Gaussian 16 GINC-EXP-17-53 TVU3 Title Card Required ES64L-G16RevC.01 27-Feb-2026 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 35 35 (5D, 7F) def2SVP RwB97XD def2SVP FTS # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf=(solvent=dimethylsulfoxide) nosymm def2svp 318.19391919999987 0 1 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2232,1.1254,-.1126;2.3099,-.1466,-.357;2.0734,.8086,.7993;1.2165,1.4792,.7077;2.2978,.4416,1.8038;2.477,.9404,-1.4033;3.0492,.6875,-2.2996;1.6301,1.6159,-1.5422;4.2057,.1473,.0089;4.4795,-.2465,.9917;4.8183,-.1366,-.851;3.2836,3.8487,.1152;4.8709,4.3188,.4923;2.9121,3.7626,1.7901;3.5728,4.1927,-1.5366;2.9146,5.4221,.2481;1.5752,3.6565,-.2488;2.1217,-1.6405,-.4699;1.2192,-1.8618,-1.0659;2.9942,-2.0951,-.9713;1.9978,-2.0797,.8467;1.8661,-3.4781,.9649;2.3721,-3.9886,.1249;2.3591,-3.8208,1.8963;.4054,-3.8446,.9962;-.5015,-3.086,1.7418;-.071,-4.9278,.2494;-1.8624,-3.3889,1.7392;-.1449,-2.2432,2.3393;-1.4259,-5.2501,.243;.6315,-5.5321,-.3271;-2.3029,-4.4704,.9878;-2.578,-2.8032,2.3183;-1.8082,-6.095,-.3322;-3.6062,-4.7734,.9842; g16 Output=BCP_TS_DMSO_manual.log nprocshared=32 mem=60GB # opt=(tight,ts,modredundant,noeigen,recalc=25,gdiis) freq wb97xd scrf 1/5=1,7=10,10=4,11=1,18=120,19=11,26=3,38=1,71=25/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2201,71=2,72=21,74=-58,140=1/1,2,3 4//1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,7=10,10=4,11=1,18=20,19=11,26=3,71=25/3(3) 2/9=110,15=1/2 7/9=1,25=1,30=1,44=-1/16 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2205,71=2,72=21,74=-58,140=1/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=21/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,7=10,11=1,18=20,19=11,26=3,71=25/3(-8) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 7/9=1,25=1,30=1,44=-1/16 99/9=1/99 Title Card Required Add virtual bond connecting atoms F17 and H4 Dist= 4.54D+00. Add virtual bond connecting atoms F17 and H8 Dist= 4.57D+00. The following ModRedundant input section has been read: B 1 9 B 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 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.5849 1.5013 1.5023 1.3916 1.5183 1.518 1.5099 1.092 1.0927 2.4051 1.093 1.0922 2.4166 1.0935 1.0934 1.6979 1.7177 1.7119 1.6216 1.7573 1.1039 1.1042 1.3934 1.4095 1.1056 1.1082 1.5064 1.3978 1.3992 1.3942 1.0929 1.3928 1.0914 1.3887 1.0911 1.3899 1.0912 1.338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 13 13 13 14 14 15 15 16 4 4 8 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 9 6 9 9 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 14 15 16 16 17 16 17 17 8 12 12 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 81.7329 96.6299 109.8326 109.8246 151.33 95.2537 131.2977 132.1189 114.8647 118.1623 116.4057 117.1861 116.3849 118.1816 118.2251 114.7234 117.2043 116.4354 116.409 118.1531 120.5566 120.6239 118.2266 89.9718 90.039 85.7464 85.3817 89.2127 85.5556 89.218 84.3688 56.7585 99.2994 100.4349 109.911 110.0476 104.6121 108.5578 111.977 111.6897 113.593 110.5907 109.6219 109.4944 106.9899 110.3157 109.7943 120.5393 120.4909 118.9462 120.9518 119.9019 119.1462 120.8523 119.4366 119.7086 118.6781 121.5051 119.8144 118.7843 121.4986 119.717 121.7842 119.126 119.0894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 13 14 13 14 12 12 12 12 17 15 17 15 14 13 14 13 -1 -1 -2 -2 179.1845 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0109 170.1485 189.0886 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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 14 14 15 15 16 16 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 18 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 19 20 21 19 20 21 19 20 21 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 0.9041 -61.1617 155.3561 -175.0449 41.4729 -155.3704 61.223 -41.4807 175.1128 -94.5085 94.4763 -41.9419 147.0429 -147.041 41.9437 59.5616 -156.0667 -108.1894 36.1823 156.0964 -59.4098 -36.3125 108.1813 -157.3946 -37.8893 82.2234 105.2013 -135.2934 -15.1807 -58.2504 61.2549 -178.6324 -21.2361 -92.4235 122.9164 71.603 -24.8343 20.557 91.6835 -123.5374 -71.3154 23.0291 -62.0045 -119.684 126.9479 69.2683 -147.4412 154.8792 -177.5454 63.4598 -58.5365 28.512 146.2433 -93.253 -42.0723 136.1421 -164.0024 14.212 78.3264 -103.4593 177.7103 -2.4175 -0.5313 179.3408 -178.1655 2.4102 0.077 -179.3472 0.5361 179.9689 -179.3371 0.0958 0.3565 -179.7385 179.7793 -0.3158 -0.0874 179.6619 -179.5301 0.2193 -0.3536 179.897 179.7397 -0.0097 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 35 1.00e+00 60 F Berny optimization. saddle point Step number 24 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.03211 0.00118 0.00183 0.00215 0.00294 0.00447 0.00589 0.01110 0.01137 0.01316 0.01521 0.01728 0.01844 0.01856 0.01931 0.02125 0.02197 0.02307 0.02363 0.02586 0.02702 0.02821 0.03046 0.03370 0.03437 0.03577 0.04140 0.04879 0.04918 0.05036 0.05426 0.05554 0.06064 0.06805 0.07252 0.07794 0.09733 0.09931 0.10437 0.10465 0.10648 0.10741 0.10851 0.11513 0.11651 0.11670 0.12138 0.12334 0.12380 0.12956 0.13627 0.14119 0.14365 0.16321 0.17106 0.17416 0.17642 0.18573 0.18689 0.18931 0.19718 0.19932 0.22417 0.22593 0.24047 0.24679 0.25365 0.25882 0.26046 0.26683 0.28260 0.30834 0.31672 0.32185 0.32619 0.33016 0.33079 0.33271 0.33646 0.33991 0.36466 0.36490 0.36579 0.36631 0.36712 0.36808 0.36872 0.36977 0.37125 0.39651 0.41861 0.43188 0.44980 0.46425 0.47020 0.49629 0.49868 0.53777 0.54972 A1 A14 A20 D8 D5 1 0.31598 0.28792 0.27237 0.22479 -0.21741 D42 A3 A4 D37 D9 1 2 0.00000379 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.04496 2.84817 2.84750 2.62943 2.85833 2.86054 2.82868 2.06573 2.06511 4.82857 2.06605 2.06571 4.80829 2.06395 2.06546 3.20632 3.23100 3.23198 3.06105 3.28351 2.09267 2.08573 2.63211 2.66934 2.08740 2.07793 2.85983 2.64651 2.64033 2.63020 2.06418 2.63578 2.06529 2.62801 2.06198 2.62355 2.06184 2.52704 1.44087 1.67300 1.91167 1.91684 2.61340 1.66403 2.29695 2.30884 2.00570 2.05940 2.03198 2.04596 2.02389 1.97357 2.06110 2.00554 2.05013 2.03050 2.02134 1.97553 2.10713 2.10418 2.06318 1.57004 1.56984 1.50059 1.49610 1.56015 1.49608 1.55983 1.48444 0.94061 1.68877 1.69593 1.83653 1.92257 1.90587 1.87883 1.95545 1.96052 1.99306 1.93104 1.83602 1.96892 1.87581 1.92303 1.92509 2.09412 2.11385 2.07517 2.11068 2.08621 2.08627 2.11127 2.09158 2.08033 2.07160 2.12198 2.08960 2.07088 2.12147 2.09079 2.12668 2.07727 2.07922 3.13018 3.13987 2.98544 3.29126 0.00830 -1.09435 2.70133 -3.07464 0.72103 -2.70493 1.09322 -0.72892 3.06923 -1.64170 1.64373 -0.73300 2.55244 -2.54922 0.73621 1.06029 -2.71581 -1.91862 0.58847 2.71674 -1.06007 -0.58929 1.91708 3.05336 -1.20942 0.95137 1.38282 -2.87996 -0.71917 -1.53903 0.48138 2.64217 -0.39547 -1.66233 2.10570 1.30727 -0.33270 0.40563 1.67154 -2.09474 -1.31188 0.31403 -1.17033 -2.11848 2.11937 1.17122 -2.66707 2.66797 2.88920 0.86173 -1.25578 0.93941 2.96007 -1.22381 -0.73732 2.41355 -2.90495 0.24592 1.31008 -1.82223 -3.12782 0.02184 0.00470 -3.12882 3.11947 -0.02430 -0.01294 3.12647 0.00487 -3.13917 3.13840 -0.00565 0.01130 -3.14096 -3.12812 0.00280 -0.00660 3.13983 3.13740 0.00065 -0.00138 3.13536 -3.13250 0.00425 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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2.63211 2.66934 2.08740 2.07793 2.85983 2.64651 2.64033 2.63020 2.06418 2.63578 2.06529 2.62801 2.06198 2.62355 2.06184 2.52704 1.44087 1.67300 1.91167 1.91684 2.61340 1.66403 2.29695 2.30884 2.00570 2.05940 2.03198 2.04596 2.02389 1.97357 2.06110 2.00554 2.05013 2.03050 2.02134 1.97553 2.10713 2.10418 2.06318 1.57004 1.56984 1.50059 1.49610 1.56015 1.49608 1.55983 1.48444 0.94061 1.68877 1.69594 1.83653 1.92257 1.90587 1.87883 1.95545 1.96052 1.99306 1.93104 1.83602 1.96892 1.87581 1.92303 1.92509 2.09412 2.11385 2.07517 2.11068 2.08621 2.08627 2.11127 2.09158 2.08033 2.07160 2.12198 2.08960 2.07088 2.12147 2.09079 2.12668 2.07727 2.07922 3.13018 3.13987 2.98544 3.29126 0.00830 -1.09435 2.70133 -3.07464 0.72103 -2.70493 1.09322 -0.72892 3.06923 -1.64170 1.64373 -0.73300 2.55244 -2.54922 0.73621 1.06029 -2.71581 -1.91862 0.58847 2.71674 -1.06007 -0.58930 1.91708 3.05336 -1.20942 0.95138 1.38282 -2.87996 -0.71917 -1.53902 0.48138 2.64218 -0.39547 -1.66233 2.10570 1.30727 -0.33270 0.40563 1.67154 -2.09475 -1.31187 0.31403 -1.17033 -2.11848 2.11937 1.17122 -2.66707 2.66797 2.88920 0.86173 -1.25578 0.93941 2.96008 -1.22381 -0.73732 2.41355 -2.90495 0.24592 1.31009 -1.82223 -3.12782 0.02184 0.00470 -3.12882 3.11947 -0.02430 -0.01294 3.12647 0.00487 -3.13917 3.13840 -0.00565 0.01130 -3.14096 -3.12812 0.00280 -0.00660 3.13983 3.13740 0.00065 -0.00138 3.13536 -3.13250 0.00425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000015 0.000004 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -6.628505e-13 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 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.6113 1.5072 1.5068 1.3914 1.5126 1.5137 1.4969 1.0931 1.0928 2.5552 1.0933 1.0931 2.5444 1.0922 1.093 1.6967 1.7098 1.7103 1.6198 1.7376 1.1074 1.1037 1.3929 1.4126 1.1046 1.0996 1.5134 1.4005 1.3972 1.3918 1.0923 1.3948 1.0929 1.3907 1.0912 1.3883 1.0911 1.3373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 13 13 13 14 14 15 15 16 4 4 8 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 9 6 9 9 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 14 15 16 16 17 16 17 17 8 12 12 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 82.556 95.856 109.5304 109.8266 149.7366 95.3422 131.6053 132.2865 114.9183 117.9947 116.4237 117.2248 115.9603 113.077 118.0924 114.9088 117.4641 116.3391 115.8141 113.1894 120.7299 120.5607 118.2113 89.9565 89.945 85.9772 85.7201 89.3898 85.7189 89.3717 85.0523 53.8929 96.7595 97.1699 105.2255 110.1553 109.1983 107.6493 112.039 112.3296 114.1937 110.6406 105.196 112.811 107.476 110.1817 110.2998 119.9845 121.1148 118.8987 120.9332 119.5309 119.5343 120.9671 119.8387 119.1941 118.6941 121.5806 119.7252 118.6524 121.5513 119.7935 121.85 119.0187 119.1307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 13 14 13 12 12 12 17 15 17 14 13 14 -1 -1 -2 179.3463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9015 171.0532 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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 14 14 15 15 16 16 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 18 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 19 20 21 19 20 21 19 20 21 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 0.4754 -62.7015 154.7747 -176.1641 41.3121 -154.981 62.6368 -41.7639 175.8539 -94.0624 94.179 -41.9976 146.2439 -146.0596 42.1819 60.75 -155.6043 -109.9291 33.7167 155.6579 -60.7376 -33.7641 109.8404 174.9446 -69.2946 54.5097 79.2297 -165.0095 -41.2052 -88.1797 27.5811 151.3854 -22.6588 -95.2445 120.6478 74.9011 -19.062 23.241 95.7721 -120.02 -75.1649 17.9924 -67.055 -121.3799 121.4311 67.1062 -152.8118 152.8633 165.5387 49.3732 -71.9508 53.8242 169.5997 -70.119 -42.2456 138.286 -166.4413 14.0903 75.0623 -104.4061 -179.2107 1.2514 0.2694 -179.2684 178.7327 -1.3923 -0.7414 179.1336 0.2792 -179.8613 179.817 -0.3234 0.6477 -179.9636 -179.2281 0.1606 -0.3782 179.8992 179.7596 0.037 -0.0793 179.643 -179.479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.19391919999987 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10.935915 9.792406 10.509539 11.307915 9.316325 4.961189 4.186524 5.414171 4.789064 3.820943 4.025033 4.374636 2.429640 2.791891 1.394797 2.428809 3.884194 0.000000 7.118612 5.586341 6.503858 7.002004 6.441181 6.784839 6.963343 7.271396 6.728153 6.663095 6.893814 9.606692 10.417440 9.731427 10.010561 11.135857 9.301978 4.151587 3.697851 4.225471 3.942287 2.745256 2.391106 3.346111 2.160137 3.402828 1.092907 3.884153 4.306135 2.151046 0.000000 7.547285 6.123713 6.358708 6.441313 6.151138 7.367074 7.978811 7.468254 7.647616 7.496174 8.234717 9.603287 10.709044 9.296912 10.367904 10.902831 8.901995 5.224356 4.410440 5.905949 5.013913 4.292736 4.795188 4.776975 2.779522 2.393730 2.393723 1.390686 3.385229 1.388322 3.383152 0.000000 6.831449 5.712559 5.423864 5.365518 5.035141 6.955773 7.792315 6.954726 7.120620 6.859705 7.935321 8.523829 9.640706 7.905885 9.561143 9.677853 7.807385 5.273261 4.620535 6.229455 4.942466 4.695020 5.552113 5.024128 3.426351 2.172221 3.882269 1.091154 2.501822 3.409136 4.975050 2.151617 0.000000 8.588720 7.023649 7.653533 7.850347 7.582629 8.176589 8.541953 8.376533 8.511415 8.457692 8.859304 10.864049 11.915897 10.813559 11.378435 12.257530 10.219989 5.822293 5.012894 6.146509 5.739003 4.708148 4.726342 5.255150 3.425636 3.882785 2.174520 3.409912 4.975064 1.091076 2.498922 2.150159 4.296067 0.000000 8.643492 7.252070 7.385537 7.322946 7.198968 8.413457 9.062018 8.389691 8.856332 8.725779 9.475081 10.553321 11.746446 10.184780 11.335760 11.759124 9.705565 6.450910 5.565937 7.137020 6.314739 5.629969 6.109019 6.088105 4.116775 3.611770 3.613295 2.350854 4.497688 2.350153 4.496500 1.337253 2.589935 2.590897 0.000000 0.6658692 0.0938113 0.0884869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 318.19391919999987 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1.512564 0.000000 2.203377 2.225843 1.093136 0.000000 2.238766 2.234832 1.092810 1.853385 0.000000 1.506833 1.513734 2.237316 2.523369 3.243570 0.000000 2.239954 2.239024 3.245240 3.616175 4.170797 1.093306 0.000000 2.202942 2.225902 2.522522 2.310947 3.614743 1.093126 1.852317 0.000000 1.391433 1.987840 2.368518 3.349019 2.631846 2.372530 2.641650 3.351802 0.000000 2.163817 2.583997 2.633655 3.700498 2.422556 3.339689 3.708162 4.248399 1.092196 0.000000 2.162694 2.584532 3.336777 4.247334 3.699222 2.638352 2.433989 3.705182 1.092992 1.875144 0.000000 2.564556 4.046712 3.297393 3.254711 3.865645 3.297558 3.864989 3.255288 3.576213 4.119026 4.119199 0.000000 3.386072 4.997383 4.372246 4.636750 4.681330 4.377564 4.690268 4.642423 3.827939 4.175006 4.178262 1.696709 0.000000 3.190402 4.503410 3.269537 3.171719 3.401931 4.279789 5.077682 4.235600 4.084838 4.216385 4.916409 1.709772 2.407850 0.000000 3.178545 4.495643 4.275591 4.238818 5.071594 3.263013 3.388665 3.175803 4.069615 4.901157 4.198149 1.710290 2.407974 3.410490 0.000000 4.171230 5.592163 4.742237 4.464566 5.257095 4.738243 5.248750 4.460696 5.182832 5.674678 5.672356 1.619835 2.262095 2.265791 2.266128 0.000000 2.985829 3.950102 3.148572 2.555172 3.932756 3.139995 3.918296 2.544440 4.331987 4.956859 4.953703 1.737558 3.423751 2.424695 2.424669 2.271009 0.000000 3.000580 1.496873 2.745033 3.451907 3.070219 2.753388 3.087480 3.457994 2.794798 3.108109 3.113814 5.519015 6.336642 5.893123 5.888912 7.081870 5.419480 0.000000 3.693051 2.082690 3.124848 3.534012 3.502293 3.192883 3.617409 3.595344 3.781068 4.103780 4.148020 6.055457 7.078304 6.375003 6.420271 7.535751 5.641429 1.107394 0.000000 3.438574 2.144145 3.594413 4.302745 4.017106 2.942052 2.865693 3.755471 3.025757 3.497146 2.941002 5.935688 6.632026 6.551038 6.022184 7.505046 5.944837 1.103719 1.784843 0.000000 3.514160 2.356244 3.086732 3.968166 2.903857 3.796266 4.190778 4.559107 2.953034 2.749390 3.412115 6.004828 6.600267 6.067934 6.640343 7.587751 6.124830 1.392855 2.079405 2.080000 0.000000 4.915388 3.641042 4.389843 5.165910 4.125624 5.051555 5.357275 5.756074 4.314151 4.034006 4.636645 7.409017 8.000530 7.413817 8.017882 8.983678 7.444716 2.355419 2.586623 2.757662 1.412555 0.000000 5.356001 4.040634 5.064229 5.845447 4.963601 5.281552 5.372711 6.040167 4.658105 4.528867 4.730924 7.912862 8.463300 8.118490 8.313162 9.513020 7.974541 2.600440 2.840083 2.546211 2.077379 1.104605 0.000000 5.413088 4.358814 4.905396 5.758744 4.425754 5.794681 6.112552 6.556275 4.648070 4.123419 4.996014 7.823695 8.239173 7.675713 8.554178 9.390625 8.026988 3.248466 3.619852 3.638561 2.004667 1.099592 1.777293 0.000000 5.611109 4.189423 4.744807 5.260909 4.491800 5.600746 6.059177 6.067522 5.333160 5.114178 5.794463 7.988596 8.812490 7.866048 8.673510 9.482823 7.717681 2.993354 2.631290 3.597348 2.437849 1.513357 2.159594 2.157312 0.000000 5.511644 4.236631 4.346698 4.687372 3.956501 5.658860 6.336517 5.960219 5.478244 5.191870 6.161524 7.637335 8.564351 7.270446 8.531216 9.023536 7.236443 3.453012 3.008083 4.338820 2.907056 2.523883 3.423776 2.936461 1.400470 0.000000 6.746025 5.220792 5.932424 6.350470 5.800258 6.504159 6.850660 6.903757 6.492170 6.375109 6.826735 9.148067 10.038363 9.127790 9.696097 10.632854 8.755909 3.910890 3.335239 4.265911 3.632732 2.535302 2.635504 3.155346 1.397205 2.409302 0.000000 6.567290 5.287407 5.278249 5.373007 4.948702 6.595357 7.325499 6.709175 6.713122 6.481344 7.424931 8.514623 9.582730 8.067829 9.428234 9.789570 7.884679 4.598916 3.920693 5.465439 4.255867 3.810908 4.581534 4.218115 2.429509 1.391844 2.791308 0.000000 4.856716 3.812896 3.624556 4.025005 3.050059 5.255889 6.027361 5.581921 4.849449 4.457813 5.658312 6.849918 7.710281 6.342206 7.887660 8.211441 6.563059 3.343014 3.153625 4.351535 2.649153 2.719286 3.769847 2.960684 2.159278 1.092315 3.399692 2.151572 0.000000 7.647055 6.117299 6.660845 6.889052 6.532904 7.346822 7.786014 7.574411 7.575147 7.474358 7.995726 9.908923 10.935915 9.792406 10.509539 11.307915 9.316325 4.961189 4.186524 5.414171 4.789064 3.820943 4.025033 4.374636 2.429640 2.791891 1.394797 2.428809 3.884194 0.000000 7.118612 5.586341 6.503858 7.002004 6.441181 6.784839 6.963343 7.271396 6.728153 6.663095 6.893814 9.606692 10.417440 9.731427 10.010561 11.135857 9.301978 4.151587 3.697851 4.225471 3.942287 2.745256 2.391106 3.346111 2.160137 3.402828 1.092907 3.884153 4.306135 2.151046 0.000000 7.547285 6.123713 6.358708 6.441313 6.151138 7.367074 7.978811 7.468254 7.647616 7.496174 8.234717 9.603287 10.709044 9.296912 10.367904 10.902831 8.901995 5.224356 4.410440 5.905949 5.013913 4.292736 4.795188 4.776975 2.779522 2.393730 2.393723 1.390686 3.385229 1.388322 3.383152 0.000000 6.831449 5.712559 5.423864 5.365518 5.035141 6.955773 7.792315 6.954726 7.120620 6.859705 7.935321 8.523829 9.640706 7.905885 9.561143 9.677853 7.807385 5.273261 4.620535 6.229455 4.942466 4.695020 5.552113 5.024128 3.426351 2.172221 3.882269 1.091154 2.501822 3.409136 4.975050 2.151617 0.000000 8.588720 7.023649 7.653533 7.850347 7.582629 8.176589 8.541953 8.376533 8.511415 8.457692 8.859304 10.864049 11.915897 10.813559 11.378435 12.257530 10.219989 5.822293 5.012894 6.146509 5.739003 4.708148 4.726342 5.255150 3.425636 3.882785 2.174520 3.409912 4.975064 1.091076 2.498922 2.150159 4.296067 0.000000 8.643492 7.252070 7.385537 7.322946 7.198968 8.413457 9.062018 8.389691 8.856332 8.725779 9.475081 10.553321 11.746446 10.184780 11.335760 11.759124 9.705565 6.450910 5.565937 7.137020 6.314739 5.629969 6.109019 6.088105 4.116775 3.611770 3.613295 2.350854 4.497688 2.350153 4.496500 1.337253 2.589935 2.590897 0.000000 0.6658692 0.0938113 0.0884869 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4672103516. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 102 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 9.25D-02 9.92D-02. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 1.38D-02 3.51D-02. 102 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 6.69D-04 7.24D-03. 102 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 1.81D-05 6.60D-04. 102 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 1.89D-07 5.43D-05. 102 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 1.15D-09 4.55D-06. 101 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 6.82D-12 3.19D-07. 44 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 3.51D-14 1.94D-08. 3 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 1.78D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 760 with 108 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 202.397 7.896 181.082 -3.437 21.344 160.301 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 6 6 6 1 1 6 1 1 6 1 1 16 9 9 9 9 9 6 1 1 8 6 1 1 6 6 6 6 1 6 1 6 1 1 9 0.004757035 -0.000681272 -0.000257035 -0.008114592 0.000210206 -0.009467982 -0.000806211 -0.001111185 -0.000463866 0.000058901 0.000321574 -0.000089305 -0.000210085 -0.000540079 -0.000801384 0.001684532 -0.000586661 0.000598262 0.000122703 0.000198090 -0.000124181 -0.000200643 -0.000059753 -0.000064230 0.000468013 0.005081515 0.002278496 -0.000663307 -0.000574443 -0.000289895 -0.000550400 -0.000218812 -0.000082113 -0.000049594 -0.000265637 0.000080917 0.000220764 0.000123563 0.000054843 -0.000044562 0.000057801 0.000228940 0.000049454 0.000120002 -0.000278561 -0.000013039 0.000108446 0.000003445 -0.000243381 0.000095934 -0.000079365 0.004491025 0.003673072 0.011156185 -0.001203318 0.004651283 -0.001265623 -0.003395048 -0.000989152 -0.002339548 0.012822203 -0.006222665 0.003488879 -0.003373721 -0.003498665 0.002598142 -0.000285738 -0.000286789 0.002263659 -0.000113128 0.006758836 -0.002876380 -0.003226220 -0.006524566 -0.005521634 -0.001762596 0.001021210 0.001687351 -0.000581051 0.001924396 0.002817206 0.001806910 0.000067151 0.000983575 0.000099737 0.000088785 -0.001509057 -0.001755976 -0.001405354 0.000260081 -0.000225810 -0.000519553 -0.001676533 0.000430946 -0.001419191 -0.000900220 -0.000069486 0.000068973 -0.000030804 -0.000167691 0.000147698 -0.000131151 0.000043372 0.000185243 -0.000251113 0.012822203 0.002836004 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 3 -1574.68344804 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 PT27654.100S 2026-02-27T16:17:48.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.060455 -0.330093 0.265905 0.268299 0.360540 1.359376 -0.446985 -0.462320 -0.459833 -0.357788 -0.464762 0.504203 -0.424245 0.396231 -0.144274 0.018288 0.009800 -0.050428 -0.048746 0.287554 -0.220269 -0.00000 -24.76970 -24.76557 -19.29040 -10.41718 -10.41218 -10.39207 -10.39037 -10.38507 -10.36266 -10.35818 -10.35451 -10.31949 -10.31839 -10.31784 -10.31546 -10.31520 -8.27696 -6.23085 -6.23081 -6.22356 -1.34435 -1.32088 -1.23776 -1.22965 -1.22694 -1.19720 -1.16703 -1.10947 -0.97060 -0.89004 -0.85993 -0.85796 -0.84725 -0.83276 -0.83135 -0.76821 -0.72557 -0.69934 -0.68983 -0.67755 -0.64453 -0.63756 -0.63728 -0.63191 -0.61989 -0.61693 -0.60802 -0.59718 -0.58443 -0.57124 -0.56845 -0.55647 -0.53677 -0.53514 -0.53460 -0.52599 -0.52335 -0.51964 -0.51325 -0.50009 -0.49812 -0.49383 -0.49162 -0.47804 -0.47443 -0.46211 -0.46131 -0.46094 -0.45917 -0.45759 -0.45042 -0.44487 -0.43786 -0.43167 -0.42380 -0.42297 -0.37351 -0.34982 -0.33018 -0.32657 -0.01046 0.03944 0.04319 0.05542 0.12855 0.13650 0.14601 0.15179 0.15611 0.15746 0.16364 0.17403 0.17865 0.18188 0.19091 0.19457 0.20166 0.20474 0.20949 0.22483 0.22841 0.23848 0.24114 0.24877 0.25131 0.26815 0.27403 0.29079 0.30367 0.31529 0.33439 0.36168 0.37178 0.38496 0.38697 0.41115 0.42962 0.45132 0.46118 0.47247 0.47897 0.48308 0.48839 0.50694 0.52195 0.52767 0.53134 0.53867 0.54547 0.54762 0.56400 0.57024 0.58023 0.60237 0.60695 0.61660 0.62223 0.63115 0.63484 0.65474 0.65875 0.67077 0.67702 0.68058 0.68390 0.69308 0.69699 0.70230 0.70343 0.71021 0.71899 0.72272 0.72841 0.73015 0.73760 0.74179 0.74375 0.75404 0.76212 0.76680 0.77302 0.78148 0.78475 0.79082 0.80238 0.81215 0.81967 0.83152 0.83241 0.84793 0.85578 0.88493 0.89689 0.90128 0.90773 0.91391 0.93164 0.95077 0.96355 0.97163 1.00279 1.02687 1.04468 1.05892 1.09684 1.10252 1.14895 1.17878 1.18594 1.20926 1.21740 1.22597 1.23212 1.23923 1.24967 1.25236 1.25715 1.26803 1.27185 1.28253 1.29111 1.30583 1.31016 1.31360 1.32136 1.32728 1.34035 1.34787 1.35931 1.36859 1.37937 1.38536 1.43475 1.44098 1.47453 1.50116 1.50578 1.50976 1.53636 1.54963 1.55490 1.56093 1.56687 1.57329 1.58401 1.59260 1.59551 1.61717 1.63003 1.66533 1.67101 1.69624 1.69894 1.70051 1.72844 1.73420 1.74449 1.75460 1.76379 1.78927 1.79594 1.80660 1.81026 1.81210 1.81937 1.83051 1.83903 1.84830 1.86266 1.86764 1.88507 1.89343 1.90136 1.91532 1.92489 1.93757 1.95325 1.96655 1.96889 1.97735 1.98883 2.00065 2.01128 2.01889 2.02639 2.04839 2.05228 2.05278 2.06663 2.08234 2.10748 2.11597 2.12585 2.15130 2.17017 2.18374 2.19354 2.20127 2.22945 2.24862 2.25808 2.26899 2.29041 2.31073 2.31970 2.32427 2.34099 2.34906 2.36059 2.38888 2.41202 2.42237 2.43388 2.44628 2.45299 2.47150 2.48737 2.50467 2.54761 2.58148 2.60999 2.62777 2.66988 2.68204 2.70093 2.70467 2.71478 2.75342 2.78777 2.80470 2.81666 2.82660 2.85736 2.87562 2.91664 2.92041 2.94226 2.95542 2.96837 2.97832 2.99964 3.01764 3.03466 3.07191 3.10631 3.13458 3.13550 3.13737 3.14342 3.14624 3.15159 3.16012 3.16387 3.16842 3.18457 3.18897 3.19158 3.19177 3.19395 3.20127 3.20287 3.20665 3.20687 3.21712 3.21902 3.25059 3.25241 3.25974 3.26323 3.26917 3.30724 3.36488 3.40421 3.42078 3.51535 3.51611 3.54599 3.58076 3.60078 3.65612 3.66767 3.72318 3.97762 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 C C C H H C H H C H H S F F F F F C H H O C H H C C C C H C H C H H F -0.106544 -0.333786 0.063007 0.097626 0.105589 0.070248 0.103751 0.100374 0.070787 0.138306 0.137362 1.378270 -0.443640 -0.452799 -0.453266 -0.352847 -0.455275 0.356107 0.084070 0.062073 -0.420678 0.302507 0.039178 0.069528 -0.175984 -0.018196 -0.023454 -0.092859 0.038702 -0.095173 0.039711 0.288199 0.048984 0.048690 -0.218567 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.106544 -0.333786 0.266222 0.274373 0.346456 1.378270 -0.443640 -0.452799 -0.453266 -0.352847 -0.455275 0.502250 -0.420678 0.411214 -0.175984 0.020506 0.016257 -0.043875 -0.046484 0.288199 -0.218567 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 204.314 7.953 188.310 -1.226 21.713 160.977 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3038 -17.4902 -2.4684 17.6661 -138.1765 -178.2599 -124.3974 -60.4053 -5.6633 1.7446 8.7681 -31.3153 22.5472 -60.4053 -5.6633 1.7446 -608.2061 -243.7445 -143.2419 -360.2143 -138.3178 -71.4686 -199.6365 11.7058 -91.5883 -18.1301 -5558.5223 -9511.8941 -814.6748 -2728.3332 23.7441 -2909.4112 529.1373 58.9058 375.9699 -3147.2807 -1021.7762 -1725.5405 129.9871 45.3930 -715.8220 0 -1574.683448 5.44E-9 1.138E-6 6.5188697,-23.2821676,16.7632979,-44.9098413,-4.210536,1.2970591 C01[X(C13H14F6O1S1)] -0.1195291 -6.8811711 -0.9711432 0.|0.|0.|0.|0.|0. -0.000000489 0.000000448 0.000000572 0.000000330 -0.000000057 0.000000305 -0.000000890 0.000000258 -0.000000370 -0.000000939 -0.000000176 -0.000001349 -0.000001660 0.000000609 -0.000000228 0.000000824 -0.000000241 0.000000185 0.000001560 -0.000000290 0.000000884 0.000000842 -0.000000641 -0.000000734 -0.000000384 0.000000852 0.000001714 -0.000001097 0.000001277 0.000001949 0.000000330 0.000000835 0.000002426 -0.000001562 0.000000558 -0.000000127 -0.000002110 0.000001309 0.000001044 -0.000002878 0.000000898 -0.000000744 -0.000000256 0.000000199 0.000000186 -0.000002128 0.000000524 -0.000000885 -0.000001033 -0.000000228 -0.000001576 0.000000957 -0.000000112 0.000000759 0.000001282 -0.000000555 -0.000000054 0.000001765 -0.000000133 0.000001445 0.000000119 0.000000502 0.000001215 0.000000484 0.000000372 0.000001415 0.000001414 0.000000219 0.000001966 -0.000000155 0.000000861 0.000001954 0.000000466 -0.000000187 0.000000167 -0.000000424 -0.000000158 -0.000000769 0.000001502 -0.000000563 0.000000068 -0.000000456 -0.000000559 -0.000001829 -0.000001178 0.000000239 -0.000000623 0.000001501 -0.000001014 -0.000001020 0.000002217 -0.000000567 0.000000818 0.000000515 -0.000001058 -0.000001995 -0.000001192 -0.000000584 -0.000002598 0.000002217 -0.000001385 -0.000001157 0.000000505 -0.000001452 -0.000003013 318.19391919999987 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.02,1.1369,-.0214;2.1823,-.1844,-.4071;1.7419,.7646,.6853;.8861,1.4053,.4572;1.8109,.4074,1.7157;2.4998,.899,-1.4154;3.2222,.6608,-2.2008;1.6685,1.5435,-1.7128;4.007,.2035,.2798;4.1246,-.1758,1.2972;4.7635,-.0644,-.4622;3.1949,3.6855,.2052;4.7673,3.9191,.7983;2.5886,3.718,1.8036;3.7662,3.9062,-1.3916;3.0606,5.2991,.2507;1.5643,3.7171,-.3941;2.0989,-1.6745,-.5224;1.0537,-1.8849,-.8216;2.7573,-2.0306,-1.3335;2.4161,-2.2475,.7069;2.0653,-3.6113,.8176;2.498,-4.1936,-.0153;2.5429,-3.9573,1.7456;.5691,-3.8286,.8846;-.2265,-2.984,1.6688;-.0412,-4.8711,.1824;-1.6021,-3.1758,1.7575;.2383,-2.1584,2.2125;-1.417,-5.0846,.2671;.563,-5.5307,-.4455;-2.176,-4.23,1.0551;-2.2323,-2.5229,2.3635;-1.9033,-5.896,-.2766;-3.4969,-4.4215,1.1374; Gaussian 16 GINC-EXP-17-53 TVU3 Title Card Required ES64L-G16RevC.01 RwB97XD def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVP 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 0 318.19391919999987 AuxInfo=1/0/N:1;2;3;6;9;18;22;25;26;27;28;30;32;13;14;15;16;17;35;21;12;4;5;7;8;10;11;19;20;23;24;29;31;33;34/rA:35nC0C0C0H0H0C0H0H0C0H0H0S0F0F0F0F0F0C0H0H0O0C0H0H0C0C0C0C0H0C0H0C0H0H0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.02,1.1369,-.0214;2.1823,-.1844,-.4071;1.7419,.7646,.6853;.8861,1.4053,.4572;1.8109,.4074,1.7157;2.4998,.899,-1.4154;3.2222,.6608,-2.2008;1.6685,1.5435,-1.7128;4.007,.2035,.2798;4.1246,-.1758,1.2972;4.7635,-.0644,-.4622;3.1949,3.6855,.2052;4.7673,3.9191,.7983;2.5886,3.718,1.8036;3.7662,3.9062,-1.3916;3.0606,5.2991,.2507;1.5643,3.7171,-.3941;2.0989,-1.6745,-.5224;1.0537,-1.8849,-.8216;2.7573,-2.0306,-1.3335;2.4161,-2.2475,.7069;2.0653,-3.6113,.8176;2.498,-4.1936,-.0153;2.5429,-3.9573,1.7456;.5691,-3.8286,.8846;-.2265,-2.984,1.6688;-.0412,-4.8711,.1824;-1.6021,-3.1758,1.7575;.2383,-2.1584,2.2125;-1.417,-5.0846,.2671;.563,-5.5307,-.4455;-2.176,-4.23,1.0551;-2.2323,-2.5229,2.3635;-1.9033,-5.896,-.2766;-3.4969,-4.4215,1.1374; Title Card Required Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 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 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.6113 1.5072 1.5068 1.3914 1.5126 1.5137 1.4969 1.0931 1.0928 2.5552 1.0933 1.0931 2.5444 1.0922 1.093 1.6967 1.7098 1.7103 1.6198 1.7376 1.1074 1.1037 1.3929 1.4126 1.1046 1.0996 1.5134 1.4005 1.3972 1.3918 1.0923 1.3948 1.0929 1.3907 1.0912 1.3883 1.0911 1.3373 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 3 3 6 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 13 13 13 14 14 15 15 16 4 4 8 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 9 6 9 9 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 14 15 16 16 17 16 17 17 8 12 12 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 82.556 95.856 109.5304 109.8266 149.7366 95.3422 131.6053 132.2865 114.9183 117.9947 116.4237 117.2248 115.9603 113.077 118.0924 114.9088 117.4641 116.3391 115.8141 113.1894 120.7299 120.5607 118.2113 89.9565 89.945 85.9772 85.7201 89.3898 85.7189 89.3717 85.0523 53.8929 96.7595 97.1699 105.2255 110.1553 109.1983 107.6493 112.039 112.3296 114.1937 110.6406 105.196 112.811 107.476 110.1817 110.2998 119.9845 121.1148 118.8987 120.9332 119.5309 119.5343 120.9671 119.8387 119.1941 118.6941 121.5806 119.7252 118.6524 121.5513 119.7935 121.85 119.0187 119.1307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 A68 A69 13 14 13 14 12 12 12 12 17 15 17 15 14 13 14 13 -1 -1 -2 -2 179.3463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9015 171.0532 188.5753 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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 14 14 15 15 16 16 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 32 18 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 19 20 21 19 20 21 19 20 21 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 35 0.4754 -62.7015 154.7747 -176.1641 41.3121 -154.981 62.6368 -41.7639 175.8539 -94.0624 94.179 -41.9976 146.2439 -146.0596 42.1819 60.75 -155.6043 -109.9291 33.7167 155.6579 -60.7376 -33.7641 109.8404 174.9446 -69.2946 54.5097 79.2297 -165.0095 -41.2052 -88.1797 27.5811 151.3854 -22.6588 -95.2445 120.6478 74.9011 -19.062 23.241 95.7721 -120.02 -75.1649 17.9924 -67.055 -121.3799 121.4311 67.1062 -152.8118 152.8633 165.5387 49.3732 -71.9508 53.8242 169.5997 -70.119 -42.2456 138.286 -166.4413 14.0903 75.0623 -104.4061 -179.2107 1.2514 0.2694 -179.2684 178.7327 -1.3923 -0.7414 179.1336 0.2792 -179.8613 179.817 -0.3234 0.6477 -179.9636 -179.2281 0.1606 -0.3782 179.8992 179.7596 0.037 -0.0793 179.643 -179.479 0.2433 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.04230 0.00121 0.00158 0.00185 0.00327 0.00482 0.00587 0.01125 0.01215 0.01249 0.01388 0.01655 0.01698 0.01853 0.01855 0.02126 0.02168 0.02352 0.02361 0.02589 0.02781 0.02813 0.03046 0.03280 0.03409 0.03591 0.03720 0.04845 0.05098 0.05485 0.05588 0.05935 0.06076 0.06462 0.06963 0.07515 0.10256 0.10433 0.10469 0.10786 0.10895 0.10954 0.11247 0.11656 0.11685 0.11914 0.12350 0.12549 0.12718 0.12761 0.14016 0.14145 0.14552 0.16239 0.17349 0.17578 0.17723 0.18919 0.19066 0.19240 0.19448 0.19851 0.22388 0.23334 0.23550 0.24334 0.25432 0.25554 0.26147 0.26807 0.28269 0.30613 0.31395 0.31758 0.32449 0.32814 0.33094 0.33434 0.33945 0.34378 0.36290 0.36352 0.36480 0.36655 0.36682 0.36823 0.36878 0.37122 0.37166 0.39232 0.40651 0.43157 0.44596 0.45022 0.46585 0.49561 0.49914 0.53772 0.54586 A1 A20 A14 D5 D8 1 0.30611 0.29034 0.28663 -0.21700 0.21195 A4 A3 D37 D42 A34 Angle between quadratic step and forces= 65.08 degrees. 1 2 0.00001133 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.04496 2.84817 2.84750 2.62943 2.85833 2.86054 2.82868 2.06573 2.06511 4.82857 2.06605 2.06571 4.80829 2.06395 2.06546 3.20632 3.23100 3.23198 3.06105 3.28351 2.09267 2.08573 2.63211 2.66934 2.08740 2.07793 2.85983 2.64651 2.64033 2.63020 2.06418 2.63578 2.06529 2.62801 2.06198 2.62355 2.06184 2.52704 1.44087 1.67300 1.91167 1.91684 2.61340 1.66403 2.29695 2.30884 2.00570 2.05940 2.03198 2.04596 2.02389 1.97357 2.06110 2.00554 2.05013 2.03050 2.02134 1.97553 2.10713 2.10418 2.06318 1.57004 1.56984 1.50059 1.49610 1.56015 1.49608 1.55983 1.48444 0.94061 1.68877 1.69593 1.83653 1.92257 1.90587 1.87883 1.95545 1.96052 1.99306 1.93104 1.83602 1.96892 1.87581 1.92303 1.92509 2.09412 2.11385 2.07517 2.11068 2.08621 2.08627 2.11127 2.09158 2.08033 2.07160 2.12198 2.08960 2.07088 2.12147 2.09079 2.12668 2.07727 2.07922 3.13018 3.13987 2.98544 3.29126 0.00830 -1.09435 2.70133 -3.07464 0.72103 -2.70493 1.09322 -0.72892 3.06923 -1.64170 1.64373 -0.73300 2.55244 -2.54922 0.73621 1.06029 -2.71581 -1.91862 0.58847 2.71674 -1.06007 -0.58929 1.91708 3.05336 -1.20942 0.95137 1.38282 -2.87996 -0.71917 -1.53903 0.48138 2.64217 -0.39547 -1.66233 2.10570 1.30727 -0.33270 0.40563 1.67154 -2.09474 -1.31188 0.31403 -1.17033 -2.11848 2.11937 1.17122 -2.66707 2.66797 2.88920 0.86173 -1.25578 0.93941 2.96007 -1.22381 -0.73732 2.41355 -2.90495 0.24592 1.31008 -1.82223 -3.12782 0.02184 0.00470 -3.12882 3.11947 -0.02430 -0.01294 3.12647 0.00487 -3.13917 3.13840 -0.00565 0.01130 -3.14096 -3.12812 0.00280 -0.00660 3.13983 3.13740 0.00065 -0.00138 3.13536 -3.13250 0.00425 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 3.04496 2.84817 2.84750 2.62943 2.85833 2.86054 2.82868 2.06573 2.06511 4.82857 2.06605 2.06571 4.80829 2.06395 2.06546 3.20632 3.23100 3.23198 3.06105 3.28351 2.09267 2.08573 2.63211 2.66934 2.08740 2.07793 2.85983 2.64651 2.64033 2.63020 2.06418 2.63578 2.06529 2.62801 2.06198 2.62355 2.06184 2.52704 1.44087 1.67300 1.91167 1.91684 2.61340 1.66403 2.29695 2.30884 2.00570 2.05940 2.03198 2.04596 2.02389 1.97357 2.06110 2.00554 2.05013 2.03050 2.02134 1.97553 2.10713 2.10418 2.06318 1.57004 1.56984 1.50059 1.49610 1.56015 1.49608 1.55983 1.48444 0.94061 1.68877 1.69594 1.83653 1.92257 1.90587 1.87883 1.95545 1.96052 1.99306 1.93104 1.83602 1.96892 1.87581 1.92303 1.92509 2.09412 2.11385 2.07517 2.11068 2.08621 2.08627 2.11127 2.09158 2.08033 2.07160 2.12198 2.08960 2.07088 2.12147 2.09079 2.12668 2.07727 2.07922 3.13018 3.13987 2.98544 3.29126 0.00830 -1.09435 2.70133 -3.07464 0.72103 -2.70493 1.09322 -0.72892 3.06923 -1.64170 1.64373 -0.73300 2.55244 -2.54922 0.73621 1.06029 -2.71581 -1.91862 0.58847 2.71674 -1.06007 -0.58930 1.91707 3.05337 -1.20941 0.95138 1.38282 -2.87996 -0.71916 -1.53902 0.48139 2.64218 -0.39547 -1.66233 2.10570 1.30727 -0.33270 0.40563 1.67154 -2.09475 -1.31187 0.31403 -1.17033 -2.11848 2.11937 1.17122 -2.66707 2.66797 2.88920 0.86173 -1.25577 0.93941 2.96008 -1.22380 -0.73733 2.41354 -2.90495 0.24592 1.31008 -1.82223 -3.12782 0.02184 0.00470 -3.12882 3.11947 -0.02430 -0.01294 3.12647 0.00487 -3.13917 3.13840 -0.00565 0.01130 -3.14096 -3.12812 0.00280 -0.00660 3.13983 3.13740 0.00065 -0.00138 3.13536 -3.13250 0.00425 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.000043 0.000011 0.000015 0.000010 0.000060 0.000040 YES YES YES YES -1.428108e-12 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 1 1 1 1 2 2 2 3 3 4 6 6 8 9 9 12 12 12 12 12 18 18 18 21 22 22 22 25 25 26 26 27 27 28 28 30 30 32 2 3 6 9 3 6 18 4 5 17 7 8 17 10 11 13 14 15 16 17 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 32 34 35 1.6113 1.5072 1.5068 1.3914 1.5126 1.5137 1.4969 1.0931 1.0928 2.5552 1.0933 1.0931 2.5444 1.0922 1.093 1.6967 1.7098 1.7103 1.6198 1.7376 1.1074 1.1037 1.3929 1.4126 1.1046 1.0996 1.5134 1.4005 1.3972 1.3918 1.0923 1.3948 1.0929 1.3907 1.0912 1.3883 1.0911 1.3373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 3 3 6 1 3 3 6 1 1 2 2 4 3 1 1 2 2 7 6 1 1 10 13 13 13 14 14 15 15 16 4 4 8 2 2 2 19 19 20 18 21 21 21 23 23 24 22 22 26 25 25 28 25 25 30 26 26 32 27 27 32 28 28 30 1 1 1 1 2 2 2 2 3 3 3 3 3 4 6 6 6 6 6 8 9 9 9 12 12 12 12 12 12 12 12 17 17 17 18 18 18 18 18 18 21 22 22 22 22 22 22 25 25 25 26 26 26 27 27 27 28 28 28 30 30 30 32 32 32 9 6 9 9 18 6 18 18 4 5 4 5 5 17 7 8 7 8 8 17 10 11 11 14 15 16 16 17 16 17 17 8 12 12 19 20 21 20 21 21 22 23 24 25 24 25 25 26 27 27 28 29 29 30 31 31 32 33 33 32 34 34 30 35 35 82.556 95.856 109.5304 109.8266 149.7366 95.3422 131.6053 132.2865 114.9183 117.9947 116.4237 117.2248 115.9603 113.077 118.0924 114.9088 117.4641 116.3391 115.8141 113.1894 120.7299 120.5607 118.2113 89.9565 89.945 85.9772 85.7201 89.3898 85.7189 89.3717 85.0523 53.8929 96.7595 97.1699 105.2255 110.1553 109.1983 107.6493 112.039 112.3296 114.1937 110.6406 105.196 112.811 107.476 110.1817 110.2998 119.9845 121.1148 118.8987 120.9332 119.5309 119.5343 120.9671 119.8387 119.1941 118.6941 121.5806 119.7252 118.6524 121.5513 119.7935 121.85 119.0187 119.1307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 A67 A68 13 14 13 12 12 12 17 15 17 14 13 14 -1 -1 -2 179.3463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9015 171.0532 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 9 6 6 9 9 3 3 9 9 2 2 3 3 6 6 6 6 18 18 3 3 18 18 1 1 1 3 3 3 6 6 6 1 2 5 3 3 1 2 7 6 6 14 14 15 15 16 16 2 19 20 18 18 18 21 21 23 23 24 24 22 22 27 27 22 22 26 26 25 25 29 29 25 25 31 31 26 26 33 33 27 27 34 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 6 6 6 8 8 12 12 12 12 12 12 18 18 18 21 21 21 22 22 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 2 3 3 3 3 6 6 6 6 9 9 9 9 9 9 3 3 3 3 6 6 6 6 18 18 18 18 18 18 18 18 18 4 4 4 17 17 8 8 8 17 17 17 17 17 17 17 17 21 21 21 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 32 32 32 32 32 32 32 18 4 5 4 5 7 8 7 8 10 11 10 11 10 11 4 5 4 5 7 8 7 8 19 20 21 19 20 21 19 20 21 17 17 17 8 12 17 17 17 4 12 4 8 4 8 4 8 22 22 22 23 24 25 26 27 26 27 26 27 28 29 28 29 30 31 30 31 32 33 32 33 32 34 32 34 30 35 30 35 28 35 28 0.4754 -62.7015 154.7747 -176.1641 41.3121 -154.981 62.6368 -41.7639 175.8539 -94.0624 94.179 -41.9976 146.2439 -146.0596 42.1819 60.75 -155.6043 -109.9291 33.7167 155.6579 -60.7376 -33.7641 109.8404 174.9446 -69.2946 54.5097 79.2297 -165.0095 -41.2052 -88.1797 27.5811 151.3854 -22.6588 -95.2445 120.6478 74.9011 -19.062 23.241 95.7721 -120.02 -75.1649 17.9924 -67.055 -121.3799 121.4311 67.1062 -152.8118 152.8633 165.5387 49.3732 -71.9508 53.8242 169.5997 -70.119 -42.2456 138.286 -166.4413 14.0903 75.0623 -104.4061 -179.2107 1.2514 0.2694 -179.2684 178.7327 -1.3923 -0.7414 179.1336 0.2792 -179.8613 179.817 -0.3234 0.6477 -179.9636 -179.2281 0.1606 -0.3782 179.8992 179.7596 0.037 -0.0793 179.643 -179.479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 35 35 35 1.00e+00 60 F 0.000000 1.611325 0.000000 1.507185 1.512564 0.000000 2.203377 2.225843 1.093136 0.000000 2.238766 2.234832 1.092810 1.853385 0.000000 1.506833 1.513734 2.237316 2.523369 3.243570 0.000000 2.239954 2.239024 3.245240 3.616175 4.170797 1.093306 0.000000 2.202942 2.225902 2.522522 2.310947 3.614743 1.093126 1.852317 0.000000 1.391433 1.987840 2.368518 3.349019 2.631846 2.372530 2.641650 3.351802 0.000000 2.163817 2.583997 2.633655 3.700498 2.422556 3.339689 3.708162 4.248399 1.092196 0.000000 2.162694 2.584532 3.336777 4.247334 3.699222 2.638352 2.433989 3.705182 1.092992 1.875144 0.000000 2.564556 4.046712 3.297393 3.254711 3.865645 3.297558 3.864989 3.255288 3.576213 4.119026 4.119199 0.000000 3.386072 4.997383 4.372246 4.636750 4.681330 4.377564 4.690268 4.642423 3.827939 4.175006 4.178262 1.696709 0.000000 3.190402 4.503410 3.269537 3.171719 3.401931 4.279789 5.077682 4.235600 4.084838 4.216385 4.916409 1.709772 2.407850 0.000000 3.178545 4.495643 4.275591 4.238818 5.071594 3.263013 3.388665 3.175803 4.069615 4.901157 4.198149 1.710290 2.407974 3.410490 0.000000 4.171230 5.592163 4.742237 4.464566 5.257095 4.738243 5.248750 4.460696 5.182832 5.674678 5.672356 1.619835 2.262095 2.265791 2.266128 0.000000 2.985829 3.950102 3.148572 2.555172 3.932756 3.139995 3.918296 2.544440 4.331987 4.956859 4.953703 1.737558 3.423751 2.424695 2.424669 2.271009 0.000000 3.000580 1.496873 2.745033 3.451907 3.070219 2.753388 3.087480 3.457994 2.794798 3.108109 3.113814 5.519015 6.336642 5.893123 5.888912 7.081870 5.419480 0.000000 3.693051 2.082690 3.124848 3.534012 3.502293 3.192883 3.617409 3.595344 3.781068 4.103780 4.148020 6.055457 7.078304 6.375003 6.420271 7.535751 5.641429 1.107394 0.000000 3.438574 2.144145 3.594413 4.302745 4.017106 2.942052 2.865693 3.755471 3.025757 3.497146 2.941002 5.935688 6.632026 6.551038 6.022184 7.505046 5.944837 1.103719 1.784843 0.000000 3.514160 2.356244 3.086732 3.968166 2.903857 3.796266 4.190778 4.559107 2.953034 2.749390 3.412115 6.004828 6.600267 6.067934 6.640343 7.587751 6.124830 1.392855 2.079405 2.080000 0.000000 4.915388 3.641042 4.389843 5.165910 4.125624 5.051555 5.357275 5.756074 4.314151 4.034006 4.636645 7.409017 8.000530 7.413817 8.017882 8.983678 7.444716 2.355419 2.586623 2.757662 1.412555 0.000000 5.356001 4.040634 5.064229 5.845447 4.963601 5.281552 5.372711 6.040167 4.658105 4.528867 4.730924 7.912862 8.463300 8.118490 8.313162 9.513020 7.974541 2.600440 2.840083 2.546211 2.077379 1.104605 0.000000 5.413088 4.358814 4.905396 5.758744 4.425754 5.794681 6.112552 6.556275 4.648070 4.123419 4.996014 7.823695 8.239173 7.675713 8.554178 9.390625 8.026988 3.248466 3.619852 3.638561 2.004667 1.099592 1.777293 0.000000 5.611109 4.189423 4.744807 5.260909 4.491800 5.600746 6.059177 6.067522 5.333160 5.114178 5.794463 7.988596 8.812490 7.866048 8.673510 9.482823 7.717681 2.993354 2.631290 3.597348 2.437849 1.513357 2.159594 2.157312 0.000000 5.511644 4.236631 4.346698 4.687372 3.956501 5.658860 6.336517 5.960219 5.478244 5.191870 6.161524 7.637335 8.564351 7.270446 8.531216 9.023536 7.236443 3.453012 3.008083 4.338820 2.907056 2.523883 3.423776 2.936461 1.400470 0.000000 6.746025 5.220792 5.932424 6.350470 5.800258 6.504159 6.850660 6.903757 6.492170 6.375109 6.826735 9.148067 10.038363 9.127790 9.696097 10.632854 8.755909 3.910890 3.335239 4.265911 3.632732 2.535302 2.635504 3.155346 1.397205 2.409302 0.000000 6.567290 5.287407 5.278249 5.373007 4.948702 6.595357 7.325499 6.709175 6.713122 6.481344 7.424931 8.514623 9.582730 8.067829 9.428234 9.789570 7.884679 4.598916 3.920693 5.465439 4.255867 3.810908 4.581534 4.218115 2.429509 1.391844 2.791308 0.000000 4.856716 3.812896 3.624556 4.025005 3.050059 5.255889 6.027361 5.581921 4.849449 4.457813 5.658312 6.849918 7.710281 6.342206 7.887660 8.211441 6.563059 3.343014 3.153625 4.351535 2.649153 2.719286 3.769847 2.960684 2.159278 1.092315 3.399692 2.151572 0.000000 7.647055 6.117299 6.660845 6.889052 6.532904 7.346822 7.786014 7.574411 7.575147 7.474358 7.995726 9.908923 10.935915 9.792406 10.509539 11.307915 9.316325 4.961189 4.186524 5.414171 4.789064 3.820943 4.025033 4.374636 2.429640 2.791891 1.394797 2.428809 3.884194 0.000000 7.118612 5.586341 6.503858 7.002004 6.441181 6.784839 6.963343 7.271396 6.728153 6.663095 6.893814 9.606692 10.417440 9.731427 10.010561 11.135857 9.301978 4.151587 3.697851 4.225471 3.942287 2.745256 2.391106 3.346111 2.160137 3.402828 1.092907 3.884153 4.306135 2.151046 0.000000 7.547285 6.123713 6.358708 6.441313 6.151138 7.367074 7.978811 7.468254 7.647616 7.496174 8.234717 9.603287 10.709044 9.296912 10.367904 10.902831 8.901995 5.224356 4.410440 5.905949 5.013913 4.292736 4.795188 4.776975 2.779522 2.393730 2.393723 1.390686 3.385229 1.388322 3.383152 0.000000 6.831449 5.712559 5.423864 5.365518 5.035141 6.955773 7.792315 6.954726 7.120620 6.859705 7.935321 8.523829 9.640706 7.905885 9.561143 9.677853 7.807385 5.273261 4.620535 6.229455 4.942466 4.695020 5.552113 5.024128 3.426351 2.172221 3.882269 1.091154 2.501822 3.409136 4.975050 2.151617 0.000000 8.588720 7.023649 7.653533 7.850347 7.582629 8.176589 8.541953 8.376533 8.511415 8.457692 8.859304 10.864049 11.915897 10.813559 11.378435 12.257530 10.219989 5.822293 5.012894 6.146509 5.739003 4.708148 4.726342 5.255150 3.425636 3.882785 2.174520 3.409912 4.975064 1.091076 2.498922 2.150159 4.296067 0.000000 8.643492 7.252070 7.385537 7.322946 7.198968 8.413457 9.062018 8.389691 8.856332 8.725779 9.475081 10.553321 11.746446 10.184780 11.335760 11.759124 9.705565 6.450910 5.565937 7.137020 6.314739 5.629969 6.109019 6.088105 4.116775 3.611770 3.613295 2.350854 4.497688 2.350153 4.496500 1.337253 2.589935 2.590897 0.000000 0.6658692 0.0938113 0.0884869 1 -1574.68344804 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 46.8260, EpsInf= 2.0079) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4672103509. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.41D-14 1.00D-09 XBig12= 8.79D+01 3.47D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.41D-14 1.00D-09 XBig12= 9.62D+00 2.96D-01. 105 vectors produced by pass 2 Test12= 2.41D-14 1.00D-09 XBig12= 2.86D-01 6.88D-02. 105 vectors produced by pass 3 Test12= 2.41D-14 1.00D-09 XBig12= 3.72D-03 8.65D-03. 105 vectors produced by pass 4 Test12= 2.41D-14 1.00D-09 XBig12= 5.72D-05 9.58D-04. 105 vectors produced by pass 5 Test12= 2.41D-14 1.00D-09 XBig12= 3.80D-07 7.34D-05. 104 vectors produced by pass 6 Test12= 2.41D-14 1.00D-09 XBig12= 2.33D-09 4.98D-06. 39 vectors produced by pass 7 Test12= 2.41D-14 1.00D-09 XBig12= 1.19D-11 4.19D-07. 3 vectors produced by pass 8 Test12= 2.41D-14 1.00D-09 XBig12= 6.02D-14 3.05D-08. 3 vectors produced by pass 9 Test12= 2.41D-14 1.00D-09 XBig12= 2.99D-16 1.59D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 779 with 108 vectors. Isotropic polarizability for W= 0.000000 212.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5535.500S 2026-02-27T16:20:46.000 -24.76970 -24.76557 -19.29040 -10.41718 -10.41218 -10.39207 -10.39037 -10.38507 -10.36266 -10.35818 -10.35451 -10.31949 -10.31839 -10.31784 -10.31546 -10.31520 -8.27696 -6.23085 -6.23081 -6.22356 -1.34435 -1.32088 -1.23776 -1.22965 -1.22694 -1.19720 -1.16703 -1.10947 -0.97060 -0.89004 -0.85993 -0.85796 -0.84725 -0.83276 -0.83135 -0.76821 -0.72557 -0.69934 -0.68983 -0.67755 -0.64453 -0.63756 -0.63728 -0.63191 -0.61989 -0.61693 -0.60802 -0.59718 -0.58443 -0.57124 -0.56845 -0.55647 -0.53677 -0.53514 -0.53460 -0.52599 -0.52335 -0.51964 -0.51325 -0.50009 -0.49812 -0.49383 -0.49162 -0.47804 -0.47443 -0.46211 -0.46131 -0.46094 -0.45917 -0.45759 -0.45042 -0.44487 -0.43786 -0.43167 -0.42380 -0.42297 -0.37351 -0.34982 -0.33018 -0.32657 -0.01046 0.03944 0.04319 0.05542 0.12855 0.13650 0.14601 0.15179 0.15611 0.15746 0.16364 0.17403 0.17865 0.18188 0.19091 0.19457 0.20166 0.20474 0.20949 0.22483 0.22841 0.23848 0.24114 0.24877 0.25131 0.26815 0.27403 0.29079 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1.70051 1.72844 1.73420 1.74449 1.75460 1.76379 1.78927 1.79594 1.80660 1.81026 1.81210 1.81937 1.83051 1.83903 1.84830 1.86266 1.86764 1.88507 1.89343 1.90136 1.91532 1.92489 1.93757 1.95325 1.96655 1.96889 1.97735 1.98883 2.00065 2.01128 2.01889 2.02639 2.04839 2.05228 2.05278 2.06663 2.08234 2.10748 2.11597 2.12585 2.15130 2.17017 2.18374 2.19354 2.20127 2.22945 2.24862 2.25808 2.26899 2.29041 2.31073 2.31970 2.32427 2.34099 2.34906 2.36059 2.38888 2.41202 2.42237 2.43388 2.44628 2.45299 2.47150 2.48737 2.50467 2.54761 2.58148 2.60999 2.62777 2.66988 2.68204 2.70093 2.70467 2.71478 2.75342 2.78777 2.80470 2.81666 2.82660 2.85736 2.87562 2.91664 2.92041 2.94226 2.95542 2.96837 2.97832 2.99964 3.01764 3.03466 3.07191 3.10631 3.13458 3.13550 3.13737 3.14342 3.14624 3.15159 3.16012 3.16387 3.16842 3.18457 3.18897 3.19158 3.19177 3.19395 3.20127 3.20287 3.20664 3.20687 3.21712 3.21902 3.25059 3.25241 3.25974 3.26323 3.26917 3.30724 3.36488 3.40421 3.42078 3.51535 3.51611 3.54599 3.58076 3.60078 3.65612 3.66767 3.72318 3.97762 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 C C C H H C H H C H H S F F F F F C H H O C H H C C C C H C H C H H F -0.106544 -0.333785 0.063007 0.097626 0.105589 0.070248 0.103751 0.100374 0.070787 0.138306 0.137362 1.378270 -0.443640 -0.452800 -0.453266 -0.352847 -0.455276 0.356107 0.084070 0.062073 -0.420679 0.302508 0.039178 0.069528 -0.175984 -0.018196 -0.023454 -0.092859 0.038702 -0.095173 0.039711 0.288199 0.048983 0.048690 -0.218567 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 9 12 13 14 15 16 17 18 21 22 25 26 27 28 30 32 35 C C C C C S F F F F F C O C C C C C C C F -0.106544 -0.333785 0.266222 0.274372 0.346456 1.378270 -0.443640 -0.452800 -0.453266 -0.352847 -0.455276 0.502250 -0.420679 0.411214 -0.175984 0.020507 0.016256 -0.043875 -0.046484 0.288199 -0.218567 0.00000 225.722 16.795 238.423 -6.142 25.345 172.364 204.314 7.953 188.310 -1.226 21.713 160.977 -327.8489 -3.7275 0.0016 0.0017 0.0019 0.8605 10.1315 12.2915 21.1321 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -327.8467 11.8243 21.0944 30.7695 36.2169 40.6427 52.5939 81.4354 85.8006 98.7006 130.6092 156.3871 176.3955 227.3429 269.1930 272.5426 275.3667 284.6403 322.7388 343.7431 350.9879 370.4076 424.6946 432.7032 444.9170 462.7856 480.7744 482.4859 487.7109 493.0416 514.2411 538.2491 550.4992 587.2492 649.3360 662.7162 671.7677 701.8039 723.6674 746.6110 770.0606 782.4908 816.0896 836.6692 851.0983 860.4134 876.2370 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3.3839 1.9293 1.6663 1.4433 2.0593 3.9474 1.5227 1.4734 1.6920 2.7126 1.2126 1.0872 1.1215 1.4444 3.0397 3.2231 7.5273 6.8660 1.0597 1.0672 1.1053 1.1016 1.0569 1.0578 1.0585 1.0916 1.0904 1.0974 1.0966 1.1205 1.1218 1.1234 0.3698 0.0007 0.0028 0.0026 0.0068 0.0063 0.0067 0.0236 0.0338 0.0421 0.0508 0.0680 0.0808 0.1489 0.8017 0.7973 0.8063 0.1357 0.1686 0.2766 1.3773 0.2791 0.4789 0.3316 0.5490 1.3805 2.2886 0.4368 0.9306 1.9685 0.4914 0.8832 0.4961 0.7635 1.7219 6.0057 6.5488 0.9131 1.0792 0.3578 1.9731 1.5377 1.1287 5.5614 0.5343 0.8378 1.6972 0.5979 0.9130 0.7816 1.1877 0.8156 1.3522 0.9213 1.2603 0.8600 1.4159 1.1249 1.0204 1.2314 0.9133 1.2197 1.1083 0.9416 2.8250 2.1194 1.2380 3.3260 1.9014 1.6670 1.4820 2.2077 4.2920 1.7655 1.7255 2.0643 3.4409 1.5428 1.3923 1.4636 1.9824 4.3885 4.6715 12.5611 11.7678 5.7042 5.8283 6.2085 6.3730 6.2063 6.2176 6.2835 6.6167 6.6509 6.7680 6.7680 7.0490 7.0655 7.2089 334.4997 2.3066 1.3125 3.2370 2.3262 0.7710 0.6320 13.2903 1.2409 30.7636 3.5808 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