Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 46 46 91 92 441 (5D, 7F) def2SVP 132 132 C1[X(C14H23BO7P)] C1[X(C14H23BO7P)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 321.9303609999999 0 2 AuxInfo=1/0/N:6,10,14,40,36,38,34,35,33,1,4,3,5,2;25,29,18,19,20,21,22,24,23/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.4;4.3,5.3,6.1,7.1/rA:46nBP4OOOCHHHCHHHCHHHCC3C3O1O1OOCHHHCHHHC3C3C3C3HC3HC3HHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s18;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s1;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;s18;s18;s1;/rC:-.4435,-1.6489,-.3538;-1.8736,-.4406,-.2852;-1.4713,.9788,-.8837;-3.2189,-.7593,-1.1095;-2.5004,-.2073,1.1771;-3.9701,-1.9357,-.8498;-3.3433,-2.8364,-.9465;-4.4093,-1.9017,.1586;-4.7723,-1.9746,-1.5962;-2.1855,2.1758,-.5901;-1.717,2.6607,.2777;-2.1031,2.8257,-1.4701;-3.2471,1.9724,-.3901;-1.7286,-.2304,2.3788;-2.4356,-.0809,3.2034;-1.2311,-1.2049,2.4989;-.9789,.5736,2.3698;4.0916,.654,-.3024;3.7806,2.0528,-.6427;5.264,-.1114,-.7887;2.9636,2.711,-.0254;5.9028,-.856,-.0842;5.4983,.0388,-2.0945;4.4275,2.5265,-1.7046;4.0894,3.8338,-2.1237;4.7805,4.0817,-2.9371;3.0543,3.8641,-2.4935;4.194,4.5558,-1.3012;6.5725,-.7134,-2.6244;6.6249,-.4637,-3.6902;7.5192,-.4546,-2.1277;6.3981,-1.7919,-2.4966;-.7876,-2.9937,.5381;-1.507,-4.0441,-.0331;-.3591,-3.0812,1.8626;-1.798,-5.181,.7206;-1.8445,-3.9753,-1.0775;-.6494,-4.2189,2.6161;.2079,-2.2535,2.3132;-1.3689,-5.2686,2.0452;-2.3645,-6.0091,.2705;-.3114,-4.2877,3.6602;-1.5981,-6.1652,2.6392;4.1415,.6174,.7658;3.2319,.0854,-.5897;.5597,-1.4733,-.9496; /usr/local/CompChem/Gaussian/g16/g16 Output=8fos_2COOMe_add1.log chk=8fos_2COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/Def2SVP opt freq SCF=(XQC) gfprint gfinput 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=43,7=101,11=2,24=110,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5/2,8 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=43,7=101,11=2,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5/2,8 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 coments 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 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/CompChem/Gaussian/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 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 18 18 18 18 19 19 20 20 23 24 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 45 2 33 46 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 19 20 44 45 21 24 22 23 29 25 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 46 1.8734 1.65 1.18 1.5922 1.6097 1.608 1.4244 1.4197 1.4283 1.1016 1.1005 1.0964 1.099 1.0971 1.0992 1.0965 1.1008 1.0993 1.4728 1.4822 1.07 1.07 1.2173 1.3307 1.2078 1.3352 1.4144 1.4139 1.0957 1.0996 1.0994 1.0959 1.1 1.1 1.3954 1.3948 1.3947 1.0997 1.3951 1.0998 1.3952 1.0997 1.3948 1.0996 1.0996 3.1144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 33 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 19 19 19 20 20 44 18 18 21 18 18 22 20 19 24 24 24 26 26 27 23 23 23 30 30 31 1 1 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 20 20 20 23 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 46 33 46 46 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 20 44 45 44 45 45 21 24 24 22 23 23 29 25 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 45 110.2864 124.8568 124.8568 111.6136 119.4431 115.1154 101.2559 108.1189 99.7084 123.0211 120.8334 123.5093 111.1269 110.6847 106.9735 109.4396 109.1209 109.4425 108.6509 107.1422 111.4892 109.8791 110.4669 109.1493 106.3878 110.51 110.4786 109.2726 110.25 109.8815 125.5664 105.8428 105.8428 105.8428 105.8428 106.7032 122.5548 114.8221 122.5847 123.0454 113.6815 123.1614 116.096 116.7054 106.1619 110.4998 111.2674 109.7432 110.3 108.8459 106.2253 111.0612 110.9444 110.1481 110.123 108.3408 119.9811 120.0249 119.994 119.9942 119.993 120.0128 120.0047 120.0113 119.984 120.0086 120.0105 119.9808 120.0 119.992 120.008 119.9985 119.9972 120.0043 138.2119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A76 A77 18 18 45 45 46 46 27 27 -1 -2 182.3695 estimate D2E/DX2|estimate D2E/DX2 189.7654 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 33 33 33 46 46 46 2 2 46 46 2 33 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 20 20 44 44 45 45 19 19 44 44 45 45 19 20 44 18 21 18 22 20 20 20 19 19 19 1 1 35 35 1 1 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 20 20 23 23 23 24 24 24 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 2 2 33 33 33 33 46 46 3 3 3 4 4 4 5 5 5 10 10 10 6 6 6 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 46 46 46 24 24 23 23 29 29 29 25 25 25 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 40 3 4 5 3 4 5 34 35 34 35 45 45 10 10 10 6 6 6 14 14 14 11 12 13 7 8 9 15 16 17 21 24 21 24 21 24 22 23 22 23 22 23 1 1 1 25 25 29 29 30 31 32 26 27 28 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 43 168.6049 -73.7021 44.8829 -11.3951 106.2979 -135.1171 85.3202 -94.7103 -94.6798 85.2897 79.6534 -100.3466 -159.789 72.044 -32.199 59.8284 -177.2419 -66.4028 33.9281 -91.6223 163.05 92.1632 -149.1726 -29.8084 -55.5166 66.3047 -174.5357 -177.8006 -59.289 62.5336 -165.409 16.792 -41.9201 140.2809 71.1022 -106.6968 139.0196 -44.7163 15.5308 -168.2052 -97.4915 78.7725 -80.1498 141.0364 29.6263 175.6831 -2.1151 -177.4576 -1.1985 -179.5141 -59.7467 60.8135 174.8077 -66.2561 54.7807 -179.9964 -0.0151 0.0341 -179.9846 -179.9563 0.0311 0.0131 -179.9995 -0.0568 -179.9777 179.9619 0.041 -0.0376 179.9881 179.975 0.0007 0.0323 -179.9729 179.9532 -0.052 0.0149 -179.9798 179.9892 -0.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 464 A 441 A 748 464 2059.9760383982 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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 Berny optimization. local minimum Step number 72 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00118 0.00175 0.00382 0.00436 0.00568 0.00628 0.00649 0.00881 0.00970 0.01220 0.01434 0.01501 0.01773 0.01954 0.02154 0.02155 0.02156 0.02156 0.02158 0.02170 0.02273 0.02405 0.02592 0.02672 0.02833 0.03412 0.03780 0.04401 0.05369 0.05458 0.07206 0.09241 0.09477 0.10023 0.10111 0.10234 0.10274 0.10453 0.10587 0.10660 0.10681 0.10799 0.10870 0.11391 0.12423 0.14518 0.15331 0.15571 0.15838 0.15960 0.15966 0.15985 0.16000 0.16001 0.16004 0.16019 0.16022 0.16035 0.16080 0.16108 0.16158 0.16339 0.16465 0.16487 0.16625 0.17023 0.17962 0.18194 0.19271 0.20628 0.21037 0.21973 0.22007 0.22523 0.23168 0.23394 0.24316 0.24435 0.25139 0.25451 0.25662 0.26494 0.27508 0.28206 0.29001 0.32568 0.33392 0.33492 0.33637 0.33680 0.33687 0.33709 0.33724 0.33728 0.33761 0.33831 0.33838 0.33997 0.34042 0.34068 0.34096 0.34142 0.34147 0.34176 0.34314 0.34548 0.35228 0.35726 0.37274 0.38308 0.40232 0.41074 0.41982 0.42272 0.43023 0.43401 0.43862 0.45141 0.46203 0.46450 0.46543 0.46684 0.49128 0.50220 0.52530 0.56282 0.58660 0.62986 0.96953 1.00685 1.70892 -1.91924154e-08 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 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 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 3.48751 2.92340 2.27869 3.05095 3.03979 3.06770 2.69055 2.67991 2.69609 2.07878 2.08145 2.07237 2.07713 2.07373 2.07817 2.07341 2.07929 2.07797 2.85508 2.85593 2.07243 2.08169 2.28109 2.50393 2.26988 2.52217 2.67956 2.68565 2.06914 2.07836 2.07701 2.07005 2.07770 2.07746 2.67722 2.67667 2.62838 2.06891 2.62979 2.06584 2.63981 2.06548 2.63897 2.06573 2.06429 5.31359 2.09619 2.00678 2.17790 1.98874 2.00683 2.05980 1.80877 1.82821 1.73729 2.17492 2.14032 2.14327 1.93479 1.93213 1.86833 1.91188 1.91275 1.90324 1.92442 1.85835 1.93924 1.91602 1.91855 1.90628 1.85797 1.92350 1.94587 1.90993 1.91529 1.91052 1.98159 1.88331 1.85383 1.90837 1.93191 1.90253 2.15650 1.96436 2.16217 2.17415 1.94960 2.15942 2.03164 2.04497 1.85093 1.91754 1.93191 1.92370 1.92484 1.91421 1.85332 1.92999 1.93496 1.92371 1.92604 1.89594 2.16495 2.08673 2.03132 2.12726 2.08771 2.06809 2.12585 2.07538 2.08187 2.10001 2.08989 2.09327 2.10110 2.08928 2.09280 2.08072 2.10045 2.10200 1.46038 1.88908 2.71950 3.02389 -1.17470 0.86851 -0.04810 2.03649 -2.20347 0.14806 -2.97262 -3.07037 0.09214 2.06707 -1.00120 -2.03414 2.05552 0.24215 3.08662 -1.01464 0.86756 0.45527 -1.77856 2.63812 1.24302 -2.96261 -0.88864 -1.10549 1.01996 3.09233 2.94471 -1.26892 0.85640 -2.80860 0.35175 -0.69052 2.46984 1.34751 -1.77532 1.52793 -1.60778 -0.57608 2.57140 -2.67223 0.47525 -1.93439 2.43415 -0.65201 3.02496 -0.09779 3.08623 -0.04954 3.12877 -1.06758 1.03641 3.08059 -1.12388 0.99278 -3.10845 0.05035 0.01284 -3.11155 3.10808 -0.01989 -0.01418 3.14104 -0.00338 -3.13910 3.12120 -0.01452 0.00607 -3.13650 3.13399 -0.00858 -0.00539 3.14113 3.13032 -0.00635 0.00407 3.14073 -3.13654 0.00012 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 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00006 -0.00011 -0.00034 -0.00036 -0.00035 0.00005 0.00004 0.00005 0.00012 0.00014 0.00016 0.00053 0.00046 0.00046 -0.00035 -0.00035 -0.00036 -0.00020 -0.00021 -0.00021 -0.00009 -0.00012 -0.00016 -0.00018 -0.00011 -0.00014 -0.00016 -0.00014 -0.00011 -0.00010 -0.00013 -0.00012 0.00006 -0.00003 -0.00005 0.00009 0.00007 0.00003 0.00005 0.00000 0.00000 0.00000 -0.00029 -0.00027 -0.00031 -0.00005 -0.00006 0.00000 -0.00002 0.00005 0.00003 0.00000 -0.00002 -0.00000 -0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.48753 2.92341 2.27869 3.05097 3.03974 3.06772 2.69052 2.67990 2.69610 2.07878 2.08145 2.07237 2.07712 2.07374 2.07817 2.07341 2.07929 2.07797 2.85507 2.85592 2.07243 2.08168 2.28108 2.50394 2.26988 2.52219 2.67955 2.68562 2.06914 2.07837 2.07701 2.07005 2.07770 2.07747 2.67723 2.67664 2.62837 2.06891 2.62980 2.06584 2.63982 2.06548 2.63896 2.06573 2.06429 5.31334 2.09620 2.00670 2.17798 1.98873 2.00686 2.05979 1.80875 1.82822 1.73729 2.17492 2.14035 2.14326 1.93479 1.93214 1.86834 1.91188 1.91276 1.90323 1.92443 1.85836 1.93927 1.91595 1.91858 1.90627 1.85796 1.92349 1.94587 1.90993 1.91530 1.91051 1.98159 1.88330 1.85385 1.90832 1.93192 1.90257 2.15650 1.96436 2.16216 2.17415 1.94961 2.15941 2.03164 2.04498 1.85095 1.91755 1.93193 1.92370 1.92484 1.91417 1.85333 1.93000 1.93497 1.92370 1.92603 1.89593 2.16492 2.08676 2.03133 2.12726 2.08771 2.06809 2.12585 2.07538 2.08187 2.10001 2.08990 2.09327 2.10110 2.08928 2.09281 2.08072 2.10044 2.10201 1.46037 1.88906 2.71933 3.02379 -1.17481 0.86842 -0.04825 2.03633 -2.20362 0.14805 -2.97269 -3.07033 0.09213 2.06701 -1.00131 -2.03448 2.05516 0.24180 3.08667 -1.01460 0.86761 0.45539 -1.77842 2.63828 1.24355 -2.96215 -0.88818 -1.10584 1.01961 3.09198 2.94451 -1.26913 0.85618 -2.80870 0.35164 -0.69068 2.46966 1.34739 -1.77546 1.52777 -1.60792 -0.57619 2.57130 -2.67237 0.47513 -1.93433 2.43411 -0.65205 3.02505 -0.09773 3.08626 -0.04949 3.12878 -1.06758 1.03642 3.08030 -1.12416 0.99247 -3.10849 0.05028 0.01285 -3.11157 3.10812 -0.01987 -0.01417 3.14102 -0.00339 -3.13910 3.12121 -0.01450 0.00607 -3.13650 3.13401 -0.00856 -0.00539 3.14113 3.13032 -0.00635 0.00407 3.14073 -3.13654 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001433 0.000301 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.596226e-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 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 18 18 18 18 19 19 20 20 23 24 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 45 2 33 46 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 19 20 44 45 21 24 22 23 29 25 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 46 1.8455 1.547 1.2058 1.6145 1.6086 1.6234 1.4238 1.4181 1.4267 1.1 1.1015 1.0967 1.0992 1.0974 1.0997 1.0972 1.1003 1.0996 1.5108 1.5113 1.0967 1.1016 1.2071 1.325 1.2012 1.3347 1.418 1.4212 1.0949 1.0998 1.0991 1.0954 1.0995 1.0993 1.4167 1.4164 1.3909 1.0948 1.3916 1.0932 1.3969 1.093 1.3965 1.0931 1.0924 2.8118 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 33 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 19 19 19 20 20 44 18 18 21 18 18 22 20 19 24 24 24 26 26 27 23 23 23 30 30 31 1 1 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 20 20 20 23 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 46 33 46 46 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 20 44 45 44 45 45 21 24 24 22 23 23 29 25 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 45 120.1029 114.9799 124.7846 113.9463 114.9831 118.0177 103.6348 104.7486 99.5395 124.6139 122.6314 122.8003 110.8555 110.7031 107.0476 109.5425 109.5927 109.0477 110.2614 106.4754 111.1104 109.7799 109.9249 109.222 106.4536 110.2083 111.4899 109.4311 109.7378 109.4647 113.5365 107.906 106.2168 109.3415 110.6903 109.0067 123.5581 112.5495 123.883 124.5697 111.7039 123.7255 116.4043 117.1682 106.0504 109.8668 110.6906 110.2198 110.2851 109.6759 106.1873 110.5804 110.8652 110.2204 110.3537 108.6292 124.0426 119.561 116.3863 121.8832 119.617 118.4927 121.8025 118.9104 119.2826 120.3216 119.7419 119.9356 120.3844 119.7072 119.9084 119.2167 120.3467 120.436 83.6739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A76 18 45 46 27 -1 108.2365 -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 33 33 33 46 46 46 2 2 46 46 2 33 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 20 20 44 44 45 45 19 19 44 44 45 45 19 20 44 18 21 18 22 20 20 20 19 19 19 1 1 35 35 1 1 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 20 20 23 23 23 24 24 24 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 2 2 2 2 2 2 33 33 33 33 46 46 3 3 3 4 4 4 5 5 5 10 10 10 6 6 6 14 14 14 19 19 19 19 19 19 20 20 20 20 20 20 46 46 46 24 24 23 23 29 29 29 25 25 25 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 40 40 40 40 40 40 40 3 4 5 3 4 5 34 35 34 35 45 45 10 10 10 6 6 6 14 14 14 11 12 13 7 8 9 15 16 17 21 24 21 24 21 24 22 23 22 23 22 23 1 1 1 25 25 29 29 30 31 32 26 27 28 36 37 36 37 38 39 38 39 40 41 40 41 40 42 40 42 38 43 38 43 36 43 36 173.256 -67.3055 49.7622 -2.756 116.6825 -126.2498 8.4833 -170.3187 -175.919 5.279 118.4345 -57.3643 -116.5474 117.7727 13.8743 176.8504 -58.1348 49.7075 26.0849 -101.9038 151.1531 71.2199 -169.7448 -50.9153 -63.34 58.4394 177.1776 168.7193 -72.7036 49.0679 -160.9212 20.154 -39.5638 141.5115 77.2064 -101.7184 87.5439 -92.1188 -33.0069 147.3304 -153.1077 27.2296 -110.8322 139.4663 -37.3572 173.3175 -5.6032 176.8278 -2.8383 179.2656 -61.1678 59.382 176.5048 -64.3937 56.8822 -178.1008 2.8846 0.7359 -178.2787 178.0796 -1.1397 -0.8122 179.9684 -0.1938 -179.8573 178.8315 -0.832 0.3478 -179.7082 179.5643 -0.4917 -0.3089 179.9735 179.354 -0.3637 0.2333 179.9507 -179.7106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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-D2 -0.0278832711 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.9303609999999 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8.007096 4.591603 4.200719 4.490121 5.681855 6.465085 7.326118 6.889239 5.670946 4.376369 3.224449 4.431074 3.720137 4.869777 4.529204 2.019690 1.094943 0.000000 3.353861 3.454991 2.534325 4.664650 4.514669 5.516599 6.044797 5.166316 6.342840 2.923284 2.676581 3.032364 3.997163 4.892558 5.744419 5.412675 4.226862 4.020104 2.676821 4.638354 2.750229 5.372260 4.759420 2.071649 1.099821 1.800259 0.000000 4.799841 4.868624 3.851057 6.219627 5.532014 6.931893 7.305526 6.481496 7.850546 3.581257 2.916178 3.523255 4.592352 5.575163 6.256885 6.194330 4.664326 4.074480 2.636731 4.585166 2.596320 4.949378 5.117050 2.081248 1.099105 1.800386 1.797681 0.000000 5.465295 7.142756 7.470357 8.323283 8.003291 9.667224 10.060697 9.860891 10.301802 8.123739 7.520477 8.608251 8.970794 7.631841 8.615559 7.306403 6.976584 3.676563 4.457176 2.339915 5.656807 2.646659 1.417964 4.020565 5.204912 5.100934 5.715357 5.974378 0.000000 5.435697 7.197540 7.625775 8.211218 8.185634 9.595164 10.056327 9.847418 10.127936 8.443307 7.961011 8.924777 9.285554 7.948365 8.979120 7.556730 7.409071 4.372977 5.090538 3.227800 6.267339 3.711125 2.019062 4.588476 5.655783 5.478033 6.014906 6.544515 1.095424 0.000000 5.902142 7.457603 7.552747 8.670951 8.386939 9.969910 10.418877 10.046758 10.628909 8.125208 7.505084 8.483059 9.049006 8.077425 9.051609 7.886618 7.332290 4.029722 4.518862 2.655580 5.718909 2.678776 2.077381 3.829863 4.861310 4.579532 5.515980 5.576842 1.099471 1.800373 0.000000 6.266166 7.949136 8.348805 9.167496 8.668933 10.509924 10.829895 10.744760 11.164693 8.931508 8.256213 9.464764 9.732235 8.148449 9.077924 7.750275 7.485546 4.061280 5.071692 2.647281 6.242943 2.625504 2.080769 4.816513 6.081827 6.036077 6.644657 6.755411 1.099346 1.801728 1.785950 0.000000 1.546999 2.943299 4.315947 3.647836 3.580277 4.978024 5.166843 5.615790 5.504386 5.344786 5.265664 6.233798 5.676553 3.647506 4.667481 3.045693 3.832484 3.985027 4.243399 4.783371 4.538054 5.975351 4.322172 4.696392 5.368005 5.981921 4.824427 6.136350 5.501314 5.360181 6.189351 6.130752 0.000000 2.618041 3.299179 4.881729 3.579222 3.484974 4.710679 4.692572 5.554421 5.122015 5.847042 5.888805 6.806134 5.923935 3.584732 4.410045 2.798924 4.140004 5.082460 5.363311 6.008931 5.437740 7.173612 5.627560 5.970642 6.567941 7.254217 5.930285 7.246436 6.803907 6.638312 7.550742 7.342942 1.416722 0.000000 2.561554 4.243016 5.451483 5.011325 4.883720 6.370622 6.583168 6.976936 6.858554 6.438833 6.206158 7.285190 6.878622 4.709109 5.714843 3.999895 4.707790 3.756058 4.425193 4.164308 5.024924 5.322275 3.478151 4.777863 5.713134 6.193002 5.398611 6.550183 4.502740 4.280645 5.343656 5.019134 1.416431 2.407698 0.000000 3.894729 4.681595 6.266449 4.862346 4.692164 5.898166 5.781768 6.816467 6.193664 7.187066 7.169541 8.169750 7.213313 4.569403 5.250137 3.598484 5.154209 5.800793 6.360814 6.594163 6.515586 7.711001 6.155399 7.018708 7.764398 8.424392 7.209246 8.453227 7.224278 6.997183 8.100938 7.605397 2.454226 1.390878 2.782293 0.000000 2.843578 2.853928 4.464741 2.832166 2.840248 3.782236 3.667687 4.697410 4.185731 5.387798 5.586173 6.344090 5.307465 3.235745 3.939207 2.646448 3.996294 5.652035 5.691509 6.722023 5.552422 7.879358 6.437984 6.322113 6.721672 7.462816 5.960400 7.318486 7.664702 7.532752 8.332040 8.259968 2.176878 1.094821 3.409423 2.141502 0.000000 3.856985 5.389085 6.720334 5.996578 5.807525 7.293979 7.400350 8.019375 7.693523 7.676594 7.432403 8.573380 8.016376 5.495779 6.385477 4.594702 5.620001 4.680571 5.591420 4.969365 6.174408 6.024731 4.277520 6.035676 7.055540 7.529437 6.778479 7.864014 5.113523 4.816293 6.094426 5.393168 2.453660 2.780826 1.391625 2.409561 3.875234 0.000000 2.735980 4.562046 5.508686 5.483048 5.376632 6.875043 7.185047 7.346676 7.407185 6.468419 6.149531 7.219194 7.060865 5.194903 6.242377 4.633994 4.973033 3.266482 3.957524 3.360087 4.774076 4.505463 2.486972 4.091391 5.110420 5.466527 4.952795 6.002832 3.455413 3.239563 4.267360 4.066587 2.167604 3.403489 1.093195 3.875417 4.322532 2.149396 0.000000 4.390323 5.578017 7.077136 5.945004 5.736737 7.101911 7.066163 7.959866 7.415230 8.011601 7.863312 8.973316 8.171471 5.443824 6.188980 4.432214 5.820145 5.635147 6.466122 6.151409 6.843953 7.206885 5.591478 7.055024 7.984989 8.553927 7.584111 8.734120 6.494388 6.211568 7.467881 6.742706 2.844423 2.418214 2.419237 1.396927 3.399409 1.396484 3.404206 0.000000 4.770128 5.257691 6.869911 5.217850 5.050217 6.054668 5.805082 7.052233 6.251547 7.736011 7.789261 8.734219 7.620573 4.960841 5.459816 3.999949 5.704579 6.752466 7.273827 7.617567 7.311340 8.716721 7.230441 7.992251 8.680516 9.379646 8.070410 9.321238 8.305907 8.077224 9.189190 8.657422 3.438176 2.153501 3.875260 1.093006 2.455467 3.402479 4.968402 2.161005 0.000000 4.715209 6.354809 7.598335 7.018821 6.814004 8.342628 8.476770 9.036499 8.737966 8.534756 8.216550 9.399998 8.940035 6.422905 7.307113 5.528797 6.440684 4.956717 6.036344 4.939971 6.758774 5.876000 4.151294 6.396243 7.520322 7.902096 7.372433 8.347016 4.734233 4.379014 5.788025 4.849259 3.437698 3.873951 2.153909 3.402510 4.968346 1.093139 2.468067 2.160426 4.308741 0.000000 5.482570 6.635797 8.152551 6.935898 6.702041 8.036735 7.946600 8.937502 8.292688 9.064033 8.900489 10.040545 9.183167 6.339880 6.995015 5.283438 6.747519 6.491801 7.432700 6.919548 7.823576 7.903628 6.355925 8.044546 9.026519 9.582739 8.658445 9.768036 7.145354 6.831932 8.171881 7.265800 3.936798 3.409062 3.410556 2.164862 4.297897 2.165409 4.305564 1.092376 2.494280 2.494916 0.000000 4.476084 5.379853 5.718512 6.926879 5.352248 7.951772 7.908025 8.109846 8.883740 5.746911 4.831481 6.512550 6.255874 4.391769 5.057590 4.283007 3.512472 1.096685 2.122314 2.141164 2.609413 2.620292 3.221298 3.183881 4.412070 5.179899 4.789537 4.572267 4.432169 5.220290 4.786192 4.597234 4.662031 5.566445 4.470951 6.176058 6.091431 5.208320 4.132972 6.022450 7.040294 5.460917 6.792629 0.000000 2.934828 4.227054 4.887100 5.643351 4.525285 6.834413 6.912628 7.130074 7.653137 5.343150 4.684971 6.174259 5.887995 3.858339 4.788572 3.531413 3.248329 1.101583 2.103740 2.161920 2.799714 3.244289 2.461450 2.924930 4.142899 4.850442 4.211229 4.679708 3.869014 4.330860 4.436037 4.294811 2.959403 4.024498 2.731647 4.704694 4.668680 3.658507 2.436333 4.559160 5.671054 4.060914 5.449674 1.789722 0.000000 1.205829 2.596053 3.034847 3.736030 3.849483 5.035384 5.520964 5.206282 5.714025 4.075456 3.930211 4.689923 4.828440 4.147454 5.225317 4.153157 3.805582 3.279600 2.807228 3.912595 3.282352 5.023620 3.539111 2.692403 3.073191 3.580067 2.532265 3.984532 4.661847 4.676031 4.940336 5.566986 2.444512 3.721161 2.945409 4.896532 4.042550 4.336107 2.640469 5.153754 5.847107 4.993968 6.226457 4.244669 2.811831 0.000000 C14H23BO7P(2) 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 0 321.9303609999999 AuxInfo=1/0/N:6,10,14,40,36,38,34,35,33,1,4,3,5,2;25,29,18,19,20,21,22,24,23/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.4;4.3,5.3,6.1,7.1/rA:46nBP4OOOCHHHCHHHCHHHCC3C3O1O1OOCHHHCHHHC3C3C3C3HC3HC3HHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s18;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s1;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;s18;s18;s1;/rC:.6077,.4275,-.8212;2.2048,-.3951,-.3985;2.2312,-1.9776,-.717;3.4894,.1713,-1.1836;2.7458,-.2715,1.1271;4.8048,-.2976,-.9365;5.1137,-.0719,.0948;4.8705,-1.3831,-1.1117;5.4679,.2193,-1.6405;2.3782,-2.9979,.2651;1.4648,-3.0771,.8713;2.5433,-3.9349,-.2819;3.2433,-2.8007,.9147;1.878,-.0654,2.2406;2.484,-.2268,3.1409;1.4943,.9659,2.2377;1.0342,-.7703,2.2296;-2.331,-.5554,1.1587;-1.4963,-1.7311,.7074;-3.6781,-.4751,.4784;-.5635,-2.1679,1.3367;-4.6712,-1.0289,.8655;-3.633,.285,-.6177;-1.8878,-2.2125,-.4634;-1.082,-3.2252,-1.0508;-1.5993,-3.5306,-1.9663;-.0889,-2.8191,-1.2928;-.9759,-4.081,-.3695;-4.8293,.3727,-1.374;-4.6104,1.0388,-2.2156;-5.1273,-.6195,-1.7422;-5.6482,.782,-.7653;.3695,1.9057,-.4321;1.3714,2.7592,.0922;-.9238,2.4658,-.5734;1.098,4.0714,.4635;2.3965,2.3894,.1972;-1.1994,3.778,-.201;-1.7282,1.8437,-.9746;-.1913,4.5902,.3227;1.8984,4.7001,.8621;-2.2113,4.1739,-.3205;-.4065,5.6207,.6145;-2.4759,-.641,2.2424;-1.7336,.3455,.9466;-.215,-.2903,-1.3329; 0.2785497 0.1871458 0.1294810 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= 457 457 457 457 457 MxSgAt= 46 MxSgA2= 46. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt 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= 460 460 460 460 460 MxSgAt= 46 MxSgA2= 46. 1 0.7530 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 B P O O O C H H H C H H H C H H H C C C O O O O C H H H C H H H C C C C H C H C H H H H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.07948 -0.06842 0.00621 0.05761 0.01364 0.00030 0.00005 -0.00001 0.00004 -0.00161 0.00046 0.00022 0.00005 0.01103 0.00035 0.00032 0.00020 0.00013 0.00000 0.00002 0.00002 0.00001 0.00002 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.03350 0.04221 0.03552 0.00549 0.00026 0.00496 0.00007 0.00031 0.00007 0.00007 -0.00002 0.00000 0.00002 -0.00991 114.00965 -123.90808 -3.76408 -34.91997 -8.27122 0.33347 0.23270 -0.05914 0.18742 -1.80701 2.04897 0.98911 0.20413 12.39885 1.55948 1.45208 0.89885 0.14242 0.00187 0.02439 -0.01088 -0.00854 -0.01064 -0.01585 -0.00031 -0.00017 0.00241 0.00050 -0.00026 -0.00015 -0.00021 0.00174 -37.65805 47.45599 39.92862 6.17638 1.17164 5.57930 0.33322 0.34992 0.29786 0.30284 -0.10347 0.01389 0.10435 -44.29861 40.68148 -44.21348 -1.34312 -12.46032 -2.95138 0.11899 0.08303 -0.02110 0.06688 -0.64479 0.73113 0.35294 0.07284 4.42422 0.55646 0.51814 0.32073 0.05082 0.00067 0.00870 -0.00388 -0.00305 -0.00380 -0.00565 -0.00011 -0.00006 0.00086 0.00018 -0.00009 -0.00005 -0.00007 0.00062 -13.43733 16.93348 14.24752 2.20389 0.41807 1.99083 0.11890 0.12486 0.10628 0.10806 -0.03692 0.00496 0.03723 -15.80684 38.02952 -41.33129 -1.25556 -11.64805 -2.75898 0.11123 0.07762 -0.01973 0.06252 -0.60275 0.68346 0.32993 0.06809 4.13581 0.52019 0.48436 0.29982 0.04751 0.00062 0.00813 -0.00363 -0.00285 -0.00355 -0.00529 -0.00010 -0.00006 0.00080 0.00017 -0.00009 -0.00005 -0.00007 0.00058 -12.56137 15.82962 13.31875 2.06022 0.39082 1.86105 0.11115 0.11672 0.09936 0.10102 -0.03451 0.00463 0.03481 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0.7563 0.7576 0.7600 0.7628 0.7649 0.7633 0.7666 0.7658 0.7648 0.7641 0.7671 0.7691 0.7694 0.7696 0.7698 0.7700 0.7698 0.7695 0.7698 0.7695 0.7696 0.7696 0.7697 0.7700 0.7697 0.7699 0.7702 0.7702 0.7698 0.7698 0.7697 0.7696 0.7697 0.7697 0.7697 0.7697 0.7697 0.7695 0.7695 0.7694 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 0.7695 open 1 1 1 -1438.87316662582 -1438.87316723808 -0.000000612257 -1438.87316727344 -0.000000035364 -1438.87316727435 -0.000000000911 -1438.87316727502 -0.000000000673 -1438.87316727507 -0.000000000050 -1438.87316728 6 0.7695 1.427397364895e+03 -7.922345323263e+03 2.781292837417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572421756 LenY= 1572205996 Requested convergence on RMS density matrix=1.00D-08 within 32 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. 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0.64580 0.65259 0.66465 0.66863 0.68277 0.68674 0.69262 0.70172 0.70551 0.70928 0.71605 0.71750 0.72061 0.72395 0.73026 0.73094 0.73286 0.73839 0.73923 0.74406 0.74538 0.74691 0.75454 0.75693 0.76020 0.76233 0.77176 0.78054 0.78106 0.78749 0.78863 0.79640 0.79839 0.80119 0.81283 0.82007 0.82490 0.82987 0.83121 0.84457 0.85288 0.86007 0.87416 0.87763 0.88381 0.88855 0.89230 0.90095 0.93005 0.94655 0.95295 0.96096 0.97582 0.98743 0.99851 1.00879 1.02789 1.03315 1.03815 1.04855 1.06045 1.08046 1.09123 1.09926 1.10735 1.11712 1.13162 1.14279 1.15196 1.16475 1.17949 1.19593 1.20643 1.21954 1.23357 1.23835 1.25663 1.27001 1.27877 1.29642 1.29901 1.31994 1.32911 1.33766 1.34474 1.35517 1.36602 1.37287 1.38019 1.38805 1.39291 1.40027 1.40264 1.41920 1.43112 1.43759 1.44350 1.47134 1.49222 1.49852 1.53421 1.54538 1.56827 1.56979 1.58696 1.58867 1.59463 1.59758 1.59889 1.60597 1.61350 1.61904 1.62308 1.63713 1.63950 1.65297 1.66857 1.67593 1.69212 1.69496 1.71978 1.74911 1.76071 1.76952 1.78235 1.78818 1.80077 1.80483 1.81336 1.81647 1.82260 1.83039 1.83316 1.84310 1.84846 1.85018 1.85508 1.86120 1.86645 1.87041 1.87628 1.88017 1.88532 1.89846 1.90121 1.90451 1.91596 1.91872 1.92224 1.93180 1.94190 1.94713 1.96174 1.96643 1.96794 1.97948 1.98465 1.99184 1.99790 2.00581 2.01174 2.02575 2.02906 2.03651 2.04804 2.04970 2.06930 2.09131 2.09855 2.10347 2.10613 2.11367 2.14062 2.15982 2.19324 2.21157 2.21958 2.22284 2.24323 2.24903 2.25497 2.26494 2.26993 2.27511 2.30222 2.35354 2.35777 2.39134 2.39362 2.39519 2.39897 2.40640 2.41251 2.41592 2.42147 2.43552 2.44396 2.44896 2.45336 2.45504 2.47177 2.47976 2.49545 2.55367 2.56217 2.59849 2.61217 2.64385 2.66570 2.68172 2.71273 2.71834 2.72997 2.73226 2.74034 2.74408 2.74622 2.74887 2.75524 2.76003 2.76114 2.76812 2.77831 2.78971 2.82936 2.83367 2.84136 2.85206 2.88464 2.88840 2.89559 2.89834 2.90733 2.92018 2.92184 2.93784 2.97014 2.98068 2.98725 2.99485 3.00275 3.01153 3.02805 3.03660 3.04292 3.06334 3.06893 3.07548 3.08010 3.08934 3.11440 3.12716 3.14028 3.15473 3.16702 3.23326 3.27124 3.28362 3.31070 3.33312 3.34103 3.34255 3.37261 3.39335 3.41631 3.44302 3.52778 3.53280 3.70275 3.71587 3.72729 3.76967 3.79161 2-A. 1.07283893e+00 -9.35013244e-01 1.36982537e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7269 -2.3766 0.3482 3.6339 -130.4093 -136.0210 -142.9441 -11.9033 11.8043 7.4346 6.0489 0.4371 -6.4860 -11.9033 11.8043 7.4346 102.8224 -79.3096 14.5586 7.8669 13.2296 -53.6802 -9.2615 -22.1296 -2.4320 -4.6786 -5641.9088 -3855.4924 -915.1523 -276.6033 194.8580 -43.3723 113.3797 43.9983 10.7293 -1638.7405 -1095.9723 -881.6983 27.9117 51.9827 -0.7781 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -1438.8731673 0.769461 0. 0.750254 9.076E-9 4.538E-6 2.4766453,-0.7689331,-1.7077122,-11.3727283,-6.4676913,-5.6299102 C01 [X(C14H23B1O7P1)] -0.9708472 1.0391618 -0.1469548 0.000009767 -0.000009773 -0.000001018 -0.000008756 -0.000007711 -0.000002824 0.000002748 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Gaussian 16 GINC-NODO01 CECILIA coments ES64L-G16RevC.02 132 C1[X(C14H23BO7P)] UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.9303609999999 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coments 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 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 2.7500000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8fos_2COOMe_add1.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 1 1 1 2 2 2 3 4 5 6 6 6 10 10 10 14 14 14 18 18 18 18 19 19 20 20 23 24 25 25 25 29 29 29 33 33 34 34 35 35 36 36 38 38 40 45 2 33 46 3 4 5 10 6 14 7 8 9 11 12 13 15 16 17 19 20 44 45 21 24 22 23 29 25 26 27 28 30 31 32 34 35 36 37 38 39 40 41 40 42 43 46 1.8455 1.547 1.2058 1.6145 1.6086 1.6234 1.4238 1.4181 1.4267 1.1 1.1015 1.0967 1.0992 1.0974 1.0997 1.0972 1.1003 1.0996 1.5108 1.5113 1.0967 1.1016 1.2071 1.325 1.2012 1.3347 1.418 1.4212 1.0949 1.0998 1.0991 1.0954 1.0995 1.0993 1.4167 1.4164 1.3909 1.0948 1.3916 1.0932 1.3969 1.093 1.3965 1.0931 1.0924 2.8118 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 33 1 1 1 3 3 4 2 2 2 4 4 4 7 7 8 3 3 3 11 11 12 5 5 5 15 15 16 19 19 19 20 20 44 18 18 21 18 18 22 20 19 24 24 24 26 26 27 23 23 23 30 30 31 1 1 34 33 33 36 33 33 38 34 34 40 35 35 40 36 36 38 1 1 1 1 2 2 2 2 2 2 3 4 5 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 18 18 18 18 18 18 19 19 19 20 20 20 23 24 25 25 25 25 25 25 29 29 29 29 29 29 33 33 33 34 34 34 35 35 35 36 36 36 38 38 38 40 40 40 46 33 46 46 3 4 5 4 5 5 10 6 14 7 8 9 8 9 9 11 12 13 12 13 13 15 16 17 16 17 17 20 44 45 44 45 45 21 24 24 22 23 23 29 25 26 27 28 27 28 28 30 31 32 31 32 32 34 35 35 36 37 37 38 39 39 40 41 41 40 42 42 38 43 43 45 120.1029 114.9799 124.7846 113.9463 114.9831 118.0177 103.6348 104.7486 99.5395 124.6139 122.6314 122.8003 110.8555 110.7031 107.0476 109.5425 109.5927 109.0477 110.2614 106.4754 111.1104 109.7799 109.9249 109.222 106.4536 110.2083 111.4899 109.4311 109.7378 109.4647 113.5365 107.906 106.2168 109.3415 110.6903 109.0067 123.5581 112.5495 123.883 124.5697 111.7039 123.7255 116.4043 117.1682 106.0504 109.8668 110.6906 110.2198 110.2851 109.6759 106.1873 110.5804 110.8652 110.2204 110.3537 108.6292 124.0426 119.561 116.3863 121.8832 119.617 118.4927 121.8025 118.9104 119.2826 120.3216 119.7419 119.9356 120.3844 119.7072 119.9084 119.2167 120.3467 120.436 83.6739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A76 A77 18 18 45 45 46 46 27 27 -1 -2 108.2365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 155.8158 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 33 33 33 46 46 46 2 2 46 46 2 33 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 2 20 20 44 44 45 45 19 19 44 44 45 45 19 20 44 18 21 18 22 20 20 20 19 19 19 1 1 35 35 1 1 34 34 33 33 37 37 33 33 39 39 34 34 41 41 35 35 42 42 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 20 20 23 23 23 24 24 24 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 38 38 38 38 2 2 2 2 2 2 33 33 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-0.832 0.3478 -179.7082 179.5643 -0.4917 -0.3089 179.9735 179.354 -0.3637 0.2333 179.9507 -179.7106 0.0068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00068 0.00086 0.00109 0.00173 0.00200 0.00244 0.00331 0.00385 0.00434 0.00551 0.00662 0.00722 0.01008 0.01338 0.01481 0.01778 0.01821 0.01961 0.02024 0.02282 0.02415 0.02533 0.02636 0.02748 0.02872 0.02917 0.03019 0.03229 0.04032 0.04875 0.05228 0.05269 0.07310 0.07819 0.08198 0.08216 0.08290 0.08362 0.08425 0.08454 0.08564 0.08613 0.08631 0.08795 0.09008 0.09682 0.10945 0.11035 0.11640 0.12114 0.12310 0.12717 0.12809 0.13024 0.13067 0.13352 0.13412 0.13447 0.13685 0.14223 0.15265 0.15786 0.16137 0.16759 0.18279 0.18927 0.18979 0.19036 0.19102 0.19128 0.19160 0.19266 0.19307 0.19407 0.19452 0.19615 0.19800 0.20219 0.20886 0.21647 0.22465 0.22826 0.23978 0.24800 0.24909 0.25579 0.26865 0.27809 0.28970 0.29353 0.32521 0.33222 0.33388 0.34204 0.34416 0.34525 0.34619 0.34637 0.34691 0.34754 0.34887 0.34955 0.35063 0.35232 0.35405 0.35499 0.35591 0.35741 0.35808 0.35993 0.36108 0.36189 0.36196 0.36404 0.36504 0.38581 0.39012 0.40008 0.40509 0.41172 0.41570 0.42273 0.42856 0.43673 0.47183 0.47331 0.49346 0.51251 0.52121 0.71219 0.91743 0.95163 Angle between quadratic step and forces= 76.19 degrees. 1 2 0.00050333 0.00000025 0.00000013 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 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 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 3.48751 2.92340 2.27869 3.05095 3.03979 3.06770 2.69055 2.67991 2.69609 2.07878 2.08145 2.07237 2.07713 2.07373 2.07817 2.07341 2.07929 2.07797 2.85508 2.85593 2.07243 2.08169 2.28109 2.50393 2.26988 2.52217 2.67956 2.68565 2.06914 2.07836 2.07701 2.07005 2.07770 2.07746 2.67722 2.67667 2.62838 2.06891 2.62979 2.06584 2.63981 2.06548 2.63897 2.06573 2.06429 5.31359 2.09619 2.00678 2.17790 1.98874 2.00683 2.05980 1.80877 1.82821 1.73729 2.17492 2.14032 2.14327 1.93479 1.93213 1.86833 1.91188 1.91275 1.90324 1.92442 1.85835 1.93924 1.91602 1.91855 1.90628 1.85797 1.92350 1.94587 1.90993 1.91529 1.91052 1.98159 1.88331 1.85383 1.90837 1.93191 1.90253 2.15650 1.96436 2.16217 2.17415 1.94960 2.15942 2.03164 2.04497 1.85093 1.91754 1.93191 1.92370 1.92484 1.91421 1.85332 1.92999 1.93496 1.92371 1.92604 1.89594 2.16495 2.08673 2.03132 2.12726 2.08771 2.06809 2.12585 2.07538 2.08187 2.10001 2.08989 2.09327 2.10110 2.08928 2.09280 2.08072 2.10045 2.10200 1.46038 1.88908 2.71950 3.02389 -1.17470 0.86851 -0.04810 2.03649 -2.20347 0.14806 -2.97262 -3.07037 0.09214 2.06707 -1.00120 -2.03414 2.05552 0.24215 3.08662 -1.01464 0.86756 0.45527 -1.77856 2.63812 1.24302 -2.96261 -0.88864 -1.10549 1.01996 3.09233 2.94471 -1.26892 0.85640 -2.80860 0.35175 -0.69052 2.46984 1.34751 -1.77532 1.52793 -1.60778 -0.57608 2.57140 -2.67223 0.47525 -1.93439 2.43415 -0.65201 3.02496 -0.09779 3.08623 -0.04954 3.12877 -1.06758 1.03641 3.08059 -1.12388 0.99278 -3.10845 0.05035 0.01284 -3.11155 3.10808 -0.01989 -0.01418 3.14104 -0.00338 -3.13910 3.12120 -0.01452 0.00607 -3.13650 3.13399 -0.00858 -0.00539 3.14113 3.13032 -0.00635 0.00407 3.14073 -3.13654 0.00012 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 0.00001 0.00000 0.00000 -0.00000 -0.00001 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 0.00001 -0.00002 0.00002 -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 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -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 0.00001 0.00001 -0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 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4.993968 6.226457 4.244669 2.811831 0.000000 C14H23BO7P(2) 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 0 321.9303609999999 AuxInfo=1/0/N:6,10,14,40,36,38,34,35,33,1,4,3,5,2;25,29,18,19,20,21,22,24,23/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.4;4.3,5.3,6.1,7.1/rA:46nBP4OOOCHHHCHHHCHHHCC3C3O1O1OOCHHHCHHHC3C3C3C3HC3HC3HHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s18;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s1;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;s18;s18;s1;/rC:.6077,.4275,-.8212;2.2048,-.3951,-.3985;2.2312,-1.9776,-.717;3.4894,.1713,-1.1836;2.7458,-.2715,1.1271;4.8048,-.2976,-.9365;5.1137,-.0719,.0948;4.8705,-1.3831,-1.1117;5.4679,.2193,-1.6405;2.3782,-2.9979,.2651;1.4648,-3.0771,.8713;2.5433,-3.9349,-.2819;3.2433,-2.8007,.9147;1.878,-.0654,2.2406;2.484,-.2268,3.1409;1.4943,.9659,2.2377;1.0342,-.7703,2.2296;-2.331,-.5554,1.1587;-1.4963,-1.7311,.7074;-3.6781,-.4751,.4784;-.5635,-2.1679,1.3367;-4.6712,-1.0289,.8655;-3.633,.285,-.6177;-1.8878,-2.2125,-.4634;-1.082,-3.2252,-1.0508;-1.5993,-3.5306,-1.9663;-.0889,-2.8191,-1.2928;-.9759,-4.081,-.3695;-4.8293,.3727,-1.374;-4.6104,1.0388,-2.2156;-5.1273,-.6195,-1.7422;-5.6482,.782,-.7653;.3695,1.9057,-.4321;1.3714,2.7592,.0922;-.9238,2.4658,-.5734;1.098,4.0714,.4635;2.3965,2.3894,.1972;-1.1994,3.778,-.201;-1.7282,1.8437,-.9746;-.1913,4.5902,.3227;1.8984,4.7001,.8621;-2.2113,4.1739,-.3205;-.4065,5.6207,.6145;-2.4759,-.641,2.2424;-1.7336,.3455,.9466;-.215,-.2903,-1.3329; 0.2785497 0.1871458 0.1294810 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 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= 460 460 460 460 460 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1438.87316727510 -1438.87316728 1 0.7695 1.427397358662e+03 -7.922345321975e+03 2.781292842363e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572421756 LenY= 1572205996 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7695 Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 13919 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1572864000 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=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.40D-14 1.00D-09 XBig12= 2.14D+02 5.13D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.40D-14 1.00D-09 XBig12= 2.37D+01 5.33D-01. 138 vectors produced by pass 2 Test12= 6.40D-14 1.00D-09 XBig12= 5.48D-01 1.73D-01. 138 vectors produced by pass 3 Test12= 6.40D-14 1.00D-09 XBig12= 8.44D-03 1.14D-02. 138 vectors produced by pass 4 Test12= 6.40D-14 1.00D-09 XBig12= 7.93D-05 1.53D-03. 138 vectors produced by pass 5 Test12= 6.40D-14 1.00D-09 XBig12= 6.86D-07 1.64D-04. 137 vectors produced by pass 6 Test12= 6.40D-14 1.00D-09 XBig12= 6.11D-09 6.99D-06. 70 vectors produced by pass 7 Test12= 6.40D-14 1.00D-09 XBig12= 5.78D-11 8.10D-07. 10 vectors produced by pass 8 Test12= 6.40D-14 1.00D-09 XBig12= 4.74D-13 6.38D-08. 3 vectors produced by pass 9 Test12= 6.40D-14 1.00D-09 XBig12= 5.39D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 1048 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.003 -24.911 245.077 10.095 12.365 155.225 235.122 -14.317 241.596 13.180 12.217 186.078 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 B P O O O C H H H C H H H C H H H C C C O O O O C H H H C H H H C C C C H C H C H H H H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.06350 -0.05275 0.00101 0.11517 0.02513 0.01301 -0.00010 -0.00015 0.00010 0.00338 0.00008 -0.00007 -0.00002 0.00640 0.00008 0.00012 0.00019 0.00293 0.00015 0.00024 0.01118 0.00015 -0.00033 -0.00033 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.05063 0.02839 0.02745 -0.02180 -0.00212 -0.02193 -0.00219 0.02797 0.00103 0.00101 -0.00223 0.00001 0.00003 -0.00840 91.08634 -95.53876 -0.60951 -69.81717 -15.23577 14.62511 -0.42646 -0.68457 0.45935 3.80467 0.34385 -0.29771 -0.10458 7.18954 0.33761 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1028 26.1823 32.1460 44.4308 48.5899 53.7868 59.5984 64.5655 77.3719 87.5590 94.8810 96.6091 101.1126 110.6499 124.3108 134.2299 136.3292 143.3790 148.1984 162.5552 170.3768 196.6046 198.3973 204.0282 217.5983 240.5798 252.2592 278.2026 287.6635 312.9943 347.2034 372.0662 395.9816 418.9379 427.2533 439.0791 476.6556 518.7172 563.4854 575.9455 585.2971 625.0331 633.2851 676.0292 715.6397 724.5205 775.8200 795.3083 811.9610 824.2857 824.9316 855.3987 879.0569 889.7060 917.8753 945.9140 982.7397 1004.6353 1016.4101 1017.9036 1033.7495 1064.0184 1095.2621 1110.0104 1114.5424 1124.4348 1126.2060 1149.8539 1173.1802 1178.5901 1184.1313 1187.0609 1190.6032 1190.8961 1194.9140 1203.2389 1206.1749 1207.0215 1212.1469 1217.4255 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-0.000002425 0.000003174 0.000002151 -0.000000069 -0.000010407 0.000006504 -0.000002819 321.9303609999999 AuxInfo=1/0/N:6,10,14,40,36,38,34,35,33,1,4,3,5,2;25,29,18,19,20,21,22,24,23/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.4;4.3,5.3,6.1,7.1/rA:46nBP4OOOCHHHCHHHCHHHCC3C3O1O1OOCHHHCHHHC3C3C3C3HC3HC3HHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s18;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s1;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;s18;s18;s1;/rC:.0194,-1.2167,-.8554;-1.4815,-.1532,-.7065;-1.3503,1.2734,-1.4509;-2.8249,-.783,-1.3279;-2.0169,.2058,.7834;-4.0832,-.1343,-1.2446;-4.4031,-.0331,-.197;-4.0401,.861,-1.7145;-4.8026,-.7568,-1.7902;-1.3829,2.5354,-.7924;-.4601,2.6873,-.2149;-1.4574,3.2957,-1.5801;-2.2569,2.6138,-.1296;-1.1634,.2303,1.9264;-1.7407,.6949,2.7355;-.8864,-.7945,2.216;-.2524,.8162,1.7364;3.0626,-.0239,.8292;2.3472,1.0584,.0548;4.3876,-.4244,.2228;1.4699,1.7438,.5214;5.4357,.1124,.4599;4.2544,-1.45,-.6209;2.7736,1.1546,-1.196;2.069,2.0404,-2.0555;2.6054,2.0266,-3.0099;1.0374,1.685,-2.194;2.0573,3.0577,-1.6396;5.4279,-1.8634,-1.3011;5.134,-2.7112,-1.9294;5.8215,-1.0473,-1.9238;6.2071,-2.1681,-.5879;.1101,-2.5453,-.0682;-.968,-3.115,.6531;1.3383,-3.2496,-.0251;-.8257,-4.2935,1.378;-1.9491,-2.6296,.6327;1.4829,-4.4279,.7009;2.1976,-2.847,-.5678;.4028,-4.9577,1.4101;-1.6817,-4.7034,1.9201;2.448,-4.941,.7143;.5151,-5.8831,1.9796;3.2263,.3436,1.8494;2.3746,-.8835,.8636;.9055,-.7552,-1.5305; Gaussian 16 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 132 C1[X(C14H23BO7P)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.9303609999999 AuxInfo=1/0/N:6,10,14,40,36,38,34,35,33,1,4,3,5,2;25,29,18,19,20,21,22,24,23/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.4;4.3,5.3,6.1,7.1/rA:46nBP4OOOCHHHCHHHCHHHCC3C3O1O1OOCHHHCHHHC3C3C3C3HC3HC3HHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s18;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s1;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;s18;s18;s1;/rC:.0194,-1.2167,-.8554;-1.4815,-.1532,-.7065;-1.3503,1.2734,-1.4509;-2.8249,-.783,-1.3279;-2.0169,.2058,.7834;-4.0832,-.1343,-1.2446;-4.4031,-.0331,-.197;-4.0401,.861,-1.7145;-4.8026,-.7568,-1.7902;-1.3829,2.5354,-.7924;-.4601,2.6873,-.2149;-1.4574,3.2957,-1.5801;-2.2569,2.6138,-.1296;-1.1634,.2303,1.9264;-1.7407,.6949,2.7355;-.8864,-.7945,2.216;-.2524,.8162,1.7364;3.0626,-.0239,.8292;2.3472,1.0584,.0548;4.3876,-.4244,.2228;1.4699,1.7438,.5214;5.4357,.1124,.4599;4.2544,-1.45,-.6209;2.7736,1.1546,-1.196;2.069,2.0404,-2.0555;2.6054,2.0266,-3.0099;1.0374,1.685,-2.194;2.0573,3.0577,-1.6396;5.4279,-1.8634,-1.3011;5.134,-2.7112,-1.9294;5.8215,-1.0473,-1.9238;6.2071,-2.1681,-.5879;.1101,-2.5453,-.0682;-.968,-3.115,.6531;1.3383,-3.2496,-.0251;-.8257,-4.2935,1.378;-1.9491,-2.6296,.6327;1.4829,-4.4279,.7009;2.1976,-2.847,-.5678;.4028,-4.9577,1.4101;-1.6817,-4.7034,1.9201;2.448,-4.941,.7143;.5151,-5.8831,1.9796;3.2263,.3436,1.8494;2.3746,-.8835,.8636;.9055,-.7552,-1.5305; chk=8fos_2COOMe_add1.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP guess=read geom=allcheck SCF=(XQC) gfprint gfinput 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,24=110,25=1,30=1,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coments 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 11 31 16 16 16 12 1 1 1 12 1 1 1 12 1 1 1 12 12 12 16 16 16 16 12 1 1 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 1 1 1 11.0093053 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 0 0 0 0 0 0 1 1 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 1 1 2.7500000 12.9400000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "8fos_2COOMe_add1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1185 A 1046 A 1046 1582 1185 92 91 2274.8196763805 46 46 46 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0377227047 0.000000 1.845513 0.000000 2.903654 1.614493 0.000000 2.915667 1.608587 2.533487 0.000000 2.975876 1.623356 2.564434 2.467462 0.000000 4.260786 2.656861 3.081151 1.418150 2.915183 0.000000 4.625183 2.968080 3.549521 2.081350 2.590755 1.100043 0.000000 4.640474 2.931037 2.734037 2.080574 3.280538 1.101456 1.798307 0.000000 4.933199 3.545194 4.019398 2.031174 3.912835 1.096652 1.794938 1.790048 0.000000 4.006011 2.691698 1.423780 3.657547 2.883010 3.824088 4.009141 3.273348 4.850614 0.000000 3.985152 3.058322 2.078279 4.344457 3.094844 4.706311 4.790453 4.289655 5.762046 1.099171 0.000000 4.802859 3.557853 2.029184 4.309184 3.930205 4.332710 4.655214 3.551934 5.258980 1.097372 1.796880 0.000000 4.514537 2.930891 2.089115 3.646464 2.586409 3.482920 3.408320 2.960386 4.538603 1.099721 1.800400 1.791156 0.000000 3.351268 2.679564 3.539611 3.791821 1.426710 4.325945 3.882496 4.682853 5.294479 3.571113 3.334104 4.666733 3.332260 0.000000 4.432460 3.554363 4.244168 4.457702 2.031284 4.692173 4.027128 5.011700 5.653756 3.995135 3.783423 5.046680 3.486769 1.097203 0.000000 3.229897 3.050567 4.235221 4.039416 2.081043 4.757191 4.332270 5.304179 5.602426 4.514872 4.267711 5.609408 4.358457 1.100314 1.793822 0.000000 3.305131 2.901333 3.401890 4.308696 2.096211 4.946196 4.656938 5.124142 5.967845 3.260038 2.711350 4.312645 3.275869 1.099615 1.796640 1.796163 0.000000 3.677215 4.798292 5.133693 6.315975 5.084870 7.441458 7.535832 7.596132 8.322202 5.379680 4.566115 6.103631 6.014454 4.373396 5.217432 4.255757 3.538031 0.000000 3.379818 4.087324 3.998058 5.661521 4.505874 6.667923 6.842556 6.630753 7.603818 4.100305 3.256807 4.706750 4.863258 4.063495 4.901894 4.308089 3.105482 1.510841 0.000000 4.568599 5.948443 6.213474 7.386054 6.459857 8.601920 8.809416 8.742547 9.413965 6.564252 5.777059 7.159182 7.314723 5.843301 6.717344 5.650269 5.035874 1.511292 2.527895 0.000000 3.572745 3.717155 3.473410 5.315098 3.819977 6.122406 6.177850 6.011580 7.137306 3.238966 2.270917 3.923498 3.882035 3.346473 4.038641 3.855779 2.302863 2.399164 1.207100 3.647379 0.000000 5.730041 7.019900 7.144833 8.499151 7.460240 9.673502 9.861767 9.750882 10.518612 7.343855 6.468839 7.861950 8.110592 6.761074 7.551055 6.623884 5.871938 2.405590 3.255471 1.201169 4.288701 0.000000 4.247992 5.881358 6.286387 7.145757 6.636558 8.463865 8.782934 8.679647 9.158473 6.905918 6.285591 7.487761 7.691155 6.218076 7.197743 5.908157 5.568132 2.357380 3.222744 1.334677 4.388484 2.237046 0.000000 3.650362 4.478419 4.133475 5.925810 5.269498 6.977135 7.342611 6.839762 7.836179 4.398400 3.710601 4.757455 5.345378 5.109128 6.003908 5.369955 4.227309 2.360870 1.325022 2.666680 2.235205 3.303765 3.050809 0.000000 4.031103 4.386093 3.556016 5.696594 5.302807 6.575497 7.045677 6.231294 7.423853 3.708916 3.194159 3.773248 4.769878 5.438707 6.267179 5.917449 4.611470 3.683692 2.344166 4.079402 2.662136 4.623726 4.360808 1.421185 0.000000 4.674271 5.173055 4.318018 6.341244 6.250661 7.247353 7.827790 6.870239 8.007096 4.591603 4.200719 4.490121 5.681855 6.465085 7.326118 6.889239 5.670946 4.376369 3.224449 4.431074 3.720137 4.869777 4.529204 2.019690 1.094943 0.000000 3.353861 3.454991 2.534325 4.664650 4.514669 5.516599 6.044797 5.166316 6.342840 2.923284 2.676581 3.032364 3.997163 4.892558 5.744419 5.412675 4.226862 4.020104 2.676821 4.638354 2.750229 5.372260 4.759420 2.071649 1.099821 1.800259 0.000000 4.799841 4.868624 3.851057 6.219627 5.532014 6.931893 7.305526 6.481496 7.850546 3.581257 2.916178 3.523255 4.592352 5.575163 6.256885 6.194330 4.664326 4.074480 2.636731 4.585166 2.596320 4.949378 5.117050 2.081248 1.099105 1.800386 1.797681 0.000000 5.465295 7.142756 7.470357 8.323283 8.003291 9.667224 10.060697 9.860891 10.301802 8.123739 7.520477 8.608251 8.970794 7.631841 8.615559 7.306403 6.976584 3.676563 4.457176 2.339915 5.656807 2.646659 1.417964 4.020565 5.204912 5.100934 5.715357 5.974378 0.000000 5.435697 7.197540 7.625775 8.211218 8.185634 9.595164 10.056327 9.847418 10.127936 8.443307 7.961011 8.924777 9.285554 7.948365 8.979120 7.556730 7.409071 4.372977 5.090538 3.227800 6.267339 3.711125 2.019062 4.588476 5.655783 5.478033 6.014906 6.544515 1.095424 0.000000 5.902142 7.457603 7.552747 8.670951 8.386939 9.969910 10.418877 10.046758 10.628909 8.125208 7.505084 8.483059 9.049006 8.077425 9.051609 7.886618 7.332290 4.029722 4.518862 2.655580 5.718909 2.678776 2.077381 3.829863 4.861310 4.579532 5.515980 5.576842 1.099471 1.800373 0.000000 6.266166 7.949136 8.348805 9.167496 8.668933 10.509924 10.829895 10.744760 11.164693 8.931508 8.256213 9.464764 9.732235 8.148449 9.077924 7.750275 7.485546 4.061280 5.071692 2.647281 6.242943 2.625504 2.080769 4.816513 6.081827 6.036077 6.644657 6.755411 1.099346 1.801728 1.785950 0.000000 1.546999 2.943299 4.315947 3.647836 3.580277 4.978024 5.166843 5.615790 5.504386 5.344786 5.265664 6.233798 5.676553 3.647506 4.667481 3.045693 3.832484 3.985027 4.243399 4.783371 4.538054 5.975351 4.322172 4.696392 5.368005 5.981921 4.824427 6.136350 5.501314 5.360181 6.189351 6.130752 0.000000 2.618041 3.299179 4.881729 3.579222 3.484974 4.710679 4.692572 5.554421 5.122015 5.847042 5.888805 6.806134 5.923935 3.584732 4.410045 2.798924 4.140004 5.082460 5.363311 6.008931 5.437740 7.173612 5.627560 5.970642 6.567941 7.254217 5.930285 7.246436 6.803907 6.638312 7.550742 7.342942 1.416722 0.000000 2.561554 4.243016 5.451483 5.011325 4.883720 6.370622 6.583168 6.976936 6.858554 6.438833 6.206158 7.285190 6.878622 4.709109 5.714843 3.999895 4.707790 3.756058 4.425193 4.164308 5.024924 5.322275 3.478151 4.777863 5.713134 6.193002 5.398611 6.550183 4.502740 4.280645 5.343656 5.019134 1.416431 2.407698 0.000000 3.894729 4.681595 6.266449 4.862346 4.692164 5.898166 5.781768 6.816467 6.193664 7.187066 7.169541 8.169750 7.213313 4.569403 5.250137 3.598484 5.154209 5.800793 6.360814 6.594163 6.515586 7.711001 6.155399 7.018708 7.764398 8.424392 7.209246 8.453227 7.224278 6.997183 8.100938 7.605397 2.454226 1.390878 2.782293 0.000000 2.843578 2.853928 4.464741 2.832166 2.840248 3.782236 3.667687 4.697410 4.185731 5.387798 5.586173 6.344090 5.307465 3.235745 3.939207 2.646448 3.996294 5.652035 5.691509 6.722023 5.552422 7.879358 6.437984 6.322113 6.721672 7.462816 5.960400 7.318486 7.664702 7.532752 8.332040 8.259968 2.176878 1.094821 3.409423 2.141502 0.000000 3.856985 5.389085 6.720334 5.996578 5.807525 7.293979 7.400350 8.019375 7.693523 7.676594 7.432403 8.573380 8.016376 5.495779 6.385477 4.594702 5.620001 4.680571 5.591420 4.969365 6.174408 6.024731 4.277520 6.035676 7.055540 7.529437 6.778479 7.864014 5.113523 4.816293 6.094426 5.393168 2.453660 2.780826 1.391625 2.409561 3.875234 0.000000 2.735980 4.562046 5.508686 5.483048 5.376632 6.875043 7.185047 7.346676 7.407185 6.468419 6.149531 7.219194 7.060865 5.194903 6.242377 4.633994 4.973033 3.266482 3.957524 3.360087 4.774076 4.505463 2.486972 4.091391 5.110420 5.466527 4.952795 6.002832 3.455413 3.239563 4.267360 4.066587 2.167604 3.403489 1.093195 3.875417 4.322532 2.149396 0.000000 4.390323 5.578017 7.077136 5.945004 5.736737 7.101911 7.066163 7.959866 7.415230 8.011601 7.863312 8.973316 8.171471 5.443824 6.188980 4.432214 5.820145 5.635147 6.466122 6.151409 6.843953 7.206885 5.591478 7.055024 7.984989 8.553927 7.584111 8.734120 6.494388 6.211568 7.467881 6.742706 2.844423 2.418214 2.419237 1.396927 3.399409 1.396484 3.404206 0.000000 4.770128 5.257691 6.869911 5.217850 5.050217 6.054668 5.805082 7.052233 6.251547 7.736011 7.789261 8.734219 7.620573 4.960841 5.459816 3.999949 5.704579 6.752466 7.273827 7.617567 7.311340 8.716721 7.230441 7.992251 8.680516 9.379646 8.070410 9.321238 8.305907 8.077224 9.189190 8.657422 3.438176 2.153501 3.875260 1.093006 2.455467 3.402479 4.968402 2.161005 0.000000 4.715209 6.354809 7.598335 7.018821 6.814004 8.342628 8.476770 9.036499 8.737966 8.534756 8.216550 9.399998 8.940035 6.422905 7.307113 5.528797 6.440684 4.956717 6.036344 4.939971 6.758774 5.876000 4.151294 6.396243 7.520322 7.902096 7.372433 8.347016 4.734233 4.379014 5.788025 4.849259 3.437698 3.873951 2.153909 3.402510 4.968346 1.093139 2.468067 2.160426 4.308741 0.000000 5.482570 6.635797 8.152551 6.935898 6.702041 8.036735 7.946600 8.937502 8.292688 9.064033 8.900489 10.040545 9.183167 6.339880 6.995015 5.283438 6.747519 6.491801 7.432700 6.919548 7.823576 7.903628 6.355925 8.044546 9.026519 9.582739 8.658445 9.768036 7.145354 6.831932 8.171881 7.265800 3.936798 3.409062 3.410556 2.164862 4.297897 2.165409 4.305564 1.092376 2.494280 2.494916 0.000000 4.476084 5.379853 5.718512 6.926879 5.352248 7.951772 7.908025 8.109846 8.883740 5.746911 4.831481 6.512550 6.255874 4.391769 5.057590 4.283007 3.512472 1.096685 2.122314 2.141164 2.609413 2.620292 3.221298 3.183881 4.412070 5.179899 4.789537 4.572267 4.432169 5.220290 4.786192 4.597234 4.662031 5.566445 4.470951 6.176058 6.091431 5.208320 4.132972 6.022450 7.040294 5.460917 6.792629 0.000000 2.934828 4.227054 4.887100 5.643351 4.525285 6.834413 6.912628 7.130074 7.653137 5.343150 4.684971 6.174259 5.887995 3.858339 4.788572 3.531413 3.248329 1.101583 2.103740 2.161920 2.799714 3.244289 2.461450 2.924930 4.142899 4.850442 4.211229 4.679708 3.869014 4.330860 4.436037 4.294811 2.959403 4.024498 2.731647 4.704694 4.668680 3.658507 2.436333 4.559160 5.671054 4.060914 5.449674 1.789722 0.000000 1.205829 2.596053 3.034847 3.736030 3.849483 5.035384 5.520964 5.206282 5.714025 4.075456 3.930211 4.689923 4.828440 4.147454 5.225317 4.153157 3.805582 3.279600 2.807228 3.912595 3.282352 5.023620 3.539111 2.692403 3.073191 3.580067 2.532265 3.984532 4.661847 4.676031 4.940336 5.566986 2.444512 3.721161 2.945409 4.896532 4.042550 4.336107 2.640469 5.153754 5.847107 4.993968 6.226457 4.244669 2.811831 0.000000 C14H23BO7P(2) 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 0 321.9303609999999 AuxInfo=1/0/N:6,10,14,40,36,38,34,35,33,1,4,3,5,2;25,29,18,19,20,21,22,24,23/E:(1,2,3)(5,6)(7,8)(11,12,13);(1,2)(4,5)(6,7)(8,9)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,14.4;4.3,5.3,6.1,7.1/rA:46nBP4OOOCHHHCHHHCHHHCC3C3O1O1OOCHHHCHHHC3C3C3C3HC3HC3HHHHHH/rB:s1;s2;s2;s2;s4;s6;s6;s6;s3;s10;s10;s10;s5;s14;s14;s14;;s18;s18;s19;s20;s20;s19;s24;s25;s25;s25;s23;s29;s29;s29;s1;s33;s33;s34;s34;s35;s35;s36s38;s36;s38;s40;s18;s18;s1;/rC:.6077,.4275,-.8212;2.2048,-.3951,-.3985;2.2312,-1.9776,-.717;3.4894,.1713,-1.1836;2.7458,-.2715,1.1271;4.8048,-.2976,-.9365;5.1137,-.0719,.0948;4.8705,-1.3831,-1.1117;5.4679,.2193,-1.6405;2.3782,-2.9979,.2651;1.4648,-3.0771,.8713;2.5433,-3.9349,-.2819;3.2433,-2.8007,.9147;1.878,-.0654,2.2406;2.484,-.2268,3.1409;1.4943,.9659,2.2377;1.0342,-.7703,2.2296;-2.331,-.5554,1.1587;-1.4963,-1.7311,.7074;-3.6781,-.4751,.4784;-.5635,-2.1679,1.3367;-4.6712,-1.0289,.8655;-3.633,.285,-.6177;-1.8878,-2.2125,-.4634;-1.082,-3.2252,-1.0508;-1.5993,-3.5306,-1.9663;-.0889,-2.8191,-1.2928;-.9759,-4.081,-.3695;-4.8293,.3727,-1.374;-4.6104,1.0388,-2.2156;-5.1273,-.6195,-1.7422;-5.6482,.782,-.7653;.3695,1.9057,-.4321;1.3714,2.7592,.0922;-.9238,2.4658,-.5734;1.098,4.0714,.4635;2.3965,2.3894,.1972;-1.1994,3.778,-.201;-1.7282,1.8437,-.9746;-.1913,4.5902,.3227;1.8984,4.7001,.8621;-2.2113,4.1739,-.3205;-.4065,5.6207,.6145;-2.4759,-.641,2.2424;-1.7336,.3455,.9466;-.215,-.2903,-1.3329; 0.2785497 0.1871458 0.1294810 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 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= 1175 1175 1175 1175 1175 MxSgAt= 46 MxSgA2= 46. 1 open 1 1 1 -1439.63099223228 -1439.93468464163 -0.303692409352 -1440.24913399852 -0.314449356891 -1440.24957209180 -0.000438093281 -1440.24962240229 -0.000050310491 -1440.24964663734 -0.000024235042 -1440.24964810538 -0.000001468041 -1440.24964858508 -0.000000479702 -1440.24964875974 -0.000000174661 -1440.24964884611 -0.000000086371 -1440.24964888857 -0.000000042457 -1440.24964890457 -0.000000015998 -1440.24964891424 -0.000000009675 -1440.24964891660 -0.000000002362 -1440.24964891714 -0.000000000537 -1440.24964891720 -0.000000000060 -1440.24964892 16 0.7687 1.434045246741e+03 -7.931690779920e+03 2.782613930586e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1570030130 LenY= 1568624720 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7687 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 B P O O O C H H H C H H H C H H H C C C O O O O C H H H C H H H C C C C H C H C H H H H H H 11 31 17 17 17 13 1 1 1 13 1 1 1 13 1 1 1 13 13 13 17 17 17 17 13 1 1 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 1 1 1 0.01289 -0.06233 0.00030 0.09569 0.01679 0.01040 -0.00008 -0.00019 0.00012 0.00304 0.00006 -0.00009 -0.00003 0.00578 0.00009 0.00005 0.00013 0.00213 0.00011 0.00018 0.00815 0.00010 -0.00024 -0.00015 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.02941 0.01070 0.00988 -0.01087 -0.00200 -0.01105 -0.00208 0.01003 0.00096 0.00095 -0.00215 -0.00000 0.00002 -0.00880 18.48610 -112.88263 -0.18119 -58.00417 -10.17855 11.69643 -0.37104 -0.83273 0.51747 3.42106 0.28097 -0.40086 -0.14328 6.49466 0.38316 0.23128 0.57136 2.39877 0.12394 0.20141 -4.94282 -0.05980 0.14849 0.09376 0.01468 0.03499 -0.01072 -0.02455 0.00153 0.00204 0.00483 0.00071 -33.06487 12.02477 11.10648 -12.22204 -8.95400 -12.42758 -9.31708 11.27888 4.29935 4.22966 -9.61067 -0.01425 0.08920 -39.32808 6.59630 -40.27933 -0.06465 -20.69733 -3.63196 4.17358 -0.13240 -0.29714 0.18465 1.22072 0.10026 -0.14304 -0.05112 2.31746 0.13672 0.08252 0.20388 0.85594 0.04422 0.07187 -1.76372 -0.02134 0.05298 0.03346 0.00524 0.01248 -0.00382 -0.00876 0.00055 0.00073 0.00172 0.00025 -11.79837 4.29074 3.96307 -4.36113 -3.19501 -4.43447 -3.32457 4.02458 1.53412 1.50925 -3.42933 -0.00509 0.03183 -14.03324 6.16630 -37.65359 -0.06044 -19.34811 -3.39520 3.90151 -0.12377 -0.27777 0.17261 1.14114 0.09372 -0.13371 -0.04779 2.16639 0.12781 0.07715 0.19059 0.80014 0.04134 0.06718 -1.64875 -0.01995 0.04953 0.03128 0.00490 0.01167 -0.00357 -0.00819 0.00051 0.00068 0.00161 0.00024 -11.02925 4.01103 3.70472 -4.07683 -2.98673 -4.14540 -3.10784 3.76223 1.43411 1.41086 -3.20577 -0.00475 0.02975 -13.11844 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 -0.106345 -0.086286 -0.001092 0.044774 0.075791 0.016385 0.002987 0.002198 0.002878 -0.002631 -0.002254 -0.001095 -0.000162 -0.001893 -0.001103 -0.003857 -0.003562 0.004288 0.001493 0.002187 0.001567 0.001463 0.002371 0.001774 -0.000548 -0.000180 -0.002075 -0.000621 0.001297 0.001194 0.000952 0.000968 0.041769 -0.066847 -0.066833 0.030039 0.005763 0.028402 0.003865 -0.071760 -0.000309 -0.001904 -0.010014 0.000911 0.005039 0.006009 -0.132408 -0.138421 -0.016127 -0.020967 -0.065460 -0.007415 -0.002480 0.000147 -0.001720 0.004464 0.003832 0.002628 0.001162 -0.003523 -0.002190 -0.001542 -0.003927 -0.002168 0.001306 -0.001059 0.002897 -0.000955 -0.000918 0.000113 0.001990 0.000952 0.004220 0.001714 -0.000639 -0.000664 -0.000465 -0.000467 0.039138 -0.054548 -0.049945 0.029952 -0.002579 0.029745 -0.002472 -0.052983 0.002901 0.003728 0.009840 -0.001190 -0.002961 -0.014163 0.238753 0.224707 0.017219 -0.023807 -0.010331 -0.008970 -0.000508 -0.002345 -0.001158 -0.001832 -0.001578 -0.001533 -0.001000 0.005416 0.003293 0.005399 0.007489 -0.002120 -0.002799 -0.001128 -0.004463 -0.000509 -0.001453 -0.001887 -0.001442 -0.000772 -0.002145 -0.001093 -0.000658 -0.000530 -0.000487 -0.000501 -0.080908 0.121395 0.116777 -0.059991 -0.003183 -0.058147 -0.001393 0.124743 -0.002592 -0.001824 0.000174 0.000278 -0.002078 0.008154 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 0.042640 0.067744 -0.011878 0.022446 0.009845 -0.005916 -0.000350 -0.002409 0.000201 -0.002868 -0.000985 -0.001357 -0.002311 0.001405 -0.000141 0.000406 0.000518 0.002060 0.003359 0.000729 0.020401 0.000381 0.000295 0.002090 0.002180 0.001381 0.002553 0.001274 0.000133 -0.000075 0.000310 -0.000001 -0.012025 0.013401 0.013612 -0.010678 -0.001929 -0.007366 0.004318 0.015634 -0.003116 0.000874 -0.003491 0.000638 -0.000447 0.024404 -0.150118 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO01 CECILIA 2025-07-15T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1440.2496489 S2=0.768749 S2-1=0. 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