Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF62 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:1.3512,1.1129,1.0863;1.7871,.1383,1.1547;1.6341,1.5701,.2135;2.081,-1.598,.428;-.7517,3.2052,-1.0326;-1.0383,2.5004,-.431;-1.1788,.7591,.6037;.3568,.9697,.9885;-1.1623,2.9775,-1.8733;-1.7597,.7783,1.3728;2.2405,-1.1719,1.3048;1.5469,-1.5572,1.8921;.1114,-2.0385,2.7473;.1356,-2.9982,2.8236;-.5145,-1.8727,2.03;1.8227,2.3223,-1.1081;1.8509,1.6452,-1.794;.9199,2.7146,-1.1839;1.6012,-2.2437,-1.1067;1.1207,-3.0447,-.8733;.9045,-1.6099,-1.3249;-1.4906,-.3093,-.3352;-.521,-.2562,-1.3571;-1.4312,-1.5823,.2808;-2.7605,-.1606,-.8954; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071842/Gau-8533.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071842/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF62 #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/ CONF62 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 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0698 1.0252 1.0094 1.3945 1.5322 0.9878 1.7327 0.97 0.9629 1.7486 1.597 0.964 1.4561 0.9872 1.7388 0.9629 0.9663 0.9642 0.9873 0.9628 0.9669 1.4096 1.4155 1.3959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 110.3786 106.165 104.6311 104.1037 97.6023 105.4128 112.6142 117.2599 113.5779 104.9099 101.6733 104.2548 107.1039 97.0203 104.2449 105.8114 98.5568 104.5507 103.5024 98.9238 103.9072 107.0073 111.7325 112.0506 108.6925 109.3182 107.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 1 11 5 1 1 11 1 11 5 2 3 4 8 12 18 2 3 4 8 12 18 11 16 19 7 13 16 11 16 19 7 13 16 21 6 3 12 5 8 21 6 3 12 5 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.7269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.8397 175.5436 182.6264 169.0016 168.2469 185.9376 179.6538 186.2426 188.4344 177.3891 180.6028 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 4 4 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 19 19 19 19 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 20 21 20 21 23 24 25 23 24 25 95.9029 -40.213 -149.2485 74.6356 -45.6186 -153.2711 66.9267 -40.7258 34.1026 140.8716 -78.5948 28.1742 -21.4005 85.3907 -127.3919 -20.6007 169.0239 62.5525 62.396 -44.0754 -128.9542 -22.9864 -24.2142 81.7536 -42.6081 76.2545 -162.4191 -176.782 -57.9194 63.4071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 812.2495851389 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= 1.96D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 92 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00242 0.00318 0.00415 0.00598 0.00671 0.00829 0.01044 0.01199 0.01437 0.01935 0.02098 0.02250 0.02451 0.02692 0.03471 0.03764 0.03890 0.03977 0.04182 0.04628 0.05048 0.05397 0.05984 0.06184 0.06668 0.07217 0.07656 0.08074 0.08171 0.08869 0.09728 0.10134 0.10623 0.11568 0.12212 0.12423 0.13456 0.14595 0.15756 0.17111 0.18224 0.20190 0.24944 0.25245 0.26926 0.29203 0.35994 0.37538 0.38926 0.40961 0.45654 0.46400 0.48074 0.50361 0.51386 0.52167 0.53959 0.54731 0.54794 0.55233 0.55475 0.55913 0.56129 0.61075 0.91017 1.31181 1.55762 2.77953 -1.60566034e-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 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 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 1.96130 1.94692 1.91281 2.84755 2.91328 1.84865 3.54983 1.84975 1.82408 3.39050 3.01949 1.82481 2.74553 1.86476 3.31555 1.82454 1.83967 1.85018 1.86118 1.82439 1.83722 2.68648 2.70553 2.66344 1.83400 1.86888 1.82421 1.83321 1.69461 1.95724 1.95537 2.07993 1.95675 1.72567 1.86490 1.83682 1.92192 1.78966 1.83400 1.70093 1.71757 1.82748 2.20165 1.65756 1.84831 1.88497 1.94521 1.95412 1.88787 1.90739 1.88307 3.02928 3.05244 2.78196 3.18125 3.06023 2.87655 3.06904 3.28307 3.30642 3.30287 3.19607 3.17269 2.13555 -0.24946 -2.24049 1.65769 -0.50342 -2.39191 1.39978 -0.48870 0.44834 2.28845 -1.47826 0.36185 -0.41554 1.28329 -2.29567 -0.59684 2.52185 0.58194 0.71685 -1.22306 3.09696 -1.21517 -1.33712 0.63392 -0.82855 1.24281 -2.92928 3.12153 -1.09030 1.02079 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00009 -0.00095 0.00096 0.00079 0.00412 0.00020 -0.00463 0.00013 -0.00003 -0.00435 -0.00477 0.00008 0.00046 -0.00011 0.00024 -0.00004 0.00000 -0.00022 0.00025 -0.00002 0.00007 0.00074 -0.00092 -0.00039 0.00043 0.00132 0.00063 0.00051 0.00405 0.00947 -0.00211 -0.00357 -0.00044 -0.00058 -0.00357 0.00025 0.00977 -0.00081 0.00009 -0.00292 -0.00160 -0.00149 0.00218 -0.00056 -0.00044 -0.00029 0.00015 -0.00004 -0.00003 -0.00016 0.00037 0.00227 0.00056 -0.00364 0.00261 -0.00131 -0.00028 -0.00126 0.00097 -0.00209 -0.00077 0.00308 -0.00253 0.00415 0.01110 0.00566 0.01262 -0.00824 -0.00793 -0.00650 -0.00619 0.00198 -0.00016 0.00037 -0.00177 0.00192 -0.00153 -0.00229 -0.00574 0.00262 -0.00077 0.00463 0.00123 0.00648 0.00664 0.00195 0.00211 -0.00611 -0.00624 -0.00569 0.00161 0.00148 0.00202 0.00008 0.00095 -0.00095 -0.00077 -0.00408 -0.00020 0.00457 -0.00013 0.00003 0.00433 0.00471 -0.00008 -0.00045 0.00010 -0.00015 0.00004 -0.00001 0.00023 -0.00024 0.00002 -0.00006 -0.00072 0.00090 0.00038 -0.00045 -0.00132 -0.00064 -0.00051 -0.00406 -0.00970 0.00202 0.00360 0.00044 0.00059 0.00365 -0.00025 -0.00975 0.00073 -0.00011 0.00289 0.00153 0.00148 -0.00214 0.00057 0.00044 0.00028 -0.00014 0.00004 0.00003 0.00015 -0.00036 -0.00228 -0.00060 0.00367 -0.00265 0.00126 0.00036 0.00124 -0.00097 0.00214 0.00072 -0.00316 0.00247 -0.00418 -0.01110 -0.00570 -0.01262 0.00824 0.00791 0.00648 0.00615 -0.00197 0.00016 -0.00035 0.00178 -0.00187 0.00155 0.00231 0.00574 -0.00278 0.00066 -0.00480 -0.00135 -0.00647 -0.00663 -0.00185 -0.00201 0.00599 0.00613 0.00559 -0.00166 -0.00153 -0.00207 -0.00001 -0.00000 0.00001 0.00002 0.00004 0.00000 -0.00006 -0.00000 -0.00000 -0.00002 -0.00006 0.00000 0.00000 -0.00001 0.00010 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00022 -0.00008 0.00004 0.00002 0.00001 0.00008 -0.00000 0.00002 -0.00007 -0.00001 -0.00003 -0.00006 -0.00000 0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00004 -0.00004 0.00009 -0.00003 0.00001 0.00005 -0.00005 -0.00007 -0.00005 -0.00003 0.00001 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00002 0.00000 0.00003 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00015 -0.00010 -0.00017 -0.00012 0.00001 0.00001 0.00010 0.00010 -0.00012 -0.00011 -0.00010 -0.00006 -0.00005 -0.00004 1.96129 1.94691 1.91282 2.84757 2.91331 1.84865 3.54977 1.84975 1.82408 3.39048 3.01943 1.82481 2.74554 1.86475 3.31565 1.82454 1.83967 1.85018 1.86118 1.82438 1.83722 2.68649 2.70550 2.66343 1.83399 1.86888 1.82420 1.83323 1.69462 1.95702 1.95529 2.07996 1.95677 1.72568 1.86498 1.83682 1.92194 1.78958 1.83399 1.70090 1.71751 1.82748 2.20169 1.65757 1.84830 1.88495 1.94523 1.95412 1.88787 1.90738 1.88308 3.02927 3.05241 2.78198 3.18121 3.06019 2.87663 3.06902 3.28308 3.30646 3.30282 3.19599 3.17264 2.13551 -0.24945 -2.24053 1.65769 -0.50343 -2.39193 1.39976 -0.48874 0.44836 2.28845 -1.47823 0.36186 -0.41551 1.28329 -2.29564 -0.59683 2.52169 0.58185 0.71667 -1.22317 3.09697 -1.21516 -1.33702 0.63403 -0.82866 1.24270 -2.92938 3.12147 -1.09035 1.02075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000447 0.000120 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.654178e-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 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0379 1.0303 1.0122 1.5069 1.5416 0.9783 1.8785 0.9788 0.9653 1.7942 1.5978 0.9656 1.4529 0.9868 1.7545 0.9655 0.9735 0.9791 0.9849 0.9654 0.9722 1.4216 1.4317 1.4094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 105.0804 107.0791 104.5196 105.0349 97.0938 112.1415 112.0344 119.171 112.1137 98.8737 106.8509 105.2421 110.1178 102.5399 105.0805 97.4561 98.4095 104.7069 126.1451 94.9709 105.9001 108.0007 111.4525 111.9627 108.1668 109.2854 107.8921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 1 1 11 1 11 5 1 1 11 1 11 2 3 4 8 12 18 2 3 4 8 12 11 16 19 7 13 16 11 16 19 7 13 21 6 3 12 5 8 21 6 3 12 5 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.5649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.8919 159.3946 182.2719 175.3384 164.8139 175.8432 188.1063 189.4437 189.2404 183.1213 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 4 4 2 2 12 12 8 8 8 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 19 19 19 19 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 20 21 20 21 23 24 25 23 24 122.3579 -14.293 -128.3704 94.9788 -28.8441 -137.0462 80.2016 -28.0005 25.688 131.1183 -84.6979 20.7324 -23.8089 73.527 -131.5322 -34.1963 144.4912 33.3429 41.0724 -70.0759 177.443 -69.6243 -76.6116 36.3211 -47.4722 71.2078 -167.8355 178.8504 -62.4696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0264578740 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:1.3512,1.1129,1.0864;1.7871,.1383,1.1547;1.6341,1.5701,.2135;2.081,-1.598,.428;-.7517,3.2052,-1.0326;-1.0383,2.5004,-.431;-1.1788,.7591,.6037;.3568,.9697,.9885;-1.1623,2.9775,-1.8733;-1.7597,.7783,1.3728;2.2405,-1.1718,1.3048;1.5469,-1.5572,1.8921;.1114,-2.0385,2.7473;.1356,-2.9982,2.8235;-.5145,-1.8727,2.03;1.8227,2.3223,-1.1081;1.8509,1.6452,-1.794;.9199,2.7146,-1.1839;1.6012,-2.2437,-1.1067;1.1207,-3.0447,-.8733;.9045,-1.6099,-1.3249;-1.4906,-.3093,-.3352;-.521,-.2562,-1.3571;-1.4312,-1.5823,.2808;-2.7605,-.1606,-.8954; 0.000000 1.069827 0.000000 1.025206 1.720300 0.000000 2.883578 1.905060 3.206647 0.000000 3.645493 4.542628 3.149335 5.764360 0.000000 3.152313 4.009580 2.902201 5.221541 0.969983 0.000000 2.599793 3.079857 2.953423 4.026544 2.973755 2.030347 0.000000 1.009412 1.662750 1.610204 3.143307 3.211007 2.510764 1.597001 0.000000 4.307372 5.091996 3.762328 6.062148 0.962871 1.524192 3.325191 3.811569 0.000000 3.141874 3.610615 3.672750 4.614100 3.562593 2.596100 0.964010 2.159559 3.966183 0.000000 2.461424 1.394472 3.012782 0.987841 5.794375 5.220025 3.988958 2.869651 6.236650 4.450724 0.000000 2.795904 1.864459 3.550450 1.559061 6.043029 5.342702 3.801988 2.935752 6.487046 4.081391 0.987210 0.000000 3.771873 3.175300 4.664871 3.074454 6.521421 5.659052 3.753187 3.493317 6.937741 3.650268 2.713838 1.738832 0.000000 4.625595 3.917866 5.470572 3.388770 7.357889 6.496446 4.557673 4.377283 7.710578 4.467425 3.173771 2.221643 0.962944 0.000000 3.644856 3.179224 4.446281 3.062421 5.934717 5.045268 3.066292 3.150147 6.259374 3.001667 2.933806 2.089976 0.966302 1.522804 0.000000 2.549584 3.145031 1.532234 4.218378 2.722591 2.945406 3.792428 2.893729 3.150352 4.622979 4.266748 4.911998 6.067002 6.827208 5.736524 0.000000 2.971459 3.312076 2.020537 3.938092 3.128388 3.307093 3.964023 3.229696 3.295551 4.880247 4.205938 4.892409 6.100733 6.769422 5.709122 0.964221 0.000000 2.811671 3.585887 1.942341 4.748169 1.748580 2.108831 3.379920 2.842665 2.208980 4.179238 4.800217 5.301300 6.220926 7.022136 5.781874 0.987308 1.543647 0.000000 4.017330 3.289772 4.036000 1.732729 5.935691 5.470865 4.435218 4.032973 5.957011 5.155205 2.715291 3.076908 4.136989 4.261950 3.801697 4.571377 3.957103 5.005568 0.000000 4.602036 3.832521 4.768752 2.169869 6.526259 5.966957 4.683795 4.490581 6.517571 5.287367 3.083093 3.168887 3.890918 3.826116 3.532189 5.417772 4.834898 5.771194 0.962785 0.000000 3.664352 3.159718 3.607171 2.111137 5.100360 4.633369 3.697548 3.508047 5.061302 4.480931 2.981961 3.280997 4.170744 4.441621 3.652105 4.043815 3.422265 4.326905 0.966852 1.519614 0.000000 3.481256 3.628140 3.687450 3.872905 3.658422 2.847458 1.456102 2.607842 3.643710 2.042668 4.165894 3.967995 3.880509 4.455572 2.998539 4.301206 4.136927 3.959142 3.727833 3.819773 2.899572 0.000000 3.368942 3.433943 3.232140 3.428875 3.484210 2.953622 2.303914 2.788354 3.336856 3.171193 3.943317 4.065263 4.519078 5.042503 3.753031 3.493358 3.071252 3.306373 2.918386 3.271833 1.966130 1.409631 0.000000 3.956551 3.752495 4.397534 3.515271 5.010663 4.162826 2.376982 3.195362 5.050169 2.621545 3.833822 3.386162 2.944674 3.305279 1.996064 5.268984 5.049155 5.112364 3.399750 3.159518 2.834494 1.415454 2.295536 0.000000 4.738691 4.997292 4.851614 5.220858 3.922140 3.203544 2.365375 3.813682 3.654965 2.651033 5.556388 5.317411 5.004344 5.501759 4.066166 5.216882 5.033309 4.679285 4.838265 4.835479 3.964469 1.395918 2.288570 2.274133 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:-.1858,-1.7154,-1.127;.7833,-1.8416,-.6917;-.9116,-2.0535,-.4867;2.0081,-1.5409,.7361;-3.4426,-.1807,-.5549;-2.6296,.2567,-.8526;-.6952,.8333,-1.0716;-.3405,-.7196,-1.1848;-3.7285,.3441,.2001;-.4952,1.3192,-1.8798;2.0816,-1.8898,-.1852;2.5189,-1.1607,-.687;2.9877,.2813,-1.5382;3.8512,.5413,-1.2007;2.3705,.8825,-1.1007;-2.1179,-2.3554,.4086;-1.8449,-2.1245,1.304;-2.7003,-1.6096,.1267;1.7467,-.77,2.2657;2.4281,-.0905,2.2943;.9403,-.2816,2.0516;-.282,1.5251,.1412;-.5688,.668,1.2229;1.1058,1.8036,.1388;-.9631,2.7312,.3146; 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0.7025539 0.6513941 0.4348662 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= 1.22D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.10140281e+00 1.05003895e-01 1.20564354e-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 0.000573132 0.001112317 0.000047639 -0.000864034 0.002732403 -0.000110563 -0.000184564 -0.001446638 0.002658468 0.000609869 -0.000101799 -0.000134697 0.001521280 0.002706720 0.000492579 -0.000994855 -0.004793574 0.003567205 0.001022752 0.003731699 0.000729833 -0.000636759 -0.000057472 -0.000652723 -0.001668560 0.000082644 -0.003228649 -0.001222598 -0.000740926 -0.000111341 0.002179553 -0.002279042 0.000502798 0.000376355 -0.000206648 0.000683029 0.001493136 0.001109762 0.002177475 0.000151799 -0.003249838 0.001241165 -0.003853521 0.001591233 -0.004661427 0.001251776 0.001855818 -0.000829107 0.001007239 -0.001416835 -0.002035990 -0.000776635 0.000731167 0.000021292 0.003225640 0.000327008 -0.000699883 -0.001222119 -0.003781740 0.000439543 -0.003714039 0.004015637 -0.001071602 0.002414672 0.005142152 0.005616665 0.007114945 -0.001293832 -0.006276793 0.001922496 -0.007527516 0.005922455 -0.009726959 0.001757301 -0.004287373 0.009726959 0.002844770 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075821620931 -860.075901085448 -0.000079464517 -860.075900521584 0.000000563864 -860.075902262939 -0.000001741354 -860.075902274946 -0.000000012008 -860.075902276547 -0.000000001601 -860.075902276835 -0.000000000288 -860.075902277 7 8.572806670247e+02 -3.668644888858e+03 1.136271398110e+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) PT42349.900S Tue Apr 25 05:57:41 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 -0.774035 0.573372 0.512689 0.431478 -0.655602 0.355866 -0.831404 0.460908 0.306608 0.339313 -0.829794 0.434734 -0.667961 0.321116 0.349902 -0.689493 0.310257 0.418517 -0.603323 0.298704 0.309953 0.950347 -0.448693 -0.449006 -0.424453 -0.00000 -24.64823 -24.64645 -24.63934 -19.17477 -19.13951 -19.13224 -19.13161 -19.12849 -19.12769 -19.12763 -6.85858 -1.19971 -1.15818 -1.15285 -1.08017 -1.03040 -1.02554 -1.02102 -1.01638 -1.01007 -1.00430 -0.58334 -0.57439 -0.56286 -0.55153 -0.54677 -0.53889 -0.53611 -0.53045 -0.52320 -0.50210 -0.49605 -0.44539 -0.43110 -0.42312 -0.42260 -0.41695 -0.41492 -0.40422 -0.39988 -0.39673 -0.38879 -0.38700 -0.37137 -0.36414 -0.33561 -0.33479 -0.33179 -0.32920 -0.32816 -0.32404 -0.00608 0.01980 0.02325 0.03244 0.06071 0.07764 0.08136 0.09175 0.10630 0.11706 0.12157 0.12642 0.13864 0.14547 0.14758 0.14777 0.15310 0.16511 0.17519 0.18127 0.18572 0.19208 0.19369 0.19894 0.21079 0.21709 0.22567 0.23164 0.23938 0.24070 0.24370 0.24503 0.25490 0.25527 0.26274 0.26992 0.27378 0.27542 0.28056 0.28551 0.29130 0.29693 0.29849 0.30744 0.31274 0.31896 0.33009 0.33308 0.34995 0.35514 0.37135 0.39629 0.40141 0.41216 0.42024 0.45060 0.47051 0.48163 0.48366 0.48759 0.50048 0.50840 0.52576 0.52772 0.54067 0.55377 0.56273 0.57224 0.58069 0.59058 0.60708 0.60782 0.62313 0.63646 0.64985 0.65236 0.66058 0.69086 0.69590 0.77446 0.93359 0.94454 0.95962 0.96559 0.97370 0.97835 0.98681 0.99514 1.00523 1.01031 1.02781 1.03363 1.05489 1.05724 1.06572 1.07440 1.08892 1.10443 1.12268 1.13350 1.14399 1.17332 1.19350 1.21435 1.23926 1.25092 1.27587 1.27822 1.29341 1.31424 1.31799 1.32971 1.34140 1.35003 1.35594 1.36586 1.37563 1.38398 1.39046 1.40160 1.41064 1.41424 1.43936 1.44924 1.46135 1.46693 1.47806 1.48991 1.50522 1.50993 1.53963 1.54438 1.56679 1.57690 1.58499 1.59076 1.61894 1.64579 1.65269 1.68345 1.70899 1.72721 1.73660 1.75283 1.75728 1.79063 1.80575 1.83772 1.86947 1.94131 2.00525 2.02359 2.02941 2.04793 2.07354 2.11191 2.13558 2.20626 2.21788 2.23581 2.26197 2.27624 2.29714 2.32995 2.35953 2.38218 2.42954 2.45204 2.46051 2.52611 2.52636 2.59634 2.61628 2.68093 2.70304 2.70450 2.71195 2.73814 2.76654 2.79502 2.80034 2.84125 2.88888 2.94016 3.07796 3.08684 3.09417 3.09901 3.10522 3.11444 3.12767 3.14300 3.16371 3.17585 3.18415 3.20144 3.21320 3.28492 3.30287 3.30741 3.31451 3.33192 3.33617 3.34661 3.48217 3.51878 3.66343 3.68779 3.70980 3.71965 3.74274 3.78152 3.80181 3.80530 3.82099 3.84089 3.84385 3.87362 3.88436 3.88976 3.89775 3.91297 3.91621 3.92557 3.93372 3.95560 3.96286 3.96864 4.09607 4.21511 4.24124 4.37002 4.64159 4.68966 4.98200 4.99978 5.00541 5.01766 5.02325 5.09726 5.19931 5.33722 5.38619 5.39020 5.39451 5.42330 5.47589 5.55291 5.64120 5.65348 5.65815 5.68916 5.69437 5.72547 5.74371 6.30627 6.35070 6.35096 6.38532 6.42064 6.45676 6.47702 6.63232 6.68369 14.55855 49.87777 49.88579 49.89560 49.91121 49.93468 49.96769 49.98530 66.82786 66.84085 66.85339 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 -0.624128 0.477305 0.425400 0.368524 -0.703919 0.378363 -0.797356 0.494457 0.314317 0.342469 -0.777290 0.446440 -0.690342 0.321647 0.338903 -0.727610 0.372089 0.406856 -0.676566 0.363233 0.332534 1.041857 -0.492236 -0.465921 -0.469025 -0.00000 -4.28998986e-01 -8.50780053e-01 1.48930853e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0904 -2.1625 3.7854 4.4939 -83.0442 -83.0253 -56.5829 -7.6086 -2.8600 -15.8196 -8.8267 -8.8078 17.6345 -7.6086 -2.8600 -15.8196 51.4905 4.9078 31.7318 -12.7503 -1.4966 48.4839 -6.5235 -5.2394 16.5654 -19.1565 -1579.9485 -1430.4852 -322.4575 -55.7731 30.7549 -15.7194 -89.7112 -36.0677 -90.5697 -483.4122 -278.6501 -225.8068 -19.7281 -21.4923 6.7399 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0759023 5.619E-9 1.203E-5 -11.4816539,6.2462484,5.2354055,-9.5408728,-6.1889483,8.6784586 C01 [X(B1F3H14O7)] 0.8924382 -0.874723 -1.250728 0.000005286 -0.000006898 0.000004609 0.000005642 -0.000004805 -0.000007402 0.000001368 -0.000000902 0.000001714 0.000005437 0.000000090 -0.000022399 -0.000019877 0.000012326 0.000021287 -0.000009971 0.000004629 0.000022736 0.000004148 -0.000007207 0.000013092 0.000006593 -0.000004571 0.000007686 -0.000014281 0.000013401 0.000020962 0.000005392 -0.000008517 0.000025015 0.000006134 -0.000009557 -0.000023497 0.000016892 -0.000004129 -0.000014975 0.000020554 -0.000012965 -0.000017829 0.000013953 -0.000012811 -0.000019178 0.000011668 -0.000013522 -0.000006488 -0.000013873 0.000011306 -0.000006119 -0.000011137 0.000010383 -0.000005684 -0.000008325 0.000009730 0.000005344 -0.000004012 0.000011523 -0.000013254 -0.000013061 0.000014911 -0.000021784 -0.000011165 0.000008489 -0.000008707 -0.000000430 -0.000007631 0.000016961 -0.000002355 0.000003918 0.000000619 0.000011201 -0.000007155 0.000005753 -0.000005781 -0.000000036 0.000021538 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:1.2744,1.2354,1.2712;1.6305,.2717,1.4181;1.6437,1.5206,.3527;2.195,-1.2986,.4705;-.5332,2.6009,-1.6103;-.8809,2.0927,-.8494;-1.2533,1.0849,.6702;.2743,1.1648,1.1318;-.9554,2.2109,-2.3858;-1.837,1.5754,1.2628;2.1792,-1.1317,1.4342;1.4648,-1.7141,1.7868;.0958,-2.6134,2.4154;.0544,-3.4859,2.0039;-.6633,-2.1251,2.0508;2.0461,1.7638,-1.1155;2.0759,.8262,-1.396;1.1811,2.097,-1.4486;1.8025,-1.016,-1.3447;1.9877,-1.6267,-2.0691;.8378,-1.029,-1.2253;-1.8128,-.2018,.2929;-.9006,-.834,-.5954;-1.9876,-1.051,1.4322;-3.0635,-.0668,-.3426; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF62 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:1.2744,1.2354,1.2712;1.6305,.2717,1.4181;1.6437,1.5206,.3527;2.195,-1.2986,.4705;-.5332,2.6009,-1.6103;-.8809,2.0927,-.8494;-1.2533,1.0849,.6702;.2743,1.1648,1.1318;-.9554,2.2109,-2.3858;-1.837,1.5754,1.2628;2.1792,-1.1317,1.4342;1.4648,-1.7141,1.7868;.0958,-2.6134,2.4154;.0544,-3.4859,2.0039;-.6633,-2.1251,2.0508;2.0461,1.7638,-1.1155;2.0759,.8262,-1.396;1.1811,2.097,-1.4486;1.8025,-1.016,-1.3447;1.9877,-1.6267,-2.0691;.8378,-1.029,-1.2253;-1.8128,-.2018,.2929;-.9006,-.834,-.5954;-1.9876,-1.051,1.4322;-3.0635,-.0668,-.3426; Optimization 7H2O-BF3/ CONF62 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/CONF62/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 1 1 1 2 3 4 4 5 5 5 7 7 7 11 12 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 18 8 10 22 12 13 14 15 17 18 20 21 23 24 25 1.0379 1.0303 1.0122 1.5069 1.5416 0.9783 1.8785 0.9788 0.9653 1.7942 1.5978 0.9656 1.4529 0.9868 1.7545 0.9655 0.9735 0.9791 0.9849 0.9654 0.9722 1.4216 1.4317 1.4094 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 12 12 14 3 3 17 4 4 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 22 22 22 22 22 22 3 8 8 9 18 18 10 22 22 4 12 12 14 15 15 17 18 18 20 21 21 23 24 25 24 25 25 105.0804 107.0791 104.5196 105.0349 97.0938 112.1415 112.0344 119.171 112.1137 98.8737 106.8509 105.2421 110.1178 102.5399 105.0805 97.4561 98.4095 104.7069 126.1451 94.9709 105.9001 108.0007 111.4525 111.9627 108.1668 109.2854 107.8921 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 1 1 11 1 11 5 1 1 11 1 11 5 2 3 4 8 12 18 2 3 4 8 12 18 11 16 19 7 13 16 11 16 19 7 13 16 21 6 3 12 5 8 21 6 3 12 5 8 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.5649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.8919 159.3946 182.2719 175.3384 164.8139 175.8432 188.1063 189.4437 189.2404 183.1213 181.7818 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 2 2 4 4 2 2 12 12 8 8 8 10 10 10 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 11 11 11 11 11 11 11 11 7 7 7 7 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 13 13 13 13 19 19 19 19 22 22 22 22 22 22 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 14 15 14 15 20 21 20 21 23 24 25 23 24 25 122.3579 -14.293 -128.3704 94.9788 -28.8441 -137.0462 80.2016 -28.0005 25.688 131.1183 -84.6979 20.7324 -23.8089 73.527 -131.5322 -34.1963 144.4912 33.3429 41.0724 -70.0759 177.443 -69.6243 -76.6116 36.3211 -47.4722 71.2078 -167.8355 178.8504 -62.4696 58.4871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00071 0.00138 0.00190 0.00324 0.00346 0.00542 0.00559 0.00596 0.00745 0.00749 0.00961 0.01029 0.01103 0.01195 0.01283 0.01371 0.01628 0.01869 0.02046 0.02118 0.02270 0.02527 0.02621 0.02969 0.03132 0.03226 0.03346 0.03812 0.04198 0.04350 0.04812 0.05449 0.05921 0.06396 0.07242 0.07739 0.08450 0.08750 0.09071 0.09209 0.09593 0.11317 0.13017 0.15748 0.17862 0.19108 0.19964 0.25810 0.27030 0.31707 0.33785 0.34587 0.38009 0.38872 0.43945 0.44247 0.45425 0.46095 0.47971 0.48147 0.49116 0.52371 0.52566 0.52646 0.52685 0.60164 0.99295 1.17605 2.27781 Angle between quadratic step and forces= 65.30 degrees. 1 2 0.00063756 0.00000062 0.00000065 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.96130 1.94692 1.91281 2.84755 2.91328 1.84865 3.54983 1.84975 1.82408 3.39050 3.01949 1.82481 2.74553 1.86476 3.31555 1.82454 1.83967 1.85018 1.86118 1.82439 1.83722 2.68648 2.70553 2.66344 1.83400 1.86888 1.82421 1.83321 1.69461 1.95724 1.95537 2.07993 1.95675 1.72567 1.86490 1.83682 1.92192 1.78966 1.83400 1.70093 1.71757 1.82748 2.20165 1.65756 1.84831 1.88497 1.94521 1.95412 1.88787 1.90739 1.88307 3.02928 3.05244 2.78196 3.18125 3.06023 2.87655 3.06904 3.28307 3.30642 3.30287 3.19607 3.17269 2.13555 -0.24946 -2.24049 1.65769 -0.50342 -2.39191 1.39978 -0.48870 0.44834 2.28845 -1.47826 0.36185 -0.41554 1.28329 -2.29567 -0.59684 2.52185 0.58194 0.71685 -1.22306 3.09696 -1.21517 -1.33712 0.63392 -0.82855 1.24281 -2.92928 3.12153 -1.09030 1.02079 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00004 0.00001 -0.00002 0.00024 0.00001 -0.00039 0.00001 0.00000 0.00025 -0.00003 0.00000 0.00001 -0.00002 0.00008 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00005 -0.00020 -0.00181 -0.00015 -0.00000 -0.00001 0.00002 0.00004 0.00000 0.00034 0.00007 0.00000 -0.00010 0.00002 -0.00003 -0.00006 0.00007 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00004 -0.00012 0.00000 -0.00000 -0.00013 0.00024 -0.00010 0.00007 0.00010 0.00000 -0.00015 -0.00051 0.00015 0.00035 0.00013 0.00033 -0.00012 -0.00014 -0.00015 -0.00017 -0.00002 -0.00008 -0.00000 -0.00005 0.00049 0.00044 0.00103 0.00098 -0.00008 -0.00021 -0.00007 -0.00019 0.00009 0.00009 0.00013 0.00013 -0.00043 -0.00042 -0.00042 -0.00017 -0.00016 -0.00016 0.00001 -0.00004 0.00001 -0.00002 0.00024 0.00001 -0.00039 0.00001 0.00000 0.00025 -0.00003 0.00000 0.00001 -0.00002 0.00008 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00005 -0.00020 -0.00181 -0.00015 -0.00000 -0.00001 0.00002 0.00004 0.00000 0.00034 0.00007 0.00000 -0.00010 0.00002 -0.00003 -0.00006 0.00007 -0.00001 -0.00002 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00004 -0.00012 0.00000 -0.00000 -0.00013 0.00024 -0.00010 0.00007 0.00010 0.00000 -0.00015 -0.00051 0.00015 0.00035 0.00013 0.00033 -0.00012 -0.00014 -0.00015 -0.00017 -0.00002 -0.00008 -0.00000 -0.00005 0.00049 0.00044 0.00103 0.00098 -0.00008 -0.00021 -0.00007 -0.00019 0.00009 0.00009 0.00013 0.00013 -0.00043 -0.00042 -0.00042 -0.00017 -0.00016 -0.00016 1.96131 1.94687 1.91282 2.84752 2.91351 1.84866 3.54945 1.84976 1.82409 3.39075 3.01946 1.82481 2.74554 1.86474 3.31564 1.82454 1.83967 1.85018 1.86117 1.82439 1.83723 2.68649 2.70549 2.66344 1.83399 1.86890 1.82418 1.83316 1.69441 1.95543 1.95522 2.07993 1.95674 1.72569 1.86494 1.83682 1.92226 1.78973 1.83401 1.70083 1.71759 1.82745 2.20159 1.65763 1.84830 1.88494 1.94521 1.95411 1.88789 1.90739 1.88307 3.02931 3.05232 2.78196 3.18124 3.06011 2.87679 3.06895 3.28315 3.30652 3.30287 3.19592 3.17218 2.13570 -0.24911 -2.24036 1.65803 -0.50355 -2.39205 1.39963 -0.48888 0.44832 2.28837 -1.47826 0.36180 -0.41506 1.28373 -2.29464 -0.59586 2.52177 0.58174 0.71678 -1.22325 3.09705 -1.21508 -1.33700 0.63406 -0.82898 1.24239 -2.92970 3.12135 -1.09046 1.02063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.004280 0.000638 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.103152e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 815.0331933062 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) -0.0269354950 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.037877 0.000000 1.030264 1.641657 0.000000 2.812477 1.918957 2.875026 0.000000 3.665421 4.390695 3.124021 5.194116 0.000000 3.142817 3.842504 2.854127 4.764881 0.978848 0.000000 2.602527 3.088233 2.946748 4.196636 2.831479 1.861010 0.000000 1.012216 1.648894 1.615219 3.192894 3.199049 2.474030 1.597843 0.000000 4.392908 4.991726 3.838167 5.513630 0.965264 1.542750 3.270400 3.870454 0.000000 3.129889 3.707746 3.598113 5.014431 3.317535 2.375486 0.965646 2.154831 3.806987 0.000000 2.539337 1.506857 2.913919 0.978262 5.527964 4.997563 4.156807 2.998923 5.965849 4.846367 0.000000 3.000224 2.026438 3.542809 1.561512 5.843894 5.190684 4.058245 3.183369 6.218791 4.690119 0.986788 0.000000 4.184709 3.416697 4.872479 3.149287 6.617507 5.810396 4.306262 3.994273 6.887027 4.755092 2.738398 1.754515 0.000000 4.931083 4.116598 5.506093 3.423079 7.103265 6.335331 4.937714 4.736787 7.262397 5.453743 3.222041 2.275044 0.965504 0.000000 3.956691 3.377351 4.636488 3.369022 5.979593 5.123298 3.543785 3.542142 6.210441 3.961356 3.073586 2.183517 0.973513 1.539162 0.000000 2.563433 2.969534 1.541640 3.451925 2.756471 2.957361 3.812496 2.923759 3.289739 4.557356 3.860376 4.566867 5.952377 6.423085 5.699946 0.000000 2.814979 2.902587 1.930536 2.830698 3.162753 3.262759 3.926801 3.122559 3.476520 4.789703 3.443002 4.117821 5.502638 5.851492 5.300390 0.979072 0.000000 2.854528 3.428022 1.946992 4.029957 1.794176 2.147319 3.382261 2.889595 2.335863 4.090516 4.441925 5.007163 6.188385 6.660099 5.785604 0.984893 1.555059 0.000000 3.491566 3.052986 3.056284 1.878491 4.313730 4.136454 4.220397 3.636543 4.370729 5.173064 2.806745 3.226052 4.427541 4.513224 4.340487 2.799837 1.863122 3.176090 0.000000 4.456312 3.986492 3.986149 2.569073 4.943505 4.852901 5.035933 4.579750 4.846615 5.998609 3.543354 3.892145 4.966243 4.876792 4.924384 3.522570 2.545187 3.860260 0.965423 0.000000 3.398691 3.050877 3.104884 2.188704 3.899230 3.583325 3.526210 3.268987 3.880637 4.486430 2.980486 3.152018 4.039290 4.132506 3.766635 3.044943 2.236983 3.152688 0.972213 1.546453 0.000000 3.543029 3.653261 3.862310 4.158924 3.621400 2.727248 1.452874 2.631918 3.705636 2.024746 4.254768 3.906569 3.736813 4.147170 2.847884 4.553848 4.362492 4.156974 4.051587 4.696083 3.164626 0.000000 3.535146 3.418032 3.593964 3.306686 3.600537 2.937815 2.325599 2.891144 3.532768 3.183578 3.700375 3.470460 3.636452 3.834085 2.953840 3.962539 3.501006 3.694887 2.810935 3.337983 1.859207 1.421622 0.000000 3.986752 3.852337 4.578764 4.298881 4.970788 4.039000 2.383719 3.180580 5.126690 2.636199 4.167587 3.533380 2.783620 3.228810 1.813845 5.539347 5.294842 5.315038 4.698713 5.328583 3.878911 1.431702 2.310834 0.000000 4.808089 5.024799 5.016131 5.461715 3.889271 3.111962 2.372562 3.851208 3.715783 2.603571 5.637124 5.268174 4.906449 5.188188 3.965558 5.482367 5.321790 4.891052 5.058060 5.561384 4.114037 1.409431 2.308903 2.296989 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:-.8339,-1.0547,-1.6655;-.1923,-1.7329,-1.2119;-1.708,-1.1084,-1.1227;.1823,-2.576,.4707;-2.7594,1.662,-.1334;-1.8225,1.6546,-.4166;-.0821,1.346,-.9989;-.4723,-.129,-1.4732;-2.7551,2.0826,.7354;.129,1.9224,-1.7445;.6174,-2.7068,-.3956;1.5181,-2.3164,-.2952;3.0608,-1.4865,-.1968;3.4729,-1.6522,.6605;2.7959,-.55,-.1736;-2.878,-1.0919,-.1191;-2.3719,-1.3722,.6708;-2.9715,-.1162,-.0229;-.9041,-1.7429,1.7569;-.948,-1.965,2.6954;-.4504,-.8845,1.7072;.8512,1.5122,.1021;.4459,.6482,1.1558;2.1831,1.1538,-.2818;.879,2.8402,.5736; 0.7025539 0.6513941 0.4348662 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= 1.22D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075902276841 -860.075902277 1 8.572806635455e+02 -3.668644885785e+03 1.136271398517e+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= 3.54D+01 1.21D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.61D+00 1.41D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.54D-02 2.10D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.20D-04 9.26D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.25D-07 3.55D-05. 51 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.67D-10 1.80D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.37D-13 4.41D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.85D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 434 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 96.300 -1.338 95.939 -1.720 -2.098 89.781 89.284 -0.704 90.152 -1.690 -2.086 86.317 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4362S Tue Apr 25 06:06:49 2023 -24.64823 -24.64645 -24.63934 -19.17477 -19.13951 -19.13224 -19.13161 -19.12849 -19.12769 -19.12763 -6.85858 -1.19971 -1.15818 -1.15285 -1.08017 -1.03040 -1.02554 -1.02102 -1.01638 -1.01007 -1.00430 -0.58334 -0.57439 -0.56286 -0.55153 -0.54677 -0.53889 -0.53611 -0.53045 -0.52320 -0.50210 -0.49605 -0.44539 -0.43110 -0.42312 -0.42260 -0.41695 -0.41492 -0.40422 -0.39988 -0.39673 -0.38879 -0.38700 -0.37137 -0.36414 -0.33561 -0.33479 -0.33179 -0.32920 -0.32816 -0.32404 -0.00608 0.01980 0.02325 0.03244 0.06071 0.07764 0.08136 0.09175 0.10630 0.11706 0.12157 0.12642 0.13864 0.14547 0.14758 0.14777 0.15310 0.16511 0.17519 0.18127 0.18572 0.19208 0.19369 0.19894 0.21079 0.21709 0.22567 0.23164 0.23938 0.24070 0.24370 0.24503 0.25490 0.25527 0.26274 0.26992 0.27378 0.27542 0.28056 0.28551 0.29130 0.29693 0.29849 0.30744 0.31274 0.31896 0.33009 0.33308 0.34995 0.35514 0.37135 0.39629 0.40141 0.41216 0.42024 0.45060 0.47051 0.48163 0.48366 0.48759 0.50048 0.50840 0.52576 0.52772 0.54067 0.55377 0.56273 0.57224 0.58069 0.59058 0.60708 0.60782 0.62313 0.63646 0.64985 0.65236 0.66058 0.69086 0.69590 0.77446 0.93359 0.94454 0.95962 0.96559 0.97370 0.97835 0.98681 0.99514 1.00523 1.01031 1.02781 1.03363 1.05489 1.05724 1.06572 1.07440 1.08892 1.10443 1.12268 1.13350 1.14399 1.17332 1.19350 1.21435 1.23926 1.25092 1.27587 1.27822 1.29341 1.31424 1.31799 1.32971 1.34140 1.35003 1.35594 1.36586 1.37563 1.38398 1.39046 1.40160 1.41064 1.41424 1.43936 1.44924 1.46135 1.46693 1.47806 1.48991 1.50522 1.50993 1.53963 1.54438 1.56679 1.57690 1.58499 1.59076 1.61894 1.64579 1.65269 1.68345 1.70899 1.72721 1.73660 1.75283 1.75728 1.79063 1.80575 1.83772 1.86947 1.94131 2.00525 2.02359 2.02941 2.04793 2.07354 2.11191 2.13558 2.20626 2.21788 2.23581 2.26197 2.27624 2.29714 2.32995 2.35953 2.38218 2.42954 2.45204 2.46051 2.52611 2.52636 2.59634 2.61628 2.68093 2.70304 2.70450 2.71195 2.73814 2.76654 2.79502 2.80034 2.84125 2.88888 2.94016 3.07796 3.08684 3.09417 3.09901 3.10522 3.11444 3.12767 3.14300 3.16371 3.17585 3.18415 3.20144 3.21320 3.28492 3.30287 3.30741 3.31451 3.33192 3.33617 3.34661 3.48217 3.51878 3.66343 3.68779 3.70980 3.71965 3.74274 3.78152 3.80181 3.80530 3.82099 3.84089 3.84385 3.87362 3.88436 3.88976 3.89775 3.91297 3.91621 3.92557 3.93372 3.95560 3.96286 3.96864 4.09607 4.21511 4.24124 4.37002 4.64159 4.68966 4.98200 4.99978 5.00541 5.01766 5.02325 5.09726 5.19931 5.33722 5.38619 5.39020 5.39451 5.42330 5.47589 5.55291 5.64120 5.65348 5.65815 5.68916 5.69437 5.72547 5.74371 6.30627 6.35070 6.35096 6.38532 6.42064 6.45676 6.47702 6.63232 6.68369 14.55855 49.87777 49.88579 49.89560 49.91121 49.93468 49.96769 49.98530 66.82786 66.84085 66.85339 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 -0.624128 0.477305 0.425400 0.368524 -0.703920 0.378363 -0.797355 0.494457 0.314317 0.342469 -0.777290 0.446440 -0.690342 0.321647 0.338903 -0.727610 0.372089 0.406856 -0.676566 0.363232 0.332534 1.041856 -0.492236 -0.465922 -0.469025 -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 0.773034 -0.011239 -0.454886 0.037674 -0.029792 0.051335 0.019200 1.041856 -0.492236 -0.465922 -0.469025 -0.00000 -4.28999866e-01 -8.50781039e-01 1.48930876e+00 9.63004087e+01 -1.33810447e+00 9.59385120e+01 -1.72032235e+00 -2.09772340e+00 8.97808399e+01 -5.9069 -0.0010 -0.0005 0.0006 8.5265 13.7026 29.4686 41.8942 49.4137 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 27.8131 41.7620 48.7399 52.6573 68.3385 88.8348 93.8597 116.3294 141.7184 156.0578 162.2099 165.9070 193.8841 205.7128 210.9363 218.3796 225.8230 231.0950 275.1396 281.2044 309.7241 321.5605 326.0949 339.3525 363.0857 397.1871 417.0541 479.8827 491.9860 500.1679 514.3472 557.7049 583.7734 622.5930 645.7877 669.0371 743.5672 750.7259 760.2787 829.9930 891.1799 934.4639 936.5082 968.9239 1010.4694 1053.2271 1134.6052 1403.9476 1589.5810 1599.9968 1617.0902 1649.9477 1654.8171 1723.7287 1792.4670 2369.5882 2582.3953 2929.5053 3362.7387 3409.2805 3531.1507 3538.0138 3554.2441 3649.8941 3685.8285 3815.4747 3829.4643 3829.7592 3837.2407 5.3765 9.9978 4.4244 6.0440 7.5546 7.3931 7.1945 6.6518 4.5460 5.2216 3.3751 6.1058 2.7136 5.3877 1.5135 1.4648 3.5300 4.1649 2.0381 2.2864 1.9824 1.3542 1.5735 2.0637 7.1044 1.7935 1.1854 1.0513 5.8371 9.9781 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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:1.2744,1.2354,1.2712;1.6305,.2717,1.4181;1.6437,1.5206,.3527;2.195,-1.2986,.4705;-.5332,2.6009,-1.6103;-.8809,2.0927,-.8494;-1.2533,1.0849,.6702;.2743,1.1648,1.1318;-.9554,2.2109,-2.3858;-1.837,1.5754,1.2628;2.1792,-1.1317,1.4342;1.4648,-1.7141,1.7868;.0958,-2.6134,2.4154;.0544,-3.4859,2.0039;-.6633,-2.1251,2.0508;2.0461,1.7638,-1.1155;2.0759,.8262,-1.396;1.1811,2.097,-1.4486;1.8025,-1.016,-1.3447;1.9877,-1.6267,-2.0691;.8378,-1.029,-1.2253;-1.8128,-.2018,.2929;-.9006,-.834,-.5954;-1.9876,-1.051,1.4322;-3.0635,-.0668,-.3426; 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:1.2744,1.2354,1.2712;1.6305,.2717,1.4181;1.6437,1.5206,.3527;2.195,-1.2986,.4705;-.5332,2.6009,-1.6103;-.8809,2.0927,-.8494;-1.2533,1.0849,.6702;.2743,1.1648,1.1318;-.9554,2.2109,-2.3858;-1.837,1.5754,1.2628;2.1792,-1.1317,1.4342;1.4648,-1.7141,1.7868;.0958,-2.6134,2.4154;.0544,-3.4859,2.0039;-.6633,-2.1251,2.0508;2.0461,1.7638,-1.1155;2.0759,.8262,-1.396;1.1811,2.097,-1.4486;1.8025,-1.016,-1.3447;1.9877,-1.6267,-2.0691;.8378,-1.029,-1.2253;-1.8128,-.2018,.2929;-.9006,-.834,-.5954;-1.9876,-1.051,1.4322;-3.0635,-.0668,-.3426; 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/ CONF62 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 51 815.0331933062 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) -0.0269354950 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.037877 0.000000 1.030264 1.641657 0.000000 2.812477 1.918957 2.875026 0.000000 3.665421 4.390695 3.124021 5.194116 0.000000 3.142817 3.842504 2.854127 4.764881 0.978848 0.000000 2.602527 3.088233 2.946748 4.196636 2.831479 1.861010 0.000000 1.012216 1.648894 1.615219 3.192894 3.199049 2.474030 1.597843 0.000000 4.392908 4.991726 3.838167 5.513630 0.965264 1.542750 3.270400 3.870454 0.000000 3.129889 3.707746 3.598113 5.014431 3.317535 2.375486 0.965646 2.154831 3.806987 0.000000 2.539337 1.506857 2.913919 0.978262 5.527964 4.997563 4.156807 2.998923 5.965849 4.846367 0.000000 3.000224 2.026438 3.542809 1.561512 5.843894 5.190684 4.058245 3.183369 6.218791 4.690119 0.986788 0.000000 4.184709 3.416697 4.872479 3.149287 6.617507 5.810396 4.306262 3.994273 6.887027 4.755092 2.738398 1.754515 0.000000 4.931083 4.116598 5.506093 3.423079 7.103265 6.335331 4.937714 4.736787 7.262397 5.453743 3.222041 2.275044 0.965504 0.000000 3.956691 3.377351 4.636488 3.369022 5.979593 5.123298 3.543785 3.542142 6.210441 3.961356 3.073586 2.183517 0.973513 1.539162 0.000000 2.563433 2.969534 1.541640 3.451925 2.756471 2.957361 3.812496 2.923759 3.289739 4.557356 3.860376 4.566867 5.952377 6.423085 5.699946 0.000000 2.814979 2.902587 1.930536 2.830698 3.162753 3.262759 3.926801 3.122559 3.476520 4.789703 3.443002 4.117821 5.502638 5.851492 5.300390 0.979072 0.000000 2.854528 3.428022 1.946992 4.029957 1.794176 2.147319 3.382261 2.889595 2.335863 4.090516 4.441925 5.007163 6.188385 6.660099 5.785604 0.984893 1.555059 0.000000 3.491566 3.052986 3.056284 1.878491 4.313730 4.136454 4.220397 3.636543 4.370729 5.173064 2.806745 3.226052 4.427541 4.513224 4.340487 2.799837 1.863122 3.176090 0.000000 4.456312 3.986492 3.986149 2.569073 4.943505 4.852901 5.035933 4.579750 4.846615 5.998609 3.543354 3.892145 4.966243 4.876792 4.924384 3.522570 2.545187 3.860260 0.965423 0.000000 3.398691 3.050877 3.104884 2.188704 3.899230 3.583325 3.526210 3.268987 3.880637 4.486430 2.980486 3.152018 4.039290 4.132506 3.766635 3.044943 2.236983 3.152688 0.972213 1.546453 0.000000 3.543029 3.653261 3.862310 4.158924 3.621400 2.727248 1.452874 2.631918 3.705636 2.024746 4.254768 3.906569 3.736813 4.147170 2.847884 4.553848 4.362492 4.156974 4.051587 4.696083 3.164626 0.000000 3.535146 3.418032 3.593964 3.306686 3.600537 2.937815 2.325599 2.891144 3.532768 3.183578 3.700375 3.470460 3.636452 3.834085 2.953840 3.962539 3.501006 3.694887 2.810935 3.337983 1.859207 1.421622 0.000000 3.986752 3.852337 4.578764 4.298881 4.970788 4.039000 2.383719 3.180580 5.126690 2.636199 4.167587 3.533380 2.783620 3.228810 1.813845 5.539347 5.294842 5.315038 4.698713 5.328583 3.878911 1.431702 2.310834 0.000000 4.808089 5.024799 5.016131 5.461715 3.889271 3.111962 2.372562 3.851208 3.715783 2.603571 5.637124 5.268174 4.906449 5.188188 3.965558 5.482367 5.321790 4.891052 5.058060 5.561384 4.114037 1.409431 2.308903 2.296989 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:-.8339,-1.0547,-1.6655;-.1923,-1.7329,-1.2119;-1.708,-1.1084,-1.1227;.1823,-2.576,.4707;-2.7594,1.662,-.1334;-1.8225,1.6546,-.4166;-.0821,1.346,-.9989;-.4723,-.129,-1.4732;-2.7551,2.0826,.7354;.129,1.9224,-1.7445;.6174,-2.7068,-.3956;1.5181,-2.3164,-.2952;3.0608,-1.4865,-.1968;3.4729,-1.6522,.6605;2.7959,-.55,-.1736;-2.878,-1.0919,-.1191;-2.3719,-1.3722,.6708;-2.9715,-.1162,-.0229;-.9041,-1.7429,1.7569;-.948,-1.965,2.6954;-.4504,-.8845,1.7072;.8512,1.5122,.1021;.4459,.6482,1.1558;2.1831,1.1538,-.2818;.879,2.8402,.5736; 0.7025539 0.6513941 0.4348662 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= 1.22D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075902276854 -860.075902277 1 8.572806694737e+02 -3.668644885656e+03 1.136271392459e+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. PT69.200S Tue Apr 25 06:06:58 2023 -24.64823 -24.64645 -24.63934 -19.17477 -19.13951 -19.13224 -19.13161 -19.12849 -19.12769 -19.12763 -6.85858 -1.19971 -1.15818 -1.15285 -1.08017 -1.03040 -1.02554 -1.02103 -1.01638 -1.01007 -1.00430 -0.58334 -0.57439 -0.56286 -0.55153 -0.54677 -0.53889 -0.53611 -0.53045 -0.52320 -0.50210 -0.49605 -0.44539 -0.43110 -0.42312 -0.42260 -0.41695 -0.41492 -0.40422 -0.39988 -0.39673 -0.38879 -0.38700 -0.37137 -0.36414 -0.33561 -0.33479 -0.33179 -0.32920 -0.32816 -0.32404 -0.00608 0.01980 0.02325 0.03244 0.06071 0.07764 0.08136 0.09175 0.10630 0.11706 0.12157 0.12642 0.13864 0.14547 0.14758 0.14777 0.15310 0.16511 0.17519 0.18127 0.18572 0.19208 0.19369 0.19894 0.21079 0.21709 0.22567 0.23164 0.23938 0.24070 0.24370 0.24503 0.25490 0.25527 0.26274 0.26992 0.27378 0.27542 0.28056 0.28551 0.29130 0.29693 0.29849 0.30744 0.31274 0.31896 0.33009 0.33308 0.34995 0.35514 0.37135 0.39629 0.40141 0.41216 0.42024 0.45060 0.47051 0.48163 0.48366 0.48759 0.50048 0.50840 0.52576 0.52772 0.54067 0.55377 0.56273 0.57224 0.58069 0.59058 0.60708 0.60782 0.62313 0.63646 0.64985 0.65236 0.66058 0.69086 0.69590 0.77446 0.93359 0.94454 0.95962 0.96559 0.97370 0.97835 0.98681 0.99514 1.00523 1.01031 1.02781 1.03363 1.05489 1.05724 1.06572 1.07440 1.08892 1.10443 1.12268 1.13350 1.14399 1.17332 1.19350 1.21435 1.23926 1.25092 1.27587 1.27822 1.29341 1.31424 1.31799 1.32971 1.34140 1.35003 1.35594 1.36586 1.37563 1.38398 1.39046 1.40160 1.41064 1.41424 1.43936 1.44924 1.46135 1.46693 1.47806 1.48991 1.50522 1.50993 1.53963 1.54438 1.56679 1.57690 1.58499 1.59076 1.61894 1.64579 1.65269 1.68345 1.70899 1.72721 1.73660 1.75283 1.75728 1.79063 1.80575 1.83772 1.86947 1.94131 2.00525 2.02359 2.02941 2.04793 2.07354 2.11191 2.13558 2.20626 2.21788 2.23581 2.26197 2.27624 2.29714 2.32995 2.35953 2.38218 2.42954 2.45204 2.46051 2.52611 2.52636 2.59634 2.61628 2.68093 2.70304 2.70450 2.71195 2.73814 2.76654 2.79502 2.80034 2.84125 2.88888 2.94016 3.07796 3.08684 3.09417 3.09900 3.10522 3.11444 3.12767 3.14300 3.16371 3.17585 3.18415 3.20144 3.21320 3.28492 3.30287 3.30741 3.31451 3.33192 3.33617 3.34661 3.48217 3.51878 3.66343 3.68779 3.70980 3.71965 3.74274 3.78152 3.80181 3.80530 3.82099 3.84089 3.84385 3.87362 3.88436 3.88976 3.89775 3.91297 3.91621 3.92557 3.93372 3.95560 3.96286 3.96864 4.09607 4.21511 4.24124 4.37002 4.64159 4.68966 4.98200 4.99978 5.00541 5.01766 5.02325 5.09726 5.19931 5.33722 5.38619 5.39020 5.39451 5.42330 5.47589 5.55291 5.64120 5.65348 5.65815 5.68916 5.69437 5.72547 5.74371 6.30627 6.35070 6.35096 6.38532 6.42064 6.45676 6.47702 6.63232 6.68369 14.55855 49.87777 49.88579 49.89560 49.91121 49.93468 49.96769 49.98530 66.82787 66.84085 66.85340 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 -0.624127 0.477305 0.425400 0.368524 -0.703919 0.378363 -0.797356 0.494457 0.314317 0.342469 -0.777290 0.446440 -0.690343 0.321647 0.338903 -0.727610 0.372089 0.406856 -0.676567 0.363233 0.332534 1.041856 -0.492236 -0.465921 -0.469024 -0.00000 -1.0904 -2.1625 3.7854 4.4939 -83.0441 -83.0253 -56.5829 -7.6086 -2.8600 -15.8196 -8.8267 -8.8078 17.6345 -7.6086 -2.8600 -15.8196 51.4905 4.9078 31.7318 -12.7503 -1.4966 48.4839 -6.5235 -5.2394 16.5654 -19.1565 -1579.9484 -1430.4851 -322.4574 -55.7731 30.7549 -15.7194 -89.7113 -36.0677 -90.5697 -483.4121 -278.6501 -225.8067 -19.7282 -21.4923 6.7399 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0759023 RMSD=7.121e-09 Dipole=0.8924375,-0.874723,-1.2507274 Quadrupole=-11.4816539,6.2462499,5.2354041,-9.5408692,-6.1889502,8.6784588 PG=C01 [X(B1F3H14O7)] 0 1.2743923702 1.2354081924 1.2712407564 0 1.6305239823 0.2716665969 1.4180795084 0 1.6437278573 1.5206067197 0.3527106549 0 2.1949823982 -1.298617956 0.4704573136 0 -0.5331961593 2.6009050046 -1.610313734 0 -0.8808861858 2.0927094925 -0.8493981667 0 -1.2532936409 1.0849233184 0.6701539651 0 0.2743163923 1.1647558478 1.1318224218 0 -0.9554082814 2.2109278634 -2.3858062807 0 -1.8369598695 1.5754364995 1.2627777722 0 2.179198275 -1.1316559078 1.4342367566 0 1.4648472476 -1.7140523954 1.7867537553 0 0.0958213845 -2.6134468477 2.4153883317 0 0.054406001 -3.4858721277 2.0038586097 0 -0.6633175886 -2.1251032848 2.0507576599 0 2.0460544477 1.7637893229 -1.1155022662 0 2.0759464075 0.826235408 -1.3960039982 0 1.1811421378 2.0969719761 -1.4485651702 0 1.8025464447 -1.0160041076 -1.3447155755 0 1.9876685785 -1.6267393322 -2.0691283121 0 0.837777858 -1.0290018565 -1.2253398296 0 -1.8127634662 -0.2017549497 0.2929323614 0 -0.9005514911 -0.834036984 -0.5953792294 0 -1.9876073075 -1.0509935722 1.4322282985 0 -3.0635298707 -0.0668044039 -0.3425737777 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:1.2744,1.2354,1.2712;1.6305,.2717,1.4181;1.6437,1.5206,.3527;2.195,-1.2986,.4705;-.5332,2.6009,-1.6103;-.8809,2.0927,-.8494;-1.2533,1.0849,.6702;.2743,1.1648,1.1318;-.9554,2.2109,-2.3858;-1.837,1.5754,1.2628;2.1792,-1.1317,1.4342;1.4648,-1.7141,1.7868;.0958,-2.6134,2.4154;.0544,-3.4859,2.0039;-.6633,-2.1251,2.0508;2.0461,1.7638,-1.1155;2.0759,.8262,-1.396;1.1811,2.097,-1.4486;1.8025,-1.016,-1.3447;1.9877,-1.6267,-2.0691;.8378,-1.029,-1.2253;-1.8128,-.2018,.2929;-.9006,-.834,-.5954;-1.9876,-1.051,1.4322;-3.0635,-.0668,-.3426; 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/ CONF62 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 51 815.0331933062 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) -0.0269354950 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.037877 0.000000 1.030264 1.641657 0.000000 2.812477 1.918957 2.875026 0.000000 3.665421 4.390695 3.124021 5.194116 0.000000 3.142817 3.842504 2.854127 4.764881 0.978848 0.000000 2.602527 3.088233 2.946748 4.196636 2.831479 1.861010 0.000000 1.012216 1.648894 1.615219 3.192894 3.199049 2.474030 1.597843 0.000000 4.392908 4.991726 3.838167 5.513630 0.965264 1.542750 3.270400 3.870454 0.000000 3.129889 3.707746 3.598113 5.014431 3.317535 2.375486 0.965646 2.154831 3.806987 0.000000 2.539337 1.506857 2.913919 0.978262 5.527964 4.997563 4.156807 2.998923 5.965849 4.846367 0.000000 3.000224 2.026438 3.542809 1.561512 5.843894 5.190684 4.058245 3.183369 6.218791 4.690119 0.986788 0.000000 4.184709 3.416697 4.872479 3.149287 6.617507 5.810396 4.306262 3.994273 6.887027 4.755092 2.738398 1.754515 0.000000 4.931083 4.116598 5.506093 3.423079 7.103265 6.335331 4.937714 4.736787 7.262397 5.453743 3.222041 2.275044 0.965504 0.000000 3.956691 3.377351 4.636488 3.369022 5.979593 5.123298 3.543785 3.542142 6.210441 3.961356 3.073586 2.183517 0.973513 1.539162 0.000000 2.563433 2.969534 1.541640 3.451925 2.756471 2.957361 3.812496 2.923759 3.289739 4.557356 3.860376 4.566867 5.952377 6.423085 5.699946 0.000000 2.814979 2.902587 1.930536 2.830698 3.162753 3.262759 3.926801 3.122559 3.476520 4.789703 3.443002 4.117821 5.502638 5.851492 5.300390 0.979072 0.000000 2.854528 3.428022 1.946992 4.029957 1.794176 2.147319 3.382261 2.889595 2.335863 4.090516 4.441925 5.007163 6.188385 6.660099 5.785604 0.984893 1.555059 0.000000 3.491566 3.052986 3.056284 1.878491 4.313730 4.136454 4.220397 3.636543 4.370729 5.173064 2.806745 3.226052 4.427541 4.513224 4.340487 2.799837 1.863122 3.176090 0.000000 4.456312 3.986492 3.986149 2.569073 4.943505 4.852901 5.035933 4.579750 4.846615 5.998609 3.543354 3.892145 4.966243 4.876792 4.924384 3.522570 2.545187 3.860260 0.965423 0.000000 3.398691 3.050877 3.104884 2.188704 3.899230 3.583325 3.526210 3.268987 3.880637 4.486430 2.980486 3.152018 4.039290 4.132506 3.766635 3.044943 2.236983 3.152688 0.972213 1.546453 0.000000 3.543029 3.653261 3.862310 4.158924 3.621400 2.727248 1.452874 2.631918 3.705636 2.024746 4.254768 3.906569 3.736813 4.147170 2.847884 4.553848 4.362492 4.156974 4.051587 4.696083 3.164626 0.000000 3.535146 3.418032 3.593964 3.306686 3.600537 2.937815 2.325599 2.891144 3.532768 3.183578 3.700375 3.470460 3.636452 3.834085 2.953840 3.962539 3.501006 3.694887 2.810935 3.337983 1.859207 1.421622 0.000000 3.986752 3.852337 4.578764 4.298881 4.970788 4.039000 2.383719 3.180580 5.126690 2.636199 4.167587 3.533380 2.783620 3.228810 1.813845 5.539347 5.294842 5.315038 4.698713 5.328583 3.878911 1.431702 2.310834 0.000000 4.808089 5.024799 5.016131 5.461715 3.889271 3.111962 2.372562 3.851208 3.715783 2.603571 5.637124 5.268174 4.906449 5.188188 3.965558 5.482367 5.321790 4.891052 5.058060 5.561384 4.114037 1.409431 2.308903 2.296989 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:-.8339,-1.0547,-1.6655;-.1923,-1.7329,-1.2119;-1.708,-1.1084,-1.1227;.1823,-2.576,.4707;-2.7594,1.662,-.1334;-1.8225,1.6546,-.4166;-.0821,1.346,-.9989;-.4723,-.129,-1.4732;-2.7551,2.0826,.7354;.129,1.9224,-1.7445;.6174,-2.7068,-.3956;1.5181,-2.3164,-.2952;3.0608,-1.4865,-.1968;3.4729,-1.6522,.6605;2.7959,-.55,-.1736;-2.878,-1.0919,-.1191;-2.3719,-1.3722,.6708;-2.9715,-.1162,-.0229;-.9041,-1.7429,1.7569;-.948,-1.965,2.6954;-.4504,-.8845,1.7072;.8512,1.5122,.1021;.4459,.6482,1.1558;2.1831,1.1538,-.2818;.879,2.8402,.5736; 0.7025539 0.6513941 0.4348662 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= 1.22D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075902276854 -860.075902277 1 8.572806694737e+02 -3.668644885656e+03 1.136271392459e+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 7.7968 159.02 0.0440 0.000 49 52 -0.15506 51 52 0.64170 51 53 0.18509 51 54 -0.10779 -859.789375414 2 Singlet-A 7.9042 156.86 0.0260 0.000 47 52 -0.14963 48 52 0.18359 49 52 0.63167 51 52 0.12159 3 Singlet-A 7.9493 155.97 0.0548 0.000 48 52 -0.15288 50 52 0.62416 50 53 -0.25340 4 Singlet-A 8.0689 153.66 0.1325 0.000 46 52 -0.27956 46 54 0.11972 48 52 0.56039 49 52 -0.14459 50 52 0.15126 51 52 -0.10107 5 Singlet-A 8.1178 152.73 0.0032 0.000 46 52 0.54901 46 54 -0.14934 47 52 -0.23940 48 52 0.25136 49 52 -0.14243 6 Singlet-A 8.1711 151.73 0.0163 0.000 46 52 0.23277 47 52 0.61045 48 52 0.11534 48 53 -0.11185 7 Singlet-A 8.6734 142.95 0.0155 0.000 51 52 -0.21749 51 53 0.59082 51 54 -0.23807 51 56 -0.11687 8 Singlet-A 8.6988 142.53 0.0248 0.000 48 52 -0.10664 48 53 -0.13006 50 52 0.26447 50 53 0.59830 50 54 -0.10168 50 56 0.10814 9 Singlet-A 8.7561 141.60 0.0066 0.000 47 53 -0.12527 48 53 0.16393 48 54 0.11471 49 52 -0.11379 49 53 0.50866 49 54 0.34416 49 55 -0.11744 10 Singlet-A 8.7991 140.91 0.0101 0.000 45 52 -0.15173 49 53 0.11772 51 53 0.27815 51 54 0.60407 11 Singlet-A 8.8420 140.22 0.0044 0.000 45 52 -0.22055 47 54 -0.10965 48 53 -0.11469 48 54 0.13120 49 53 -0.35435 49 54 0.51295 12 Singlet-A 8.8708 139.77 0.0378 0.000 45 52 0.61795 49 53 -0.12038 49 54 0.16254 51 54 0.17509 13 Singlet-A 8.8912 139.45 0.0198 0.000 46 52 -0.10005 46 54 -0.19149 47 53 0.12068 48 52 0.13491 48 53 0.48134 48 54 0.16375 49 53 -0.12075 50 53 0.17210 50 54 0.25695 14 Singlet-A 8.9422 138.65 0.0079 0.000 46 52 0.17345 46 53 0.27759 46 54 0.25533 48 53 0.37155 48 54 -0.24439 50 54 -0.28266 15 Singlet-A 8.9668 138.27 0.0086 0.000 44 52 -0.10146 46 52 0.11350 46 53 0.20356 46 54 0.24401 48 53 -0.11119 48 54 -0.15683 50 54 0.55291 16 Singlet-A 9.0111 137.59 0.0047 0.000 47 53 0.63487 49 53 0.17655 50 54 -0.10163 17 Singlet-A 9.0168 137.50 0.0049 0.000 46 53 0.21346 46 54 0.18333 47 54 -0.24215 48 54 0.49547 49 54 -0.21009 51 55 -0.15072 18 Singlet-A 9.0657 136.76 0.0059 0.000 44 52 0.64502 46 53 0.13025 49 55 -0.14470 19 Singlet-A 9.0761 136.61 0.0072 0.000 44 52 -0.15414 46 53 0.13082 47 54 0.32254 48 54 0.21129 51 55 0.52428 20 Singlet-A 9.0870 136.44 0.0004 0.000 46 53 0.22493 47 53 -0.12765 47 54 0.37280 48 54 0.13216 49 54 0.11139 49 55 0.39903 51 55 -0.25360 PT3470.500S Tue Apr 25 06:14:13 2023 -24.64823 -24.64645 -24.63934 -19.17477 -19.13951 -19.13224 -19.13161 -19.12849 -19.12769 -19.12763 -6.85858 -1.19971 -1.15818 -1.15285 -1.08017 -1.03040 -1.02554 -1.02103 -1.01638 -1.01007 -1.00430 -0.58334 -0.57439 -0.56286 -0.55153 -0.54677 -0.53889 -0.53611 -0.53045 -0.52320 -0.50210 -0.49605 -0.44539 -0.43110 -0.42312 -0.42260 -0.41695 -0.41492 -0.40422 -0.39988 -0.39673 -0.38879 -0.38700 -0.37137 -0.36414 -0.33561 -0.33479 -0.33179 -0.32920 -0.32816 -0.32404 -0.00608 0.01980 0.02325 0.03244 0.06071 0.07764 0.08136 0.09175 0.10630 0.11706 0.12157 0.12642 0.13864 0.14547 0.14758 0.14777 0.15310 0.16511 0.17519 0.18127 0.18572 0.19208 0.19369 0.19894 0.21079 0.21709 0.22567 0.23164 0.23938 0.24070 0.24370 0.24503 0.25490 0.25527 0.26274 0.26992 0.27378 0.27542 0.28056 0.28551 0.29130 0.29693 0.29849 0.30744 0.31274 0.31896 0.33009 0.33308 0.34995 0.35514 0.37135 0.39629 0.40141 0.41216 0.42024 0.45060 0.47051 0.48163 0.48366 0.48759 0.50048 0.50840 0.52576 0.52772 0.54067 0.55377 0.56273 0.57224 0.58069 0.59058 0.60708 0.60782 0.62313 0.63646 0.64985 0.65236 0.66058 0.69086 0.69590 0.77446 0.93359 0.94454 0.95962 0.96559 0.97370 0.97835 0.98681 0.99514 1.00523 1.01031 1.02781 1.03363 1.05489 1.05724 1.06572 1.07440 1.08892 1.10443 1.12268 1.13350 1.14399 1.17332 1.19350 1.21435 1.23926 1.25092 1.27587 1.27822 1.29341 1.31424 1.31799 1.32971 1.34140 1.35003 1.35594 1.36586 1.37563 1.38398 1.39046 1.40160 1.41064 1.41424 1.43936 1.44924 1.46135 1.46693 1.47806 1.48991 1.50522 1.50993 1.53963 1.54438 1.56679 1.57690 1.58499 1.59076 1.61894 1.64579 1.65269 1.68345 1.70899 1.72721 1.73660 1.75283 1.75728 1.79063 1.80575 1.83772 1.86947 1.94131 2.00525 2.02359 2.02941 2.04793 2.07354 2.11191 2.13558 2.20626 2.21788 2.23581 2.26197 2.27624 2.29714 2.32995 2.35953 2.38218 2.42954 2.45204 2.46051 2.52611 2.52636 2.59634 2.61628 2.68093 2.70304 2.70450 2.71195 2.73814 2.76654 2.79502 2.80034 2.84125 2.88888 2.94016 3.07796 3.08684 3.09417 3.09900 3.10522 3.11444 3.12767 3.14300 3.16371 3.17585 3.18415 3.20144 3.21320 3.28492 3.30287 3.30741 3.31451 3.33192 3.33617 3.34661 3.48217 3.51878 3.66343 3.68779 3.70980 3.71965 3.74274 3.78152 3.80181 3.80530 3.82099 3.84089 3.84385 3.87362 3.88436 3.88976 3.89775 3.91297 3.91621 3.92557 3.93372 3.95560 3.96286 3.96864 4.09607 4.21511 4.24124 4.37002 4.64159 4.68966 4.98200 4.99978 5.00541 5.01766 5.02325 5.09726 5.19931 5.33722 5.38619 5.39020 5.39451 5.42330 5.47589 5.55291 5.64120 5.65348 5.65815 5.68916 5.69437 5.72547 5.74371 6.30627 6.35070 6.35096 6.38532 6.42064 6.45676 6.47702 6.63232 6.68369 14.55855 49.87777 49.88579 49.89560 49.91121 49.93468 49.96769 49.98530 66.82787 66.84085 66.85340 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 -0.624127 0.477305 0.425400 0.368524 -0.703919 0.378363 -0.797356 0.494457 0.314317 0.342469 -0.777290 0.446440 -0.690343 0.321647 0.338903 -0.727610 0.372089 0.406856 -0.676567 0.363233 0.332534 1.041856 -0.492236 -0.465921 -0.469024 -0.00000 -1.0904 -2.1625 3.7854 4.4939 -83.0441 -83.0253 -56.5829 -7.6086 -2.8600 -15.8196 -8.8267 -8.8078 17.6345 -7.6086 -2.8600 -15.8196 51.4905 4.9078 31.7318 -12.7503 -1.4966 48.4839 -6.5235 -5.2394 16.5654 -19.1565 -1579.9484 -1430.4851 -322.4574 -55.7731 30.7549 -15.7194 -89.7113 -36.0677 -90.5697 -483.4121 -278.6501 -225.8067 -19.7282 -21.4923 6.7399 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0759023 RMSD=7.121e-09 PG=C01 [X(B1F3H14O7)] 0 1.2743923702 1.2354081924 1.2712407564 0 1.6305239823 0.2716665969 1.4180795084 0 1.6437278573 1.5206067197 0.3527106549 0 2.1949823982 -1.298617956 0.4704573136 0 -0.5331961593 2.6009050046 -1.610313734 0 -0.8808861858 2.0927094925 -0.8493981667 0 -1.2532936409 1.0849233184 0.6701539651 0 0.2743163923 1.1647558478 1.1318224218 0 -0.9554082814 2.2109278634 -2.3858062807 0 -1.8369598695 1.5754364995 1.2627777722 0 2.179198275 -1.1316559078 1.4342367566 0 1.4648472476 -1.7140523954 1.7867537553 0 0.0958213845 -2.6134468477 2.4153883317 0 0.054406001 -3.4858721277 2.0038586097 0 -0.6633175886 -2.1251032848 2.0507576599 0 2.0460544477 1.7637893229 -1.1155022662 0 2.0759464075 0.826235408 -1.3960039982 0 1.1811421378 2.0969719761 -1.4485651702 0 1.8025464447 -1.0160041076 -1.3447155755 0 1.9876685785 -1.6267393322 -2.0691283121 0 0.837777858 -1.0290018565 -1.2253398296 0 -1.8127634662 -0.2017549497 0.2929323614 0 -0.9005514911 -0.834036984 -0.5953792294 0 -1.9876073075 -1.0509935722 1.4322282985 0 -3.0635298707 -0.0668044039 -0.3425737777 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:1.2744,1.2354,1.2712;1.6305,.2717,1.4181;1.6437,1.5206,.3527;2.195,-1.2986,.4705;-.5332,2.6009,-1.6103;-.8809,2.0927,-.8494;-1.2533,1.0849,.6702;.2743,1.1648,1.1318;-.9554,2.2109,-2.3858;-1.837,1.5754,1.2628;2.1792,-1.1317,1.4342;1.4648,-1.7141,1.7868;.0958,-2.6134,2.4154;.0544,-3.4859,2.0039;-.6633,-2.1251,2.0508;2.0461,1.7638,-1.1155;2.0759,.8262,-1.396;1.1811,2.097,-1.4486;1.8025,-1.016,-1.3447;1.9877,-1.6267,-2.0691;.8378,-1.029,-1.2253;-1.8128,-.2018,.2929;-.9006,-.834,-.5954;-1.9876,-1.051,1.4322;-3.0635,-.0668,-.3426; 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/ CONF62 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 51 815.0331933062 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) -0.0269354950 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.037877 0.000000 1.030264 1.641657 0.000000 2.812477 1.918957 2.875026 0.000000 3.665421 4.390695 3.124021 5.194116 0.000000 3.142817 3.842504 2.854127 4.764881 0.978848 0.000000 2.602527 3.088233 2.946748 4.196636 2.831479 1.861010 0.000000 1.012216 1.648894 1.615219 3.192894 3.199049 2.474030 1.597843 0.000000 4.392908 4.991726 3.838167 5.513630 0.965264 1.542750 3.270400 3.870454 0.000000 3.129889 3.707746 3.598113 5.014431 3.317535 2.375486 0.965646 2.154831 3.806987 0.000000 2.539337 1.506857 2.913919 0.978262 5.527964 4.997563 4.156807 2.998923 5.965849 4.846367 0.000000 3.000224 2.026438 3.542809 1.561512 5.843894 5.190684 4.058245 3.183369 6.218791 4.690119 0.986788 0.000000 4.184709 3.416697 4.872479 3.149287 6.617507 5.810396 4.306262 3.994273 6.887027 4.755092 2.738398 1.754515 0.000000 4.931083 4.116598 5.506093 3.423079 7.103265 6.335331 4.937714 4.736787 7.262397 5.453743 3.222041 2.275044 0.965504 0.000000 3.956691 3.377351 4.636488 3.369022 5.979593 5.123298 3.543785 3.542142 6.210441 3.961356 3.073586 2.183517 0.973513 1.539162 0.000000 2.563433 2.969534 1.541640 3.451925 2.756471 2.957361 3.812496 2.923759 3.289739 4.557356 3.860376 4.566867 5.952377 6.423085 5.699946 0.000000 2.814979 2.902587 1.930536 2.830698 3.162753 3.262759 3.926801 3.122559 3.476520 4.789703 3.443002 4.117821 5.502638 5.851492 5.300390 0.979072 0.000000 2.854528 3.428022 1.946992 4.029957 1.794176 2.147319 3.382261 2.889595 2.335863 4.090516 4.441925 5.007163 6.188385 6.660099 5.785604 0.984893 1.555059 0.000000 3.491566 3.052986 3.056284 1.878491 4.313730 4.136454 4.220397 3.636543 4.370729 5.173064 2.806745 3.226052 4.427541 4.513224 4.340487 2.799837 1.863122 3.176090 0.000000 4.456312 3.986492 3.986149 2.569073 4.943505 4.852901 5.035933 4.579750 4.846615 5.998609 3.543354 3.892145 4.966243 4.876792 4.924384 3.522570 2.545187 3.860260 0.965423 0.000000 3.398691 3.050877 3.104884 2.188704 3.899230 3.583325 3.526210 3.268987 3.880637 4.486430 2.980486 3.152018 4.039290 4.132506 3.766635 3.044943 2.236983 3.152688 0.972213 1.546453 0.000000 3.543029 3.653261 3.862310 4.158924 3.621400 2.727248 1.452874 2.631918 3.705636 2.024746 4.254768 3.906569 3.736813 4.147170 2.847884 4.553848 4.362492 4.156974 4.051587 4.696083 3.164626 0.000000 3.535146 3.418032 3.593964 3.306686 3.600537 2.937815 2.325599 2.891144 3.532768 3.183578 3.700375 3.470460 3.636452 3.834085 2.953840 3.962539 3.501006 3.694887 2.810935 3.337983 1.859207 1.421622 0.000000 3.986752 3.852337 4.578764 4.298881 4.970788 4.039000 2.383719 3.180580 5.126690 2.636199 4.167587 3.533380 2.783620 3.228810 1.813845 5.539347 5.294842 5.315038 4.698713 5.328583 3.878911 1.431702 2.310834 0.000000 4.808089 5.024799 5.016131 5.461715 3.889271 3.111962 2.372562 3.851208 3.715783 2.603571 5.637124 5.268174 4.906449 5.188188 3.965558 5.482367 5.321790 4.891052 5.058060 5.561384 4.114037 1.409431 2.308903 2.296989 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:-.8339,-1.0547,-1.6655;-.1923,-1.7329,-1.2119;-1.708,-1.1084,-1.1227;.1823,-2.576,.4707;-2.7594,1.662,-.1334;-1.8225,1.6546,-.4166;-.0821,1.346,-.9989;-.4723,-.129,-1.4732;-2.7551,2.0826,.7354;.129,1.9224,-1.7445;.6174,-2.7068,-.3956;1.5181,-2.3164,-.2952;3.0608,-1.4865,-.1968;3.4729,-1.6522,.6605;2.7959,-.55,-.1736;-2.878,-1.0919,-.1191;-2.3719,-1.3722,.6708;-2.9715,-.1162,-.0229;-.9041,-1.7429,1.7569;-.948,-1.965,2.6954;-.4504,-.8845,1.7072;.8512,1.5122,.1021;.4459,.6482,1.1558;2.1831,1.1538,-.2818;.879,2.8402,.5736; 0.7025539 0.6513941 0.4348662 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= 4.65D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081234176917 -860.116220305665 -0.034986128748 -860.116377470221 -0.000157164556 -860.116527904127 -0.000150433907 -860.116536303057 -0.000008398930 -860.116537189887 -0.000000886830 -860.116537216094 -0.000000026207 -860.116537226560 -0.000000010467 -860.116537226647 -0.000000000087 -860.116537226717 -0.000000000070 -860.116537227 10 8.571628049831e+02 -3.668948796383e+03 1.136652532727e+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. PT1585S Tue Apr 25 06:17:32 2023 -24.64650 -24.64463 -24.63757 -19.17412 -19.13910 -19.13189 -19.12963 -19.12831 -19.12750 -19.12746 -6.84836 -1.19606 -1.15533 -1.14987 -1.07898 -1.02929 -1.02433 -1.01964 -1.01452 -1.00883 -1.00290 -0.58020 -0.57307 -0.56171 -0.55012 -0.54478 -0.53768 -0.53483 -0.52923 -0.52069 -0.49925 -0.49323 -0.44440 -0.43063 -0.42301 -0.42176 -0.41672 -0.41382 -0.40417 -0.39972 -0.39639 -0.38820 -0.38642 -0.37062 -0.36311 -0.33569 -0.33484 -0.33183 -0.32879 -0.32837 -0.32426 -0.00649 0.01914 0.02275 0.03183 0.05897 0.07569 0.07950 0.08818 0.10382 0.11485 0.11940 0.12511 0.13553 0.14202 0.14489 0.14546 0.14998 0.16083 0.17274 0.17842 0.18388 0.18838 0.19131 0.19495 0.20582 0.21359 0.22095 0.22375 0.23057 0.23491 0.23664 0.23924 0.24173 0.25052 0.25568 0.25984 0.26686 0.26697 0.27489 0.27970 0.28243 0.28479 0.29296 0.29590 0.30293 0.30946 0.31432 0.32093 0.34075 0.34512 0.36398 0.38724 0.39330 0.39476 0.40574 0.41640 0.42669 0.44587 0.45931 0.46274 0.46990 0.47976 0.48708 0.48825 0.50471 0.51477 0.52030 0.53054 0.53642 0.53986 0.54815 0.55538 0.56250 0.57731 0.58578 0.59008 0.59707 0.60652 0.61264 0.62122 0.62959 0.64160 0.64656 0.66747 0.68676 0.69058 0.70083 0.71036 0.72063 0.72158 0.74279 0.75816 0.76241 0.77119 0.78370 0.79035 0.80413 0.82844 0.83733 0.85446 0.86165 0.87150 0.87825 0.88266 0.89557 0.90603 0.91598 0.92470 0.93090 0.94303 0.95181 0.95302 0.96987 0.97690 0.98294 0.98837 1.00033 1.00998 1.02004 1.02522 1.03093 1.03763 1.04202 1.05428 1.06873 1.07968 1.09047 1.09363 1.10682 1.11015 1.12693 1.13315 1.13750 1.15120 1.15993 1.16509 1.17883 1.18235 1.19654 1.20455 1.21520 1.22121 1.23014 1.24066 1.24852 1.25865 1.27221 1.28441 1.28766 1.29004 1.30501 1.31053 1.32541 1.32933 1.34517 1.34869 1.36055 1.36546 1.37601 1.38736 1.39608 1.40432 1.41699 1.42208 1.43028 1.43508 1.44770 1.45307 1.47182 1.47289 1.47934 1.51663 1.52135 1.53683 1.55124 1.56362 1.56633 1.56750 1.57334 1.58977 1.60981 1.61811 1.64415 1.65037 1.66154 1.67062 1.68793 1.69658 1.70974 1.71489 1.74194 1.75116 1.79014 1.79457 1.80992 1.82357 1.83311 1.85288 1.88469 1.89728 1.92520 1.93687 1.94672 1.96106 2.01344 2.02022 2.05990 2.08606 2.13370 2.13938 2.14927 2.19279 2.20999 2.22760 2.24245 2.25821 2.28961 2.30130 2.37462 2.38324 2.44654 2.46120 2.54131 2.56885 2.62273 2.67456 2.70734 2.71674 2.73666 2.76475 2.77489 2.78894 2.80409 2.80565 2.81495 2.82705 2.85834 2.86256 2.90020 2.95410 2.97512 3.00344 3.04193 3.09104 3.13720 3.15939 3.17068 3.18172 3.21894 3.22763 3.24111 3.25976 3.28244 3.29282 3.31296 3.32636 3.34400 3.36013 3.37673 3.39040 3.40229 3.43522 3.44531 3.44855 3.45362 3.45826 3.46449 3.48610 3.49349 3.51103 3.51595 3.53511 3.54166 3.55904 3.58175 3.60392 3.61973 3.62268 3.64411 3.73194 3.79101 3.81406 3.83611 3.87093 3.91836 3.92918 3.97665 4.02409 4.03505 4.04523 4.06519 4.07749 4.09834 4.11500 4.16003 4.19159 4.20533 4.21192 4.22822 4.25269 4.26671 4.28935 4.30453 4.32753 4.33404 4.35886 4.36497 4.40240 4.43440 4.62958 4.63478 4.64672 4.65272 4.65557 4.66591 4.67685 4.68427 4.69073 4.71598 4.73186 4.74563 4.75491 4.76033 4.78116 4.79776 4.85239 4.85636 4.87164 4.88821 4.89447 4.90385 4.92144 4.94397 4.95442 4.96625 4.97520 5.00659 5.02549 5.03033 5.04673 5.04840 5.06137 5.07571 5.13764 5.15114 5.15295 5.15731 5.16472 5.17182 5.18844 5.19951 5.23647 5.25118 5.25677 5.28114 5.29660 5.31659 5.31981 5.33830 5.34994 5.35343 5.36692 5.37647 5.38718 5.39908 5.40138 5.42400 5.43218 5.44442 5.45709 5.45971 5.49776 5.51519 5.52215 5.55080 5.57016 5.57405 5.58427 5.59306 5.60770 5.61259 5.64012 5.65425 5.66165 5.66568 5.70631 5.72534 5.73696 5.75322 5.77198 5.78329 5.81583 5.83235 5.87103 5.87941 5.94455 5.96396 5.97495 6.13580 6.40129 6.43737 6.49479 6.50221 6.51682 6.59521 6.64736 6.65320 6.65513 6.66146 6.68485 6.71669 6.72113 6.73328 6.74472 6.79261 6.81234 6.86379 6.87556 6.92357 6.93988 6.95695 6.96878 6.97962 6.99795 7.00348 7.01297 7.03338 7.03515 7.06561 7.09072 7.11407 7.12967 7.14014 7.18139 7.24823 7.33671 7.36411 7.39265 7.42461 7.44891 7.66080 8.04852 8.08747 14.35447 14.36582 14.37969 14.38678 14.38891 14.39257 14.40457 14.41349 14.41584 14.42734 14.43947 14.44090 14.45012 14.45656 14.46094 14.47350 14.47835 14.49465 14.51514 14.52492 14.59387 14.66624 14.67196 14.67591 14.68164 14.69687 14.70958 14.85385 14.90289 14.99153 15.05139 15.06069 15.07378 15.07622 15.08275 16.00625 19.32781 19.35414 19.35890 19.37498 19.38115 19.39260 19.40251 19.42848 19.45647 19.47614 19.50639 19.55939 19.58087 19.62325 19.71534 50.01153 50.01518 50.03316 50.03960 50.06608 50.09069 50.17811 66.99725 67.06183 67.07703 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 -0.824023 0.579389 0.558500 0.371733 -0.777127 0.475522 -1.024158 0.634925 0.289661 0.323546 -0.850253 0.488722 -0.736015 0.294866 0.400815 -0.872251 0.391705 0.468462 -0.690305 0.321466 0.418953 1.228024 -0.518092 -0.444985 -0.509079 -0.00000 -1.2579 -2.4136 3.4360 4.3833 -81.6745 -81.7857 -56.2326 -7.4316 -2.7589 -15.2992 -8.4436 -8.5548 16.9983 -7.4316 -2.7589 -15.2992 47.8401 1.7520 30.2840 -12.8294 -2.4779 45.9505 -6.5593 -5.7395 15.3886 -18.3534 -1557.8864 -1416.6968 -321.0626 -56.5698 31.5671 -15.2887 -86.4409 -35.1122 -88.3711 -475.8791 -276.9008 -223.6523 -18.3501 -22.1862 6.7925 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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/ CONF62 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1165372 RMSD=2.358e-09 Dipole=1.0143401,-0.7765664,-1.1584835 Quadrupole=-11.1555841,6.0892252,5.0663588,-9.2280767,-5.9815462,8.3289916 PG=C01 [X(B1F3H14O7)] 0 1.2743923702 1.2354081924 1.2712407564 0 1.6305239823 0.2716665969 1.4180795084 0 1.6437278573 1.5206067197 0.3527106549 0 2.1949823982 -1.298617956 0.4704573136 0 -0.5331961593 2.6009050046 -1.610313734 0 -0.8808861858 2.0927094925 -0.8493981667 0 -1.2532936409 1.0849233184 0.6701539651 0 0.2743163923 1.1647558478 1.1318224218 0 -0.9554082814 2.2109278634 -2.3858062807 0 -1.8369598695 1.5754364995 1.2627777722 0 2.179198275 -1.1316559078 1.4342367566 0 1.4648472476 -1.7140523954 1.7867537553 0 0.0958213845 -2.6134468477 2.4153883317 0 0.054406001 -3.4858721277 2.0038586097 0 -0.6633175886 -2.1251032848 2.0507576599 0 2.0460544477 1.7637893229 -1.1155022662 0 2.0759464075 0.826235408 -1.3960039982 0 1.1811421378 2.0969719761 -1.4485651702 0 1.8025464447 -1.0160041076 -1.3447155755 0 1.9876685785 -1.6267393322 -2.0691283121 0 0.837777858 -1.0290018565 -1.2253398296 0 -1.8127634662 -0.2017549497 0.2929323614 0 -0.9005514911 -0.834036984 -0.5953792294 0 -1.9876073075 -1.0509935722 1.4322282985 0 -3.0635298707 -0.0668044039 -0.3425737777