619 0.11718 0.12056 0.12183 0.12342 0.12532 0.13171 0.13379 0.13502 0.13552 0.13944 0.14205 0.14369 0.14562 0.14890 0.15282 0.15485 0.15545 0.15701 0.16009 0.16137 0.16405 0.16677 0.16858 0.17228 0.17322 0.17638 0.17873 0.18021 0.18421 0.18590 0.18887 0.18949 0.19229 0.19664 0.19773 0.19950 0.20017 0.20138 0.20586 0.20667 0.21048 0.21306 0.21459 0.21680 0.21887 0.22165 0.22227 0.22388 0.22583 0.22683 0.22943 0.23053 0.23403 0.23557 0.23899 0.23943 0.24137 0.24406 0.24511 0.24721 0.24936 0.25223 0.25686 0.25729 0.26003 0.26179 0.26456 0.26601 0.26706 0.26868 0.27023 0.27358 0.27564 0.27944 0.28161 0.28485 0.28670 0.29078 0.29268 0.29459 0.29766 0.30253 0.30413 0.30615 0.30958 0.31284 0.31340 0.31734 0.31922 0.32172 0.32388 0.32888 0.33181 0.33377 0.33494 0.33810 0.34083 0.34369 0.34763 0.34897 0.35245 0.35742 0.35974 0.36101 0.36445 0.36659 0.36788 0.36960 0.37526 0.37918 0.38109 0.38322 0.38606 0.39181 0.39456 0.39718 0.40339 0.40786 0.41178 0.41561 0.42019 0.42139 0.42926 0.43212 0.43543 0.44107 0.44234 0.45550 0.45971 0.45984 0.46879 0.47326 0.48236 0.49094 0.49410 0.49723 0.50289 0.50639 0.51194 0.52011 0.52830 0.53583 0.54335 0.54655 0.55196 0.55923 0.56700 0.56860 0.56917 0.57121 0.57451 0.57953 0.58438 0.59101 0.59289 0.59720 0.60130 0.60381 0.61292 0.61994 0.62231 0.62740 0.63061 0.63199 0.63917 0.63965 0.64820 0.64922 0.65463 0.66000 0.66250 0.66714 0.67042 0.67568 0.67931 0.68254 0.68455 0.68721 0.69300 0.69443 0.70032 0.70244 0.70658 0.70921 0.71143 0.71424 0.71580 0.72079 0.73009 0.73300 0.73509 0.74183 0.74610 0.74927 0.75182 0.75342 0.75796 0.76216 0.76769 0.76932 0.77563 0.77702 0.77894 0.78322 0.79419 0.79705 0.80470 0.80630 0.81097 0.81443 0.82043 0.82500 0.83083 0.83850 0.84619 0.84859 0.84942 0.85647 0.86305 0.86666 0.87015 0.87316 0.87708 0.88881 0.89759 0.90460 0.91173 0.91401 0.91625 0.93095 0.93144 0.93417 0.93882 0.94616 0.95400 0.95721 0.95945 0.96733 0.96793 0.97177 0.98062 0.98154 0.98688 0.99523 1.01047 1.01373 1.02196 1.02717 1.03137 1.04382 1.04860 1.05643 1.05989 1.06371 1.06680 1.07157 1.07670 1.08750 1.09684 1.10204 1.10767 1.11469 1.12857 1.13214 1.14230 1.14922 1.16144 1.16383 1.16627 1.17739 1.18256 1.19654 1.19996 1.21231 1.21816 1.23886 1.25225 1.25707 1.27517 1.28647 1.28801 1.30304 1.31361 1.32277 1.32553 1.33337 1.35129 1.35575 1.36657 1.37913 1.38879 1.39143 1.39614 1.39771 1.40625 1.41310 1.42399 1.42662 1.43200 1.44795 1.45064 1.45412 1.46107 1.47509 1.48013 1.48505 1.48888 1.49206 1.49696 1.50749 1.51565 1.52258 1.52694 1.53223 1.53369 1.53766 1.54142 1.54562 1.54907 1.55425 1.56198 1.56400 1.57073 1.57631 1.57961 1.58686 1.59976 1.60659 1.60750 1.61795 1.62128 1.62503 1.63606 1.64585 1.64962 1.65475 1.66022 1.66403 1.67553 1.68108 1.68302 1.68744 1.69143 1.69845 1.70576 1.71934 1.72365 1.73322 1.73537 1.73831 1.74970 1.75200 1.75880 1.76501 1.77218 1.77791 1.78730 1.79602 1.80422 1.81264 1.81824 1.82775 1.82963 1.84275 1.84783 1.85483 1.85830 1.86741 1.87956 1.88557 1.89209 1.90951 1.91527 1.91988 1.92475 1.92771 1.93056 1.94040 1.94219 1.95627 1.96012 1.96450 1.96666 1.98291 1.98361 1.99482 1.99701 2.00199 2.00549 2.01618 2.02467 2.02964 2.03470 2.03973 2.04422 2.05094 2.06029 2.07146 2.07918 2.08422 2.09002 2.09647 2.10415 2.10510 2.10849 2.11297 2.13105 2.13371 2.15158 2.16055 2.18866 2.20716 2.20870 2.21721 2.22785 2.23762 2.25058 2.25677 2.26886 2.28407 2.30958 2.32643 2.33695 2.33903 2.34500 2.35701 2.38178 2.39322 2.40319 2.41747 2.42130 2.42361 2.44568 2.46805 2.47285 2.48386 2.48628 2.49839 2.50372 2.50785 2.52789 2.53947 2.55003 2.57423 2.57948 2.58274 2.60940 2.61652 2.62743 2.63776 2.64970 2.65828 2.66445 2.67319 2.68490 2.69069 2.69744 2.70865 2.71698 2.72838 2.73162 2.73799 2.74459 2.75110 2.75891 2.76489 2.77049 2.77443 2.78051 2.78214 2.78860 2.79899 2.80220 2.80592 2.81360 2.82055 2.82854 2.83340 2.84009 2.84460 2.86068 2.87110 2.87315 2.87991 2.88723 2.89211 2.89487 2.89925 2.91023 2.92233 2.93037 2.94019 2.94555 2.95070 2.95970 2.97229 2.98175 2.98686 2.99534 3.00532 3.01954 3.02516 3.05251 3.05546 3.07313 3.07959 3.09551 3.10564 3.11285 3.11661 3.14003 3.15165 3.15654 3.17319 3.17879 3.18813 3.19742 3.21275 3.23428 3.24971 3.25723 3.28062 3.30236 3.33238 3.34598 3.36197 3.37737 3.38289 3.39774 3.41303 3.44847 3.44929 3.52362 3.52845 3.54593 3.55300 3.57941 3.59322 3.62441 3.65029 3.66378 3.67201 3.69865 3.70949 3.71436 3.72970 3.73311 3.73771 3.75368 3.75694 3.76756 3.78447 3.80678 3.83012 3.84886 3.85816 3.89052 3.89607 3.90938 3.91643 3.98752 3.99351 4.00730 4.02020 4.02366 4.03539 4.08977 4.10107 4.12247 4.14466 4.15194 4.15263 4.15666 4.17803 4.18048 4.18357 4.23407 4.24820 4.31496 4.35794 4.53625 4.55770 4.64899 4.69075 4.84035 4.85149 4.89472 4.92265 5.09672 5.12577 5.15693 5.23612 5.42823 5.44581 5.65019 5.86960 5.88205 6.30135 6.34271 6.36376 6.36722 6.37409 6.40267 6.45662 6.70762 6.75040 9.85240 23.47271 23.60214 23.62529 23.63560 23.77513 23.80075 23.86556 23.89066 23.94345 23.95348 23.96437 23.97674 23.98989 24.01773 24.02166 24.06936 24.07708 24.09077 24.09727 24.17960 24.19133 24.19458 24.34839 26.00429 26.29598 26.72942 35.87550 49.93151 49.98598 50.01265 66.73540 66.74988 66.80738 215.86045 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C 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 H H 0.440175 -0.089297 -0.151710 -0.087733 0.126001 -0.293563 -0.003414 -0.328926 -0.100805 0.348697 -0.566587 -0.495684 -0.401637 -0.594753 0.041219 -0.815167 0.317515 0.982319 0.777281 -0.424990 0.864537 -0.377017 -0.919752 -0.222598 -0.597193 -0.436251 -0.235461 0.039921 -0.019112 0.143348 -0.322456 0.219590 0.205100 0.144060 0.171528 0.173322 0.176012 0.170137 0.152357 0.193451 0.244991 0.213194 0.155814 0.169551 0.166273 0.165496 0.174554 0.164765 0.184139 0.158760 -0.00000 1.4260 -1.7578 0.7439 2.3826 -210.8468 -214.3036 -170.1760 21.6619 27.6968 -12.2241 -12.4047 -15.8614 28.2661 21.6619 27.6968 -12.2241 84.6475 -92.5806 -17.2780 103.2736 -21.9952 -30.3293 -12.3697 -17.1814 -34.0521 49.2176 -10451.7892 -5781.6293 -3057.7674 400.9786 310.9149 168.3673 -79.2609 87.0754 -72.9383 -2613.3766 -2018.5517 -1275.1050 -167.1724 119.7178 78.8243 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 APULGAR 2024-10-11T00:00:00.000 0 Electronic spectrum Cyhalothrin CONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.5016508 RMSD=9.085e-09 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.2092680476 0.7620057918 1.7370093697 0 5.1486782362 -0.1307730047 1.688928511 0 4.7269002978 -2.257953398 1.8412147577 0 4.1298566048 -0.910652184 3.4392057711 0 -1.7809640152 -1.3701761383 0.1856679634 0 -2.1188716223 -3.5857024984 0.4198907059 0 -2.0310272135 3.5206378588 -0.8608245723 0 -4.6037903696 -1.8603895485 -1.6534300468 0 0.7390251783 -2.2945335534 -1.3691076691 0 1.0321593172 -1.6037855963 -0.0486106411 0 0.0751827297 -2.8049377082 -0.0912127769 0 -0.0589037884 -1.5116926473 -2.394401633 0 1.7667970071 -3.2196418842 -1.9936026758 0 2.3094828668 -1.7471151778 0.6510944638 0 -1.3677286287 -2.6593442413 0.1965686332 0 2.8952757709 -0.8223182086 1.4135390421 0 -3.1814479451 -1.0951162627 0.4167300574 0 4.2184169056 -1.0340074922 2.0910301256 0 -3.2997014714 0.4003012139 0.632281645 0 -3.9717931772 -1.5404676439 -0.7447917881 0 -2.6442614103 1.2544714756 -0.2552008565 0 -4.0242143846 0.9096461096 1.7069235153 0 -2.6809156542 2.6261464988 -0.0342759898 0 -4.0864379616 2.293547457 1.8892365063 0 -3.4120949465 3.1556683095 1.0307433207 0 -0.9430582894 3.0587225132 -1.6029834212 0 -1.0134102591 3.1296699391 -2.9886528302 0 0.1958247889 2.5810224179 -0.9570661492 0 0.0823795866 2.7093809308 -3.74476046 0 1.2790323423 2.1547085859 -1.7212930506 0 1.2255896451 2.2181566749 -3.1153249286 0 0.5372013967 -0.6492585742 0.0707837119 0 0.455581947 -3.7510387929 0.2735889609 0 -0.729958331 -0.7853505856 -1.9402719977 0 0.6270847179 -0.9702635825 -3.0518390889 0 -0.6530949726 -2.1928120755 -3.0116302162 0 1.2746619871 -3.8825668415 -2.7113277663 0 2.5193687222 -2.6362744924 -2.5333017751 0 2.2776675142 -3.8458394945 -1.2606554409 0 2.8387868936 -2.6876782253 0.548418852 0 -3.5294225579 -1.6479991044 1.2920033271 0 -2.0940630636 0.8510389772 -1.0936896064 0 -4.5260713419 0.240562459 2.3963051613 0 -4.6479994776 2.701587313 2.7217867978 0 -3.4327361513 4.2290096145 1.1782392143 0 -1.9159031815 3.503046759 -3.4582030827 0 0.2185870895 2.5373114977 0.1251162525 0 0.0354676673 2.7604543372 -4.8268879859 0 2.1662053376 1.7763807598 -1.2264093778 0 2.0713667805 1.8857888019 -3.7065650211 Gaussian 16 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C23H19ClF3NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2093,.762,1.737;5.1487,-.1308,1.6889;4.7269,-2.258,1.8412;4.1299,-.9107,3.4392;-1.781,-1.3702,.1857;-2.1189,-3.5857,.4199;-2.031,3.5206,-.8608;-4.6038,-1.8604,-1.6534;.739,-2.2945,-1.3691;1.0322,-1.6038,-.0486;.0752,-2.8049,-.0912;-.0589,-1.5117,-2.3944;1.7668,-3.2196,-1.9936;2.3095,-1.7471,.6511;-1.3677,-2.6593,.1966;2.8953,-.8223,1.4135;-3.1814,-1.0951,.4167;4.2184,-1.034,2.091;-3.2997,.4003,.6323;-3.9718,-1.5405,-.7448;-2.6443,1.2545,-.2552;-4.0242,.9096,1.7069;-2.6809,2.6261,-.0343;-4.0864,2.2935,1.8892;-3.4121,3.1557,1.0307;-.9431,3.0587,-1.603;-1.0134,3.1297,-2.9887;.1958,2.581,-.9571;.0824,2.7094,-3.7448;1.279,2.1547,-1.7213;1.2256,2.2182,-3.1153;.5372,-.6493,.0708;.4556,-3.751,.2736;-.73,-.7854,-1.9403;.6271,-.9703,-3.0518;-.6531,-2.1928,-3.0116;1.2747,-3.8826,-2.7113;2.5194,-2.6363,-2.5333;2.2777,-3.8458,-1.2607;2.8388,-2.6877,.5484;-3.5294,-1.648,1.292;-2.0941,.851,-1.0937;-4.5261,.2406,2.3963;-4.648,2.7016,2.7218;-3.4327,4.229,1.1782;-1.9159,3.503,-3.4582;.2186,2.5373,.1251;.0355,2.7605,-4.8269;2.1662,1.7764,-1.2264;2.0714,1.8858,-3.7066; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyhalothrin CONF38 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 35 19 19 19 16 16 16 14 12 12 12 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 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 0 0 0 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 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1574 A 1388 A 1388 2024 1574 116 116 3289.5908396052 50 50 50 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 -0.0613865966 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.072377 0.000000 3.933127 2.173933 0.000000 3.063318 2.170180 2.173766 0.000000 4.782762 7.198323 6.773572 6.762727 0.000000 6.274565 8.146427 7.116718 7.437658 2.253353 0.000000 5.686730 8.448799 9.293154 8.722562 5.007768 7.221359 0.000000 8.049211 10.453400 9.971579 10.154483 3.404547 3.667449 6.016875 0.000000 4.599131 5.786060 5.119634 6.044232 3.101953 3.610430 6.461251 5.367960 0.000000 3.189199 4.704736 4.201248 4.716039 2.832512 3.751864 6.025157 5.865596 1.518806 0.000000 4.540903 6.005033 5.066749 5.700224 2.362305 2.384260 6.711284 5.022498 1.527814 1.536355 0.000000 5.232864 6.760136 6.434382 7.206798 3.105202 4.057737 5.618316 4.618076 1.516825 2.588752 2.644833 0.000000 5.474191 5.877012 4.938915 6.358529 4.555914 4.588831 7.819081 6.522857 1.517279 2.633188 2.579268 2.531978 0.000000 2.735862 3.427928 2.742490 3.433219 4.134061 4.800436 6.991076 7.288142 2.616719 1.463450 2.581106 3.865194 3.075267 0.000000 5.183966 7.147333 6.325384 6.617859 1.353823 1.213354 6.304778 3.812207 2.650064 2.633207 1.478516 3.121419 3.864717 3.815841 0.000000 1.756509 2.373162 2.366179 2.373883 4.865700 5.810792 6.949997 8.168224 3.815751 2.493948 3.761380 4.868555 4.316160 1.334063 4.798842 0.000000 5.852509 8.481713 8.119318 7.913568 1.445823 2.707785 4.925525 2.625693 4.471904 4.269634 3.713104 4.222118 5.899868 5.534469 2.405173 6.163977 0.000000 2.718028 1.357536 1.348706 1.356701 6.303649 7.033142 8.277306 9.619523 5.066325 3.880071 5.006473 6.216330 5.241342 2.495189 6.118474 1.501502 7.587161 0.000000 5.630275 8.530748 8.541321 8.049581 2.374998 4.162655 3.684481 3.469272 5.251572 4.821306 4.710291 4.829006 6.757859 6.006222 3.644694 6.362618 1.515493 7.791488 0.000000 7.047428 9.544277 9.103268 9.139980 2.386312 2.995461 5.421699 1.152126 4.811465 5.052546 4.289996 4.246498 6.108238 6.437828 2.986502 7.234001 1.473810 8.682046 2.472776 0.000000 5.269551 8.150365 8.430072 8.014055 2.797932 4.915187 2.424530 3.936643 5.028206 4.661371 4.888872 4.348784 6.518985 5.862634 4.141447 6.146887 2.502124 7.605149 1.395290 3.132686 0.000000 6.235303 9.231725 9.307724 8.532477 3.541748 5.049252 4.169341 4.393288 6.512848 5.913219 5.816914 6.197373 8.017526 6.949020 4.698487 7.138986 2.528621 8.477399 1.392554 3.466513 2.423449 0.000000 5.525067 8.477770 9.069048 8.423814 4.102302 6.253737 1.380454 5.142773 6.139288 5.628451 6.090648 5.437541 7.602260 6.670774 5.451070 6.714312 3.781764 8.094099 2.404492 4.419488 1.389836 2.789731 0.000000 6.481104 9.550122 9.919345 8.954150 4.651906 6.371489 3.645998 5.483916 7.412988 6.718965 6.872832 7.003602 8.929281 7.666013 5.898105 7.660237 3.803988 8.948964 2.404843 4.653055 2.785348 1.397245 2.405414 0.000000 6.150460 9.193516 9.808537 8.900376 4.884466 6.891418 2.370354 5.812552 7.259186 6.600667 6.996336 6.690274 8.752838 7.544393 6.220101 7.466849 4.301091 8.769396 2.786297 5.051681 2.420283 2.424155 1.396167 1.391043 0.000000 5.134941 7.623570 8.501645 8.180102 4.849382 7.044355 1.395651 6.131979 5.616178 5.296843 6.140422 4.721945 6.849362 6.225429 6.009577 6.236561 5.132641 7.552284 4.197306 5.573354 2.822398 5.006749 2.380780 4.760455 3.611379 0.000000 6.190587 8.395331 9.236085 9.170320 5.560042 7.611599 2.390827 6.290814 5.925870 5.935807 6.693262 4.775611 7.002388 6.933427 6.616938 7.090510 5.843444 8.397107 5.078164 5.966333 3.694293 6.003489 3.429643 5.825496 4.680802 1.389267 0.000000 3.823718 6.235854 7.195603 6.855334 4.563497 6.729214 2.418886 6.576273 4.922996 4.363183 5.456448 4.345243 6.098366 5.078042 5.589008 4.948690 5.177575 6.208106 4.415912 5.865218 3.212233 5.262991 3.021459 5.149937 4.159169 1.393722 2.427057 0.000000 6.194007 7.953542 8.800517 9.005336 5.963481 7.862436 3.666294 6.871438 5.577999 5.759081 6.614845 4.434060 6.407584 6.644087 6.816165 6.855169 6.514965 8.073179 5.994065 6.595251 4.661369 7.058613 4.627140 7.020960 5.934304 2.400161 1.396101 2.792953 0.000000 3.842501 5.641560 6.637081 6.644877 5.042310 7.005907 3.682752 7.122726 4.495709 4.121297 5.357659 3.960511 5.403305 4.681269 5.818818 4.615420 5.918479 5.774227 5.438939 6.494540 4.283934 6.436402 4.330066 6.468653 5.530127 2.401859 2.795003 1.392525 2.415380 0.000000 5.160731 6.632416 7.540691 7.822153 5.728180 7.574163 4.169506 7.263150 4.863167 4.904018 5.974962 4.010166 5.578604 5.575313 6.440804 5.704643 6.547913 6.829328 6.150399 6.838090 4.907621 7.247532 4.992004 7.298559 6.291020 2.774304 2.420748 2.418712 1.394424 1.396498 0.000000 2.750233 4.914564 4.824511 4.931710 2.430393 3.974834 4.985151 5.556037 2.195666 1.081832 2.210578 2.678857 3.518589 2.164031 2.772188 2.719091 3.761226 4.216726 4.017298 4.668024 3.721849 5.090545 4.592994 5.774506 5.567399 4.329179 5.103415 3.407012 5.103499 3.409411 4.341340 0.000000 5.058121 6.093822 4.788624 5.620429 3.267778 2.583902 7.768359 5.734562 2.213639 2.246542 1.083001 3.521014 2.672419 2.755933 2.126544 3.978567 4.505818 4.984404 5.609317 5.052264 5.911326 6.621556 7.113430 7.731577 7.952032 7.200734 7.755276 6.455771 7.617312 6.287724 6.907166 3.109475 0.000000 4.955377 6.939592 6.800405 7.250675 2.442592 3.916812 4.625962 4.030454 2.182149 2.711693 2.854121 1.088173 3.487464 4.108330 2.912849 4.938799 3.414852 6.387460 3.824576 3.536788 3.265715 5.198766 4.367765 5.950689 5.617154 3.864722 4.062860 3.627153 4.016120 3.567624 3.771733 2.380874 3.886128 0.000000 5.332648 6.604879 6.512189 7.376085 4.054637 5.141372 5.659885 5.487251 2.144250 3.095936 3.526462 1.093595 2.734687 4.140734 4.169464 5.010607 5.152813 6.273024 5.556154 5.176609 4.844826 6.914800 5.743058 7.568619 7.071475 4.560401 4.416409 4.145563 3.783732 3.458445 3.244728 3.140366 4.338271 1.763899 0.000000 6.282806 7.746472 7.245598 8.132272 3.488773 3.982961 6.258448 4.190848 2.155511 3.459266 3.071469 1.094513 2.818978 4.731920 3.319773 5.835350 4.398995 7.149238 5.196812 4.071593 4.842149 6.576811 6.016565 7.478888 7.249766 5.444904 5.334714 5.266061 5.010978 4.929404 4.795503 3.647004 3.801302 1.770498 1.770622 0.000000 6.498711 6.960331 5.939946 7.403612 4.903217 4.626957 8.316212 6.305914 2.147164 3.513078 3.076530 2.738592 1.093982 4.115445 4.115138 5.385725 6.116498 6.312101 7.102639 6.072725 6.912285 8.400258 8.073199 9.383548 9.246921 7.370767 7.381304 6.783753 6.778148 6.117915 6.114282 4.328773 3.098051 3.769055 3.002801 2.581027 0.000000 5.466263 5.569384 4.914541 6.422016 5.242963 5.579967 7.836508 7.219111 2.154474 3.074332 3.459233 2.816286 1.094512 3.312859 4.749974 4.359965 6.601300 5.180586 7.287200 6.821638 6.854978 8.565719 7.809044 9.354072 9.023928 6.729553 6.777462 5.924826 5.998548 5.015108 5.057481 3.828640 3.657944 3.786255 2.573949 3.238824 1.770376 0.000000 5.497537 5.544769 4.259310 5.842484 4.969230 4.713965 8.543401 7.172918 2.187632 2.836750 2.702224 3.491874 1.091020 2.839092 4.101242 4.083434 6.338931 4.786095 7.260852 6.681064 7.158875 8.434150 8.244887 9.386998 9.308330 7.626483 7.904107 6.762454 7.345814 6.100495 6.427964 3.875575 2.383881 4.344454 3.768514 3.793123 1.764035 1.772314 0.000000 3.702615 3.629618 2.328295 3.630610 4.817624 5.039975 8.015251 7.805415 2.870622 2.189788 2.839082 4.294153 2.809630 1.084142 4.221300 2.056986 6.228710 2.649086 6.871949 7.026556 6.800748 7.834773 7.683969 8.635343 8.570348 7.207774 7.822521 6.083662 7.426804 5.570739 6.331875 3.111364 2.624106 4.748513 4.561030 5.011196 3.807912 3.098657 2.220122 0.000000 6.240090 8.818671 8.297020 7.988662 2.087647 2.550476 5.796090 3.142444 5.071407 4.754706 4.030505 5.064846 6.427691 5.874811 2.625970 6.478678 1.092185 7.813095 2.164148 2.087053 3.406125 2.637902 4.554921 4.025263 4.812197 6.101103 6.890606 6.067982 7.576336 6.830943 7.548632 4.361914 4.619546 4.362197 6.050194 5.204935 6.640721 7.224785 6.713335 6.495225 0.000000 5.151645 7.820756 8.050158 7.898599 2.582360 4.687880 2.680477 3.736828 4.242272 4.109942 4.367694 3.378791 5.682123 5.402397 3.809871 5.829221 2.692823 7.317325 2.153069 3.060540 1.080990 3.401816 2.148897 3.866295 3.400256 2.541271 3.154498 2.873168 3.901091 3.670315 4.120208 3.245064 5.435923 2.292434 3.815251 3.875553 6.030927 5.959664 6.418767 6.289042 3.741254 0.000000 6.787589 9.707680 9.600427 8.794204 3.875179 4.933673 5.252907 4.562937 6.951711 6.346114 6.052632 6.780624 8.416917 7.329490 4.819069 7.561213 2.740578 8.842160 2.154363 3.653188 3.405834 1.083873 3.873414 2.159894 3.406398 6.064183 7.048653 6.246531 8.065083 7.370061 8.207956 5.642390 6.727234 5.853962 7.596275 7.082868 8.759944 9.067273 8.738587 8.138207 2.404050 4.297372 0.000000 7.194017 10.250071 10.642424 9.519124 5.588475 7.157180 4.511595 6.321085 8.409321 7.646930 7.780953 8.061446 9.921969 8.513829 6.773219 8.427955 4.677501 9.641881 3.388194 5.519914 3.869311 2.151769 3.386885 1.083969 2.143193 5.705942 6.782523 6.083677 8.012040 7.427634 8.294855 6.718802 8.583507 7.017448 8.639662 8.531499 10.389790 10.367251 10.329255 9.477325 4.713215 4.950251 2.485447 0.000000 6.645642 9.638941 10.445089 9.419177 5.921523 7.960594 2.573783 6.816928 8.151637 7.447278 7.961998 7.556598 9.621753 8.304519 7.257917 8.100309 5.384177 9.331274 3.869726 6.105366 3.394749 3.412847 2.145833 2.163067 1.083625 3.911939 4.942133 4.521266 6.237086 5.908534 6.646670 6.386264 8.922925 6.494146 7.836335 8.156053 10.153128 9.815050 10.186270 9.357844 5.878905 4.285370 4.311238 2.488458 0.000000 7.177783 9.466040 10.266440 10.178713 6.086403 8.082770 2.599988 6.264854 6.710060 6.811470 7.422379 5.452314 7.803966 7.893315 7.185605 8.098771 6.144901 9.434444 5.317329 6.084926 3.980681 6.152173 3.616279 5.896543 4.744460 2.141423 1.083689 3.400766 2.169137 3.878464 3.411376 5.976045 8.495409 4.701163 5.161630 5.851232 8.079902 7.630095 8.741932 8.774119 7.190353 3.557501 7.192499 6.804334 4.931977 0.000000 3.116524 5.819792 6.801797 6.178161 4.389798 6.560633 2.645709 6.764490 5.084318 4.223833 5.348550 4.776966 6.326803 4.796333 5.433851 4.484619 4.983955 5.711197 4.147576 5.911371 3.160098 4.811733 2.905239 4.658839 3.792674 2.146536 3.400627 1.083304 3.876094 2.163367 3.408280 3.202920 6.294566 4.025624 4.750052 5.742219 7.097573 6.255140 6.848707 5.860474 5.738120 3.110844 5.739786 5.518455 4.159696 4.281223 0.000000 7.197496 8.772684 9.573795 9.928210 6.744424 8.511379 4.536291 7.276383 6.164750 6.547665 7.307653 4.917025 6.840070 7.449672 7.521854 7.743235 7.260131 8.930431 6.818813 7.156786 5.509016 7.911839 5.510527 7.893949 6.808357 3.382312 2.148389 3.877297 1.084347 3.399721 2.154049 5.988745 8.281963 4.635856 4.173615 5.320162 7.081026 6.368280 7.835087 8.150747 8.341687 4.702929 8.906852 8.883739 7.088487 2.496516 4.960410 0.000000 3.132517 4.586020 5.678321 5.730972 5.241653 7.058621 4.559917 7.696836 4.316196 3.754836 5.162318 4.138447 5.070341 3.995069 5.847154 3.775461 6.288306 4.807833 5.935020 6.993459 4.935203 6.904851 5.063385 7.005017 6.173703 3.384336 3.879027 2.145319 3.399252 1.084028 2.155905 3.196888 5.977340 3.931899 3.639387 5.185553 5.918067 4.615649 5.623429 4.850794 7.106965 4.361623 7.763335 7.929543 6.568552 4.962448 2.489750 4.297894 0.000000 5.560073 6.530522 7.416220 7.944778 6.371125 8.032618 5.253628 7.925083 4.971311 5.161173 6.249675 4.219325 5.393739 5.678370 6.907971 5.850482 7.312962 6.837188 7.062623 7.551895 5.877723 8.210653 6.051283 8.330535 7.356836 3.858444 3.402718 3.400111 2.153098 2.154395 1.084146 4.800885 7.087045 4.254668 3.266749 4.953848 5.907551 4.693219 6.235110 6.293681 8.297119 5.024802 9.136629 9.334834 7.723156 4.309934 4.305700 2.482952 2.484378 0.000000 C23H19ClF3NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 430.6992095999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;2;3;4;8;5;6;7;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0F0F0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.2087,-1.339,-1.4824;5.1614,-1.6931,-.7103;5.5625,.4249,-.4286;4.9553,-.3201,-2.3783;-1.0378,1.9296,-.1972;-.5094,4.107,.0417;-3.2363,-2.5655,-.3933;-3.8771,3.2063,1.1809;1.168,1.5411,1.949;1.5236,.9992,.5754;1.0691,2.4585,.7312;-.0839,.99,2.6045;2.2615,1.8812,2.9442;2.9027,.7326,.1645;-.2115,2.9377,.1687;3.3001,-.2211,-.6795;-2.3396,2.2661,-.7286;4.7388,-.4472,-1.045;-2.9147,.9892,-1.3078;-3.1897,2.8051,.3479;-2.8452,-.1776,-.5458;-3.4759,.9749,-2.5822;-3.302,-1.3736,-1.0866;-3.9698,-.2279,-3.0935;-3.8787,-1.4049,-2.3577;-2.2799,-2.687,.6159;-2.7171,-2.9333,1.9113;-.9225,-2.6041,.3109;-1.7717,-3.0977,2.9254;.0116,-2.7593,1.3319;-.4098,-3.0068,2.6401;.7734,.3464,.1495;1.8349,3.222,.6722;-.829,.664,1.8815;.1804,.1296,3.2257;-.5375,1.748,3.2507;1.8684,2.5673,3.7001;2.6009,.9744,3.4547;3.126,2.359,2.4808;3.6832,1.3617,.5771;-2.24,3.0368,-1.496;-2.4188,-.1551,.4473;-3.5214,1.8834,-3.1715;-4.4096,-.251,-4.084;-4.2354,-2.3478,-2.7552;-3.7803,-2.9879,2.1138;-.6141,-2.4096,-.7093;-2.1044,-3.2894,3.9395;1.0691,-2.6904,1.1037;.3207,-3.1276,3.432; 0.1654518 0.0957626 0.0843657 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= 1388 RedAO= T EigKep= 1.08D-06 NBF= 1388 NBsUse= 1382 1.00D-06 EigRej= 9.54D-07 NBFU= 1382 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= 1561 1561 1561 1561 1561 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1928.50697948415 -1928.55628020646 -0.049300722313 -1928.60567263230 -0.049392425840 -1928.60643027575 -0.000757643451 -1928.60652805457 -0.000097778820 -1928.60653448525 -0.000006430676 -1928.60653622218 -0.000001736933 -1928.60653633504 -0.000000112856 -1928.60653635920 -0.000000024163 -1928.60653635976 -0.000000000558 -1928.60653636006 -0.000000000306 -1928.60653635931 0.000000000753 -1928.60653636 12 1.921206024813e+03 -1.110600338937e+04 3.966657598721e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410595977 LenY= 1408116927 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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2.25144 2.25719 2.26586 2.27734 2.28848 2.28970 2.29837 2.30961 2.32102 2.32703 2.34247 2.35174 2.35939 2.37373 2.38335 2.38557 2.39403 2.39752 2.40201 2.40759 2.41906 2.42204 2.42544 2.43616 2.43955 2.44732 2.45560 2.46069 2.47284 2.47486 2.47893 2.48534 2.49280 2.50173 2.51824 2.53515 2.53789 2.54776 2.54951 2.55716 2.56187 2.57861 2.59501 2.60894 2.62755 2.63065 2.64098 2.65354 2.66310 2.66780 2.68451 2.69321 2.70673 2.71261 2.71893 2.73348 2.74396 2.74885 2.75637 2.76436 2.78081 2.79574 2.80459 2.80581 2.81108 2.81276 2.82555 2.82734 2.83503 2.84198 2.84441 2.84831 2.85024 2.86007 2.86937 2.87472 2.87910 2.88048 2.89058 2.89375 2.89659 2.90130 2.91131 2.91276 2.91901 2.92016 2.92480 2.92941 2.93980 2.94175 2.94954 2.95143 2.95764 2.96422 2.96772 2.97092 2.97445 2.98253 2.98701 2.99557 3.00025 3.00352 3.00636 3.01430 3.02331 3.02391 3.03330 3.04033 3.04610 3.05095 3.05724 3.06444 3.06811 3.07992 3.08501 3.09111 3.10033 3.10503 3.10923 3.11717 3.12294 3.12761 3.13054 3.13705 3.14053 3.14863 3.15826 3.16336 3.16845 3.17901 3.18498 3.18999 3.20017 3.20737 3.21330 3.21829 3.22522 3.22870 3.23327 3.24475 3.24838 3.25184 3.25528 3.26046 3.27014 3.27320 3.27659 3.27898 3.28571 3.29330 3.29814 3.30121 3.31184 3.31633 3.31989 3.32372 3.32716 3.32886 3.33378 3.33693 3.34527 3.35187 3.35703 3.36997 3.37383 3.38139 3.38344 3.38850 3.40244 3.40547 3.41135 3.41716 3.42314 3.42573 3.43174 3.43620 3.44499 3.45241 3.45854 3.46411 3.47381 3.48724 3.48931 3.50257 3.50691 3.51393 3.52388 3.52880 3.52993 3.53775 3.54736 3.55175 3.55291 3.56473 3.57676 3.57793 3.58304 3.59031 3.59486 3.60151 3.60540 3.61021 3.61295 3.62263 3.62839 3.63813 3.64918 3.65373 3.65996 3.66299 3.67125 3.67815 3.67977 3.68513 3.69043 3.70174 3.70500 3.71324 3.71658 3.72474 3.72597 3.74265 3.74463 3.76297 3.76823 3.77469 3.78279 3.79416 3.79750 3.80347 3.80669 3.81706 3.82291 3.83088 3.83943 3.85587 3.86127 3.86878 3.88154 3.88372 3.89937 3.91398 3.92091 3.92494 3.93702 3.96000 3.96363 3.98882 3.99388 4.00056 4.01216 4.01745 4.02373 4.05610 4.07447 4.08167 4.10317 4.12244 4.12852 4.14838 4.15535 4.15867 4.18494 4.18578 4.19578 4.20195 4.20868 4.22214 4.22529 4.23528 4.23702 4.24486 4.26053 4.26787 4.27950 4.28617 4.30116 4.30739 4.31752 4.32245 4.33160 4.33821 4.34506 4.35113 4.35388 4.35580 4.36052 4.37270 4.37858 4.38073 4.38504 4.39269 4.39783 4.40270 4.41353 4.42028 4.42984 4.43967 4.44530 4.44741 4.45289 4.46060 4.46792 4.47234 4.48464 4.49041 4.49559 4.50126 4.50630 4.51316 4.51896 4.52249 4.52990 4.54235 4.55259 4.55591 4.56086 4.57175 4.57212 4.58103 4.58688 4.59543 4.59981 4.60687 4.61724 4.62328 4.62664 4.62765 4.63359 4.63582 4.65488 4.66022 4.68090 4.68503 4.70403 4.70673 4.71349 4.71933 4.73379 4.73752 4.74611 4.75115 4.75628 4.76297 4.77016 4.77612 4.78020 4.79418 4.80766 4.82224 4.83260 4.84540 4.85179 4.86075 4.86744 4.88944 4.90498 4.90684 4.91526 4.92184 4.94579 4.95222 4.98860 4.99908 5.02117 5.03233 5.04997 5.07578 5.09455 5.13455 5.14480 5.16181 5.17204 5.18637 5.19582 5.21556 5.22810 5.24157 5.25760 5.26709 5.28158 5.29025 5.31687 5.33199 5.35399 5.37571 5.38083 5.41767 5.43467 5.45707 5.47398 5.49931 5.50398 5.52792 5.54701 5.57751 5.58770 5.60732 5.62324 5.63394 5.65400 5.68167 5.69292 5.70651 5.73185 5.76235 5.77091 5.77466 5.77790 5.80464 5.80911 5.82092 5.84822 5.86859 5.88756 5.90153 5.91137 5.91667 5.93858 5.94422 5.95342 5.98336 5.98790 5.99218 5.99706 6.01364 6.01924 6.10995 6.14215 6.21072 6.25362 6.26738 6.34031 6.37628 6.44904 6.46160 6.49522 6.50273 6.51207 6.51423 6.52737 6.57924 6.58882 6.59195 6.59587 6.59857 6.60861 6.62048 6.62166 6.65813 6.66219 6.68663 6.71056 6.72371 6.72925 6.76566 6.77167 6.80283 6.81775 6.83153 6.83825 6.86908 6.91468 6.92405 7.03518 7.08573 7.09500 7.09812 7.10656 7.11437 7.13008 7.13871 7.14401 7.16130 7.17089 7.17689 7.19454 7.19926 7.22059 7.23887 7.24947 7.25546 7.26296 7.27613 7.28068 7.28956 7.29477 7.30649 7.31467 7.31955 7.32300 7.32816 7.33553 7.33949 7.35132 7.36071 7.36635 7.37842 7.38184 7.40090 7.41304 7.41559 7.43224 7.44925 7.45120 7.45342 7.45713 7.46585 7.46803 7.47666 7.50203 7.50805 7.51095 7.53518 7.55500 7.56328 7.56401 7.60407 7.60819 7.63112 7.63635 7.64132 7.64722 7.64986 7.67153 7.67740 7.69268 7.69694 7.70872 7.71095 7.72409 7.75826 7.79124 7.82452 7.86342 7.86855 7.88341 7.89236 7.91546 7.93149 7.94928 7.95282 7.96134 7.96373 7.97008 7.97438 7.97895 8.00591 8.01754 8.02734 8.04163 8.06730 8.08251 8.09381 8.11206 8.11912 8.12823 8.17035 8.19190 8.22651 8.23906 8.24716 8.26793 8.28477 8.29587 8.31169 8.33089 8.36045 8.37937 8.42259 8.46549 8.47174 8.49945 8.51124 8.56401 8.59859 8.62736 8.70149 8.72150 8.74202 8.89521 8.90406 9.03846 9.08571 9.12344 9.38355 9.39567 10.13409 10.20823 10.21157 10.89053 10.89972 11.19328 14.40216 14.44475 14.47113 14.48028 14.50221 14.51125 14.59162 14.63484 14.68463 14.80984 14.97432 15.04488 15.10924 15.12292 15.23999 19.27753 19.27884 19.30389 19.33291 19.33822 19.34727 19.35628 19.36109 19.39166 19.43449 19.44968 19.45059 19.61629 19.83947 19.84933 23.97010 24.10639 24.22507 24.34568 24.44530 24.46184 24.58378 24.60349 24.66412 24.77005 24.96518 24.97132 24.98160 24.99049 25.13479 25.25647 25.38532 25.39486 25.40281 25.41261 25.73360 25.80113 25.80938 26.22257 26.95921 28.32585 37.01913 50.26013 50.29841 50.49283 66.96246 67.01742 67.03216 216.17299 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl F F F O O O N C C C 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 H H -0.394415 -0.455435 -0.520204 -0.454736 -0.300888 -0.789755 -0.831391 -1.191737 0.117117 0.430393 -0.364928 -0.565202 -0.458618 0.194816 0.621163 -0.596766 0.456007 1.615384 1.076722 0.775208 -0.642384 -0.748285 0.341597 -0.045151 -0.344908 0.323686 -0.370674 -0.079370 -0.079159 0.281586 -0.416289 0.262444 0.155728 0.265785 0.172712 0.163956 0.154435 0.158070 0.164612 0.176516 0.184431 0.256390 0.160519 0.155627 0.159305 0.160857 0.175950 0.154379 0.183786 0.151113 -0.00000 1.4946 -1.9672 0.6280 2.5491 -209.4837 -213.3611 -170.0196 21.9529 27.1701 -11.9844 -11.8623 -15.7396 27.6019 21.9529 27.1701 -11.9844 89.7989 -95.1172 -19.1289 103.1818 -25.2510 -31.7901 -9.3915 -16.8649 -34.5066 48.6479 -10381.7491 -5755.4676 -3059.6247 401.5852 299.8113 171.4139 -77.1587 76.0741 -69.2802 -2598.3642 -2013.5800 -1275.9504 -164.4171 117.7366 77.1479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON30 APULGAR 2024-10-11T00:00:00.000 0 Single Point CyhalothrinCONF38 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1928.6065364 RMSD=3.214e-09 Dipole=0.8785165,0.4380967,-0.2052008 Quadrupole=-12.3239382,0.3042942,12.019644,-18.2973427,-24.2574936,0.5582227 PG=C01 [X(C23H19Cl1F3N1O3)] 0 2.2092680476 0.7620057918 1.7370093697 0 5.1486782362 -0.1307730047 1.688928511 0 4.7269002978 -2.257953398 1.8412147577 0 4.1298566048 -0.910652184 3.4392057711 0 -1.7809640152 -1.3701761383 0.1856679634 0 -2.1188716223 -3.5857024984 0.4198907059 0 -2.0310272135 3.5206378588 -0.8608245723 0 -4.6037903696 -1.8603895485 -1.6534300468 0 0.7390251783 -2.2945335534 -1.3691076691 0 1.0321593172 -1.6037855963 -0.0486106411 0 0.0751827297 -2.8049377082 -0.0912127769 0 -0.0589037884 -1.5116926473 -2.394401633 0 1.7667970071 -3.2196418842 -1.9936026758 0 2.3094828668 -1.7471151778 0.6510944638 0 -1.3677286287 -2.6593442413 0.1965686332 0 2.8952757709 -0.8223182086 1.4135390421 0 -3.1814479451 -1.0951162627 0.4167300574 0 4.2184169056 -1.0340074922 2.0910301256 0 -3.2997014714 0.4003012139 0.632281645 0 -3.9717931772 -1.5404676439 -0.7447917881 0 -2.6442614103 1.2544714756 -0.2552008565 0 -4.0242143846 0.9096461096 1.7069235153 0 -2.6809156542 2.6261464988 -0.0342759898 0 -4.0864379616 2.293547457 1.8892365063 0 -3.4120949465 3.1556683095 1.0307433207 0 -0.9430582894 3.0587225132 -1.6029834212 0 -1.0134102591 3.1296699391 -2.9886528302 0 0.1958247889 2.5810224179 -0.9570661492 0 0.0823795866 2.7093809308 -3.74476046 0 1.2790323423 2.1547085859 -1.7212930506 0 1.2255896451 2.2181566749 -3.1153249286 0 0.5372013967 -0.6492585742 0.0707837119 0 0.455581947 -3.7510387929 0.2735889609 0 -0.729958331 -0.7853505856 -1.9402719977 0 0.6270847179 -0.9702635825 -3.0518390889 0 -0.6530949726 -2.1928120755 -3.0116302162 0 1.2746619871 -3.8825668415 -2.7113277663 0 2.5193687222 -2.6362744924 -2.5333017751 0 2.2776675142 -3.8458394945 -1.2606554409 0 2.8387868936 -2.6876782253 0.548418852 0 -3.5294225579 -1.6479991044 1.2920033271 0 -2.0940630636 0.8510389772 -1.0936896064 0 -4.5260713419 0.240562459 2.3963051613 0 -4.6479994776 2.701587313 2.7217867978 0 -3.4327361513 4.2290096145 1.1782392143 0 -1.9159031815 3.503046759 -3.4582030827 0 0.2185870895 2.5373114977 0.1251162525 0 0.0354676673 2.7604543372 -4.8268879859 0 2.1662053376 1.7763807598 -1.2264093778 0 2.0713667805 1.8857888019 -3.7065650211