Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF115 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6977,1.4872,1.2989;1.036,.8047,1.995;1.2475,1.347,.4082;.8787,-.2505,3.6932;.2894,1.8337,-2.7804;.2011,2.7909,-2.721;-1.7167,.8342,.796;-.2723,1.2505,1.095;-.542,1.4918,-2.4197;-2.3236,1.5691,.9343;1.5151,-.2251,2.9697;1.3967,-1.0863,2.4906;2.2281,-1.6056,-.8792;3.1007,-1.9378,-1.118;1.6378,-1.9431,-1.5625;1.9836,1.1422,-.7958;2.105,.1726,-.8746;1.3923,1.3962,-1.5457;1.1693,-2.4647,1.5512;.2261,-2.4426,1.3587;1.588,-2.2203,.7027;-2.0394,.048,-.3835;-2.0667,.8537,-1.5564;-1.0502,-.9281,-.5327;-3.2935,-.5624,-.2696; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071862/Gau-20113.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071862/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF11 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF115 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 23 12 19 14 15 17 21 17 18 20 21 23 24 25 1.0319 1.0561 1.0191 1.4967 1.426 0.9639 0.9631 0.9686 1.7124 1.5327 0.9631 1.4537 1.8648 0.9925 1.6836 0.9637 0.964 1.7825 1.8138 0.9803 0.9882 0.9629 0.9773 1.4233 1.3976 1.3994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 14 15 15 17 3 3 17 12 12 20 7 7 7 23 23 24 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 18 18 10 22 22 4 12 12 15 17 21 17 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 108.0863 107.0674 107.2077 104.4257 105.5756 101.1923 111.0172 120.9542 112.9126 107.1947 104.1542 105.1124 104.9615 114.0168 114.7632 107.9847 106.4664 108.1452 105.8898 107.1487 105.5073 103.0084 102.8108 103.9113 111.5122 107.8953 111.6407 108.7185 107.2635 109.7756 124.0247 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 5 11 13 5 13 1 1 1 5 11 13 5 13 2 3 8 9 12 17 18 21 2 3 8 9 12 17 18 21 11 16 7 23 19 16 16 19 11 16 7 23 19 16 16 19 13 19 5 1 3 2 7 1 13 19 5 1 3 2 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 178.2223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4094 180.54 174.2876 174.7936 174.7381 176.631 174.1408 181.0817 179.6765 177.7284 179.6108 180.473 181.5616 180.4254 176.7728 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 8 8 8 10 10 10 2 2 4 4 14 14 15 15 21 21 14 14 15 15 17 17 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 23 23 22 22 22 22 22 22 19 19 19 19 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 20 21 20 21 3 18 3 18 3 18 12 20 12 20 12 20 9 9 9 125.0337 -98.5429 -119.8362 16.5872 -166.0858 -55.27 -51.5276 59.2882 37.868 150.0028 -77.0368 35.098 70.4405 -177.7983 -37.7139 74.0474 -117.973 -9.7133 -78.1766 41.1481 161.8526 56.8587 176.1835 -63.112 -58.5855 48.5455 53.3365 160.4675 -135.9785 111.658 106.6127 -5.7509 -7.4736 -119.8371 104.2173 -150.155 -139.1184 -33.4907 -24.3694 81.2583 75.2631 -43.5719 -162.2172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 793.4785250571 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.67D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 46 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00191 0.00256 0.00285 0.00306 0.00420 0.00459 0.00575 0.00784 0.00987 0.01325 0.01365 0.01542 0.01792 0.01911 0.02386 0.02448 0.02851 0.02997 0.03155 0.03849 0.03957 0.04380 0.04937 0.05265 0.05403 0.05689 0.05874 0.06234 0.06428 0.07042 0.07424 0.07503 0.07975 0.08111 0.08482 0.09224 0.09351 0.09506 0.09786 0.10158 0.10666 0.10854 0.11536 0.11681 0.12622 0.14386 0.17690 0.19989 0.21090 0.33135 0.36050 0.39220 0.40043 0.41101 0.42940 0.45450 0.47307 0.49293 0.50062 0.51481 0.53139 0.54651 0.54715 0.54817 0.54910 0.55040 0.56856 0.62467 -4.39264561e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 1.92645 1.97086 1.92919 2.95906 2.79852 1.82528 1.82481 1.84018 3.31411 2.91508 1.82309 2.73170 3.43544 1.87191 3.27965 1.82657 1.82666 3.42451 3.45003 1.85264 1.86389 1.83572 1.85005 2.71411 2.68812 2.66758 1.87424 1.86289 1.87954 1.83241 1.92329 1.81934 1.98124 2.09103 1.96616 1.93455 1.71437 1.84822 1.83938 1.99761 1.99419 2.01014 2.00619 1.61942 1.90131 1.88677 1.85387 1.80335 1.76068 1.81616 1.95113 1.88493 1.96150 1.87894 1.87766 1.90779 2.05031 3.04996 3.15156 3.16845 3.06664 2.92822 3.06973 3.09118 3.02202 3.19409 3.15213 3.08967 3.16677 3.11375 3.11963 3.16731 3.14653 2.14495 -1.72360 -2.14339 0.27124 -2.90444 -0.98682 -0.92275 0.99487 0.36712 2.37787 -1.63732 0.37344 1.64072 -2.61005 -0.30745 1.72496 -2.52384 -0.51204 -1.38568 0.67818 2.78395 1.01429 3.07815 -1.09926 -0.54565 1.30561 1.42630 -3.00562 -1.58499 2.67333 2.54858 0.52372 0.46791 -1.55695 0.93778 2.77808 3.09980 -1.34308 -1.11050 0.72981 1.54032 -0.52711 -2.58138 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 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 -0.00001 -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 0.00001 -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 -0.00048 0.00051 0.00020 0.00227 -0.00140 0.00001 0.00001 -0.00000 0.00192 -0.00038 0.00003 0.00005 0.00062 -0.00016 0.00220 0.00001 0.00001 -0.00148 -0.00032 0.00019 -0.00014 0.00001 -0.00002 -0.00006 0.00015 -0.00003 -0.00015 0.00008 -0.00017 -0.00003 -0.00061 -0.00191 -0.00035 -0.00116 0.00006 0.00114 -0.00072 -0.00014 0.00013 -0.00200 0.00154 -0.00565 0.00515 0.00083 -0.00049 0.00113 0.00026 -0.00090 -0.00121 -0.00022 0.00010 -0.00014 0.00003 -0.00002 0.00010 -0.00007 -0.00018 -0.00000 -0.00020 -0.00063 0.00000 0.00037 0.00062 -0.00001 -0.00093 -0.00007 0.00048 0.00022 0.00063 -0.00026 0.00026 0.00031 -0.00045 0.00030 -0.00180 0.00011 -0.00199 -0.00082 -0.00099 -0.00104 -0.00121 0.00024 0.00092 0.00032 0.00101 -0.00020 -0.00002 0.00103 0.00121 -0.00108 -0.00247 -0.00005 -0.00010 -0.00027 -0.00202 -0.00207 -0.00224 0.00191 0.00124 0.00294 0.00228 -0.00147 -0.00270 0.00496 0.00373 0.00026 -0.00097 -0.00190 -0.00337 0.00447 0.00300 -0.00031 -0.00178 0.00358 0.00371 0.00375 0.00044 -0.00048 -0.00020 -0.00214 0.00128 -0.00002 -0.00001 -0.00001 -0.00165 0.00030 -0.00003 -0.00005 -0.00041 0.00015 -0.00208 -0.00001 -0.00001 0.00136 0.00019 -0.00019 0.00011 -0.00002 0.00003 0.00006 -0.00016 0.00002 0.00021 -0.00003 0.00021 0.00002 0.00067 0.00177 0.00041 0.00111 -0.00003 -0.00105 0.00067 0.00014 -0.00015 0.00204 -0.00184 0.00616 -0.00533 -0.00092 0.00055 -0.00113 -0.00027 0.00086 0.00129 0.00024 -0.00012 0.00014 -0.00002 0.00002 -0.00010 0.00008 0.00010 -0.00002 0.00022 0.00060 0.00005 -0.00042 -0.00068 0.00013 0.00104 0.00008 -0.00051 -0.00017 -0.00063 0.00022 -0.00030 -0.00033 0.00050 -0.00024 0.00189 0.00008 0.00221 0.00092 0.00108 0.00123 0.00139 -0.00031 -0.00099 -0.00050 -0.00118 0.00033 0.00024 -0.00087 -0.00096 0.00100 0.00241 -0.00021 -0.00017 0.00002 0.00182 0.00187 0.00205 -0.00204 -0.00135 -0.00301 -0.00231 0.00198 0.00319 -0.00496 -0.00374 -0.00015 0.00107 0.00173 0.00321 -0.00509 -0.00360 0.00020 0.00168 -0.00350 -0.00361 -0.00367 -0.00004 0.00002 0.00000 0.00012 -0.00012 -0.00000 -0.00000 -0.00001 0.00027 -0.00008 -0.00001 0.00000 0.00021 -0.00002 0.00012 0.00000 0.00000 -0.00012 -0.00013 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00007 0.00004 0.00005 -0.00001 0.00006 -0.00014 0.00006 -0.00005 0.00003 0.00009 -0.00005 -0.00000 0.00001 0.00004 -0.00030 0.00052 -0.00018 -0.00010 0.00006 -0.00001 -0.00002 -0.00003 0.00007 0.00002 -0.00002 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00008 -0.00003 0.00002 -0.00003 0.00005 -0.00005 -0.00006 0.00011 0.00011 0.00001 -0.00002 0.00005 0.00000 -0.00004 -0.00004 -0.00002 0.00006 0.00006 0.00009 0.00019 0.00022 0.00010 0.00009 0.00019 0.00018 -0.00007 -0.00006 -0.00018 -0.00017 0.00013 0.00022 0.00017 0.00025 -0.00008 -0.00007 -0.00026 -0.00027 -0.00026 -0.00019 -0.00020 -0.00019 -0.00013 -0.00010 -0.00006 -0.00003 0.00050 0.00048 0.00001 -0.00001 0.00011 0.00009 -0.00017 -0.00016 -0.00062 -0.00061 -0.00011 -0.00009 0.00008 0.00010 0.00008 1.92642 1.97088 1.92919 2.95918 2.79840 1.82528 1.82481 1.84017 3.31438 2.91500 1.82308 2.73170 3.43565 1.87189 3.27977 1.82657 1.82667 3.42439 3.44990 1.85264 1.86387 1.83571 1.85006 2.71411 2.68811 2.66757 1.87430 1.86293 1.87958 1.83240 1.92335 1.81920 1.98130 2.09098 1.96619 1.93464 1.71432 1.84822 1.83939 1.99765 1.99389 2.01066 2.00601 1.61932 1.90137 1.88677 1.85385 1.80332 1.76076 1.81618 1.95111 1.88493 1.96151 1.87894 1.87767 1.90780 2.05023 3.04993 3.15158 3.16842 3.06670 2.92817 3.06967 3.09130 3.02213 3.19410 3.15210 3.08972 3.16677 3.11371 3.11959 3.16729 3.14659 2.14501 -1.72351 -2.14320 0.27147 -2.90434 -0.98673 -0.92256 0.99506 0.36705 2.37781 -1.63750 0.37327 1.64085 -2.60984 -0.30729 1.72521 -2.52392 -0.51211 -1.38594 0.67791 2.78369 1.01410 3.07795 -1.09946 -0.54579 1.30551 1.42624 -3.00565 -1.58449 2.67382 2.54859 0.52371 0.46802 -1.55686 0.93761 2.77793 3.09918 -1.34369 -1.11060 0.72971 1.54040 -0.52702 -2.58130 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.000728 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.598348e-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 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 23 12 19 14 15 17 21 17 18 20 21 23 24 25 1.0194 1.0429 1.0209 1.5659 1.4809 0.9659 0.9656 0.9738 1.7538 1.5426 0.9647 1.4456 1.818 0.9906 1.7355 0.9666 0.9666 1.8122 1.8257 0.9804 0.9863 0.9714 0.979 1.4362 1.4225 1.4116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 14 15 15 17 3 3 17 12 12 20 7 7 7 23 23 24 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 18 18 10 22 22 4 12 12 15 17 21 17 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 107.3859 106.7355 107.6895 104.9894 110.1965 104.2405 113.5167 119.8072 112.6527 110.8415 98.2262 105.8955 105.3884 114.4545 114.2588 115.1726 114.9463 92.7859 108.9369 108.1042 106.219 103.3243 100.8798 104.0583 111.7914 107.9986 112.3856 107.6551 107.5823 109.3085 117.4739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 1 1 1 5 11 13 5 13 1 1 1 5 11 13 5 2 3 8 9 12 17 18 21 2 3 8 9 12 17 18 11 16 7 23 19 16 16 19 11 16 7 23 19 16 16 13 19 5 1 3 2 7 1 13 19 5 1 3 2 7 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.7497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.5712 181.5387 175.7058 167.7746 175.8828 177.1116 173.149 183.0078 180.6035 177.0248 181.4426 178.4048 178.7417 181.4732 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 8 8 8 10 10 10 2 2 4 4 14 14 15 15 21 21 14 14 15 15 17 17 7 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 23 23 22 22 22 22 22 22 19 19 19 19 16 16 16 16 16 16 19 19 19 19 19 19 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 20 21 20 21 3 18 3 18 3 18 12 20 12 20 12 20 9 9 122.8965 -98.755 -122.8074 15.5412 -166.4122 -56.5406 -52.8694 57.0021 21.0344 136.2421 -93.8113 21.3965 94.0064 -149.5451 -17.6158 98.8326 -144.6052 -29.3377 -79.3937 38.8566 159.5083 58.1148 176.365 -62.9832 -31.2636 74.8061 81.7209 -172.2094 -90.8132 153.1708 146.0231 30.0071 26.8091 -89.2069 53.7307 159.1724 177.6057 -76.9527 -63.6268 41.8149 88.2536 -30.2014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0241759094 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6977,1.4872,1.2989;1.0361,.8047,1.995;1.2475,1.347,.4082;.8787,-.2505,3.6932;.2894,1.8337,-2.7804;.2011,2.7909,-2.721;-1.7167,.8342,.796;-.2723,1.2505,1.095;-.542,1.4918,-2.4197;-2.3236,1.5691,.9343;1.5151,-.2251,2.9697;1.3967,-1.0863,2.4906;2.2281,-1.6056,-.8792;3.1007,-1.9378,-1.118;1.6378,-1.9431,-1.5625;1.9836,1.1422,-.7958;2.105,.1726,-.8746;1.3923,1.3962,-1.5457;1.1693,-2.4647,1.5512;.2261,-2.4426,1.3587;1.5881,-2.2203,.7027;-2.0394,.048,-.3835;-2.0667,.8537,-1.5564;-1.0502,-.9281,-.5327;-3.2935,-.5624,-.2696; 0.000000 1.031869 0.000000 1.056111 1.690195 0.000000 2.963900 2.005507 3.671406 0.000000 4.114354 4.941756 3.364815 6.826334 0.000000 4.255099 5.184824 3.601581 7.130955 0.963072 0.000000 2.551194 3.002682 3.033077 4.038127 4.220640 4.458144 0.000000 1.019051 1.649381 1.670512 3.213777 3.959064 4.142244 1.532651 0.000000 3.919854 4.738361 3.349653 6.513191 0.968602 1.526591 3.486109 3.533271 0.000000 3.044355 3.605119 3.616479 4.601890 4.549369 4.607329 0.963120 2.082171 3.798617 0.000000 2.528121 1.496655 3.017332 0.963916 6.229327 6.573136 4.036258 2.981013 6.018702 4.700818 0.000000 2.920838 1.987824 3.206167 1.553376 6.126698 6.604738 4.031525 3.192742 5.875077 4.828457 0.992478 0.000000 4.080659 3.935934 3.367006 4.956205 4.382070 5.179818 4.931571 4.278603 4.431806 5.838324 4.150630 3.509515 0.000000 4.831767 4.634054 4.068526 5.561627 4.989087 5.773847 5.878260 5.141854 5.169657 6.777388 4.707032 4.080552 0.963683 0.000000 4.564889 4.535206 3.854912 5.573439 4.191177 5.081040 4.952582 4.572650 4.157508 5.853387 4.848371 4.149703 0.964005 1.528943 0.000000 2.482078 2.966570 1.426009 4.828227 2.699489 3.098699 4.039916 2.945486 3.022906 4.661327 4.033360 4.013887 2.759898 3.292026 3.197842 0.000000 2.903923 3.126771 1.939055 4.748417 3.112542 3.726860 4.222989 3.269903 3.336801 4.983459 3.909529 3.662128 1.782489 2.346107 2.273254 0.980294 0.000000 2.929614 3.607387 1.959847 5.515545 1.712404 2.178410 3.932522 3.124897 2.124714 4.470797 4.799180 4.738616 3.186481 3.770489 3.348327 0.988185 1.566996 0.000000 3.987937 3.302104 3.980174 3.094405 6.165562 6.841835 4.447722 4.011106 5.860986 5.371495 2.673450 1.683568 2.786780 3.336591 3.191671 4.379683 3.703475 4.954523 0.000000 3.958471 3.406778 4.038307 3.268212 5.951792 6.635840 3.850838 3.735917 5.508772 4.772377 3.028849 2.119265 3.117189 3.827819 3.282639 4.536721 3.918851 4.952988 0.962863 0.000000 3.859168 3.335411 3.595523 3.650482 5.500326 6.225511 4.501080 3.957338 5.297755 5.451071 3.020721 2.125831 1.813808 2.383883 2.282642 3.702430 2.912198 4.262893 0.977294 1.527966 0.000000 3.520409 3.960790 3.621795 5.022269 3.789112 4.243467 1.453734 2.598920 2.910869 2.032524 4.894073 4.620964 4.603424 5.559006 4.344619 4.189474 4.175207 3.865811 4.511322 3.790871 4.413927 0.000000 4.024445 4.716126 3.884161 6.119854 2.830188 3.201852 2.378324 3.226009 1.864768 2.604083 5.871800 5.668937 4.995237 5.889492 4.641682 4.131208 4.281566 3.501280 5.580387 4.961915 5.282987 1.423255 0.000000 3.499108 3.707369 3.367585 4.694515 3.804484 4.492736 2.305480 2.828554 3.110433 3.163796 4.397929 3.892729 3.365528 4.311852 3.052220 3.682306 3.359136 3.520508 3.410362 2.738737 3.186967 1.397598 2.292519 0.000000 4.752955 5.073669 4.972468 5.762616 4.988271 5.428248 2.360555 3.778395 4.051391 2.633118 5.807624 5.467248 5.652264 6.595199 5.281591 5.570495 5.481772 5.236492 5.181728 4.309769 5.246256 1.399419 2.272925 2.288036 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7996,.1399,1.953;1.6653,-.3777,1.7353;.8022,1.0342,1.3912;2.8057,-2.027,1.6983;-1.7972,2.7679,.1424;-2.1633,3.0385,.9911;-1.1143,-1.2938,1.0642;.0209,-.425,1.6169;-2.1332,1.8691,.0103;-1.7643,-1.4887,1.7477;2.9071,-1.1275,1.3669;2.8576,-1.2086,.379;1.8956,1.3912,-1.7733;2.5598,1.9756,-2.1553;1.192,1.3506,-2.4309;.8055,2.2327,.6185;1.1912,1.9912,-.2498;-.1376,2.4629,.4338;2.6576,-1.2459,-1.2922;1.8167,-1.7026,-1.3997;2.4487,-.3155,-1.5063;-1.719,-1.0025,-.2253;-2.6386,.0802,-.1378;-.6956,-.6514,-1.11;-2.4212,-2.1043,-.7268; 0.7174674 0.5106915 0.4274258 -24.63993 -24.63549 -24.63346 -19.15699 -19.14931 -19.13424 -19.13392 -19.12922 -19.12640 -19.11882 -6.84487 -1.19553 -1.15063 -1.14812 -1.06538 -1.04072 -1.03041 -1.02612 -1.01166 -1.00998 -1.00225 -0.57281 -0.56409 -0.56117 -0.55054 -0.54463 -0.54184 -0.53953 -0.53526 -0.52229 -0.49825 -0.49261 -0.44341 -0.43747 -0.42791 -0.41608 -0.41119 -0.40810 -0.40268 -0.39990 -0.39004 -0.38235 -0.37934 -0.36377 -0.35541 -0.34308 -0.33648 -0.33194 -0.32781 -0.32665 -0.32030 -0.00630 0.01806 0.02291 0.03049 0.05621 0.06784 0.07906 0.08515 0.09813 0.11567 0.12537 0.12824 0.13260 0.13547 0.14582 0.15060 0.15285 0.15866 0.16479 0.17173 0.18137 0.18846 0.19303 0.19594 0.20962 0.21560 0.22432 0.22914 0.23100 0.23834 0.24583 0.24898 0.25076 0.26423 0.27057 0.27558 0.27977 0.28512 0.28711 0.29394 0.29766 0.29834 0.30357 0.31006 0.31662 0.31922 0.32631 0.33940 0.34504 0.36993 0.37623 0.39377 0.39671 0.40386 0.41952 0.43171 0.43865 0.45685 0.47952 0.48363 0.49589 0.50223 0.51411 0.51812 0.52932 0.53959 0.54975 0.56921 0.57434 0.58247 0.59421 0.60724 0.61273 0.64034 0.65064 0.66596 0.67382 0.68321 0.70134 0.77538 0.92132 0.94292 0.96064 0.96722 0.98340 0.98417 0.99504 0.99747 1.00507 1.01322 1.01817 1.02438 1.04335 1.07172 1.07318 1.07859 1.09660 1.10357 1.11536 1.12247 1.13168 1.13719 1.17284 1.20957 1.22408 1.24301 1.25275 1.26801 1.27755 1.28794 1.29835 1.31970 1.33257 1.34557 1.35720 1.36335 1.37425 1.37996 1.38793 1.39851 1.40403 1.41266 1.42259 1.44057 1.44920 1.45573 1.46732 1.49520 1.51087 1.52513 1.53619 1.55425 1.57203 1.58634 1.59492 1.60500 1.62173 1.64448 1.65687 1.66845 1.67980 1.70612 1.71406 1.73677 1.75048 1.79578 1.84849 1.87675 1.89394 1.95171 1.98126 2.00617 2.01816 2.03093 2.06016 2.06408 2.10310 2.12728 2.15774 2.23354 2.26622 2.28123 2.29037 2.30114 2.33952 2.36732 2.39111 2.44410 2.45020 2.48493 2.58021 2.60498 2.61930 2.64608 2.66564 2.67631 2.71598 2.72055 2.77345 2.78082 2.79581 2.82663 2.86618 2.92256 3.08341 3.08472 3.10016 3.11108 3.12110 3.13342 3.13881 3.14290 3.16482 3.17402 3.18627 3.21595 3.24055 3.29309 3.29650 3.30288 3.30657 3.32143 3.33656 3.34211 3.51875 3.52387 3.66090 3.68702 3.69367 3.71634 3.74385 3.78719 3.80643 3.80954 3.81945 3.84270 3.85142 3.87147 3.88216 3.89185 3.90739 3.90844 3.91972 3.93149 3.94786 3.95368 3.96297 3.97939 4.11131 4.24333 4.26999 4.38649 4.65030 4.68473 4.96586 4.99346 5.00404 5.01952 5.03742 5.05398 5.14851 5.30119 5.36345 5.39742 5.40799 5.42867 5.44997 5.56155 5.61012 5.64151 5.65807 5.67384 5.73860 5.79412 5.84561 6.30031 6.34202 6.34478 6.39013 6.42557 6.45323 6.47784 6.63177 6.63711 14.58000 49.86540 49.88763 49.89947 49.92071 49.93139 49.95305 49.96451 66.83442 66.85263 66.85387 1-A. 4.9439 3.2309 1.1128 6.0099 -80.4018 -67.7879 -56.7220 -5.4517 -18.1283 -14.3403 -12.0979 0.5160 11.5819 -5.4517 -18.1283 -14.3403 -0.6398 -6.1614 -27.3549 29.2475 38.7839 14.2917 1.8384 15.5368 14.3776 -35.2539 -1809.7788 -1073.6064 -549.7909 33.1701 -95.4695 -68.2604 -28.7999 -69.7915 -87.7872 -407.0637 -336.2295 -202.9108 -91.4042 -76.2675 27.1384 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7375,1.455,1.3526;1.0488,.7381,2.0071;1.2241,1.2822,.4465;.9735,-.5415,3.6859;.0525,1.3614,-2.8037;.0682,2.2682,-3.1353;-1.7604,.9925,1.0169;-.2607,1.3026,1.2026;-.7904,1.2838,-2.3223;-2.3365,1.7367,1.2292;1.5133,-.4703,2.888;1.2145,-1.2031,2.2922;2.8044,-1.5993,-.7832;3.6911,-1.7121,-.4153;2.8157,-2.0685,-1.6283;1.9306,1.0507,-.8343;2.2388,.1205,-.8639;1.2771,1.1478,-1.5667;.7234,-2.229,.9813;-.0255,-1.7495,.5903;1.4558,-2.0832,.3482;-2.2038,.2595,-.1474;-2.2879,1.1019,-1.3076;-1.2448,-.7552,-.4196;-3.4706,-.334,.0413; 0.000000 1.019435 0.000000 1.042933 1.662029 0.000000 3.079875 2.112136 3.725870 0.000000 4.213464 4.952326 3.455887 6.825257 0.000000 4.609880 5.454146 3.890757 7.432537 0.965647 0.000000 2.562432 2.989473 3.052348 4.117146 4.245000 4.712977 0.000000 1.020884 1.637319 1.666421 3.330244 4.018992 4.456261 1.542595 0.000000 3.983581 4.735458 3.424152 6.522374 0.973783 1.538553 3.489443 3.564537 0.000000 3.089337 3.614248 3.673855 4.709766 4.702361 5.011339 0.964736 2.120836 3.899789 0.000000 2.581877 1.565866 3.019258 0.965897 6.155069 6.772610 4.044477 3.021722 5.960807 4.737450 0.000000 2.859358 1.969019 3.095726 1.561501 5.821966 6.543842 3.911202 3.105175 5.612313 4.731018 0.990571 0.000000 4.261760 4.041229 3.508927 4.944089 4.518960 5.289284 5.549384 4.664698 4.858357 6.450384 4.052108 3.484647 0.000000 4.677570 4.342033 3.974210 5.057217 5.328216 6.030431 6.251811 5.227113 5.718003 7.136542 4.146924 3.704460 0.966580 0.000000 5.061581 4.920870 4.250297 5.828011 4.558619 5.350387 6.108022 5.370517 4.972282 7.013541 4.964607 4.322340 0.966629 1.537698 0.000000 2.523783 2.991458 1.480914 4.886984 2.739072 3.200895 4.129612 3.002369 3.110040 4.789185 4.042646 3.920075 2.790763 3.302653 3.338090 0.000000 2.991346 3.168706 2.023997 4.768657 3.175336 3.805728 4.504686 3.451939 3.557600 5.284600 3.866872 3.572432 1.812172 2.380856 2.389246 0.980373 0.000000 2.984586 3.604436 2.018353 5.525843 1.753752 2.275402 3.990674 3.171393 2.205471 4.606672 4.745334 4.519006 3.239276 3.915572 3.565889 0.986330 1.572943 0.000000 3.702680 3.156233 3.586832 3.197670 5.259969 6.131913 4.068031 3.672799 5.054217 5.015106 2.711512 1.735519 2.800119 3.320395 3.348655 3.938233 3.349854 4.266311 0.000000 3.381179 3.057767 3.282359 3.469913 4.604684 5.480040 3.272748 3.121800 4.274262 4.231167 3.046923 2.175491 3.149218 3.850441 3.618895 3.700911 3.277054 3.839762 0.971419 0.000000 3.747483 3.298093 3.374815 3.708069 4.875321 5.744089 4.500128 3.890996 4.849062 5.454273 3.009219 2.147527 1.825678 2.391115 2.399188 3.383000 2.634136 3.760037 0.979003 1.537572 0.000000 3.511506 3.930759 3.626251 5.042976 3.655259 4.257237 1.445552 2.585752 2.788716 2.023502 4.854217 4.447073 5.379791 6.221687 5.727895 4.265093 4.502248 3.862662 4.004462 3.053818 4.373427 0.000000 4.044078 4.717378 3.929869 6.186514 2.789765 3.201776 2.386186 3.232792 1.817958 2.615472 5.875730 5.526212 5.788176 6.668051 6.016732 4.245234 4.653098 3.574662 5.040064 4.105041 5.186686 1.436245 0.000000 3.457603 3.657786 3.316143 4.671343 3.441935 4.270806 2.320312 2.798953 2.825641 3.181123 4.316032 3.688176 4.152227 5.027810 4.435512 3.676421 3.619409 3.361124 2.829925 1.869559 3.105834 1.422490 2.307711 0.000000 4.756951 5.043763 4.981706 5.751277 4.835334 5.420785 2.374141 3.785574 3.922649 2.642961 5.741249 5.270016 6.454227 7.307402 6.731587 5.644194 5.798636 5.227054 4.697323 3.764859 5.236742 1.411620 2.297900 2.311724 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-.5134,1.9262;1.4033,-1.1931,1.5703;.9941,.4174,1.5355;2.1555,-3.0817,.9969;-.9525,2.9428,.2027;-1.2964,3.5001,.9124;-1.5092,-1.208,.8964;-.1775,-.7677,1.5385;-1.5772,2.1982,.1421;-2.2056,-1.388,1.5394;2.4214,-2.1607,.8781;2.2115,-1.9371,-.0638;2.9872,1.2542,-1.2285;3.9306,1.2002,-1.0254;2.9178,1.8824,-1.9599;1.3777,1.743,.9984;1.9317,1.6146,.1998;.5579,2.1996,.6945;1.7264,-1.2227,-1.5692;.7934,-.9971,-1.4196;2.1897,-.3615,-1.5228;-2.0001,-.5258,-.2796;-2.6323,.7205,.0519;-.8869,-.2357,-1.1163;-2.9356,-1.3003,-.9992; 0.7639575 0.5000789 0.4160400 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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.23D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 1.94507545e+00 1.27114351e+00 4.37810593e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.000959527 0.000826132 0.000734497 -0.000654677 0.002121892 -0.002211436 -0.001364905 0.000444330 0.002453795 -0.000829398 0.000281691 0.002631731 0.002287315 -0.000600256 -0.001691635 -0.000058441 0.003189034 -0.000625404 0.000092560 0.000827011 0.001572469 -0.000039761 -0.000457829 -0.000559862 -0.004431395 -0.002109185 0.002054006 -0.001562507 0.000688722 -0.000278177 0.001798143 -0.000737862 0.001310719 0.000280294 -0.000488680 0.000086192 -0.000285160 0.001122299 0.002388569 0.003183686 -0.000949871 -0.000504117 -0.002642276 -0.000970713 -0.002251160 0.002071425 0.000454783 -0.001537381 0.000698214 -0.001646017 0.000084134 0.000342025 0.000257171 -0.000352379 0.001395414 -0.001364161 0.001889631 -0.003925392 -0.000408988 -0.000678617 0.001520093 0.000886789 -0.002834851 0.002528600 0.004402691 0.005710201 0.001010600 0.005702253 -0.007753563 0.007729321 -0.006583517 -0.000879508 -0.010103304 -0.004887719 0.001242147 0.010103304 0.002701169 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.074774195375 -860.074787773254 -0.000013577878 -860.074787781121 -0.000000007867 -860.074787922899 -0.000000141778 -860.074787925709 -0.000000002810 -860.074787925894 -0.000000000186 -860.074787925921 -0.000000000027 -860.074787926 7 8.572850591164e+02 -3.628963892002e+03 1.117356253890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT19102.700S Tue Apr 25 08:06:59 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.763308 0.524694 0.526266 0.322122 -0.678293 0.318938 -0.836004 0.509201 0.345268 0.327068 -0.745859 0.442343 -0.617980 0.347275 0.308012 -0.814164 0.410055 0.447331 -0.644904 0.297589 0.366410 1.009539 -0.472632 -0.461540 -0.467427 -0.00000 -24.64567 -24.64383 -24.63689 -19.16985 -19.14794 -19.13355 -19.13185 -19.12656 -19.12449 -19.12150 -6.85469 -1.19676 -1.15511 -1.14991 -1.07477 -1.03695 -1.02496 -1.02219 -1.01093 -1.00691 -1.00493 -0.57867 -0.57200 -0.56791 -0.54905 -0.54355 -0.54002 -0.53959 -0.53491 -0.52095 -0.49980 -0.49494 -0.44345 -0.43860 -0.42580 -0.41928 -0.41213 -0.40898 -0.40590 -0.39606 -0.39129 -0.38502 -0.37968 -0.36856 -0.36109 -0.34228 -0.33664 -0.33123 -0.32852 -0.32544 -0.32199 -0.00435 0.01860 0.02538 0.03231 0.04999 0.06876 0.08146 0.09106 0.10051 0.11264 0.12064 0.12660 0.13724 0.13864 0.13999 0.14932 0.15671 0.16005 0.16593 0.17063 0.18000 0.18157 0.19657 0.19867 0.21129 0.21379 0.22336 0.22642 0.23005 0.24153 0.24585 0.24916 0.25836 0.26095 0.26481 0.27167 0.27380 0.27931 0.28553 0.28670 0.29284 0.29594 0.30229 0.30814 0.31490 0.32178 0.32758 0.33193 0.34177 0.35263 0.37332 0.37869 0.38005 0.40492 0.42071 0.43592 0.44211 0.45313 0.47877 0.48342 0.49328 0.50413 0.51194 0.52677 0.53234 0.54749 0.55575 0.55862 0.57288 0.58584 0.59910 0.60282 0.61357 0.62828 0.64181 0.66106 0.67250 0.67897 0.70603 0.77410 0.92478 0.94447 0.95469 0.96981 0.97587 0.98565 0.99042 1.00122 1.01310 1.01949 1.03388 1.05148 1.06681 1.07173 1.08488 1.08980 1.09298 1.10371 1.11359 1.12046 1.13336 1.16281 1.17916 1.20604 1.22634 1.24253 1.26325 1.27260 1.27646 1.28059 1.30080 1.30790 1.32939 1.33239 1.34699 1.36386 1.36939 1.37961 1.39303 1.39648 1.40076 1.40889 1.42109 1.43209 1.44994 1.45868 1.46411 1.47182 1.48831 1.50212 1.51516 1.54549 1.56225 1.57428 1.58740 1.59768 1.61060 1.62842 1.64846 1.66845 1.67171 1.70344 1.72432 1.73631 1.76175 1.79626 1.81715 1.88114 1.88457 1.95070 1.97393 2.01101 2.01966 2.02481 2.05130 2.09845 2.11075 2.14028 2.20778 2.21717 2.25143 2.26376 2.27707 2.29347 2.30100 2.37417 2.38620 2.39168 2.45027 2.47852 2.56690 2.58258 2.60612 2.61346 2.65505 2.69508 2.70554 2.73493 2.75178 2.76410 2.78373 2.83502 2.85113 2.91212 3.08655 3.09028 3.09372 3.10878 3.11200 3.12550 3.12760 3.14038 3.15369 3.17275 3.17663 3.20888 3.23857 3.28225 3.28816 3.30024 3.30933 3.31474 3.33039 3.34810 3.51589 3.53013 3.67647 3.68542 3.69433 3.72337 3.74981 3.78394 3.80111 3.80757 3.82451 3.83950 3.84463 3.86079 3.87456 3.88994 3.90088 3.90966 3.91072 3.92975 3.94028 3.94991 3.95516 3.96704 4.09535 4.21370 4.24180 4.36746 4.63917 4.67330 4.96963 4.99156 5.00019 5.01285 5.04312 5.05281 5.13523 5.30247 5.37447 5.38667 5.40553 5.43379 5.45455 5.54580 5.60462 5.64269 5.64818 5.69088 5.74288 5.75492 5.78570 6.30486 6.34570 6.35467 6.39230 6.42148 6.44559 6.48915 6.62157 6.67251 14.54756 49.85596 49.86784 49.88783 49.91417 49.93149 49.93729 49.95990 66.83112 66.84566 66.85661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.694454 0.491538 0.508458 0.325006 -0.700170 0.325204 -0.813851 0.517243 0.348806 0.333218 -0.718759 0.393843 -0.649644 0.325286 0.333554 -0.805789 0.420345 0.435838 -0.662091 0.293564 0.382233 0.992016 -0.453538 -0.463979 -0.463878 -0.00000 3.18361207e+00 9.94507693e-01 1.36095338e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0919 2.5278 3.4592 9.1562 -65.0200 -58.2281 -69.7170 3.4679 -21.2220 -11.2170 -0.6983 6.0936 -5.3953 3.4679 -21.2220 -11.2170 110.2990 -5.5880 -3.4802 13.9950 53.3097 -8.2652 -2.7306 17.7119 25.3031 -25.9793 -1511.0786 -826.1274 -576.5664 148.8832 -218.7763 -89.4155 -8.3267 -53.5405 -58.0520 -398.8237 -340.5647 -228.0341 -100.7704 -71.0738 40.6974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0747879 2.765E-9 6.818E-6 -5.1753987,0.8868797,4.288519,-15.0971873,-9.3303449,2.3715742 C01 [X(B1F3H14O7)] 3.5310755 0.5663102 0.4329251 -0.000002973 0.000004697 0.000010786 -0.000000150 0.000006066 -0.000006001 0.000004377 -0.000000470 -0.000017796 0.000007546 -0.000000708 -0.000000696 -0.000012555 -0.000000004 -0.000008897 -0.000011860 -0.000000732 0.000000621 0.000005474 -0.000005695 0.000014498 -0.000008594 -0.000002927 0.000000549 -0.000000676 -0.000002502 0.000005068 -0.000003037 -0.000006834 0.000001423 0.000005659 -0.000000097 -0.000002961 0.000007544 0.000007823 0.000006821 0.000000610 0.000014316 -0.000008710 0.000002652 0.000009273 -0.000002875 0.000004470 0.000003391 -0.000001516 -0.000005832 0.000003607 0.000002634 0.000000537 0.000006146 -0.000003025 -0.000007632 0.000001837 0.000009604 0.000009856 -0.000002195 -0.000002352 0.000005239 -0.000000159 0.000001108 0.000009470 0.000000079 -0.000006784 -0.000004627 -0.000021182 -0.000009191 -0.000007387 -0.000010016 0.000006340 -0.000002290 0.000002796 0.000003199 0.000004178 -0.000006509 0.000008154 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7375,1.455,1.3526;1.0488,.7381,2.0071;1.2241,1.2822,.4465;.9735,-.5415,3.6859;.0525,1.3614,-2.8037;.0682,2.2682,-3.1353;-1.7604,.9925,1.0169;-.2607,1.3026,1.2026;-.7904,1.2838,-2.3223;-2.3365,1.7367,1.2292;1.5133,-.4703,2.888;1.2145,-1.2031,2.2922;2.8044,-1.5993,-.7832;3.6911,-1.712,-.4153;2.8157,-2.0685,-1.6283;1.9306,1.0507,-.8343;2.2388,.1205,-.8639;1.2771,1.1478,-1.5666;.7234,-2.229,.9813;-.0255,-1.7495,.5903;1.4558,-2.0832,.3482;-2.2038,.2595,-.1474;-2.2879,1.1019,-1.3076;-1.2448,-.7552,-.4196;-3.4706,-.334,.0413; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF115 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7375,1.455,1.3526;1.0488,.7381,2.0071;1.2241,1.2822,.4465;.9735,-.5415,3.6859;.0525,1.3614,-2.8037;.0682,2.2682,-3.1353;-1.7604,.9925,1.0169;-.2607,1.3026,1.2026;-.7904,1.2838,-2.3223;-2.3365,1.7367,1.2292;1.5133,-.4703,2.888;1.2145,-1.2031,2.2922;2.8044,-1.5993,-.7832;3.6911,-1.7121,-.4153;2.8157,-2.0685,-1.6283;1.9306,1.0507,-.8343;2.2388,.1205,-.8639;1.2771,1.1478,-1.5667;.7234,-2.229,.9813;-.0255,-1.7495,.5903;1.4558,-2.0832,.3482;-2.2038,.2595,-.1474;-2.2879,1.1019,-1.3076;-1.2448,-.7552,-.4196;-3.4706,-.334,.0413; Optimization 7H2O-BF3/ CONF115 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF115/opt-b3lyp.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 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 23 12 19 14 15 17 21 17 18 20 21 23 24 25 1.0194 1.0429 1.0209 1.5659 1.4809 0.9659 0.9656 0.9738 1.7538 1.5426 0.9647 1.4456 1.818 0.9906 1.7355 0.9666 0.9666 1.8122 1.8257 0.9804 0.9863 0.9714 0.979 1.4362 1.4225 1.4116 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 14 15 15 17 3 3 17 12 12 20 7 7 7 23 23 24 9 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 23 3 8 8 9 18 18 10 22 22 4 12 12 15 17 21 17 21 21 17 18 18 20 21 21 23 24 25 24 25 25 22 107.3859 106.7355 107.6895 104.9894 110.1965 104.2405 113.5167 119.8072 112.6527 110.8415 98.2262 105.8955 105.3884 114.4545 114.2588 115.1726 114.9463 92.7859 108.9369 108.1042 106.219 103.3243 100.8798 104.0583 111.7914 107.9986 112.3856 107.6551 107.5823 109.3085 117.4739 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 1 1 1 5 11 13 5 13 1 1 1 5 11 13 5 13 2 3 8 9 12 17 18 21 2 3 8 9 12 17 18 21 11 16 7 23 19 16 16 19 11 16 7 23 19 16 16 19 13 19 5 1 3 2 7 1 13 19 5 1 3 2 7 1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 174.7497 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5712 181.5387 175.7058 167.7746 175.8828 177.1116 173.149 183.0078 180.6035 177.0248 181.4426 178.4048 178.7417 181.4732 180.283 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 8 8 8 10 10 10 2 2 4 4 14 14 15 15 21 21 14 14 15 15 17 17 7 24 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 23 23 22 22 22 22 22 22 19 19 19 19 16 16 16 16 16 16 19 19 19 19 19 19 23 23 23 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 20 21 20 21 3 18 3 18 3 18 12 20 12 20 12 20 9 9 9 122.8965 -98.755 -122.8074 15.5412 -166.4122 -56.5406 -52.8694 57.0021 21.0344 136.2421 -93.8113 21.3965 94.0064 -149.5451 -17.6158 98.8326 -144.6052 -29.3377 -79.3937 38.8566 159.5083 58.1148 176.365 -62.9832 -31.2636 74.8061 81.7209 -172.2094 -90.8132 153.1708 146.0231 30.0071 26.8091 -89.2069 53.7307 159.1724 177.6057 -76.9527 -63.6268 41.8149 88.2536 -30.2014 -147.9024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00097 0.00130 0.00163 0.00202 0.00268 0.00301 0.00323 0.00417 0.00482 0.00580 0.00645 0.00736 0.00776 0.00889 0.00998 0.01032 0.01095 0.01151 0.01229 0.01286 0.01318 0.01432 0.01463 0.01720 0.01783 0.01831 0.01850 0.01970 0.02098 0.02550 0.02836 0.02922 0.03177 0.03443 0.03595 0.04068 0.05319 0.05493 0.05787 0.06070 0.06402 0.06548 0.06892 0.07836 0.08344 0.08448 0.13211 0.14464 0.16576 0.23064 0.24677 0.27914 0.30562 0.34257 0.35404 0.37937 0.42271 0.43291 0.45257 0.46794 0.48900 0.49430 0.52076 0.52155 0.52450 0.52471 0.52691 0.52963 Angle between quadratic step and forces= 68.43 degrees. 1 2 0.00041913 0.00000025 0.00000025 0.00000007 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 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 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 1.92645 1.97086 1.92919 2.95906 2.79852 1.82528 1.82481 1.84018 3.31411 2.91508 1.82309 2.73170 3.43544 1.87191 3.27965 1.82657 1.82666 3.42451 3.45003 1.85264 1.86389 1.83572 1.85005 2.71411 2.68812 2.66758 1.87424 1.86289 1.87954 1.83241 1.92329 1.81934 1.98124 2.09103 1.96616 1.93455 1.71437 1.84822 1.83938 1.99761 1.99419 2.01014 2.00619 1.61942 1.90131 1.88677 1.85387 1.80335 1.76068 1.81616 1.95113 1.88493 1.96150 1.87894 1.87766 1.90779 2.05031 3.04996 3.15156 3.16845 3.06664 2.92822 3.06973 3.09118 3.02202 3.19409 3.15213 3.08967 3.16677 3.11375 3.11963 3.16731 3.14653 2.14495 -1.72360 -2.14339 0.27124 -2.90444 -0.98682 -0.92275 0.99487 0.36712 2.37787 -1.63732 0.37344 1.64072 -2.61005 -0.30745 1.72496 -2.52384 -0.51204 -1.38568 0.67818 2.78395 1.01429 3.07815 -1.09926 -0.54565 1.30561 1.42630 -3.00562 -1.58499 2.67333 2.54858 0.52372 0.46791 -1.55695 0.93778 2.77808 3.09980 -1.34308 -1.11050 0.72981 1.54032 -0.52711 -2.58138 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 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 -0.00001 -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 0.00001 -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 -0.00011 0.00019 0.00004 0.00050 -0.00058 -0.00000 0.00000 -0.00001 0.00024 -0.00018 0.00000 0.00007 0.00017 -0.00005 0.00045 0.00001 0.00000 -0.00029 -0.00014 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00005 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00011 -0.00041 -0.00019 0.00004 -0.00007 0.00013 0.00000 -0.00003 -0.00002 -0.00017 -0.00093 0.00125 -0.00030 0.00017 0.00012 -0.00005 0.00002 -0.00013 -0.00001 0.00001 -0.00002 -0.00000 -0.00005 0.00002 0.00001 0.00004 0.00001 0.00000 0.00007 0.00001 0.00032 -0.00005 -0.00029 0.00026 -0.00010 0.00003 -0.00004 0.00007 0.00009 -0.00006 -0.00013 0.00001 0.00025 0.00042 0.00009 0.00042 0.00009 0.00004 0.00004 0.00001 0.00002 -0.00009 -0.00003 -0.00008 -0.00001 -0.00018 0.00001 0.00004 0.00023 0.00034 0.00013 -0.00007 -0.00005 -0.00003 -0.00043 -0.00041 -0.00039 -0.00013 -0.00016 0.00000 -0.00003 0.00145 0.00144 0.00054 0.00053 0.00039 0.00038 -0.00062 -0.00079 -0.00175 -0.00191 -0.00025 -0.00042 -0.00027 -0.00028 -0.00034 -0.00011 0.00019 0.00004 0.00050 -0.00058 -0.00000 0.00000 -0.00001 0.00024 -0.00018 0.00000 0.00007 0.00017 -0.00005 0.00045 0.00001 0.00000 -0.00029 -0.00014 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00005 -0.00002 -0.00000 -0.00002 -0.00000 -0.00001 -0.00011 -0.00041 -0.00019 0.00004 -0.00007 0.00013 0.00000 -0.00003 -0.00002 -0.00017 -0.00093 0.00125 -0.00030 0.00017 0.00012 -0.00005 0.00002 -0.00013 -0.00001 0.00001 -0.00002 -0.00000 -0.00005 0.00002 0.00001 0.00004 0.00001 0.00000 0.00007 0.00001 0.00032 -0.00005 -0.00029 0.00026 -0.00010 0.00003 -0.00004 0.00007 0.00009 -0.00006 -0.00013 0.00001 0.00025 0.00042 0.00009 0.00042 0.00009 0.00004 0.00004 0.00001 0.00002 -0.00009 -0.00003 -0.00008 -0.00001 -0.00018 0.00001 0.00004 0.00023 0.00034 0.00013 -0.00007 -0.00005 -0.00003 -0.00043 -0.00041 -0.00039 -0.00013 -0.00016 0.00000 -0.00003 0.00145 0.00144 0.00054 0.00053 0.00039 0.00038 -0.00062 -0.00079 -0.00175 -0.00191 -0.00025 -0.00042 -0.00027 -0.00028 -0.00034 1.92634 1.97105 1.92924 2.95956 2.79795 1.82528 1.82481 1.84018 3.31435 2.91490 1.82309 2.73177 3.43562 1.87186 3.28011 1.82658 1.82667 3.42422 3.44989 1.85264 1.86388 1.83571 1.85006 2.71409 2.68807 2.66756 1.87424 1.86286 1.87953 1.83240 1.92319 1.81893 1.98105 2.09107 1.96609 1.93468 1.71438 1.84820 1.83936 1.99743 1.99326 2.01139 2.00589 1.61959 1.90143 1.88673 1.85389 1.80321 1.76067 1.81617 1.95111 1.88493 1.96145 1.87896 1.87768 1.90783 2.05032 3.04996 3.15163 3.16846 3.06697 2.92817 3.06945 3.09144 3.02192 3.19412 3.15209 3.08973 3.16686 3.11369 3.11950 3.16732 3.14679 2.14537 -1.72351 -2.14297 0.27133 -2.90440 -0.98678 -0.92273 0.99489 0.36703 2.37785 -1.63739 0.37343 1.64054 -2.61005 -0.30741 1.72518 -2.52349 -0.51191 -1.38575 0.67813 2.78391 1.01387 3.07774 -1.09966 -0.54579 1.30545 1.42630 -3.00565 -1.58354 2.67478 2.54912 0.52425 0.46830 -1.55657 0.93715 2.77730 3.09805 -1.34499 -1.11075 0.72939 1.54004 -0.52739 -2.58172 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.002247 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.212119e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 794.2610040956 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0245870286 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.019435 0.000000 1.042933 1.662029 0.000000 3.079875 2.112136 3.725870 0.000000 4.213464 4.952326 3.455887 6.825257 0.000000 4.609880 5.454146 3.890757 7.432537 0.965647 0.000000 2.562432 2.989473 3.052348 4.117146 4.245000 4.712977 0.000000 1.020884 1.637319 1.666421 3.330244 4.018992 4.456261 1.542595 0.000000 3.983581 4.735458 3.424152 6.522374 0.973783 1.538553 3.489443 3.564537 0.000000 3.089337 3.614248 3.673855 4.709766 4.702361 5.011339 0.964736 2.120836 3.899789 0.000000 2.581877 1.565866 3.019258 0.965897 6.155069 6.772610 4.044477 3.021722 5.960807 4.737450 0.000000 2.859358 1.969019 3.095726 1.561501 5.821966 6.543842 3.911202 3.105175 5.612313 4.731018 0.990571 0.000000 4.261760 4.041229 3.508927 4.944089 4.518960 5.289284 5.549384 4.664698 4.858357 6.450384 4.052108 3.484647 0.000000 4.677570 4.342033 3.974210 5.057217 5.328216 6.030431 6.251811 5.227113 5.718003 7.136542 4.146924 3.704460 0.966580 0.000000 5.061581 4.920870 4.250297 5.828011 4.558619 5.350387 6.108022 5.370517 4.972282 7.013541 4.964607 4.322340 0.966629 1.537698 0.000000 2.523783 2.991458 1.480914 4.886984 2.739072 3.200895 4.129612 3.002369 3.110040 4.789185 4.042646 3.920075 2.790763 3.302653 3.338090 0.000000 2.991346 3.168706 2.023997 4.768657 3.175336 3.805728 4.504686 3.451939 3.557600 5.284600 3.866872 3.572432 1.812172 2.380856 2.389246 0.980373 0.000000 2.984586 3.604436 2.018353 5.525843 1.753752 2.275402 3.990674 3.171393 2.205471 4.606672 4.745334 4.519006 3.239276 3.915572 3.565889 0.986330 1.572943 0.000000 3.702680 3.156233 3.586832 3.197670 5.259969 6.131913 4.068031 3.672799 5.054217 5.015106 2.711512 1.735519 2.800119 3.320395 3.348655 3.938233 3.349854 4.266311 0.000000 3.381179 3.057767 3.282359 3.469913 4.604684 5.480040 3.272748 3.121800 4.274262 4.231167 3.046923 2.175491 3.149218 3.850441 3.618895 3.700911 3.277054 3.839762 0.971419 0.000000 3.747483 3.298093 3.374815 3.708069 4.875321 5.744089 4.500128 3.890996 4.849062 5.454273 3.009219 2.147527 1.825678 2.391115 2.399188 3.383000 2.634136 3.760037 0.979003 1.537572 0.000000 3.511506 3.930759 3.626251 5.042976 3.655259 4.257237 1.445552 2.585752 2.788716 2.023502 4.854217 4.447073 5.379791 6.221687 5.727895 4.265093 4.502248 3.862662 4.004462 3.053818 4.373427 0.000000 4.044078 4.717378 3.929869 6.186514 2.789765 3.201776 2.386186 3.232792 1.817958 2.615472 5.875730 5.526212 5.788176 6.668051 6.016732 4.245234 4.653098 3.574662 5.040064 4.105041 5.186686 1.436245 0.000000 3.457603 3.657786 3.316143 4.671343 3.441935 4.270806 2.320312 2.798953 2.825641 3.181123 4.316032 3.688176 4.152227 5.027810 4.435512 3.676421 3.619409 3.361124 2.829925 1.869559 3.105834 1.422490 2.307711 0.000000 4.756951 5.043763 4.981706 5.751277 4.835334 5.420785 2.374141 3.785574 3.922649 2.642961 5.741249 5.270016 6.454227 7.307402 6.731587 5.644194 5.798636 5.227054 4.697323 3.764859 5.236742 1.411620 2.297900 2.311724 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-.5134,1.9262;1.4033,-1.1931,1.5703;.9941,.4174,1.5355;2.1555,-3.0817,.9969;-.9525,2.9428,.2027;-1.2964,3.5001,.9124;-1.5092,-1.208,.8964;-.1775,-.7677,1.5385;-1.5772,2.1982,.1421;-2.2056,-1.388,1.5394;2.4214,-2.1607,.8781;2.2115,-1.9371,-.0638;2.9872,1.2542,-1.2285;3.9306,1.2002,-1.0254;2.9178,1.8824,-1.9599;1.3777,1.743,.9984;1.9317,1.6146,.1998;.5579,2.1996,.6945;1.7264,-1.2227,-1.5692;.7934,-.9971,-1.4196;2.1897,-.3615,-1.5228;-2.0001,-.5258,-.2796;-2.6323,.7205,.0519;-.8869,-.2357,-1.1163;-2.9356,-1.3003,-.9992; 0.7639575 0.5000789 0.4160400 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.23D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074787925900 -860.074787926 1 8.572850517240e+02 -3.628963892990e+03 1.117356262270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.49D+01 8.49D-01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.62D+00 1.31D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 2.63D-02 1.60D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 7.57D-05 7.00D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.30D-07 3.53D-05. 55 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.40D-10 1.30D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.24D-13 4.67D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.51D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 436 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.830 -0.114 94.982 -0.588 -1.357 89.238 90.503 0.280 88.836 -0.927 -1.265 84.063 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4068.700S Tue Apr 25 08:15:36 2023 -24.64567 -24.64383 -24.63688 -19.16985 -19.14794 -19.13355 -19.13185 -19.12656 -19.12449 -19.12150 -6.85469 -1.19676 -1.15511 -1.14991 -1.07477 -1.03695 -1.02496 -1.02219 -1.01093 -1.00691 -1.00493 -0.57867 -0.57200 -0.56791 -0.54905 -0.54355 -0.54002 -0.53959 -0.53490 -0.52095 -0.49980 -0.49493 -0.44345 -0.43860 -0.42580 -0.41928 -0.41213 -0.40898 -0.40590 -0.39606 -0.39129 -0.38502 -0.37968 -0.36856 -0.36109 -0.34228 -0.33664 -0.33123 -0.32852 -0.32544 -0.32199 -0.00435 0.01860 0.02538 0.03231 0.04999 0.06876 0.08146 0.09106 0.10051 0.11264 0.12064 0.12660 0.13724 0.13864 0.13999 0.14932 0.15671 0.16005 0.16593 0.17063 0.18000 0.18157 0.19657 0.19867 0.21129 0.21379 0.22336 0.22642 0.23005 0.24153 0.24585 0.24916 0.25836 0.26095 0.26481 0.27167 0.27380 0.27931 0.28553 0.28670 0.29284 0.29594 0.30229 0.30814 0.31490 0.32178 0.32758 0.33193 0.34177 0.35263 0.37332 0.37869 0.38005 0.40492 0.42071 0.43592 0.44211 0.45313 0.47877 0.48342 0.49328 0.50413 0.51194 0.52677 0.53234 0.54749 0.55575 0.55862 0.57288 0.58584 0.59910 0.60282 0.61357 0.62828 0.64181 0.66106 0.67250 0.67897 0.70603 0.77410 0.92478 0.94447 0.95469 0.96981 0.97587 0.98565 0.99042 1.00122 1.01310 1.01949 1.03388 1.05148 1.06681 1.07173 1.08488 1.08980 1.09298 1.10371 1.11359 1.12046 1.13336 1.16281 1.17916 1.20604 1.22634 1.24253 1.26325 1.27260 1.27646 1.28059 1.30080 1.30790 1.32939 1.33239 1.34699 1.36386 1.36939 1.37961 1.39303 1.39648 1.40076 1.40889 1.42109 1.43209 1.44994 1.45868 1.46411 1.47182 1.48831 1.50212 1.51516 1.54549 1.56225 1.57428 1.58740 1.59768 1.61060 1.62842 1.64846 1.66845 1.67171 1.70344 1.72432 1.73631 1.76175 1.79626 1.81715 1.88114 1.88457 1.95070 1.97393 2.01101 2.01966 2.02481 2.05130 2.09845 2.11075 2.14028 2.20778 2.21717 2.25143 2.26376 2.27707 2.29347 2.30100 2.37417 2.38620 2.39168 2.45027 2.47852 2.56690 2.58258 2.60612 2.61346 2.65505 2.69508 2.70554 2.73493 2.75178 2.76410 2.78373 2.83502 2.85113 2.91212 3.08655 3.09028 3.09372 3.10878 3.11200 3.12550 3.12760 3.14038 3.15369 3.17275 3.17663 3.20888 3.23857 3.28225 3.28816 3.30024 3.30933 3.31474 3.33039 3.34810 3.51589 3.53013 3.67647 3.68542 3.69433 3.72337 3.74981 3.78394 3.80111 3.80757 3.82451 3.83950 3.84463 3.86079 3.87456 3.88994 3.90088 3.90966 3.91072 3.92975 3.94028 3.94991 3.95516 3.96704 4.09535 4.21370 4.24180 4.36746 4.63917 4.67330 4.96963 4.99156 5.00019 5.01285 5.04312 5.05281 5.13523 5.30247 5.37447 5.38667 5.40553 5.43379 5.45455 5.54580 5.60462 5.64269 5.64818 5.69088 5.74288 5.75492 5.78570 6.30486 6.34570 6.35467 6.39230 6.42148 6.44559 6.48915 6.62157 6.67251 14.54756 49.85596 49.86784 49.88783 49.91417 49.93149 49.93729 49.95990 66.83112 66.84566 66.85661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.694454 0.491538 0.508458 0.325006 -0.700170 0.325204 -0.813851 0.517242 0.348806 0.333217 -0.718759 0.393843 -0.649644 0.325286 0.333554 -0.805789 0.420345 0.435839 -0.662091 0.293564 0.382232 0.992016 -0.453538 -0.463979 -0.463878 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.822784 -0.026160 -0.480633 0.000091 0.009196 0.050395 0.013705 0.992016 -0.453538 -0.463979 -0.463878 -0.00000 3.18361185e+00 9.94507537e-01 1.36095339e+00 9.58299938e+01 -1.13630357e-01 9.49824367e+01 -5.87673825e-01 -1.35731655e+00 8.92384275e+01 -5.4711 -0.0010 -0.0005 0.0005 5.7231 14.8522 33.5317 39.6455 46.2522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.4379 39.1365 45.9435 51.8102 56.2628 66.2714 71.1064 88.5803 120.6710 143.8097 162.8130 176.6159 203.4143 210.3301 229.4689 237.3951 240.1885 263.3130 277.4641 278.2542 289.9431 302.0369 333.8378 366.5586 370.8461 378.1330 409.1678 476.2016 488.8280 493.1231 499.2254 514.7957 539.8450 546.1527 618.9294 695.2424 720.6049 743.9243 760.9151 795.7534 876.9768 904.9294 937.4839 989.3588 1021.0156 1029.9215 1143.1478 1345.4962 1592.9193 1616.2961 1617.5752 1637.8836 1646.9113 1712.6709 1763.1263 2294.8503 2672.6031 2822.7943 3286.5637 3364.3117 3492.7043 3533.1940 3644.9469 3707.4153 3772.9051 3819.6782 3831.7183 3832.6742 3852.5825 5.2698 8.0034 5.5894 6.0974 6.3979 6.6727 6.0207 6.8901 6.7256 6.5330 6.4938 3.8636 3.5454 1.5276 4.6580 4.3890 6.0470 1.1216 1.4324 1.4229 3.9160 1.1919 3.7041 1.5430 2.8213 2.8407 1.1678 1.0822 1.4967 2.4884 6.7774 7.4738 1.1203 1.0758 1.0435 1.0453 1.0523 10.4960 1.0343 1.0685 2.1069 1.3622 2.7257 1.4932 3.1381 1.3461 1.4919 1.0947 1.0839 1.0772 1.0722 1.0663 1.0720 1.0373 1.0380 1.1236 1.1146 1.0393 1.0664 1.0652 1.0701 1.0621 1.0583 1.0681 1.0455 1.0663 1.0694 1.0664 1.0825 0.0035 0.0072 0.0070 0.0096 0.0119 0.0173 0.0179 0.0319 0.0577 0.0796 0.1014 0.0710 0.0864 0.0398 0.1445 0.1457 0.2055 0.0458 0.0650 0.0649 0.1940 0.0641 0.2432 0.1222 0.2286 0.2393 0.1152 0.1446 0.2107 0.3565 0.9952 1.1670 0.1924 0.1891 0.2355 0.2977 0.3219 3.4224 0.3528 0.3987 0.9547 0.6572 1.4114 0.8612 1.9275 0.8413 1.1487 1.1676 1.6204 1.6580 1.6530 1.6853 1.7131 1.7928 1.9012 3.4865 4.6907 4.8793 6.7867 7.1038 7.6915 7.8117 8.2836 8.6496 8.7682 9.1662 9.2511 9.2296 9.4667 5.1815 4.7795 17.8142 12.4941 3.9630 4.0862 2.4095 0.7020 5.8903 4.1911 2.7727 49.7153 22.7282 30.0571 119.5252 65.3260 45.7178 238.2684 289.9017 139.3815 41.4508 204.0755 106.5426 144.2435 50.8492 30.6016 206.0955 160.7398 52.3624 52.0006 26.6013 19.1173 226.3510 191.8814 145.4900 245.7962 106.3004 19.6627 26.5199 292.6300 130.1463 493.7452 196.4850 586.5286 750.9318 176.4363 210.1048 538.7193 118.0826 147.9704 147.1068 69.0403 115.6918 21.9616 57.8046 3808.7091 3176.8326 1308.2807 1338.6560 1111.8346 977.2559 822.3117 515.3874 554.3494 38.8006 138.8104 135.5982 170.3370 207.0650 0.04 -0.01 -0.02 -0.00 -0.02 -0.09 0.02 -0.01 -0.01 -0.14 -0.03 -0.22 0.03 -0.06 -0.21 0.01 0.02 -0.28 -0.04 0.06 0.10 0.00 0.02 0.03 0.01 -0.05 -0.16 -0.03 0.10 0.12 -0.07 -0.04 -0.16 -0.05 0.03 -0.15 0.24 0.03 0.20 0.20 -0.13 0.32 0.43 0.07 0.21 -0.01 0.01 0.01 0.08 0.03 0.07 0.00 -0.03 -0.07 0.01 0.18 -0.09 0.02 0.18 -0.07 0.05 0.16 0.02 -0.05 -0.02 0.06 -0.07 -0.01 -0.02 -0.06 -0.05 0.04 -0.04 -0.08 0.11 -0.07 -0.05 -0.04 0.02 0.01 0.01 -0.12 -0.04 -0.03 0.33 0.10 0.09 0.03 0.08 -0.23 0.04 0.17 -0.30 0.03 -0.27 -0.15 -0.03 -0.15 -0.09 0.05 0.05 -0.10 0.06 -0.35 -0.13 0.18 0.15 0.05 0.12 0.09 0.06 0.06 -0.03 0.09 0.04 -0.09 0.15 0.14 -0.01 0.10 -0.10 -0.03 -0.02 -0.04 -0.04 0.03 -0.05 0.01 -0.08 -0.01 0.02 0.05 -0.01 0.01 0.05 -0.02 0.02 0.05 -0.02 -0.03 0.01 0.16 -0.01 0.27 -0.08 -0.03 -0.07 -0.19 0.19 0.00 0.03 0.07 -0.04 0.04 0.07 -0.01 0.00 0.06 -0.08 0.00 0.03 0.06 -0.16 -0.02 0.05 -0.10 -0.06 0.12 0.06 -0.03 -0.04 0.03 0.03 -0.03 -0.15 -0.03 0.09 0.08 -0.14 -0.05 0.00 0.03 -0.01 -0.05 -0.02 -0.00 0.17 -0.21 0.04 0.11 -0.40 0.26 0.47 -0.28 -0.04 -0.04 0.06 -0.14 -0.04 0.02 -0.14 -0.06 0.02 -0.13 -0.11 -0.05 -0.01 -0.08 0.04 0.03 -0.03 -0.09 -0.00 0.02 0.03 0.01 -0.12 -0.07 0.12 0.01 0.23 0.08 0.13 -0.00 -0.09 0.04 0.07 -0.03 0.06 0.11 -0.05 0.02 0.10 0.03 0.25 0.15 0.05 -0.04 0.06 0.21 -0.05 -0.05 0.29 0.03 0.07 -0.03 0.05 0.07 -0.05 -0.01 0.04 0.13 0.05 0.10 0.00 0.12 0.17 -0.05 0.05 0.06 -0.06 0.02 -0.19 0.16 -0.02 -0.36 0.31 0.25 -0.19 0.13 0.02 0.11 0.08 -0.01 0.08 0.07 0.00 0.10 0.10 -0.04 -0.11 -0.12 -0.05 -0.13 -0.12 -0.05 -0.10 -0.06 -0.02 -0.02 -0.06 0.05 0.04 -0.13 -0.07 -0.14 -0.17 -0.11 -0.05 0.09 -0.02 0.05 -0.06 -0.03 -0.01 0.05 0.04 0.00 -0.14 -0.11 -0.06 0.07 -0.03 -0.03 0.21 0.06 -0.17 0.36 -0.00 -0.02 -0.06 -0.01 0.04 -0.07 -0.01 -0.04 0.17 0.02 -0.04 -0.04 -0.02 -0.08 0.14 0.02 0.00 0.14 0.25 0.11 -0.13 0.24 0.09 -0.07 0.32 0.04 -0.19 0.09 -0.04 -0.19 0.07 0.00 -0.21 0.07 -0.02 -0.12 0.06 0.15 0.21 0.06 0.16 0.15 0.08 0.14 0.15 -0.07 -0.03 -0.04 -0.02 -0.01 -0.01 -0.12 -0.07 -0.12 -0.14 -0.02 0.04 0.02 -0.09 0.04 0.05 -0.06 0.06 0.06 -0.08 0.07 0.53 0.09 0.06 0.16 -0.22 -0.06 0.14 -0.11 -0.16 -0.04 0.11 -0.02 0.03 -0.04 -0.02 0.08 -0.15 -0.07 -0.03 0.04 -0.02 0.27 0.16 0.04 0.13 0.11 0.06 -0.01 -0.02 -0.03 0.02 -0.03 -0.17 -0.11 0.05 0.04 0.13 -0.11 0.10 0.14 -0.12 0.10 0.12 -0.14 0.06 -0.13 0.04 0.11 -0.12 0.06 0.14 -0.12 0.03 0.04 -0.09 0.05 -0.03 -0.20 0.00 -0.06 -0.11 0.14 -0.02 -0.01 -0.04 -0.04 0.08 0.13 0.05 0.05 0.10 0.06 0.12 0.14 0.09 -0.41 -0.05 0.05 0.08 -0.10 -0.07 0.01 0.01 -0.19 0.22 -0.04 -0.14 0.11 0.14 -0.02 0.08 -0.11 -0.03 0.26 -0.26 -0.15 -0.19 -0.12 0.02 -0.19 -0.07 0.03 -0.09 0.01 0.05 -0.06 0.02 -0.06 -0.18 0.01 0.06 0.12 0.16 0.15 0.12 0.12 0.14 0.10 0.09 0.10 -0.12 0.01 0.06 -0.12 0.04 -0.01 -0.10 0.00 0.08 0.03 -0.03 -0.05 0.01 -0.07 0.07 -0.09 0.08 -0.18 -0.01 -0.06 0.04 -0.19 0.14 0.11 -0.20 0.13 0.07 -0.11 0.10 0.09 -0.09 0.26 -0.01 0.15 -0.12 0.07 0.14 -0.12 0.07 -0.09 -0.15 0.01 -0.18 0.11 0.09 0.16 -0.13 0.08 -0.13 -0.13 -0.03 -0.20 0.30 -0.00 -0.14 0.25 -0.03 0.08 -0.03 -0.10 0.09 -0.08 -0.18 0.04 0.05 -0.03 0.17 0.01 0.03 0.15 -0.07 0.03 0.19 0.04 0.01 0.00 0.04 -0.18 0.00 0.05 -0.17 0.01 0.04 -0.19 -0.01 -0.08 0.02 0.02 -0.07 0.05 0.05 -0.07 0.09 0.01 -0.00 -0.08 -0.01 -0.09 0.35 -0.02 -0.06 0.26 -0.05 -0.13 0.23 0.02 0.07 -0.10 -0.03 0.10 -0.01 0.05 0.02 0.10 0.16 0.07 -0.03 0.02 -0.07 0.25 -0.05 0.12 -0.04 0.13 -0.21 -0.14 -0.09 0.11 -0.03 -0.16 0.17 -0.01 0.04 -0.02 -0.06 0.02 -0.08 0.01 0.11 0.05 -0.00 -0.15 -0.25 -0.09 -0.14 -0.27 -0.08 -0.12 -0.19 -0.07 -0.13 0.10 -0.02 -0.13 0.14 -0.04 -0.09 0.08 -0.05 0.09 0.02 -0.03 0.08 0.02 -0.06 0.01 0.03 -0.13 0.06 -0.06 0.09 0.01 0.02 0.11 -0.00 0.02 0.09 0.02 0.02 0.07 -0.05 0.01 0.07 -0.10 -0.26 -0.01 -0.07 -0.20 -0.04 0.06 0.09 -0.03 0.03 0.04 0.07 -0.13 -0.24 0.03 0.07 -0.04 -0.06 -0.02 0.00 0.08 0.11 -0.04 0.05 0.01 0.01 0.02 0.02 0.23 0.02 -0.14 0.04 0.05 -0.06 -0.06 -0.03 -0.05 -0.07 -0.02 -0.10 -0.13 -0.06 0.34 -0.14 -0.21 0.33 -0.16 -0.30 0.30 -0.12 -0.15 -0.01 0.08 -0.00 -0.06 0.06 0.07 -0.08 0.11 -0.06 -0.08 0.09 0.08 -0.08 -0.09 0.01 -0.06 -0.07 0.01 -0.06 -0.11 0.09 0.05 -0.02 0.03 0.07 0.38 -0.02 0.07 0.38 -0.02 0.02 -0.02 -0.03 -0.09 -0.08 -0.05 0.07 0.39 -0.01 0.05 -0.15 -0.04 -0.00 -0.00 0.05 0.08 -0.03 0.03 0.08 -0.02 -0.07 0.12 0.10 -0.23 -0.13 -0.03 -0.05 0.08 0.01 0.10 0.08 -0.01 0.11 0.15 0.11 0.10 0.18 -0.06 -0.10 0.18 -0.06 -0.14 0.18 -0.06 -0.07 -0.07 -0.02 -0.00 -0.18 -0.10 0.04 -0.12 0.10 -0.02 0.01 -0.16 0.03 0.00 -0.12 0.04 0.03 -0.09 -0.03 -0.02 -0.12 0.18 -0.00 0.01 -0.10 -0.17 -0.05 -0.04 -0.30 0.05 -0.18 -0.00 0.02 0.00 -0.01 -0.08 0.01 -0.12 -0.09 -0.01 -0.01 0.04 0.00 -0.02 0.02 -0.05 -0.00 0.07 -0.05 0.09 -0.10 -0.20 0.11 -0.29 -0.35 0.13 -0.31 -0.37 0.00 0.13 0.20 -0.02 0.13 0.20 -0.02 0.05 0.18 0.05 0.07 0.08 0.05 0.06 0.05 0.05 0.08 0.04 0.01 0.01 -0.01 0.04 0.03 -0.01 0.02 -0.02 -0.01 -0.02 0.05 0.00 -0.00 -0.03 0.03 0.00 -0.03 0.04 0.01 -0.04 0.06 0.13 -0.04 0.16 -0.14 0.01 -0.03 -0.12 -0.07 0.04 -0.00 0.00 0.00 -0.00 -0.02 0.01 -0.08 -0.04 -0.02 -0.01 0.02 0.01 0.02 -0.02 0.06 -0.04 -0.15 0.05 0.19 0.15 -0.00 0.26 0.43 -0.26 -0.23 0.39 0.24 0.07 0.02 0.05 0.14 0.02 0.10 0.08 -0.01 -0.02 -0.19 -0.17 -0.10 -0.16 -0.08 -0.02 -0.11 -0.22 -0.11 0.01 0.00 -0.00 0.03 0.01 -0.01 0.02 -0.02 0.00 -0.00 0.02 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.01 -0.01 0.01 0.01 -0.04 0.06 0.05 -0.02 0.01 -0.06 0.13 -0.16 0.00 0.00 0.00 -0.02 -0.01 -0.00 0.02 0.01 0.01 0.00 -0.01 -0.00 0.02 -0.04 0.06 0.04 -0.05 0.06 -0.01 0.11 -0.07 -0.14 -0.36 0.41 0.70 0.06 -0.18 -0.04 0.02 0.04 -0.11 0.08 -0.02 -0.06 0.03 0.12 -0.03 -0.04 -0.06 -0.04 -0.09 -0.04 -0.09 -0.01 -0.11 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.26 -0.01 0.16 0.21 -0.05 0.04 0.24 -0.02 0.10 -0.10 0.07 -0.06 -0.12 0.09 -0.04 -0.14 0.07 -0.04 -0.07 -0.04 -0.01 0.28 0.05 0.21 -0.07 0.05 -0.02 -0.08 -0.04 -0.03 -0.05 0.06 -0.05 -0.04 0.09 -0.05 -0.08 0.04 0.02 -0.17 -0.18 0.39 0.34 0.18 0.10 0.20 -0.05 -0.05 0.10 -0.06 -0.12 0.18 -0.06 0.04 0.06 -0.05 0.06 0.03 -0.10 0.00 -0.02 -0.01 -0.04 -0.06 -0.03 -0.01 -0.07 -0.03 -0.00 -0.02 -0.06 0.03 -0.08 0.07 -0.13 -0.18 -0.13 -0.14 -0.17 -0.15 -0.10 -0.07 -0.20 -0.06 0.15 0.02 -0.07 -0.14 -0.01 -0.04 -0.17 -0.07 -0.01 0.06 0.04 0.01 -0.22 -0.08 -0.19 -0.05 -0.09 0.00 0.08 0.10 0.04 -0.08 0.09 -0.01 -0.04 0.09 -0.03 -0.10 0.03 0.05 -0.18 -0.18 0.37 0.26 0.24 0.19 0.23 -0.04 -0.05 0.15 -0.07 -0.11 0.24 -0.02 -0.01 0.03 -0.03 0.08 0.01 -0.07 0.00 -0.04 0.01 -0.02 0.06 0.04 0.00 0.06 0.03 0.02 0.02 0.05 -0.03 0.05 -0.04 0.11 -0.05 0.06 0.05 -0.06 0.03 0.20 0.04 0.03 0.01 0.02 -0.16 0.13 -0.14 0.04 -0.05 -0.10 -0.10 0.08 -0.01 -0.01 0.01 -0.04 0.04 0.00 -0.05 -0.03 -0.04 -0.01 0.07 0.04 0.14 -0.18 0.23 0.22 -0.12 0.26 -0.11 -0.12 0.01 -0.09 -0.37 -0.12 -0.08 0.05 0.15 0.16 -0.04 -0.01 0.15 -0.10 -0.01 0.18 -0.03 -0.03 -0.05 0.28 -0.25 -0.03 0.21 -0.07 -0.06 0.28 -0.09 0.00 -0.01 -0.00 0.03 0.00 -0.01 0.01 -0.03 0.01 -0.00 0.02 -0.02 0.00 -0.01 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.02 -0.04 0.00 -0.02 0.00 0.02 -0.05 0.35 -0.57 0.58 0.00 -0.01 -0.00 0.00 -0.01 0.01 0.08 -0.03 -0.17 -0.01 -0.11 -0.04 0.00 -0.00 -0.00 0.02 0.02 -0.00 -0.01 0.01 -0.02 -0.01 -0.25 -0.07 0.12 0.17 0.11 -0.03 0.04 0.03 0.06 0.01 0.09 -0.02 -0.05 -0.11 0.01 -0.01 0.01 0.00 -0.05 0.00 -0.04 0.02 -0.05 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.01 -0.01 -0.00 0.01 0.00 0.01 -0.00 0.02 0.02 0.00 0.00 0.02 0.02 -0.09 0.02 -0.03 0.01 -0.00 0.00 0.04 0.06 -0.03 -0.01 0.03 0.02 0.02 0.02 -0.06 -0.02 0.02 0.05 0.07 0.72 0.30 -0.00 0.00 0.00 0.01 0.05 0.01 0.01 -0.03 -0.04 0.00 -0.12 -0.04 0.01 0.43 0.36 -0.04 -0.01 0.02 -0.01 -0.05 0.04 -0.03 -0.02 -0.02 0.01 -0.00 0.02 0.00 -0.02 -0.01 -0.03 0.03 -0.09 0.01 0.00 -0.01 0.00 -0.03 0.08 -0.03 -0.03 -0.07 0.04 0.00 -0.05 -0.03 0.06 0.01 -0.04 0.07 0.02 -0.04 0.07 -0.01 -0.07 -0.02 -0.12 -0.00 -0.01 0.02 -0.13 0.18 -0.19 0.01 -0.01 -0.02 -0.04 0.03 0.04 -0.03 0.01 0.04 -0.04 -0.43 -0.18 0.04 -0.04 -0.05 0.04 0.05 -0.03 0.01 -0.06 -0.06 -0.01 -0.04 0.06 0.01 0.59 0.49 -0.01 0.00 0.01 -0.02 -0.06 0.02 0.00 0.03 0.01 0.02 -0.01 0.04 0.02 -0.01 0.06 -0.00 0.01 -0.12 -0.01 0.00 0.00 -0.00 0.02 -0.04 0.02 0.01 0.04 -0.02 -0.00 0.03 0.18 -0.18 -0.14 0.24 -0.19 -0.21 0.07 -0.16 -0.06 -0.21 0.16 0.31 0.05 -0.02 0.03 -0.01 0.11 -0.10 0.01 -0.02 -0.01 0.17 -0.16 -0.06 -0.00 0.02 0.02 -0.00 -0.22 -0.08 -0.14 0.13 0.20 0.03 -0.00 0.13 -0.00 -0.07 -0.03 -0.01 0.07 0.05 -0.10 0.37 0.35 -0.07 0.04 -0.02 -0.06 0.05 -0.01 -0.09 0.01 -0.01 -0.03 0.07 -0.07 -0.01 0.09 0.01 -0.01 0.06 -0.10 -0.00 -0.00 0.01 0.00 0.02 -0.05 0.01 0.02 0.03 -0.01 -0.01 0.03 -0.02 -0.02 0.03 -0.01 -0.01 0.02 -0.01 -0.03 0.05 0.06 -0.03 -0.00 0.01 0.00 -0.02 0.06 -0.16 0.14 -0.00 -0.00 0.00 -0.02 -0.01 0.00 0.05 -0.03 -0.07 0.00 0.07 0.03 0.01 -0.01 -0.01 -0.01 -0.02 -0.00 0.00 -0.06 -0.06 -0.10 0.67 0.63 0.03 0.00 -0.01 0.01 0.05 0.01 -0.09 -0.01 -0.05 -0.01 0.02 0.05 -0.01 0.02 -0.00 0.02 0.14 0.04 0.11 -0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.01 -0.06 -0.16 0.15 -0.07 -0.17 0.11 -0.08 -0.26 0.17 0.47 -0.19 -0.10 0.07 -0.04 0.04 0.13 0.15 -0.09 0.00 0.02 0.01 -0.09 -0.11 0.10 0.00 0.01 0.17 -0.01 -0.06 -0.03 0.01 -0.05 -0.02 -0.02 -0.06 -0.02 -0.03 0.01 0.06 0.02 -0.19 -0.20 -0.11 0.14 0.18 0.01 0.27 -0.18 0.03 0.18 -0.15 -0.02 0.17 -0.23 0.01 0.01 -0.00 -0.01 -0.05 -0.04 -0.05 0.04 0.02 -0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.01 -0.03 -0.01 0.00 0.02 -0.04 0.04 0.05 -0.03 -0.06 -0.06 -0.01 0.08 0.05 -0.08 0.81 -0.24 0.09 -0.01 0.00 -0.00 -0.01 -0.01 0.01 -0.06 0.03 0.04 0.00 0.09 0.09 0.00 -0.01 -0.01 -0.15 -0.27 -0.14 -0.07 -0.00 0.00 -0.13 -0.22 -0.03 -0.00 -0.01 -0.02 -0.01 -0.04 -0.00 0.02 0.08 0.06 -0.01 -0.03 0.03 -0.00 0.01 0.03 -0.02 -0.03 0.04 0.02 0.02 0.00 0.01 0.03 -0.08 0.03 0.01 0.06 -0.00 -0.01 0.01 0.05 0.02 0.05 -0.04 -0.00 -0.04 0.05 -0.03 -0.03 -0.02 0.03 -0.03 -0.06 -0.03 0.05 0.06 0.02 -0.03 0.72 -0.22 0.06 0.01 0.01 -0.00 0.12 0.04 0.02 0.17 0.00 -0.07 0.00 0.06 -0.14 -0.08 0.08 0.03 0.31 0.27 0.17 -0.07 0.00 0.00 -0.14 -0.17 -0.02 -0.00 -0.01 -0.01 -0.01 -0.03 0.01 0.02 0.05 0.03 -0.02 -0.03 0.03 -0.01 -0.01 0.03 -0.03 -0.06 0.01 -0.00 0.02 0.00 0.00 0.03 -0.01 0.02 0.01 0.06 0.02 0.01 -0.01 -0.13 -0.07 -0.05 0.11 -0.06 0.08 -0.08 0.10 0.03 0.04 0.02 0.05 0.03 -0.01 0.07 0.04 0.01 0.02 0.33 -0.11 0.02 0.01 0.00 0.02 -0.33 -0.12 -0.05 -0.07 -0.18 -0.05 0.07 0.00 0.01 0.14 -0.08 -0.26 -0.01 0.66 0.25 -0.02 -0.01 -0.01 -0.08 -0.09 -0.02 -0.00 0.00 0.00 0.01 -0.08 -0.07 -0.01 0.06 0.05 -0.00 0.02 -0.02 -0.03 0.03 -0.04 -0.00 0.05 0.03 0.02 -0.00 0.00 0.02 0.03 -0.05 0.04 -0.01 0.01 -0.00 -0.03 -0.01 0.08 0.03 -0.11 -0.02 0.17 0.05 -0.06 -0.06 0.07 0.01 0.01 0.00 0.01 0.01 0.00 0.02 0.01 0.01 0.01 -0.00 0.01 -0.04 -0.02 -0.03 0.65 0.30 0.05 -0.03 -0.04 -0.02 0.02 0.01 0.01 -0.28 0.13 0.57 -0.04 0.08 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.01 -0.02 0.03 0.06 0.03 -0.02 -0.03 0.01 0.00 0.02 0.07 -0.02 0.06 -0.01 -0.10 -0.10 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.00 -0.01 0.02 0.02 -0.02 0.00 0.03 0.00 -0.00 -0.03 0.02 -0.02 -0.01 0.01 0.05 0.09 -0.05 -0.07 0.02 0.05 -0.14 0.13 0.56 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.05 -0.01 0.02 -0.01 0.01 -0.00 -0.01 0.01 0.03 0.00 -0.04 -0.28 -0.35 -0.05 0.00 -0.01 -0.02 -0.01 0.02 0.04 0.01 0.06 0.04 0.01 -0.00 -0.00 -0.00 -0.06 -0.00 0.03 0.02 -0.02 0.02 0.02 0.01 -0.10 -0.17 -0.47 -0.16 0.10 0.34 0.01 0.01 0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.01 -0.01 0.01 0.02 0.06 -0.08 -0.06 0.01 0.03 -0.08 0.09 0.41 0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.04 0.06 0.02 -0.02 -0.01 0.04 0.08 -0.06 0.08 -0.11 0.00 -0.08 0.01 0.00 -0.03 -0.12 -0.29 -0.07 -0.02 0.01 0.00 -0.01 -0.15 -0.06 0.04 0.03 0.01 0.00 -0.00 -0.00 0.00 -0.04 0.00 0.03 0.04 -0.02 -0.01 -0.00 -0.00 0.15 0.48 0.31 0.42 -0.23 -0.14 0.02 -0.03 -0.04 0.02 -0.09 0.02 0.06 0.04 -0.02 -0.07 0.00 0.01 -0.02 -0.00 0.01 0.03 0.06 -0.03 -0.04 0.01 0.04 -0.03 0.06 0.31 -0.00 -0.01 0.01 -0.01 -0.00 -0.01 0.06 -0.12 -0.01 0.01 -0.05 -0.04 -0.10 0.08 -0.11 0.17 -0.02 0.14 0.00 0.00 -0.03 -0.09 -0.23 -0.06 -0.02 0.01 0.01 -0.01 -0.14 -0.06 0.04 0.02 0.01 0.01 0.00 -0.00 0.01 -0.04 0.01 0.00 -0.02 -0.03 -0.00 -0.01 -0.01 0.17 0.45 0.38 0.41 -0.22 -0.17 -0.03 0.05 0.09 -0.06 0.13 -0.04 -0.11 -0.08 0.00 0.13 0.03 -0.01 -0.03 -0.02 0.01 0.03 0.04 0.02 0.00 -0.01 0.09 -0.02 0.04 0.19 -0.02 -0.00 -0.01 0.04 0.02 -0.00 0.19 0.19 -0.09 0.03 0.03 -0.24 0.20 -0.22 0.32 0.50 0.03 0.20 -0.00 0.01 -0.02 -0.07 -0.13 -0.03 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.00 -0.03 -0.05 -0.01 0.02 0.05 0.00 0.02 -0.00 -0.00 0.04 0.01 0.11 0.04 -0.02 0.05 -0.20 -0.07 -0.05 0.19 0.12 0.05 -0.10 -0.01 0.26 -0.12 -0.20 -0.21 -0.03 -0.00 -0.04 -0.04 -0.01 0.01 -0.06 -0.02 -0.07 0.01 -0.02 -0.15 -0.01 0.02 -0.01 0.11 0.07 0.00 0.16 -0.03 0.33 -0.08 -0.06 0.04 0.20 -0.19 0.37 0.21 -0.26 0.32 -0.00 0.00 0.02 -0.01 0.13 0.04 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.01 0.02 0.01 0.03 0.06 0.09 0.00 0.01 -0.01 0.01 -0.01 0.07 -0.24 0.04 -0.03 -0.08 0.05 -0.17 0.16 0.10 -0.18 -0.23 -0.22 0.12 -0.02 -0.03 0.20 -0.12 0.01 0.00 0.01 0.02 0.02 -0.02 -0.05 0.01 -0.01 0.03 -0.01 -0.01 -0.01 0.03 -0.03 -0.08 -0.07 0.02 -0.01 -0.02 -0.02 0.01 -0.03 0.03 0.55 -0.50 0.54 -0.02 0.03 -0.01 -0.01 -0.00 -0.00 0.06 -0.02 -0.02 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.00 -0.04 -0.01 -0.02 0.11 0.26 0.07 0.00 0.00 -0.01 0.00 -0.10 0.16 -0.06 0.04 0.03 0.00 0.02 0.00 -0.04 0.02 -0.00 0.01 -0.02 -0.01 0.02 0.01 0.02 -0.01 0.00 0.01 -0.03 0.04 -0.13 -0.03 0.02 0.05 0.01 0.03 0.16 0.00 -0.01 0.01 0.02 0.02 -0.01 0.01 -0.00 0.02 -0.03 0.03 0.05 -0.11 0.10 -0.10 -0.00 0.01 0.01 -0.02 0.01 -0.02 0.22 -0.21 -0.11 0.01 -0.00 -0.01 -0.00 0.04 0.03 -0.01 0.00 0.00 0.01 0.00 -0.00 0.01 -0.04 0.01 -0.01 -0.04 -0.03 0.02 0.01 -0.04 0.03 -0.40 0.70 -0.24 0.14 0.23 0.01 -0.01 0.00 0.01 -0.02 -0.01 -0.01 0.02 -0.01 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.04 -0.01 -0.05 0.00 -0.00 -0.01 0.00 0.01 0.02 -0.15 0.03 -0.07 0.00 0.00 -0.00 0.01 -0.03 0.02 0.07 -0.05 -0.02 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.00 -0.02 -0.00 -0.02 -0.04 0.06 0.12 0.06 -0.03 -0.05 -0.03 -0.01 -0.00 0.63 0.17 0.43 0.15 -0.05 -0.54 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 -0.06 -0.12 0.18 0.14 -0.13 -0.23 -0.09 0.04 -0.01 -0.00 -0.00 -0.01 0.05 -0.02 0.03 0.00 -0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.01 -0.00 0.00 0.00 0.01 0.01 -0.01 -0.15 0.05 0.04 -0.00 -0.01 -0.01 -0.00 -0.02 -0.02 -0.01 0.09 0.08 -0.00 -0.03 -0.01 0.12 0.73 -0.05 -0.08 0.02 0.29 -0.00 -0.01 -0.02 0.03 0.04 0.11 0.09 -0.07 0.37 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.06 0.03 0.04 -0.04 0.05 0.08 -0.00 -0.03 -0.24 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.04 -0.04 -0.05 0.02 -0.01 0.00 0.00 -0.02 0.01 -0.00 0.00 0.01 -0.01 0.15 0.05 -0.01 0.01 -0.02 -0.02 -0.08 0.00 0.05 0.08 0.03 0.00 0.02 0.01 -0.07 -0.37 0.02 0.03 -0.03 -0.14 -0.01 -0.02 -0.03 0.04 0.15 0.03 0.21 -0.17 0.78 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.02 0.04 -0.10 -0.17 -0.00 -0.10 0.02 -0.01 -0.02 -0.00 -0.01 -0.00 0.01 -0.02 0.02 0.14 -0.16 0.34 -0.08 -0.13 0.21 -0.05 0.02 -0.04 0.20 -0.21 0.40 -0.01 0.00 0.00 0.10 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.02 -0.00 0.11 0.22 0.06 -0.01 0.00 0.00 -0.01 0.01 -0.02 -0.01 -0.00 0.03 0.02 -0.11 0.04 -0.15 0.32 0.08 0.29 0.09 -0.22 -0.23 -0.18 -0.18 -0.00 0.00 -0.01 0.34 0.12 0.46 -0.15 0.01 -0.10 0.06 -0.02 0.01 -0.00 -0.01 0.00 0.03 0.00 0.01 -0.02 0.01 0.01 0.19 -0.38 -0.24 -0.06 0.05 -0.04 0.02 -0.06 0.03 -0.00 -0.01 -0.01 -0.44 0.13 0.11 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.02 -0.09 0.01 0.11 0.19 0.01 0.02 0.00 -0.01 0.02 -0.12 0.22 -0.08 0.06 -0.13 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.06 0.14 -0.19 -0.29 0.05 -0.07 0.05 -0.03 -0.07 -0.01 -0.02 -0.00 0.12 -0.00 0.04 0.01 0.01 -0.02 -0.00 -0.16 0.16 -0.19 0.14 -0.12 -0.03 0.06 -0.04 -0.01 -0.00 0.01 0.28 -0.05 -0.06 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.06 0.08 0.03 0.33 0.67 0.14 -0.01 -0.00 0.01 -0.01 0.06 -0.12 0.04 -0.03 0.07 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.02 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.17 -0.19 0.02 0.00 -0.07 -0.20 -0.04 0.02 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 0.05 -0.00 0.01 -0.16 0.06 0.38 -0.01 0.00 -0.02 -0.37 0.25 -0.36 0.02 -0.00 0.00 -0.43 0.13 0.13 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.05 -0.19 0.01 0.05 0.06 -0.06 0.01 0.00 -0.01 0.03 -0.04 0.13 -0.01 0.01 -0.02 0.21 -0.10 -0.13 -0.04 0.06 0.02 -0.08 -0.02 0.07 -0.02 -0.00 -0.01 -0.02 0.01 0.01 0.31 0.29 0.10 -0.16 0.06 0.05 0.06 -0.02 -0.02 0.00 0.01 -0.00 -0.03 -0.00 -0.01 -0.01 0.02 0.01 0.18 -0.34 -0.25 0.05 -0.04 0.03 -0.10 0.03 -0.09 -0.03 0.00 -0.01 0.48 -0.15 -0.14 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 0.01 0.02 -0.00 -0.00 0.01 0.21 -0.05 -0.19 -0.35 0.04 -0.01 -0.00 0.01 -0.01 0.06 -0.12 0.04 -0.03 0.03 0.09 -0.11 -0.06 -0.02 0.04 0.01 -0.03 -0.00 0.02 0.00 0.01 0.01 0.00 0.02 -0.00 0.10 0.09 0.05 -0.29 -0.05 -0.36 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.05 -0.01 -0.01 0.05 -0.04 0.03 -0.05 -0.41 0.38 0.08 -0.05 0.06 -0.19 0.11 -0.17 -0.01 0.00 -0.00 0.12 -0.04 -0.04 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.02 0.02 0.02 -0.06 0.01 -0.05 -0.18 -0.38 -0.03 -0.00 0.00 0.00 -0.00 0.02 -0.04 0.02 -0.01 0.01 0.07 0.35 0.05 0.02 -0.06 -0.02 -0.02 -0.03 0.02 -0.07 -0.07 -0.06 -0.01 -0.02 -0.01 0.06 0.08 -0.06 0.26 0.14 0.61 0.02 -0.01 -0.03 -0.00 -0.00 -0.00 0.01 -0.01 0.01 -0.01 -0.02 0.03 0.11 0.31 -0.51 -0.01 0.01 -0.01 -0.12 -0.04 -0.10 0.00 -0.00 0.00 -0.07 0.04 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.03 0.07 0.19 0.07 -0.00 0.00 -0.00 0.01 0.00 0.02 0.01 -0.00 -0.00 0.15 0.11 0.03 -0.01 -0.01 -0.00 -0.03 -0.01 0.01 -0.04 -0.03 -0.03 -0.02 0.01 0.00 -0.11 -0.32 0.42 0.18 -0.19 -0.43 -0.07 0.05 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.06 0.07 -0.13 0.07 0.02 -0.03 -0.01 0.01 -0.01 0.06 0.03 -0.02 -0.01 0.01 -0.02 0.33 -0.15 -0.12 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.01 -0.05 -0.22 0.02 0.08 0.12 -0.08 -0.00 -0.00 0.01 -0.01 0.02 -0.06 0.00 -0.00 0.00 0.18 -0.09 0.35 -0.01 0.01 -0.01 0.00 0.01 -0.03 -0.05 -0.03 -0.05 0.00 0.01 0.00 -0.07 -0.31 0.51 0.33 -0.18 -0.23 -0.07 0.05 0.11 -0.00 -0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.06 0.04 0.11 -0.24 -0.02 0.02 -0.02 -0.03 -0.05 0.01 -0.01 0.02 -0.02 0.39 -0.17 -0.14 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.02 0.01 0.01 -0.03 -0.21 0.04 0.11 0.20 -0.06 -0.01 0.00 0.01 -0.01 0.03 -0.08 0.02 -0.02 0.00 -0.03 0.06 -0.14 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.08 -0.01 -0.14 -0.07 -0.03 -0.14 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.09 0.01 -0.01 -0.03 -0.02 0.07 0.00 -0.00 0.00 0.62 -0.34 0.62 0.00 -0.00 0.00 -0.06 0.02 0.02 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.01 -0.03 -0.01 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 -0.00 0.15 0.04 -0.10 -0.01 -0.00 0.01 -0.03 -0.00 0.01 -0.01 -0.01 0.01 -0.00 -0.00 -0.07 0.14 -0.10 0.49 0.03 0.19 0.53 -0.01 0.01 0.05 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.22 -0.05 0.55 -0.00 0.00 0.00 0.10 -0.01 0.10 -0.01 0.00 -0.01 0.11 -0.02 -0.04 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.05 0.06 0.02 -0.01 0.01 0.06 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.03 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.03 -0.00 -0.05 -0.03 0.03 0.13 0.46 -0.51 0.69 0.09 0.01 0.00 -0.00 0.00 -0.02 -0.00 -0.01 0.01 0.00 -0.02 -0.00 0.01 0.00 -0.02 -0.09 -0.00 0.07 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 -0.02 -0.00 0.02 0.01 0.01 -0.06 -0.01 -0.23 0.05 0.01 -0.03 -0.44 -0.36 0.07 0.00 0.00 -0.00 0.02 -0.06 -0.00 -0.36 0.26 0.48 -0.00 0.00 -0.00 0.01 0.02 0.02 -0.10 -0.29 -0.04 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 -0.02 0.14 -0.10 0.11 -0.07 0.01 0.19 -0.00 0.00 0.00 -0.01 -0.04 -0.00 0.03 -0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.03 -0.03 -0.02 -0.04 0.14 0.02 0.52 0.02 0.00 -0.02 -0.21 -0.17 0.03 0.00 -0.00 0.00 -0.02 0.08 -0.01 -0.17 0.13 0.23 -0.00 -0.00 0.00 -0.02 -0.04 -0.04 0.22 0.66 0.09 -0.00 -0.00 0.00 0.01 0.03 -0.03 0.04 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.02 0.11 0.00 -0.09 0.04 0.06 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.07 -0.03 -0.06 0.07 0.02 -0.03 0.01 0.00 0.07 -0.02 -0.00 0.01 0.15 0.10 -0.01 0.00 0.00 0.00 0.04 -0.14 -0.01 0.11 -0.08 -0.14 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.08 0.01 -0.00 -0.00 -0.00 0.00 0.02 -0.01 0.04 -0.01 -0.01 -0.01 0.02 -0.05 0.44 -0.33 0.34 -0.26 -0.01 0.62 0.00 -0.01 -0.00 0.02 0.06 0.00 -0.06 0.03 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.03 -0.00 -0.10 0.00 -0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 -0.04 -0.14 -0.02 -0.00 -0.01 0.00 0.02 0.07 -0.05 0.07 0.00 -0.00 0.00 -0.00 0.00 -0.04 0.03 -0.03 0.02 0.00 -0.05 0.03 -0.06 -0.01 0.16 0.64 0.05 -0.62 0.33 0.08 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.00 0.46 0.33 0.16 -0.20 -0.14 -0.24 0.01 -0.01 -0.08 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.22 0.66 0.05 0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 0.00 -0.01 -0.08 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.08 -0.07 0.07 -0.05 -0.03 0.12 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.04 0.00 -0.00 0.26 0.41 -0.17 0.74 -0.25 -0.06 0.03 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.10 -0.22 0.22 -0.01 0.01 0.00 0.01 0.01 0.01 -0.00 -0.00 0.00 -0.01 0.02 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.04 -0.00 0.05 0.07 -0.06 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 -0.08 0.02 -0.07 0.12 0.06 0.24 0.87 -0.34 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.12 0.06 0.07 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 0.00 0.02 0.02 -0.06 -0.04 0.04 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 0.02 -0.00 0.45 -0.44 -0.22 0.01 -0.02 0.01 -0.00 -0.02 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.66 0.18 0.27 -0.00 -0.00 -0.00 0.02 -0.00 0.01 0.01 -0.00 0.00 -0.02 0.01 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.03 -0.03 -0.48 0.48 0.22 -0.06 -0.22 0.06 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.59 0.16 0.21 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 0.07 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.07 -0.07 -0.04 0.00 0.00 0.00 0.01 0.06 -0.03 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.01 -0.06 0.18 -0.22 0.94 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.01 0.00 0.05 -0.01 -0.01 -0.06 -0.10 -0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.06 -0.03 0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.06 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 0.03 -0.02 -0.07 0.02 0.06 0.82 -0.46 0.29 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.04 -0.02 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.05 0.00 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.01 0.02 0.04 -0.01 -0.05 -0.54 0.13 0.76 -0.05 0.03 -0.04 -0.01 -0.02 -0.00 -0.03 -0.00 0.00 0.16 0.27 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.02 -0.03 0.10 -0.00 -0.00 0.00 0.05 0.00 0.01 0.00 0.03 -0.04 -0.01 0.00 0.02 0.18 -0.04 -0.25 0.02 -0.01 0.01 -0.02 -0.05 -0.00 -0.11 -0.00 0.01 0.46 0.81 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.04 0.00 0.05 -0.13 -0.14 -0.00 0.00 0.00 0.00 0.00 0.00 0.61 0.76 0.09 0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 0.01 -0.07 0.04 -0.02 0.00 -0.00 -0.00 -0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 0.01 -0.04 -0.00 -0.00 0.00 0.02 -0.00 0.01 -0.00 0.02 -0.02 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.06 0.01 0.01 0.96 -0.20 -0.15 0.03 0.10 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.02 0.67 -0.06 0.17 -0.09 0.46 -0.54 0.00 -0.00 -0.00 -0.03 0.01 0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.01 0.00 -0.03 -0.05 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 0.27 0.95 -0.14 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.06 0.01 -0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.04 -0.04 -0.31 0.53 0.66 -0.02 -0.01 0.02 -0.01 -0.00 -0.00 0.11 0.11 -0.01 0.29 0.08 -0.27 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.02 0.02 0.13 -0.23 -0.29 -0.04 -0.01 0.04 -0.01 -0.00 -0.00 -0.06 -0.06 0.00 0.65 0.18 -0.62 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 -0.04 0.70 -0.04 0.15 0.05 -0.45 0.52 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 298.150 1.00000 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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 11.00931 18.99840 18.99840 18.99840 194.07847 2362.35820 3608.91325 4337.90319 0.99936 -0.02057 -0.02928 0.01964 0.9993 -0.03175 0.02992 0.03115 0.99907 asymmetric 1 0.03666 0.02400 0.01997 0.76396 0.50008 0.41604 485115.7 48.11 56.31 66.10 74.54 80.95 95.35 102.31 127.45 173.62 206.91 234.25 254.11 292.67 302.62 330.15 341.56 345.58 378.85 399.21 400.35 417.16 434.56 480.32 527.40 533.56 544.05 588.70 685.15 703.31 709.49 718.27 740.68 776.72 785.79 890.50 1000.30 1036.79 1070.34 1094.79 1144.91 1261.77 1301.99 1348.83 1423.47 1469.01 1481.83 1644.73 1935.87 2291.86 2325.49 2327.33 2356.55 2369.54 2464.15 2536.75 3301.78 3845.28 4061.37 4728.63 4840.49 5025.22 5083.48 5244.27 5334.14 5428.37 5495.67 5512.99 5514.36 5543.01 0.184771 0.205755 0.206699 0.134784 -859.890017 -859.869033 -859.868088 -859.940003 129.113 71.166 151.358 0.000 0.000 0.000 0.889 2.981 41.695 0.889 2.981 31.981 127.336 65.205 77.682 1 0.594 1.983 5.614 2 0.594 1.981 5.302 3 0.595 1.979 4.985 4 0.596 1.977 4.747 5 0.596 1.975 4.584 6 0.598 1.970 4.261 7 0.598 1.968 4.122 8 0.601 1.957 3.691 9 0.609 1.932 3.090 10 0.616 1.909 2.753 11 0.623 1.888 2.517 12 0.628 1.871 2.364 13 0.639 1.835 2.102 14 0.642 1.825 2.041 15 0.652 1.796 1.883 16 0.656 1.783 1.822 17 0.657 1.779 1.801 18 0.670 1.740 1.640 19 0.678 1.715 1.549 20 0.679 1.714 1.544 21 0.686 1.692 1.474 22 0.694 1.670 1.406 23 0.715 1.608 1.241 24 0.739 1.541 1.094 25 0.743 1.532 1.076 26 0.748 1.517 1.047 27 0.774 1.450 0.930 28 0.833 1.303 0.720 29 0.845 1.275 0.687 30 0.849 1.265 0.676 31 0.855 1.252 0.660 32 0.870 1.217 0.622 33 0.895 1.162 0.566 34 0.901 1.148 0.552 35 0.979 0.992 0.418 0.100813e-61 -61.996485 -142.752182 0.981991e+23 22.992107 52.941284 0.435761e-76 -76.360752 -175.827128 1 0.619058e+01 0.791731 1.823028 2 0.528706e+01 0.723214 1.665262 3 0.450120e+01 0.653328 1.504343 4 0.398929e+01 0.600895 1.383612 5 0.367187e+01 0.564887 1.300701 6 0.311362e+01 0.493266 1.135787 7 0.290004e+01 0.462404 1.064725 8 0.232168e+01 0.365803 0.842292 9 0.169324e+01 0.228719 0.526646 10 0.141245e+01 0.149973 0.345325 11 0.124062e+01 0.093639 0.215611 12 0.113853e+01 0.056346 0.129740 13 0.978952e+00 -0.009239 -0.021273 14 0.944181e+00 -0.024945 -0.057437 15 0.858521e+00 -0.066249 -0.152544 16 0.826943e+00 -0.082524 -0.190020 17 0.816291e+00 -0.088155 -0.202984 18 0.736437e+00 -0.132865 -0.305932 19 0.693848e+00 -0.158736 -0.365503 20 0.691591e+00 -0.160150 -0.368760 21 0.659574e+00 -0.180736 -0.416161 22 0.628923e+00 -0.201403 -0.463746 23 0.558365e+00 -0.253082 -0.582743 24 0.497833e+00 -0.302916 -0.697490 25 0.490644e+00 -0.309233 -0.712036 26 0.478776e+00 -0.319868 -0.736522 27 0.432664e+00 -0.363850 -0.837795 28 0.352351e+00 -0.453024 -1.043127 29 0.339537e+00 -0.469113 -1.080172 30 0.335318e+00 -0.474543 -1.092675 31 0.329442e+00 -0.482221 -1.110355 32 0.315042e+00 -0.501631 -1.155048 33 0.293525e+00 -0.532355 -1.225793 34 0.288401e+00 -0.540003 -1.243402 35 0.236547e+00 -0.626083 -1.441610 0.424464e+09 8.627841 19.866338 1 0.671074e+01 0.826770 1.903709 2 0.581065e+01 0.764225 1.759692 3 0.502888e+01 0.701471 1.615198 4 0.452050e+01 0.655186 1.508622 5 0.420576e+01 0.623844 1.436454 6 0.365351e+01 0.562711 1.295690 7 0.344283e+01 0.536916 1.236294 8 0.287491e+01 0.458625 1.056022 9 0.226552e+01 0.355169 0.817806 10 0.199834e+01 0.300669 0.692315 11 0.183759e+01 0.264248 0.608453 12 0.174349e+01 0.241418 0.555886 13 0.159925e+01 0.203916 0.469534 14 0.156840e+01 0.195457 0.450056 15 0.149351e+01 0.174208 0.401128 16 0.146635e+01 0.166238 0.382777 17 0.145725e+01 0.163535 0.376553 18 0.139013e+01 0.143057 0.329400 19 0.135523e+01 0.132014 0.303974 20 0.135340e+01 0.131427 0.302623 21 0.132767e+01 0.123090 0.283426 22 0.130346e+01 0.115097 0.265020 23 0.124951e+01 0.096741 0.222755 24 0.120558e+01 0.081195 0.186958 25 0.120052e+01 0.079370 0.182757 26 0.119226e+01 0.076372 0.175852 27 0.116121e+01 0.064911 0.149462 28 0.111168e+01 0.045979 0.105872 29 0.110439e+01 0.043122 0.099292 30 0.110203e+01 0.042193 0.097153 31 0.109878e+01 0.040909 0.094196 32 0.109098e+01 0.037815 0.087072 33 0.107979e+01 0.033339 0.076767 34 0.107721e+01 0.032302 0.074378 35 0.105313e+01 0.022483 0.051768 0.100000e+01 0.000000 0.000000 0.106272e+09 8.026420 18.481515 0.217694e+07 6.337847 14.593431 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0919 2.5278 3.4592 9.1562 -65.0200 -58.2281 -69.7170 3.4679 -21.2220 -11.2170 -0.6983 6.0936 -5.3953 3.4679 -21.2220 -11.2170 110.2990 -5.5880 -3.4802 13.9950 53.3097 -8.2652 -2.7306 17.7119 25.3031 -25.9793 -1511.0787 -826.1274 -576.5664 148.8832 -218.7763 -89.4155 -8.3267 -53.5405 -58.0520 -398.8237 -340.5648 -228.0341 -100.7704 -71.0738 40.6974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0747879 1.628E-9 6.813E-6 0.1847708 0.2057553 -859.8690326 -859.8680884 -859.9400035 -5.1753986,0.8868801,4.2885185,-15.0971853,-9.330345,2.371575 C01 [X(B1F3H14O7)] 3.5310752 0.5663102 0.4329252 -1.3909109 0.1102628 0.0874987 0.1164171 -0.8852655 0.1683104 0.0988988 0.2118439 -1.419157 0.4528149 -0.2396196 0.2522735 -0.2402344 0.9946734 -0.5335087 0.2525745 -0.5433817 0.8896209 0.6743013 -0.0645133 -0.6057903 -0.0739017 0.406509 0.1796122 -0.6126455 0.1614578 1.4612613 0.3616902 -0.031475 0.0643406 -0.0511698 0.3715737 0.0348301 0.0311742 -0.0071297 0.3887934 -0.9674603 -0.0931659 -0.1021499 -0.0719601 -0.6726095 0.0357556 -0.111181 0.0386189 -1.0487398 0.3691536 0.0691731 -0.0051437 0.026535 0.3186477 0.0256401 0.0155402 0.00824 0.4284562 -1.2742631 -0.2227943 -0.1972474 -0.2453907 -0.977086 -0.272768 -0.1707107 -0.2873638 -1.2730169 1.5925758 0.1353506 0.1945733 0.1291171 0.4004465 0.0295434 0.1739291 0.0286847 0.3713054 0.6052694 0.1094619 -0.1867338 0.1109851 0.375398 -0.0358766 -0.1603398 -0.0370519 0.5643793 0.337764 0.0519558 -0.0284384 0.0292814 0.3824683 -0.0202065 -0.0595773 0.0063148 0.4258273 -0.7598306 0.1074965 -0.2458551 0.1349435 -1.1645051 -0.0035104 -0.2182324 0.0169267 -1.1413168 0.4266349 0.0738715 0.160905 0.0759611 0.6824532 0.3585518 0.1671163 0.3739404 0.803415 -0.8059262 -0.025086 0.0811406 -0.0234887 -0.9644866 0.0992472 0.0715447 0.0969874 -0.8016043 0.3389394 0.0361459 0.0075894 0.0532369 0.3983541 -0.0192228 0.0421447 -0.0328887 0.4001463 0.3557961 0.0532602 0.0482696 0.0319869 0.3986492 -0.0405734 0.0139363 -0.0262971 0.3890034 -1.11521 0.1961842 0.0951732 0.2087141 -0.9615625 0.0299661 0.0982252 0.0586369 -1.3588409 0.4959161 -0.2245143 -0.0251599 -0.2063752 0.8632731 -0.0188498 -0.0113067 -0.0493065 0.3545528 0.7250505 -0.0815849 0.3461208 -0.100073 0.3878907 -0.1535732 0.3254824 -0.1238224 0.7426286 -1.0521657 -0.0602227 0.023918 -0.0516993 -0.9558957 -0.180458 0.031273 -0.2162475 -1.0088804 0.5745022 -0.1251715 0.1059126 -0.0969048 0.488676 -0.0247717 0.0888091 -0.0366863 0.3989641 0.7150248 0.0770008 -0.2798129 0.0589141 0.4147465 -0.0087442 -0.2376527 -0.0149548 0.5478942 2.3126319 0.0463466 0.08885 0.1058428 2.319722 0.0149368 0.0282404 0.0825799 2.4222632 -0.7288706 -0.023068 0.0521596 -0.0014124 -0.835525 0.359609 0.0631877 0.3464986 -1.2398199 -1.0087679 0.4204317 0.0168874 0.4130723 -1.0352866 -0.0482628 0.0214781 -0.0621356 -0.6600553 -1.2346597 -0.2957261 0.0507191 -0.3323971 -0.751259 0.0243234 0.0580916 0.0065359 -0.6370801 95.0126642|-2.2309949|89.9293123|-0.2777896|-1.1075144|95.1088816 -0.000002991 0.000004587 0.000010750 -0.000000180 0.000006149 -0.000006063 0.000004333 -0.000000444 -0.000017703 0.000007525 -0.000000708 -0.000000674 -0.000012559 -0.000000001 -0.000008893 -0.000011860 -0.000000734 0.000000622 0.000005460 -0.000005694 0.000014504 -0.000008506 -0.000002904 0.000000567 -0.000000671 -0.000002503 0.000005064 -0.000003038 -0.000006833 0.000001422 0.000005697 -0.000000096 -0.000002950 0.000007533 0.000007800 0.000006796 0.000000628 0.000014304 -0.000008719 0.000002635 0.000009276 -0.000002887 0.000004472 0.000003398 -0.000001497 -0.000005818 0.000003615 0.000002613 0.000000540 0.000006135 -0.000003026 -0.000007637 0.000001837 0.000009599 0.000009862 -0.000002187 -0.000002350 0.000005238 -0.000000161 0.000001108 0.000009464 0.000000078 -0.000006779 -0.000004659 -0.000021226 -0.000009189 -0.000007386 -0.000010005 0.000006332 -0.000002296 0.000002808 0.000003204 0.000004213 -0.000006493 0.000008147 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7375,1.455,1.3526;1.0488,.7381,2.0071;1.2241,1.2822,.4465;.9735,-.5415,3.6859;.0525,1.3614,-2.8037;.0682,2.2682,-3.1353;-1.7604,.9925,1.0169;-.2607,1.3026,1.2026;-.7904,1.2838,-2.3223;-2.3365,1.7367,1.2292;1.5133,-.4703,2.888;1.2145,-1.2031,2.2922;2.8044,-1.5993,-.7832;3.6911,-1.712,-.4153;2.8157,-2.0685,-1.6283;1.9306,1.0507,-.8343;2.2388,.1205,-.8639;1.2771,1.1478,-1.5666;.7234,-2.229,.9813;-.0255,-1.7495,.5903;1.4558,-2.0832,.3482;-2.2038,.2595,-.1474;-2.2879,1.1019,-1.3076;-1.2448,-.7552,-.4196;-3.4706,-.334,.0413; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7375,1.455,1.3526;1.0488,.7381,2.0071;1.2241,1.2822,.4465;.9735,-.5415,3.6859;.0525,1.3614,-2.8037;.0682,2.2682,-3.1353;-1.7604,.9925,1.0169;-.2607,1.3026,1.2026;-.7904,1.2838,-2.3223;-2.3365,1.7367,1.2292;1.5133,-.4703,2.888;1.2145,-1.2031,2.2922;2.8044,-1.5993,-.7832;3.6911,-1.7121,-.4153;2.8157,-2.0685,-1.6283;1.9306,1.0507,-.8343;2.2388,.1205,-.8639;1.2771,1.1478,-1.5667;.7234,-2.229,.9813;-.0255,-1.7495,.5903;1.4558,-2.0832,.3482;-2.2038,.2595,-.1474;-2.2879,1.1019,-1.3076;-1.2448,-.7552,-.4196;-3.4706,-.334,.0413; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF115 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 794.2610040956 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0245870286 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019435 0.000000 1.042933 1.662029 0.000000 3.079875 2.112136 3.725870 0.000000 4.213464 4.952326 3.455887 6.825257 0.000000 4.609880 5.454146 3.890757 7.432537 0.965647 0.000000 2.562432 2.989473 3.052348 4.117146 4.245000 4.712977 0.000000 1.020884 1.637319 1.666421 3.330244 4.018992 4.456261 1.542595 0.000000 3.983581 4.735458 3.424152 6.522374 0.973783 1.538553 3.489443 3.564537 0.000000 3.089337 3.614248 3.673855 4.709766 4.702361 5.011339 0.964736 2.120836 3.899789 0.000000 2.581877 1.565866 3.019258 0.965897 6.155069 6.772610 4.044477 3.021722 5.960807 4.737450 0.000000 2.859358 1.969019 3.095726 1.561501 5.821966 6.543842 3.911202 3.105175 5.612313 4.731018 0.990571 0.000000 4.261760 4.041229 3.508927 4.944089 4.518960 5.289284 5.549384 4.664698 4.858357 6.450384 4.052108 3.484647 0.000000 4.677570 4.342033 3.974210 5.057217 5.328216 6.030431 6.251811 5.227113 5.718003 7.136542 4.146924 3.704460 0.966580 0.000000 5.061581 4.920870 4.250297 5.828011 4.558619 5.350387 6.108022 5.370517 4.972282 7.013541 4.964607 4.322340 0.966629 1.537698 0.000000 2.523783 2.991458 1.480914 4.886984 2.739072 3.200895 4.129612 3.002369 3.110040 4.789185 4.042646 3.920075 2.790763 3.302653 3.338090 0.000000 2.991346 3.168706 2.023997 4.768657 3.175336 3.805728 4.504686 3.451939 3.557600 5.284600 3.866872 3.572432 1.812172 2.380856 2.389246 0.980373 0.000000 2.984586 3.604436 2.018353 5.525843 1.753752 2.275402 3.990674 3.171393 2.205471 4.606672 4.745334 4.519006 3.239276 3.915572 3.565889 0.986330 1.572943 0.000000 3.702680 3.156233 3.586832 3.197670 5.259969 6.131913 4.068031 3.672799 5.054217 5.015106 2.711512 1.735519 2.800119 3.320395 3.348655 3.938233 3.349854 4.266311 0.000000 3.381179 3.057767 3.282359 3.469913 4.604684 5.480040 3.272748 3.121800 4.274262 4.231167 3.046923 2.175491 3.149218 3.850441 3.618895 3.700911 3.277054 3.839762 0.971419 0.000000 3.747483 3.298093 3.374815 3.708069 4.875321 5.744089 4.500128 3.890996 4.849062 5.454273 3.009219 2.147527 1.825678 2.391115 2.399188 3.383000 2.634136 3.760037 0.979003 1.537572 0.000000 3.511506 3.930759 3.626251 5.042976 3.655259 4.257237 1.445552 2.585752 2.788716 2.023502 4.854217 4.447073 5.379791 6.221687 5.727895 4.265093 4.502248 3.862662 4.004462 3.053818 4.373427 0.000000 4.044078 4.717378 3.929869 6.186514 2.789765 3.201776 2.386186 3.232792 1.817958 2.615472 5.875730 5.526212 5.788176 6.668051 6.016732 4.245234 4.653098 3.574662 5.040064 4.105041 5.186686 1.436245 0.000000 3.457603 3.657786 3.316143 4.671343 3.441935 4.270806 2.320312 2.798953 2.825641 3.181123 4.316032 3.688176 4.152227 5.027810 4.435512 3.676421 3.619409 3.361124 2.829925 1.869559 3.105834 1.422490 2.307711 0.000000 4.756951 5.043763 4.981706 5.751277 4.835334 5.420785 2.374141 3.785574 3.922649 2.642961 5.741249 5.270016 6.454227 7.307402 6.731587 5.644194 5.798636 5.227054 4.697323 3.764859 5.236742 1.411620 2.297900 2.311724 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-.5134,1.9262;1.4033,-1.1931,1.5703;.9941,.4174,1.5355;2.1555,-3.0817,.9969;-.9525,2.9428,.2027;-1.2964,3.5001,.9124;-1.5092,-1.208,.8964;-.1775,-.7677,1.5385;-1.5772,2.1982,.1421;-2.2056,-1.388,1.5394;2.4214,-2.1607,.8781;2.2115,-1.9371,-.0638;2.9872,1.2542,-1.2285;3.9306,1.2002,-1.0254;2.9178,1.8824,-1.9599;1.3777,1.743,.9984;1.9317,1.6146,.1998;.5579,2.1996,.6945;1.7264,-1.2227,-1.5692;.7934,-.9971,-1.4196;2.1897,-.3615,-1.5228;-2.0001,-.5258,-.2796;-2.6323,.7205,.0519;-.8869,-.2357,-1.1163;-2.9356,-1.3003,-.9992; 0.7639575 0.5000789 0.4160400 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.23D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074787925914 -860.074787926 1 8.572850618803e+02 -3.628963896352e+03 1.117356255476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT71.800S Tue Apr 25 08:15:45 2023 -24.64567 -24.64383 -24.63689 -19.16985 -19.14794 -19.13355 -19.13185 -19.12656 -19.12449 -19.12150 -6.85469 -1.19676 -1.15511 -1.14991 -1.07477 -1.03695 -1.02496 -1.02219 -1.01093 -1.00691 -1.00493 -0.57867 -0.57200 -0.56791 -0.54905 -0.54355 -0.54002 -0.53958 -0.53491 -0.52095 -0.49980 -0.49494 -0.44345 -0.43860 -0.42580 -0.41928 -0.41213 -0.40898 -0.40590 -0.39606 -0.39129 -0.38502 -0.37968 -0.36856 -0.36109 -0.34228 -0.33664 -0.33123 -0.32852 -0.32544 -0.32199 -0.00435 0.01860 0.02538 0.03231 0.04999 0.06876 0.08146 0.09106 0.10051 0.11264 0.12064 0.12660 0.13724 0.13864 0.13999 0.14932 0.15671 0.16005 0.16593 0.17063 0.18000 0.18157 0.19657 0.19867 0.21129 0.21379 0.22336 0.22642 0.23005 0.24153 0.24585 0.24916 0.25836 0.26095 0.26481 0.27167 0.27380 0.27931 0.28553 0.28670 0.29284 0.29594 0.30229 0.30814 0.31490 0.32178 0.32758 0.33193 0.34177 0.35263 0.37332 0.37869 0.38005 0.40492 0.42071 0.43592 0.44211 0.45313 0.47877 0.48342 0.49328 0.50413 0.51194 0.52677 0.53234 0.54749 0.55575 0.55862 0.57288 0.58584 0.59910 0.60282 0.61357 0.62828 0.64181 0.66106 0.67250 0.67897 0.70603 0.77410 0.92478 0.94447 0.95469 0.96981 0.97587 0.98565 0.99042 1.00122 1.01310 1.01949 1.03388 1.05148 1.06681 1.07173 1.08488 1.08980 1.09298 1.10371 1.11359 1.12046 1.13336 1.16281 1.17916 1.20604 1.22634 1.24253 1.26325 1.27260 1.27646 1.28059 1.30080 1.30790 1.32939 1.33239 1.34699 1.36386 1.36939 1.37961 1.39303 1.39648 1.40076 1.40889 1.42109 1.43209 1.44994 1.45868 1.46411 1.47182 1.48831 1.50212 1.51516 1.54549 1.56225 1.57428 1.58740 1.59768 1.61060 1.62842 1.64846 1.66845 1.67171 1.70344 1.72432 1.73631 1.76175 1.79626 1.81715 1.88114 1.88457 1.95070 1.97393 2.01101 2.01966 2.02481 2.05130 2.09845 2.11075 2.14028 2.20778 2.21717 2.25143 2.26376 2.27707 2.29347 2.30100 2.37417 2.38620 2.39168 2.45027 2.47852 2.56690 2.58258 2.60612 2.61346 2.65505 2.69508 2.70554 2.73493 2.75178 2.76410 2.78373 2.83502 2.85113 2.91212 3.08655 3.09028 3.09372 3.10878 3.11200 3.12550 3.12760 3.14038 3.15369 3.17275 3.17663 3.20888 3.23857 3.28225 3.28816 3.30024 3.30933 3.31474 3.33039 3.34810 3.51589 3.53013 3.67647 3.68542 3.69433 3.72337 3.74981 3.78394 3.80111 3.80757 3.82451 3.83950 3.84463 3.86079 3.87456 3.88994 3.90088 3.90966 3.91072 3.92975 3.94028 3.94991 3.95516 3.96704 4.09535 4.21370 4.24180 4.36746 4.63917 4.67330 4.96963 4.99156 5.00019 5.01285 5.04312 5.05281 5.13523 5.30247 5.37447 5.38667 5.40553 5.43379 5.45455 5.54580 5.60462 5.64269 5.64818 5.69088 5.74288 5.75492 5.78570 6.30486 6.34570 6.35467 6.39230 6.42148 6.44559 6.48915 6.62157 6.67251 14.54756 49.85596 49.86784 49.88783 49.91417 49.93149 49.93729 49.95990 66.83112 66.84566 66.85661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.694454 0.491538 0.508458 0.325006 -0.700170 0.325204 -0.813851 0.517243 0.348806 0.333218 -0.718759 0.393843 -0.649644 0.325286 0.333554 -0.805789 0.420345 0.435838 -0.662091 0.293564 0.382233 0.992017 -0.453538 -0.463979 -0.463878 -0.00000 8.0919 2.5278 3.4592 9.1562 -65.0200 -58.2281 -69.7170 3.4679 -21.2220 -11.2170 -0.6983 6.0936 -5.3953 3.4679 -21.2220 -11.2170 110.2990 -5.5880 -3.4802 13.9950 53.3097 -8.2652 -2.7306 17.7119 25.3031 -25.9793 -1511.0786 -826.1274 -576.5664 148.8832 -218.7763 -89.4155 -8.3267 -53.5405 -58.0520 -398.8237 -340.5647 -228.0341 -100.7704 -71.0738 40.6974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF115 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0747879 RMSD=2.322e-09 Dipole=3.5310757,0.5663103,0.4329251 Quadrupole=-5.1753977,0.8868784,4.2885193,-15.0971879,-9.3303446,2.3715736 PG=C01 [X(B1F3H14O7)] 0 0.7374930955 1.4549886183 1.3526349191 0 1.0488139685 0.7380865925 2.0071414564 0 1.2241408118 1.2822186758 0.4465254321 0 0.9735452947 -0.5414647391 3.6858910469 0 0.0524681602 1.3613618431 -2.8037165208 0 0.0681501503 2.268151256 -3.1353198487 0 -1.7604069245 0.9925300479 1.0169474902 0 -0.26073838 1.3025620742 1.2026207942 0 -0.7904228331 1.2837828917 -2.3222913111 0 -2.33649327 1.7367078076 1.2291707376 0 1.5132630999 -0.4703342129 2.8880175997 0 1.2145462452 -1.2031284893 2.2921894117 0 2.8044123421 -1.5992800783 -0.7832214904 0 3.6911021857 -1.7120499242 -0.4153354102 0 2.8157339946 -2.0684636267 -1.6282719659 0 1.9305695327 1.0506541604 -0.8342719674 0 2.2388437108 0.120483245 -0.8639373761 0 1.277091906 1.147798815 -1.5666497966 0 0.7234143991 -2.2289977601 0.9813093515 0 -0.0255090571 -1.7495447406 0.590292446 0 1.4557690688 -2.0832014326 0.3481847442 0 -2.2038451045 0.2595492298 -0.1474069074 0 -2.2878790212 1.1019301577 -1.3076362095 0 -1.2448126771 -0.7551777773 -0.4195516448 0 -3.4706437978 -0.3339966527 0.0412616806 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7375,1.455,1.3526;1.0488,.7381,2.0071;1.2241,1.2822,.4465;.9735,-.5415,3.6859;.0525,1.3614,-2.8037;.0682,2.2682,-3.1353;-1.7604,.9925,1.0169;-.2607,1.3026,1.2026;-.7904,1.2838,-2.3223;-2.3365,1.7367,1.2292;1.5133,-.4703,2.888;1.2145,-1.2031,2.2922;2.8044,-1.5993,-.7832;3.6911,-1.7121,-.4153;2.8157,-2.0685,-1.6283;1.9306,1.0507,-.8343;2.2388,.1205,-.8639;1.2771,1.1478,-1.5667;.7234,-2.229,.9813;-.0255,-1.7495,.5903;1.4558,-2.0832,.3482;-2.2038,.2595,-.1474;-2.2879,1.1019,-1.3076;-1.2448,-.7552,-.4196;-3.4706,-.334,.0413; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF115 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 794.2610040956 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0245870286 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019435 0.000000 1.042933 1.662029 0.000000 3.079875 2.112136 3.725870 0.000000 4.213464 4.952326 3.455887 6.825257 0.000000 4.609880 5.454146 3.890757 7.432537 0.965647 0.000000 2.562432 2.989473 3.052348 4.117146 4.245000 4.712977 0.000000 1.020884 1.637319 1.666421 3.330244 4.018992 4.456261 1.542595 0.000000 3.983581 4.735458 3.424152 6.522374 0.973783 1.538553 3.489443 3.564537 0.000000 3.089337 3.614248 3.673855 4.709766 4.702361 5.011339 0.964736 2.120836 3.899789 0.000000 2.581877 1.565866 3.019258 0.965897 6.155069 6.772610 4.044477 3.021722 5.960807 4.737450 0.000000 2.859358 1.969019 3.095726 1.561501 5.821966 6.543842 3.911202 3.105175 5.612313 4.731018 0.990571 0.000000 4.261760 4.041229 3.508927 4.944089 4.518960 5.289284 5.549384 4.664698 4.858357 6.450384 4.052108 3.484647 0.000000 4.677570 4.342033 3.974210 5.057217 5.328216 6.030431 6.251811 5.227113 5.718003 7.136542 4.146924 3.704460 0.966580 0.000000 5.061581 4.920870 4.250297 5.828011 4.558619 5.350387 6.108022 5.370517 4.972282 7.013541 4.964607 4.322340 0.966629 1.537698 0.000000 2.523783 2.991458 1.480914 4.886984 2.739072 3.200895 4.129612 3.002369 3.110040 4.789185 4.042646 3.920075 2.790763 3.302653 3.338090 0.000000 2.991346 3.168706 2.023997 4.768657 3.175336 3.805728 4.504686 3.451939 3.557600 5.284600 3.866872 3.572432 1.812172 2.380856 2.389246 0.980373 0.000000 2.984586 3.604436 2.018353 5.525843 1.753752 2.275402 3.990674 3.171393 2.205471 4.606672 4.745334 4.519006 3.239276 3.915572 3.565889 0.986330 1.572943 0.000000 3.702680 3.156233 3.586832 3.197670 5.259969 6.131913 4.068031 3.672799 5.054217 5.015106 2.711512 1.735519 2.800119 3.320395 3.348655 3.938233 3.349854 4.266311 0.000000 3.381179 3.057767 3.282359 3.469913 4.604684 5.480040 3.272748 3.121800 4.274262 4.231167 3.046923 2.175491 3.149218 3.850441 3.618895 3.700911 3.277054 3.839762 0.971419 0.000000 3.747483 3.298093 3.374815 3.708069 4.875321 5.744089 4.500128 3.890996 4.849062 5.454273 3.009219 2.147527 1.825678 2.391115 2.399188 3.383000 2.634136 3.760037 0.979003 1.537572 0.000000 3.511506 3.930759 3.626251 5.042976 3.655259 4.257237 1.445552 2.585752 2.788716 2.023502 4.854217 4.447073 5.379791 6.221687 5.727895 4.265093 4.502248 3.862662 4.004462 3.053818 4.373427 0.000000 4.044078 4.717378 3.929869 6.186514 2.789765 3.201776 2.386186 3.232792 1.817958 2.615472 5.875730 5.526212 5.788176 6.668051 6.016732 4.245234 4.653098 3.574662 5.040064 4.105041 5.186686 1.436245 0.000000 3.457603 3.657786 3.316143 4.671343 3.441935 4.270806 2.320312 2.798953 2.825641 3.181123 4.316032 3.688176 4.152227 5.027810 4.435512 3.676421 3.619409 3.361124 2.829925 1.869559 3.105834 1.422490 2.307711 0.000000 4.756951 5.043763 4.981706 5.751277 4.835334 5.420785 2.374141 3.785574 3.922649 2.642961 5.741249 5.270016 6.454227 7.307402 6.731587 5.644194 5.798636 5.227054 4.697323 3.764859 5.236742 1.411620 2.297900 2.311724 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-.5134,1.9262;1.4033,-1.1931,1.5703;.9941,.4174,1.5355;2.1555,-3.0817,.9969;-.9525,2.9428,.2027;-1.2964,3.5001,.9124;-1.5092,-1.208,.8964;-.1775,-.7677,1.5385;-1.5772,2.1982,.1421;-2.2056,-1.388,1.5394;2.4214,-2.1607,.8781;2.2115,-1.9371,-.0638;2.9872,1.2542,-1.2285;3.9306,1.2002,-1.0254;2.9178,1.8824,-1.9599;1.3777,1.743,.9984;1.9317,1.6146,.1998;.5579,2.1996,.6945;1.7264,-1.2227,-1.5692;.7934,-.9971,-1.4196;2.1897,-.3615,-1.5228;-2.0001,-.5258,-.2796;-2.6323,.7205,.0519;-.8869,-.2357,-1.1163;-2.9356,-1.3003,-.9992; 0.7639575 0.5000789 0.4160400 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 326 RedAO= T EigKep= 1.23D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.074787925913 -860.074787926 1 8.572850618803e+02 -3.628963896352e+03 1.117356255476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8217 158.51 0.0371 0.000 50 52 0.56585 50 53 -0.15859 51 52 0.36533 -859.787345522 2 Singlet-A 7.8381 158.18 0.0304 0.000 50 52 -0.36678 51 52 0.55951 51 53 0.16767 3 Singlet-A 7.9829 155.31 0.0382 0.000 48 52 -0.19646 48 54 -0.11795 49 52 0.62853 49 54 0.17711 4 Singlet-A 8.0753 153.53 0.0410 0.000 48 52 0.63465 48 53 0.10484 49 52 0.21400 5 Singlet-A 8.2530 150.23 0.0377 0.000 47 52 0.65479 47 53 0.11244 47 54 -0.12208 6 Singlet-A 8.3376 148.71 0.1133 0.000 46 52 0.59764 46 53 0.30871 46 56 0.12450 7 Singlet-A 8.5961 144.23 0.0066 0.000 50 53 0.19560 51 52 -0.16147 51 53 0.63625 8 Singlet-A 8.6169 143.89 0.0057 0.000 50 52 0.16010 50 53 0.61875 50 55 -0.10161 50 56 -0.10175 51 53 -0.20623 9 Singlet-A 8.7808 141.20 0.0104 0.000 50 54 0.13338 51 52 0.10425 51 54 0.64227 51 56 0.12632 10 Singlet-A 8.7861 141.11 0.0105 0.000 45 52 -0.17270 46 52 0.10545 48 52 -0.13209 48 53 0.19842 49 53 0.57055 49 54 -0.15755 51 54 0.11568 11 Singlet-A 8.8106 140.72 0.0100 0.000 45 52 -0.25610 50 54 0.62329 51 54 -0.10020 12 Singlet-A 8.8207 140.56 0.0617 0.000 45 52 0.37794 48 53 0.10425 48 54 -0.20327 49 52 -0.16866 49 53 0.24898 49 54 0.36927 50 54 0.14551 51 54 -0.12266 13 Singlet-A 8.8516 140.07 0.0041 0.000 45 52 0.41186 48 53 -0.27771 48 54 0.17194 49 52 0.11681 49 53 0.12714 49 54 -0.33194 50 54 0.16991 50 55 -0.10422 14 Singlet-A 8.8970 139.36 0.0033 0.000 45 52 0.20688 48 52 -0.10184 48 53 0.57243 49 53 -0.21715 49 54 -0.20462 15 Singlet-A 8.9634 138.32 0.0025 0.000 45 52 0.10044 50 54 0.15414 50 55 0.64457 51 55 0.13135 16 Singlet-A 8.9983 137.79 0.0044 0.000 46 53 0.10085 47 52 -0.18450 47 53 0.23559 47 54 -0.12681 48 54 0.49782 49 54 0.24764 51 55 0.14669 17 Singlet-A 9.0171 137.50 0.0110 0.000 46 52 -0.28857 46 53 0.44106 46 56 0.19802 47 53 0.29215 48 54 -0.21298 49 54 -0.11237 51 55 -0.10696 18 Singlet-A 9.0351 137.23 0.0019 0.000 47 54 -0.12658 48 54 -0.20779 49 54 -0.13668 50 55 -0.11555 51 55 0.61361 19 Singlet-A 9.0549 136.93 0.0072 0.000 44 52 0.67700 44 53 -0.12251 20 Singlet-A 9.0657 136.76 0.0105 0.000 46 52 0.16506 46 53 -0.30527 46 56 -0.10092 47 53 0.47566 47 54 -0.19772 48 54 -0.12334 51 55 -0.17986 PT3155S Tue Apr 25 08:22:21 2023 -24.64567 -24.64383 -24.63689 -19.16985 -19.14794 -19.13355 -19.13185 -19.12656 -19.12449 -19.12150 -6.85469 -1.19676 -1.15511 -1.14991 -1.07477 -1.03695 -1.02496 -1.02219 -1.01093 -1.00691 -1.00493 -0.57867 -0.57200 -0.56791 -0.54905 -0.54355 -0.54002 -0.53958 -0.53491 -0.52095 -0.49980 -0.49494 -0.44345 -0.43860 -0.42580 -0.41928 -0.41213 -0.40898 -0.40590 -0.39606 -0.39129 -0.38502 -0.37968 -0.36856 -0.36109 -0.34228 -0.33664 -0.33123 -0.32852 -0.32544 -0.32199 -0.00435 0.01860 0.02538 0.03231 0.04999 0.06876 0.08146 0.09106 0.10051 0.11264 0.12064 0.12660 0.13724 0.13864 0.13999 0.14932 0.15671 0.16005 0.16593 0.17063 0.18000 0.18157 0.19657 0.19867 0.21129 0.21379 0.22336 0.22642 0.23005 0.24153 0.24585 0.24916 0.25836 0.26095 0.26481 0.27167 0.27380 0.27931 0.28553 0.28670 0.29284 0.29594 0.30229 0.30814 0.31490 0.32178 0.32758 0.33193 0.34177 0.35263 0.37332 0.37869 0.38005 0.40492 0.42071 0.43592 0.44211 0.45313 0.47877 0.48342 0.49328 0.50413 0.51194 0.52677 0.53234 0.54749 0.55575 0.55862 0.57288 0.58584 0.59910 0.60282 0.61357 0.62828 0.64181 0.66106 0.67250 0.67897 0.70603 0.77410 0.92478 0.94447 0.95469 0.96981 0.97587 0.98565 0.99042 1.00122 1.01310 1.01949 1.03388 1.05148 1.06681 1.07173 1.08488 1.08980 1.09298 1.10371 1.11359 1.12046 1.13336 1.16281 1.17916 1.20604 1.22634 1.24253 1.26325 1.27260 1.27646 1.28059 1.30080 1.30790 1.32939 1.33239 1.34699 1.36386 1.36939 1.37961 1.39303 1.39648 1.40076 1.40889 1.42109 1.43209 1.44994 1.45868 1.46411 1.47182 1.48831 1.50212 1.51516 1.54549 1.56225 1.57428 1.58740 1.59768 1.61060 1.62842 1.64846 1.66845 1.67171 1.70344 1.72432 1.73631 1.76175 1.79626 1.81715 1.88114 1.88457 1.95070 1.97393 2.01101 2.01966 2.02481 2.05130 2.09845 2.11075 2.14028 2.20778 2.21717 2.25143 2.26376 2.27707 2.29347 2.30100 2.37417 2.38620 2.39168 2.45027 2.47852 2.56690 2.58258 2.60612 2.61346 2.65505 2.69508 2.70554 2.73493 2.75178 2.76410 2.78373 2.83502 2.85113 2.91212 3.08655 3.09028 3.09372 3.10878 3.11200 3.12550 3.12760 3.14038 3.15369 3.17275 3.17663 3.20888 3.23857 3.28225 3.28816 3.30024 3.30933 3.31474 3.33039 3.34810 3.51589 3.53013 3.67647 3.68542 3.69433 3.72337 3.74981 3.78394 3.80111 3.80757 3.82451 3.83950 3.84463 3.86079 3.87456 3.88994 3.90088 3.90966 3.91072 3.92975 3.94028 3.94991 3.95516 3.96704 4.09535 4.21370 4.24180 4.36746 4.63917 4.67330 4.96963 4.99156 5.00019 5.01285 5.04312 5.05281 5.13523 5.30247 5.37447 5.38667 5.40553 5.43379 5.45455 5.54580 5.60462 5.64269 5.64818 5.69088 5.74288 5.75492 5.78570 6.30486 6.34570 6.35467 6.39230 6.42148 6.44559 6.48915 6.62157 6.67251 14.54756 49.85596 49.86784 49.88783 49.91417 49.93149 49.93729 49.95990 66.83112 66.84566 66.85661 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.694454 0.491538 0.508458 0.325006 -0.700170 0.325204 -0.813851 0.517243 0.348806 0.333218 -0.718759 0.393843 -0.649644 0.325286 0.333554 -0.805789 0.420345 0.435838 -0.662091 0.293564 0.382233 0.992017 -0.453538 -0.463979 -0.463878 -0.00000 8.0919 2.5278 3.4592 9.1562 -65.0200 -58.2281 -69.7170 3.4679 -21.2220 -11.2170 -0.6983 6.0936 -5.3953 3.4679 -21.2220 -11.2170 110.2990 -5.5880 -3.4802 13.9950 53.3097 -8.2652 -2.7306 17.7119 25.3031 -25.9793 -1511.0786 -826.1274 -576.5664 148.8832 -218.7763 -89.4155 -8.3267 -53.5405 -58.0520 -398.8237 -340.5647 -228.0341 -100.7704 -71.0738 40.6974 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF115 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0747879 RMSD=2.322e-09 PG=C01 [X(B1F3H14O7)] 0 0.7374930955 1.4549886183 1.3526349191 0 1.0488139685 0.7380865925 2.0071414564 0 1.2241408118 1.2822186758 0.4465254321 0 0.9735452947 -0.5414647391 3.6858910469 0 0.0524681602 1.3613618431 -2.8037165208 0 0.0681501503 2.268151256 -3.1353198487 0 -1.7604069245 0.9925300479 1.0169474902 0 -0.26073838 1.3025620742 1.2026207942 0 -0.7904228331 1.2837828917 -2.3222913111 0 -2.33649327 1.7367078076 1.2291707376 0 1.5132630999 -0.4703342129 2.8880175997 0 1.2145462452 -1.2031284893 2.2921894117 0 2.8044123421 -1.5992800783 -0.7832214904 0 3.6911021857 -1.7120499242 -0.4153354102 0 2.8157339946 -2.0684636267 -1.6282719659 0 1.9305695327 1.0506541604 -0.8342719674 0 2.2388437108 0.120483245 -0.8639373761 0 1.277091906 1.147798815 -1.5666497966 0 0.7234143991 -2.2289977601 0.9813093515 0 -0.0255090571 -1.7495447406 0.590292446 0 1.4557690688 -2.0832014326 0.3481847442 0 -2.2038451045 0.2595492298 -0.1474069074 0 -2.2878790212 1.1019301577 -1.3076362095 0 -1.2448126771 -0.7551777773 -0.4195516448 0 -3.4706437978 -0.3339966527 0.0412616806 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7375,1.455,1.3526;1.0488,.7381,2.0071;1.2241,1.2822,.4465;.9735,-.5415,3.6859;.0525,1.3614,-2.8037;.0682,2.2682,-3.1353;-1.7604,.9925,1.0169;-.2607,1.3026,1.2026;-.7904,1.2838,-2.3223;-2.3365,1.7367,1.2292;1.5133,-.4703,2.888;1.2145,-1.2031,2.2922;2.8044,-1.5993,-.7832;3.6911,-1.7121,-.4153;2.8157,-2.0685,-1.6283;1.9306,1.0507,-.8343;2.2388,.1205,-.8639;1.2771,1.1478,-1.5667;.7234,-2.229,.9813;-.0255,-1.7495,.5903;1.4558,-2.0832,.3482;-2.2038,.2595,-.1474;-2.2879,1.1019,-1.3076;-1.2448,-.7552,-.4196;-3.4706,-.334,.0413; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF115 water 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 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 794.2610040956 25 25 25 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0245870286 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019435 0.000000 1.042933 1.662029 0.000000 3.079875 2.112136 3.725870 0.000000 4.213464 4.952326 3.455887 6.825257 0.000000 4.609880 5.454146 3.890757 7.432537 0.965647 0.000000 2.562432 2.989473 3.052348 4.117146 4.245000 4.712977 0.000000 1.020884 1.637319 1.666421 3.330244 4.018992 4.456261 1.542595 0.000000 3.983581 4.735458 3.424152 6.522374 0.973783 1.538553 3.489443 3.564537 0.000000 3.089337 3.614248 3.673855 4.709766 4.702361 5.011339 0.964736 2.120836 3.899789 0.000000 2.581877 1.565866 3.019258 0.965897 6.155069 6.772610 4.044477 3.021722 5.960807 4.737450 0.000000 2.859358 1.969019 3.095726 1.561501 5.821966 6.543842 3.911202 3.105175 5.612313 4.731018 0.990571 0.000000 4.261760 4.041229 3.508927 4.944089 4.518960 5.289284 5.549384 4.664698 4.858357 6.450384 4.052108 3.484647 0.000000 4.677570 4.342033 3.974210 5.057217 5.328216 6.030431 6.251811 5.227113 5.718003 7.136542 4.146924 3.704460 0.966580 0.000000 5.061581 4.920870 4.250297 5.828011 4.558619 5.350387 6.108022 5.370517 4.972282 7.013541 4.964607 4.322340 0.966629 1.537698 0.000000 2.523783 2.991458 1.480914 4.886984 2.739072 3.200895 4.129612 3.002369 3.110040 4.789185 4.042646 3.920075 2.790763 3.302653 3.338090 0.000000 2.991346 3.168706 2.023997 4.768657 3.175336 3.805728 4.504686 3.451939 3.557600 5.284600 3.866872 3.572432 1.812172 2.380856 2.389246 0.980373 0.000000 2.984586 3.604436 2.018353 5.525843 1.753752 2.275402 3.990674 3.171393 2.205471 4.606672 4.745334 4.519006 3.239276 3.915572 3.565889 0.986330 1.572943 0.000000 3.702680 3.156233 3.586832 3.197670 5.259969 6.131913 4.068031 3.672799 5.054217 5.015106 2.711512 1.735519 2.800119 3.320395 3.348655 3.938233 3.349854 4.266311 0.000000 3.381179 3.057767 3.282359 3.469913 4.604684 5.480040 3.272748 3.121800 4.274262 4.231167 3.046923 2.175491 3.149218 3.850441 3.618895 3.700911 3.277054 3.839762 0.971419 0.000000 3.747483 3.298093 3.374815 3.708069 4.875321 5.744089 4.500128 3.890996 4.849062 5.454273 3.009219 2.147527 1.825678 2.391115 2.399188 3.383000 2.634136 3.760037 0.979003 1.537572 0.000000 3.511506 3.930759 3.626251 5.042976 3.655259 4.257237 1.445552 2.585752 2.788716 2.023502 4.854217 4.447073 5.379791 6.221687 5.727895 4.265093 4.502248 3.862662 4.004462 3.053818 4.373427 0.000000 4.044078 4.717378 3.929869 6.186514 2.789765 3.201776 2.386186 3.232792 1.817958 2.615472 5.875730 5.526212 5.788176 6.668051 6.016732 4.245234 4.653098 3.574662 5.040064 4.105041 5.186686 1.436245 0.000000 3.457603 3.657786 3.316143 4.671343 3.441935 4.270806 2.320312 2.798953 2.825641 3.181123 4.316032 3.688176 4.152227 5.027810 4.435512 3.676421 3.619409 3.361124 2.829925 1.869559 3.105834 1.422490 2.307711 0.000000 4.756951 5.043763 4.981706 5.751277 4.835334 5.420785 2.374141 3.785574 3.922649 2.642961 5.741249 5.270016 6.454227 7.307402 6.731587 5.644194 5.798636 5.227054 4.697323 3.764859 5.236742 1.411620 2.297900 2.311724 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.732,-.5134,1.9262;1.4033,-1.1931,1.5703;.9941,.4174,1.5355;2.1555,-3.0817,.9969;-.9525,2.9428,.2027;-1.2964,3.5001,.9124;-1.5092,-1.208,.8964;-.1775,-.7677,1.5385;-1.5772,2.1982,.1421;-2.2056,-1.388,1.5394;2.4214,-2.1607,.8781;2.2115,-1.9371,-.0638;2.9872,1.2542,-1.2285;3.9306,1.2002,-1.0254;2.9178,1.8824,-1.9599;1.3777,1.743,.9984;1.9317,1.6146,.1998;.5579,2.1996,.6945;1.7264,-1.2227,-1.5692;.7934,-.9971,-1.4196;2.1897,-.3615,-1.5228;-2.0001,-.5258,-.2796;-2.6323,.7205,.0519;-.8869,-.2357,-1.1163;-2.9356,-1.3003,-.9992; 0.7639575 0.5000789 0.4160400 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 5.42D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 611 611 611 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.080255575528 -860.114858513618 -0.034602938090 -860.115013512429 -0.000154998811 -860.115164515496 -0.000151003067 -860.115172241885 -0.000007726389 -860.115173100006 -0.000000858121 -860.115173116876 -0.000000016870 -860.115173124823 -0.000000007947 -860.115173124883 -0.000000000060 -860.115173124932 -0.000000000049 -860.115173125 10 8.571688684990e+02 -3.629193928630e+03 1.117662095936e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1487.600S Tue Apr 25 08:25:28 2023 -24.64378 -24.64199 -24.63511 -19.16922 -19.14762 -19.13325 -19.13152 -19.12639 -19.12271 -19.12134 -6.84448 -1.19309 -1.15222 -1.14695 -1.07366 -1.03612 -1.02386 -1.02099 -1.00889 -1.00540 -1.00372 -0.57558 -0.57042 -0.56677 -0.54809 -0.54180 -0.53888 -0.53833 -0.53321 -0.51863 -0.49690 -0.49214 -0.44255 -0.43842 -0.42520 -0.41811 -0.41112 -0.40861 -0.40590 -0.39576 -0.39073 -0.38455 -0.37928 -0.36780 -0.36004 -0.34259 -0.33678 -0.33131 -0.32874 -0.32494 -0.32220 -0.00485 0.01782 0.02445 0.03155 0.04870 0.06672 0.07936 0.08905 0.09888 0.11017 0.11834 0.12398 0.13380 0.13553 0.13798 0.14644 0.15310 0.15680 0.16360 0.16561 0.17501 0.17879 0.19352 0.19642 0.20508 0.21089 0.21702 0.22160 0.22441 0.23323 0.23683 0.24048 0.24589 0.25453 0.25740 0.26211 0.26636 0.27475 0.27641 0.28312 0.28565 0.28716 0.29279 0.29567 0.31169 0.31449 0.31626 0.31893 0.32686 0.34213 0.36265 0.36804 0.37359 0.39695 0.40445 0.41360 0.42114 0.42575 0.43565 0.45233 0.46060 0.46926 0.48061 0.49332 0.49812 0.50262 0.51656 0.52268 0.52681 0.53551 0.53898 0.54442 0.55536 0.56432 0.57380 0.58403 0.59481 0.60252 0.61500 0.62322 0.62434 0.64258 0.65330 0.65486 0.66323 0.67181 0.68636 0.68990 0.70206 0.70417 0.72626 0.73809 0.74718 0.75769 0.76287 0.79045 0.80245 0.81473 0.82898 0.84335 0.85104 0.86717 0.87425 0.87866 0.88380 0.90472 0.91321 0.92652 0.92802 0.93877 0.94583 0.95651 0.96114 0.98610 0.99329 0.99894 1.00212 1.01156 1.01719 1.02364 1.02892 1.03672 1.04346 1.05491 1.06818 1.07574 1.08016 1.08370 1.09286 1.10032 1.11535 1.11870 1.13495 1.14857 1.14998 1.15383 1.16698 1.17425 1.17755 1.19311 1.19578 1.19862 1.20721 1.21403 1.22836 1.23324 1.25063 1.25910 1.26713 1.28139 1.28782 1.30912 1.31486 1.32383 1.33484 1.34150 1.35446 1.35910 1.36422 1.36679 1.38204 1.39671 1.40621 1.41059 1.43104 1.43446 1.44648 1.45000 1.45586 1.46361 1.47694 1.49689 1.50801 1.51681 1.53056 1.53719 1.54903 1.55602 1.56814 1.58179 1.58778 1.59766 1.60684 1.61967 1.63925 1.64844 1.65209 1.66581 1.67841 1.70551 1.71554 1.73233 1.74242 1.75185 1.78110 1.79067 1.80398 1.82670 1.84479 1.86830 1.87300 1.91197 1.93491 1.94115 1.97477 1.99937 2.01795 2.04896 2.07870 2.10909 2.13561 2.19452 2.21305 2.24064 2.24822 2.25814 2.30701 2.32656 2.35094 2.35700 2.37060 2.39269 2.49831 2.56957 2.61911 2.67528 2.71261 2.71716 2.73648 2.74498 2.75081 2.77106 2.78791 2.81117 2.81894 2.83931 2.85021 2.88251 2.89657 2.92699 2.95235 2.98160 2.99666 3.01256 3.12556 3.13379 3.15573 3.16992 3.18348 3.21092 3.22403 3.24345 3.26811 3.27913 3.28400 3.32026 3.32723 3.33228 3.34429 3.36102 3.37123 3.38595 3.41274 3.43256 3.43469 3.45171 3.46421 3.47098 3.48131 3.49404 3.51064 3.51504 3.53663 3.54397 3.55688 3.60039 3.62305 3.64149 3.65015 3.72105 3.74282 3.76554 3.82317 3.88333 3.89703 3.94103 3.96447 3.98126 4.02063 4.03251 4.05260 4.05824 4.08179 4.10327 4.11484 4.12576 4.15586 4.17872 4.21145 4.21715 4.23313 4.25880 4.27405 4.30781 4.33443 4.34624 4.34750 4.40605 4.45503 4.56080 4.62872 4.63616 4.65030 4.65527 4.66626 4.66841 4.67814 4.69078 4.70931 4.71831 4.73463 4.74953 4.75481 4.75967 4.77529 4.80501 4.84028 4.85603 4.86607 4.87439 4.90020 4.90592 4.91467 4.95656 4.96044 4.98773 5.00165 5.03468 5.04479 5.05802 5.06731 5.07516 5.08825 5.09702 5.10819 5.13994 5.16146 5.16929 5.17910 5.19135 5.20878 5.22127 5.22939 5.25526 5.27889 5.28971 5.29940 5.32171 5.32877 5.33807 5.34608 5.35989 5.38025 5.38683 5.41524 5.42393 5.43761 5.45508 5.46754 5.47858 5.48151 5.49263 5.49354 5.53293 5.54049 5.56398 5.56947 5.57645 5.59207 5.59392 5.60196 5.61096 5.62873 5.63558 5.67368 5.67769 5.72201 5.73582 5.76050 5.76675 5.77999 5.82636 5.86097 5.88640 5.90901 5.92602 5.95583 5.95695 6.09809 6.39056 6.44446 6.48259 6.48966 6.53522 6.58158 6.64843 6.65543 6.65775 6.67365 6.70188 6.70608 6.72860 6.73142 6.74358 6.78301 6.81587 6.86648 6.87243 6.92103 6.93501 6.94561 6.96730 6.97613 6.98356 7.00018 7.01255 7.02308 7.04558 7.05699 7.09643 7.11579 7.13426 7.14662 7.17418 7.22275 7.32906 7.36201 7.39063 7.42608 7.45363 7.64758 8.04351 8.07504 14.37047 14.37859 14.38518 14.38796 14.39161 14.40417 14.40994 14.41911 14.42022 14.42678 14.43090 14.43673 14.44409 14.45079 14.46028 14.46674 14.47159 14.48260 14.50124 14.51496 14.54593 14.65090 14.66657 14.67265 14.67840 14.69329 14.70165 14.84311 14.89343 14.98618 15.04198 15.04327 15.06077 15.07525 15.08993 16.00064 19.33367 19.35362 19.36660 19.37111 19.38356 19.39220 19.39389 19.42771 19.44920 19.46927 19.53964 19.56004 19.57455 19.62743 19.66232 49.98154 50.00242 50.01512 50.04057 50.06064 50.07548 50.16922 66.98467 67.05842 67.07559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.932853 0.593574 0.644348 0.291268 -0.747042 0.301446 -1.055257 0.698866 0.404318 0.306633 -0.808523 0.494456 -0.604514 0.291437 0.295270 -0.941120 0.483074 0.496221 -0.807401 0.355964 0.452024 1.269852 -0.510908 -0.446230 -0.524905 -0.00000 8.2322 2.5183 3.4808 9.2858 -64.4008 -57.8265 -68.9515 3.3041 -20.5916 -11.0445 -0.6746 5.8998 -5.2252 3.3041 -20.5916 -11.0445 110.5743 -4.6836 -2.5392 14.5105 51.6255 -7.3719 -1.7687 17.2149 24.6395 -25.2558 -1501.9065 -822.6807 -571.0629 144.1659 -212.6428 -88.0931 -8.3747 -51.5366 -56.3551 -398.6380 -338.1912 -225.6706 -99.3147 -69.2428 39.1720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF115 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1151731 RMSD=2.619e-09 Dipole=3.5820648,0.5564689,0.4537264 Quadrupole=-5.065518,0.8123869,4.2531311,-14.7002236,-9.0102528,2.3756441 PG=C01 [X(B1F3H14O7)] 0 0.7374930955 1.4549886183 1.3526349191 0 1.0488139685 0.7380865925 2.0071414564 0 1.2241408118 1.2822186758 0.4465254321 0 0.9735452947 -0.5414647391 3.6858910469 0 0.0524681602 1.3613618431 -2.8037165208 0 0.0681501503 2.268151256 -3.1353198487 0 -1.7604069245 0.9925300479 1.0169474902 0 -0.26073838 1.3025620742 1.2026207942 0 -0.7904228331 1.2837828917 -2.3222913111 0 -2.33649327 1.7367078076 1.2291707376 0 1.5132630999 -0.4703342129 2.8880175997 0 1.2145462452 -1.2031284893 2.2921894117 0 2.8044123421 -1.5992800783 -0.7832214904 0 3.6911021857 -1.7120499242 -0.4153354102 0 2.8157339946 -2.0684636267 -1.6282719659 0 1.9305695327 1.0506541604 -0.8342719674 0 2.2388437108 0.120483245 -0.8639373761 0 1.277091906 1.147798815 -1.5666497966 0 0.7234143991 -2.2289977601 0.9813093515 0 -0.0255090571 -1.7495447406 0.590292446 0 1.4557690688 -2.0832014326 0.3481847442 0 -2.2038451045 0.2595492298 -0.1474069074 0 -2.2878790212 1.1019301577 -1.3076362095 0 -1.2448126771 -0.7551777773 -0.4195516448 0 -3.4706437978 -0.3339966527 0.0412616806