Gaussian 16 GINC-CIBELES2-091 LAMSABHI Optimization 8h2O-BF3/ CONF9 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5823,-1.8299,.5062;-.0331,-1.5754,-.7205;-.0771,-2.87,1.155;1.9236,-2.1366,.3086;.5178,-.6198,1.3887;1.1902,.147,1.1413;-.434,-.1923,1.4729;.2942,3.4438,1.9068;-1.0981,1.8895,-1.2237;-1.7491,.4216,1.5312;-1.7263,1.1087,.8263;2.1041,1.2124,.8038;1.5908,2.0542,.8912;-2.359,-.2751,1.1996;2.2568,1.1071,-.1573;.6022,3.4439,.9949;-.1667,3.1229,.4775;-1.4524,2.3058,-.3972;-2.2133,2.8319,-.6636;-.431,1.1297,-2.5665;.5255,1.049,-2.3862;-.7593,.2277,-2.4931;2.2693,.7968,-1.9267;2.9152,1.2901,-2.4442;2.4902,-.1305,-2.0689;-3.2893,-1.631,.5727;-2.8447,-2.3769,.9894;-2.9949,-1.6711,-.3434; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084071/Gau-2608.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084071/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF9/ #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 8h2O-BF3/ CONF9 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 23 24 25 27 28 1.3958 1.392 1.39 1.499 1.0495 1.0468 1.4437 1.4525 0.9625 0.9909 1.6809 0.9846 0.9835 1.7334 0.9898 0.9788 1.7086 1.7599 1.7964 0.9809 1.7566 0.9627 0.9767 0.9627 1.8209 0.9636 0.9637 0.9631 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 15 15 15 21 21 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 11 17 19 17 19 19 21 22 22 21 24 25 24 25 25 27 28 28 109.6959 109.9219 110.5603 111.005 107.9642 107.6582 115.0508 114.5935 107.6491 104.198 104.3924 105.5026 106.1774 104.4121 105.0214 104.0369 104.4089 98.9332 110.7973 110.4278 106.3398 94.9017 116.6065 117.5232 106.1755 103.1377 104.0308 102.5893 116.4393 108.2473 115.8163 108.393 105.0548 101.4512 102.0798 103.7823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 18 10 12 10 12 16 20 5 5 18 10 12 10 12 16 20 6 7 9 11 13 14 15 17 21 6 7 9 11 13 14 15 17 21 12 10 20 18 16 26 23 18 23 12 10 20 18 16 26 23 18 23 9 8 1 2 7 1 1 1 1 9 8 1 2 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.6009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4135 176.7633 176.1746 176.3967 173.5801 172.6506 171.3956 174.8485 179.5207 177.5421 181.4505 186.8657 182.4813 179.5369 174.2094 179.5382 180.5922 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 6 6 15 15 6 6 6 13 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 27 28 27 28 8 17 8 17 21 24 25 21 24 25 9 11 19 9 11 19 21 22 21 22 21 22 15 24 25 15 24 25 -75.9024 49.6874 164.0965 -70.3137 44.1847 169.7745 -93.0439 17.0598 35.3351 145.4388 137.7595 27.1379 8.7416 -101.88 50.3856 -62.5342 173.5198 -58.4583 -171.3781 64.6759 38.578 -67.6786 146.8813 40.6247 59.0778 -47.874 168.2032 61.2514 60.9797 -171.6831 -52.0683 -48.385 78.9521 -161.433 -154.2239 -41.0681 82.18 -48.7457 64.4101 -172.3417 -82.5198 26.0544 20.0504 128.6246 149.3447 -102.081 14.412 -113.7948 127.9429 -92.6679 139.1253 20.8629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 372 A 360 A 560 372 937.1181108753 28 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= 360 RedAO= T EigKep= 1.63D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 65 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00111 0.00195 0.00328 0.00355 0.00412 0.00466 0.00556 0.00594 0.00648 0.00767 0.00873 0.01071 0.01356 0.01628 0.01712 0.01986 0.02134 0.02312 0.02551 0.02934 0.03038 0.03260 0.03741 0.04107 0.04457 0.04543 0.04648 0.05051 0.05258 0.05329 0.05613 0.05872 0.06122 0.06334 0.06752 0.06808 0.07262 0.07339 0.07584 0.07765 0.07958 0.08470 0.08786 0.09505 0.09681 0.10515 0.10765 0.11410 0.11911 0.12741 0.13675 0.15003 0.19553 0.22520 0.25352 0.29158 0.31506 0.35537 0.41643 0.41837 0.42617 0.46719 0.47108 0.47830 0.48967 0.50375 0.50761 0.51383 0.51946 0.52875 0.54851 0.54906 0.54979 0.55259 0.56916 0.58057 0.69131 -1.83665751e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.68058 2.66647 2.63319 2.81034 1.96494 1.95324 2.80856 2.85245 1.82429 1.87072 3.26073 1.85745 1.85573 3.36675 1.86553 1.85189 3.32952 3.43347 3.42001 1.85649 3.37018 1.82336 1.84758 1.83516 3.46782 1.82611 1.82617 1.83482 1.82468 1.88908 1.92064 1.93372 1.94159 1.88407 1.89473 2.04181 2.00316 1.88565 1.81776 1.77295 1.86314 1.82460 1.94539 1.83632 1.89304 1.83426 1.73913 1.86182 1.86754 1.86224 1.55436 2.14583 2.13828 1.93631 1.77931 1.81797 1.48435 2.00157 2.03778 2.07517 2.01815 1.84129 1.67351 1.94397 1.83202 3.14041 3.14825 3.01975 3.05811 3.06012 2.89415 3.14922 2.98367 3.02448 3.03128 3.12050 3.16482 3.37053 3.18526 2.99551 3.05393 3.21801 3.14486 -1.24274 0.99393 2.97482 -1.07169 0.86820 3.10487 -1.57792 0.35276 0.72692 2.65760 2.44690 0.47383 0.14100 -1.83207 0.61788 -1.23794 2.80989 -1.22806 -3.08388 0.96395 0.01730 -1.84664 1.87127 0.00733 1.05191 -0.84796 3.08066 1.18078 0.73185 2.80859 -1.29043 -1.20927 0.86747 3.05163 -2.51468 -0.65198 1.62236 -0.58558 1.27711 -2.73173 -1.85131 0.05483 -0.23656 1.66958 2.11184 -2.26520 0.85025 -1.15396 2.88269 -1.01762 -3.02182 1.01482 0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00007 -0.00004 0.00010 -0.00011 0.00036 0.00042 -0.00104 -0.00126 -0.00006 -0.00000 0.00073 0.00024 -0.00031 -0.00217 0.00026 -0.00007 -0.00397 0.00454 0.00175 -0.00003 0.00098 0.00002 0.00012 -0.00006 -0.00204 0.00000 0.00006 0.00002 -0.00003 0.00006 -0.00008 -0.00011 -0.00013 0.00018 0.00009 -0.00014 -0.00001 0.00062 -0.00038 0.00074 0.00012 0.00297 -0.00138 -0.00049 0.00999 0.00075 -0.00121 -0.00290 -0.00369 -0.00024 0.01275 -0.00036 -0.00521 -0.00126 0.00077 -0.00007 -0.00191 -0.00448 -0.00056 0.00268 0.00340 0.00033 -0.00084 0.00085 -0.00005 0.00107 -0.00024 0.00144 -0.00006 0.00569 -0.00078 0.00220 -0.00100 0.00034 0.00246 -0.00008 -0.00131 0.00195 0.00273 -0.00127 -0.00197 0.00353 -0.00204 0.00003 0.00080 -0.00008 0.00069 -0.00008 0.00069 -0.00410 -0.00384 -0.00379 -0.00353 0.00059 -0.00031 -0.00020 -0.00110 0.00468 0.00548 0.00149 0.00413 0.00493 0.00095 0.00367 0.00415 0.00351 0.00398 0.01607 0.01230 0.01591 0.01214 0.00111 0.00253 -0.00175 -0.00109 0.00033 -0.00395 -0.02257 -0.02244 -0.01351 -0.01192 -0.01179 -0.00286 -0.00481 -0.00463 0.00763 0.00782 -0.00200 -0.00181 -0.00116 0.00453 -0.00212 -0.00194 0.00374 -0.00291 -0.00005 0.00001 -0.00006 0.00014 -0.00047 -0.00022 0.00153 0.00078 0.00008 -0.00002 -0.00036 -0.00018 0.00031 0.00199 -0.00026 0.00006 0.00402 -0.00445 -0.00167 -0.00001 -0.00058 -0.00001 -0.00012 0.00005 0.00189 -0.00000 -0.00006 0.00000 0.00002 -0.00002 0.00003 0.00007 0.00014 -0.00017 -0.00006 0.00011 -0.00006 -0.00043 0.00025 -0.00055 -0.00024 -0.00333 0.00125 0.00052 -0.01015 -0.00093 0.00110 0.00323 0.00357 0.00022 -0.01276 0.00047 0.00492 0.00077 -0.00147 0.00010 0.00248 0.00424 -0.00014 -0.00136 -0.00423 -0.00043 0.00082 -0.00024 0.00013 -0.00095 0.00020 -0.00130 -0.00002 -0.00569 0.00074 -0.00214 0.00111 -0.00031 -0.00247 0.00009 0.00123 -0.00199 -0.00236 0.00146 0.00172 -0.00418 0.00198 0.00016 -0.00043 0.00024 -0.00035 0.00021 -0.00038 0.00423 0.00387 0.00400 0.00363 -0.00046 0.00064 0.00022 0.00132 -0.00470 -0.00537 -0.00111 -0.00426 -0.00492 -0.00067 -0.00381 -0.00446 -0.00374 -0.00439 -0.01653 -0.01250 -0.01674 -0.01271 -0.00174 -0.00146 0.00188 0.00099 0.00127 0.00460 0.02265 0.02277 0.01365 0.01178 0.01191 0.00278 0.00503 0.00443 -0.00733 -0.00793 0.00186 0.00125 0.00110 -0.00483 0.00147 0.00281 -0.00313 0.00318 0.00002 -0.00003 0.00004 0.00003 -0.00011 0.00021 0.00049 -0.00047 0.00002 -0.00003 0.00036 0.00006 0.00000 -0.00018 0.00000 -0.00001 0.00005 0.00009 0.00008 -0.00004 0.00039 0.00000 -0.00000 -0.00001 -0.00015 0.00000 0.00001 0.00003 -0.00000 0.00005 -0.00004 -0.00005 0.00000 0.00001 0.00003 -0.00003 -0.00007 0.00019 -0.00013 0.00018 -0.00012 -0.00035 -0.00015 0.00004 -0.00016 -0.00017 -0.00007 0.00031 -0.00010 0.00000 -0.00001 0.00010 -0.00026 -0.00048 -0.00071 0.00003 0.00058 -0.00025 -0.00070 0.00134 -0.00083 -0.00009 -0.00001 0.00061 0.00008 0.00013 -0.00003 0.00015 -0.00008 0.00002 -0.00004 0.00004 0.00014 0.00002 -0.00000 0.00000 -0.00008 -0.00006 0.00033 0.00019 -0.00024 -0.00067 -0.00006 0.00019 0.00037 0.00016 0.00034 0.00013 0.00031 0.00013 0.00002 0.00020 0.00010 0.00014 0.00033 0.00002 0.00022 -0.00002 0.00009 0.00039 -0.00012 -0.00001 0.00029 -0.00014 -0.00031 -0.00024 -0.00041 -0.00047 -0.00021 -0.00083 -0.00057 -0.00062 0.00108 0.00013 -0.00011 0.00159 0.00064 0.00005 0.00034 0.00016 -0.00017 0.00012 -0.00006 0.00021 -0.00021 0.00031 -0.00011 -0.00014 -0.00055 -0.00005 -0.00031 -0.00064 0.00087 0.00061 0.00028 2.68060 2.66644 2.63324 2.81037 1.96483 1.95345 2.80904 2.85197 1.82431 1.87069 3.26109 1.85751 1.85574 3.36657 1.86553 1.85188 3.32957 3.43356 3.42009 1.85645 3.37057 1.82337 1.84758 1.83514 3.46767 1.82611 1.82618 1.83485 1.82468 1.88913 1.92060 1.93368 1.94159 1.88408 1.89476 2.04178 2.00309 1.88583 1.81763 1.77313 1.86302 1.82425 1.94524 1.83636 1.89287 1.83409 1.73906 1.86213 1.86744 1.86224 1.55435 2.14592 2.13802 1.93583 1.77861 1.81799 1.48493 2.00132 2.03708 2.07651 2.01732 1.84120 1.67349 1.94458 1.83210 3.14053 3.14822 3.01991 3.05803 3.06014 2.89411 3.14926 2.98381 3.02450 3.03128 3.12050 3.16475 3.37048 3.18560 2.99570 3.05369 3.21734 3.14480 -1.24254 0.99431 2.97498 -1.07136 0.86833 3.10518 -1.57779 0.35279 0.72712 2.65770 2.44703 0.47416 0.14102 -1.83186 0.61786 -1.23786 2.81028 -1.22818 -3.08389 0.96424 0.01716 -1.84695 1.87103 0.00692 1.05144 -0.84817 3.07982 1.18021 0.73123 2.80966 -1.29031 -1.20937 0.86906 3.05227 -2.51463 -0.65164 1.62252 -0.58575 1.27723 -2.73179 -1.85110 0.05462 -0.23625 1.66947 2.11171 -2.26575 0.85020 -1.15427 2.88205 -1.01674 -3.02121 1.01510 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.001386 0.000408 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.321315e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 23 24 25 27 28 1.4185 1.411 1.3934 1.4872 1.0398 1.0336 1.4862 1.5095 0.9654 0.9899 1.7255 0.9829 0.982 1.7816 0.9872 0.98 1.7619 1.8169 1.8098 0.9824 1.7834 0.9649 0.9777 0.9711 1.8351 0.9663 0.9664 0.9709 0.9656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 15 15 15 21 21 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 11 17 19 17 19 19 21 22 22 21 24 25 24 25 25 27 28 28 108.2364 110.0447 110.7943 111.2449 107.9491 108.5598 116.9872 114.7727 108.0396 104.15 101.5825 106.75 104.5419 111.4628 105.2135 108.4631 105.0952 99.6448 106.6745 107.0024 106.6983 89.0582 122.9469 122.5145 110.9423 101.947 104.1619 85.0473 114.6816 116.7561 118.8982 115.6315 105.4979 95.8848 111.3813 104.9671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 18 10 12 10 12 16 20 5 5 18 10 12 10 12 16 6 7 9 11 13 14 15 17 21 6 7 9 11 13 14 15 17 12 10 20 18 16 26 23 18 23 12 10 20 18 16 26 23 18 9 8 1 2 7 1 1 1 1 9 8 1 2 7 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 179.932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.3814 173.019 175.217 175.3317 165.8224 180.437 170.9517 173.29 173.6798 178.7913 181.331 193.1173 182.5022 171.63 174.9776 184.3782 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 6 6 15 15 6 6 6 13 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 27 28 27 28 8 17 8 17 21 24 25 21 24 25 9 11 19 9 11 19 21 22 21 22 21 22 15 24 25 15 24 -71.2036 56.9482 170.4447 -61.4036 49.744 177.8957 -90.4082 20.2119 41.6492 152.2693 140.1969 27.1482 8.0788 -104.9699 35.4019 -70.929 160.9947 -70.3625 -176.6934 55.2304 0.991 -105.8047 107.2156 0.4199 60.2702 -48.5847 176.5085 67.6536 41.9322 160.9202 -73.9364 -69.2859 49.7022 174.8456 -144.0805 -37.3558 92.9544 -33.5514 73.1733 -156.5166 -106.0724 3.1415 -13.5539 95.6601 120.9997 -129.7864 48.7157 -66.1168 165.1659 -58.3051 -173.1376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0289193671 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5823,-1.8299,.5062;-.0331,-1.5754,-.7205;-.0771,-2.87,1.1551;1.9236,-2.1366,.3087;.5177,-.6198,1.3887;1.1902,.147,1.1413;-.434,-.1923,1.4729;.2942,3.4438,1.9069;-1.0981,1.8895,-1.2237;-1.7491,.4216,1.5312;-1.7263,1.1087,.8263;2.1041,1.2124,.8038;1.5908,2.0542,.8912;-2.359,-.2751,1.1996;2.2568,1.1071,-.1573;.6022,3.4439,.9949;-.1667,3.1229,.4775;-1.4524,2.3058,-.3972;-2.2133,2.8319,-.6636;-.431,1.1297,-2.5665;.5255,1.049,-2.3862;-.7593,.2277,-2.4931;2.2693,.7968,-1.9267;2.9152,1.2901,-2.4442;2.4902,-.1305,-2.0689;-3.2893,-1.631,.5727;-2.8447,-2.3769,.9894;-2.9949,-1.6711,-.3434; 0.000000 1.395791 0.000000 1.392045 2.279411 0.000000 1.390026 2.280920 2.292846 0.000000 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6.083678 6.103172 1.816916 6.448487 6.375310 5.744433 4.763916 5.189760 5.299031 6.001189 4.602208 7.371719 8.166316 7.765648 0.000000 2.809802 2.934014 1.935511 4.069570 3.252241 4.221124 2.875650 6.288771 4.879951 2.945792 3.513797 5.652740 5.821837 2.146081 5.996122 6.360664 5.805712 4.947968 5.501445 5.069325 5.681950 4.257576 6.923642 7.774496 7.225266 0.970944 0.000000 3.983263 3.604230 3.371393 5.291832 4.352515 5.190483 3.762373 6.712235 4.771342 3.298500 3.573164 6.490867 6.503690 2.347918 6.729490 6.735572 6.007431 4.777827 5.075263 5.118998 5.918710 4.464914 7.436310 8.221925 7.810644 0.965579 1.536012 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.482,-1.2425,-.2513;1.1421,-1.0248,1.1085;2.8433,-.914,-.4243;1.2346,-2.5689,-.5991;.6813,-.362,-1.1431;-.3292,-.5857,-1.2435;.7672,.6487,-.9446;-2.2566,2.3143,-2.1004;-1.3939,1.4219,1.4312;.8889,2.1186,-.6238;.1647,2.2849,.0196;-1.7832,-.776,-1.4856;-2.155,.1385,-1.493;1.7291,2.1407,-.116;-2.217,-1.2239,-.7297;-2.6989,1.812,-1.4047;-2.2564,2.0851,-.5712;-1.3529,2.2877,.9531;-1.5708,2.9713,1.5982;-1.3367,-.1626,2.1119;-1.9834,-.7533,1.6773;-.4748,-.4841,1.8008;-3.0384,-1.9158,.727;-3.9972,-1.7968,.7442;-2.8914,-2.8542,.9047;3.3633,1.736,.5674;3.3251,.7878,.3619;3.3628,1.7823,1.5319; 0.6286636 0.4444468 0.3518450 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 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= 360 RedAO= T EigKep= 1.40D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 -2.49209018e+00 1.06836025e+00 2.27055263e+00 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000310884 0.006917918 0.005089674 -0.004867814 0.002771147 -0.008629533 -0.004799372 -0.006740679 0.004284371 0.009613144 -0.001816698 -0.001117903 -0.000459261 0.001129787 0.001167503 -0.001844503 -0.003923781 0.000409816 0.003607022 -0.002068908 -0.001159745 -0.000566829 0.000978005 0.003355137 0.000270981 0.000153747 -0.000451916 -0.002448415 0.001276024 0.001855797 0.000256658 0.001227627 -0.000515371 0.002411511 0.001865623 0.000855854 0.000550509 0.000327230 -0.000054606 -0.000835263 -0.000390098 0.000048576 0.000349237 -0.000318468 -0.002139613 0.002029441 0.001568220 -0.000616026 -0.002382291 -0.001129424 -0.001515271 0.000336700 0.000390908 0.001359583 -0.002000725 0.001608363 -0.000630482 -0.001164704 0.001764096 -0.001255041 0.003537226 -0.000206504 0.000567020 -0.001327038 -0.003637536 0.000008060 -0.002020558 0.001204610 0.001402958 0.001815879 0.002042519 -0.001551444 0.000465442 -0.003611359 -0.000139782 -0.002135350 0.001699971 0.001081958 0.001499826 -0.003303934 0.002315190 0.000419429 0.000221593 -0.004024764 0.009613144 0.002625937 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.558540798059 -936.558631035851 -0.000090237792 -936.558631556642 -0.000000520791 -936.558631886727 -0.000000330085 -936.558631932512 -0.000000045785 -936.558631932857 -0.000000000345 -936.558631933220 -0.000000000362 -936.558631933 7 9.335164456385e+02 -4.090361908287e+03 1.285355321580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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) PT46101.100S Fri May 5 11:26:43 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 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.978984 -0.422179 -0.421192 -0.446324 -0.934166 0.555907 0.564502 0.302624 0.429588 -0.886741 0.457785 -0.793527 0.443644 0.445176 0.389708 -0.707519 0.407497 -0.776520 0.345978 -0.659174 0.385312 0.298739 -0.642199 0.345468 0.316220 -0.579263 0.302179 0.299495 -0.00000 -24.65432 -24.65377 -24.64987 -19.16061 -19.14745 -19.13333 -19.13094 -19.12635 -19.12633 -19.12576 -19.12209 -6.87166 -1.20999 -1.16627 -1.16497 -1.06141 -1.03659 -1.02712 -1.02317 -1.01800 -1.00984 -1.00432 -1.00204 -0.59617 -0.57794 -0.55007 -0.54858 -0.54747 -0.54221 -0.53866 -0.53354 -0.53160 -0.52197 -0.50949 -0.50150 -0.44264 -0.44019 -0.43348 -0.42767 -0.42540 -0.40981 -0.40598 -0.40164 -0.39608 -0.39398 -0.38818 -0.37969 -0.37449 -0.36973 -0.34206 -0.33506 -0.33161 -0.32993 -0.32600 -0.32434 -0.32220 -0.00468 0.01615 0.02506 0.03333 0.05187 0.06556 0.06828 0.08466 0.09729 0.11128 0.11318 0.12110 0.13168 0.13233 0.13716 0.14177 0.14825 0.15289 0.16155 0.16586 0.17118 0.17394 0.18235 0.19226 0.19462 0.19687 0.20694 0.21026 0.21728 0.22279 0.22979 0.23504 0.23637 0.23938 0.24606 0.25136 0.25601 0.26205 0.26651 0.27349 0.28228 0.28579 0.28863 0.28951 0.29364 0.29502 0.29996 0.30616 0.31082 0.31211 0.32216 0.33082 0.34607 0.35190 0.36081 0.37250 0.38050 0.38921 0.40643 0.41814 0.42291 0.43449 0.44706 0.48092 0.48233 0.50211 0.50635 0.51442 0.52432 0.52972 0.53270 0.53796 0.54846 0.56847 0.57374 0.58340 0.58911 0.59545 0.60724 0.61618 0.63091 0.64497 0.66015 0.66651 0.67874 0.70610 0.72268 0.76921 0.92188 0.94233 0.95493 0.95913 0.97848 0.98027 0.98396 0.98808 0.99727 1.01191 1.01992 1.02391 1.05604 1.06365 1.07129 1.07630 1.08137 1.09052 1.09820 1.10757 1.11090 1.12006 1.13633 1.13747 1.15582 1.17774 1.21891 1.24621 1.25999 1.26540 1.27142 1.28430 1.29215 1.30265 1.30928 1.32158 1.32914 1.33673 1.34350 1.35842 1.36469 1.37436 1.38323 1.39305 1.39900 1.41252 1.41576 1.42672 1.43836 1.43844 1.45543 1.46931 1.47940 1.49017 1.51168 1.51971 1.52855 1.55645 1.56617 1.57494 1.59987 1.61516 1.63407 1.64646 1.65392 1.66501 1.67569 1.68793 1.70448 1.72873 1.74096 1.74411 1.77947 1.80331 1.82630 1.85249 1.88055 1.97359 1.98255 1.98764 2.02173 2.03225 2.04739 2.06393 2.08947 2.10131 2.18607 2.19378 2.22450 2.23482 2.27774 2.29023 2.30694 2.32277 2.35860 2.39033 2.40287 2.43475 2.44188 2.47795 2.56335 2.56483 2.58072 2.59984 2.62286 2.68219 2.69225 2.72699 2.74918 2.75837 2.77842 2.79308 2.84151 2.86375 2.90363 2.92467 3.07855 3.09040 3.09226 3.10057 3.10858 3.11379 3.11924 3.12920 3.13991 3.15458 3.15889 3.18054 3.19170 3.22259 3.23634 3.28186 3.29523 3.30194 3.30904 3.31176 3.33166 3.33562 3.35303 3.47263 3.63172 3.67320 3.68634 3.69289 3.69992 3.71824 3.75288 3.77091 3.79546 3.79841 3.81497 3.82691 3.83388 3.83670 3.88253 3.89018 3.89377 3.90193 3.90925 3.93117 3.93546 3.94698 3.95618 3.95769 3.97273 4.08397 4.23615 4.24985 4.39054 4.63886 4.65136 4.98204 4.99832 5.00329 5.01530 5.02825 5.03579 5.07525 5.09434 5.35753 5.38418 5.40270 5.40708 5.41935 5.46552 5.47427 5.57796 5.60552 5.62161 5.65571 5.67103 5.69262 5.71222 5.76013 5.79150 6.30747 6.32103 6.34810 6.40084 6.42039 6.44614 6.46930 6.61846 6.64420 14.54793 49.86079 49.87936 49.89392 49.90215 49.92501 49.93717 49.94737 49.97845 66.82314 66.83708 66.84751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970903 -0.421355 -0.423243 -0.410468 -0.916115 0.587413 0.573588 0.302732 0.390458 -0.860659 0.434683 -0.826605 0.425677 0.440404 0.432486 -0.697831 0.395952 -0.752094 0.351693 -0.679059 0.398354 0.297675 -0.667829 0.333487 0.333480 -0.642163 0.315784 0.312655 -0.00000 -3.47117441e+00 1.05204487e+00 1.94389258e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.8228 2.6740 4.9409 10.4597 -70.8363 -68.6609 -79.0498 14.7303 0.5056 0.4240 2.0128 4.1881 -6.2008 14.7303 0.5056 0.4240 -99.5547 6.3601 -4.3368 -78.1352 -59.1248 60.9719 13.0242 28.8103 43.0939 19.7775 -1852.3591 -1113.4002 -662.4545 215.3259 -64.9346 55.1186 8.9917 47.7560 0.6180 -468.1764 -403.6405 -245.7995 -1.8695 -28.8231 -10.7492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -936.5586319 5.589E-9 1.492E-5 10.0573434,-8.3257467,-1.7315967,2.5327581,-6.5694823,-0.6826512 C01 [X(B1F3H16O8)] 0.1473677 3.2389358 -2.5341953 -0.000031102 0.000019950 0.000004971 -0.000008664 -0.000003306 -0.000008981 -0.000008283 0.000000068 -0.000009323 0.000021210 -0.000013344 -0.000024753 -0.000001323 -0.000004710 0.000004085 -0.000001300 -0.000018739 -0.000019840 0.000000874 0.000000988 0.000005508 0.000010720 -0.000010995 0.000010959 -0.000004791 0.000020426 0.000012921 0.000010904 -0.000027014 -0.000005288 0.000020354 0.000010062 0.000011397 0.000031394 0.000000122 -0.000010503 -0.000014146 0.000006740 -0.000003354 0.000007273 0.000032543 0.000024798 -0.000000353 -0.000017589 -0.000004738 0.000037093 0.000005865 0.000010301 0.000020823 -0.000016171 0.000012191 -0.000015319 -0.000011818 0.000034527 0.000008776 0.000012633 -0.000000610 -0.000010299 -0.000010285 -0.000030629 -0.000005389 0.000009046 0.000009839 -0.000013205 0.000005087 0.000006612 -0.000029723 0.000006711 -0.000033343 0.000010738 -0.000010397 -0.000005018 -0.000018946 0.000001388 -0.000012594 -0.000004466 0.000006508 0.000003917 0.000000335 0.000004548 0.000003577 -0.000013183 0.000001684 0.000013372 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2624,-1.9281,.399;-.2994,-1.6464,-.8727;-.6013,-2.8145,1.0767;1.5337,-2.4783,.2482;.3766,-.6881,1.2121;1.0983,.0018,.9216;-.5124,-.1805,1.355;.2441,3.3319,1.9415;-.9979,1.8029,-1.2416;-1.817,.5575,1.5327;-1.8457,1.181,.7735;2.0783,1.0805,.6305;1.5796,1.9177,.7882;-2.4712,-.1499,1.3429;2.319,1.0995,-.3193;.5552,3.3311,1.0276;-.2236,3.0625,.4924;-1.4715,2.321,-.5436;-2.1471,2.8413,-.995;-.1167,.7656,-2.3022;.8378,.9766,-2.2841;-.1797,-.0892,-1.8456;2.6461,1.2253,-2.0949;3.0339,2.0648,-2.3753;3.2053,.5398,-2.4838;-3.2783,-1.7621,1.1176;-2.4577,-2.2707,1.0142;-3.7169,-1.8192,.2592; Gaussian 16 GINC-CIBELES2-091 LAMSABHI Optimization 8h2O-BF3/ CONF9 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2624,-1.9281,.399;-.2994,-1.6464,-.8727;-.6013,-2.8145,1.0767;1.5337,-2.4783,.2482;.3766,-.6881,1.2121;1.0983,.0018,.9216;-.5124,-.1805,1.355;.2441,3.3319,1.9415;-.9979,1.8029,-1.2416;-1.817,.5575,1.5327;-1.8457,1.181,.7735;2.0783,1.0805,.6305;1.5796,1.9177,.7882;-2.4712,-.1499,1.3429;2.319,1.0995,-.3193;.5552,3.3311,1.0276;-.2236,3.0625,.4924;-1.4715,2.321,-.5436;-2.1471,2.8413,-.995;-.1167,.7656,-2.3022;.8378,.9767,-2.2841;-.1797,-.0892,-1.8456;2.6461,1.2253,-2.0949;3.0339,2.0648,-2.3753;3.2053,.5398,-2.4838;-3.2783,-1.7621,1.1176;-2.4577,-2.2707,1.0142;-3.7169,-1.8192,.2592; Optimization 8h2O-BF3/ CONF9 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF9/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 1 1 5 5 6 7 8 9 9 10 10 11 12 12 13 14 15 16 17 18 20 20 21 23 23 26 26 2 3 4 5 6 7 12 10 16 18 20 11 14 18 13 15 16 26 23 17 18 19 21 22 23 24 25 27 28 1.4185 1.411 1.3934 1.4872 1.0398 1.0336 1.4862 1.5095 0.9654 0.9899 1.7255 0.9829 0.982 1.7816 0.9872 0.98 1.7619 1.8169 1.8098 0.9824 1.7834 0.9649 0.9777 0.9711 1.8351 0.9663 0.9664 0.9709 0.9656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 8 8 13 9 9 9 11 11 17 9 9 21 15 15 15 21 21 24 14 14 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 18 18 18 20 20 20 23 23 23 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 13 17 17 11 17 19 17 19 19 21 22 22 21 24 25 24 25 25 27 28 28 108.2364 110.0447 110.7943 111.2449 107.9491 108.5598 116.9872 114.7727 108.0396 104.15 101.5825 106.75 104.5419 111.4628 105.2135 108.4631 105.0952 99.6448 106.6745 107.0024 106.6983 89.0582 122.9469 122.5145 110.9423 101.947 104.1619 85.0473 114.6816 116.7561 118.8982 115.6315 105.4979 95.8848 111.3813 104.9671 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 18 10 12 10 12 16 20 5 5 18 10 12 10 12 16 20 6 7 9 11 13 14 15 17 21 6 7 9 11 13 14 15 17 21 12 10 20 18 16 26 23 18 23 12 10 20 18 16 26 23 18 23 9 8 1 2 7 1 1 1 1 9 8 1 2 7 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.3814 173.019 175.217 175.3317 165.8224 180.437 170.9517 173.29 173.6798 178.7913 181.331 193.1173 182.5022 171.63 174.9776 184.3782 180.1872 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 14 14 14 7 7 11 11 6 6 15 15 6 6 6 13 13 13 8 8 8 13 13 13 11 11 17 17 19 19 9 9 9 22 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 20 20 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 18 18 26 26 26 26 16 16 16 16 23 23 23 23 23 23 18 18 18 18 18 18 20 20 20 20 20 20 23 23 23 23 23 23 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 17 19 9 17 19 27 28 27 28 8 17 8 17 21 24 25 21 24 25 9 11 19 9 11 19 21 22 21 22 21 22 15 24 25 15 24 25 -71.2036 56.9482 170.4447 -61.4036 49.744 177.8957 -90.4082 20.2119 41.6492 152.2693 140.1969 27.1482 8.0788 -104.9699 35.4019 -70.929 160.9947 -70.3625 -176.6934 55.2304 0.991 -105.8047 107.2156 0.4199 60.2702 -48.5847 176.5085 67.6536 41.9322 160.9202 -73.9364 -69.2859 49.7022 174.8456 -144.0805 -37.3558 92.9544 -33.5514 73.1733 -156.5166 -106.0724 3.1415 -13.5539 95.6601 120.9997 -129.7864 48.7157 -66.1168 165.1659 -58.3051 -173.1376 58.1451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00050 0.00110 0.00157 0.00175 0.00188 0.00228 0.00242 0.00301 0.00345 0.00393 0.00487 0.00544 0.00568 0.00641 0.00717 0.00728 0.00816 0.00843 0.00891 0.00951 0.01042 0.01110 0.01135 0.01244 0.01264 0.01318 0.01367 0.01430 0.01489 0.01543 0.01673 0.01891 0.01932 0.02008 0.02061 0.02214 0.02493 0.02704 0.02967 0.03143 0.03592 0.04421 0.04956 0.05391 0.05425 0.05831 0.06058 0.06439 0.06738 0.07941 0.08218 0.09298 0.10321 0.14291 0.16825 0.19397 0.21588 0.25781 0.28954 0.29481 0.32894 0.38109 0.40476 0.40823 0.42652 0.44142 0.45359 0.45679 0.47184 0.47712 0.48266 0.49321 0.49738 0.52237 0.52539 0.52582 0.52660 0.52829 Angle between quadratic step and forces= 67.67 degrees. 1 2 3 0.00253960 0.00000582 0.00000000 0.00000448 0.00000113 0.00000113 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.68058 2.66647 2.63319 2.81034 1.96494 1.95324 2.80856 2.85245 1.82429 1.87072 3.26073 1.85745 1.85573 3.36675 1.86553 1.85189 3.32952 3.43347 3.42001 1.85649 3.37018 1.82336 1.84758 1.83516 3.46782 1.82611 1.82617 1.83482 1.82468 1.88908 1.92064 1.93372 1.94159 1.88407 1.89473 2.04181 2.00316 1.88565 1.81776 1.77295 1.86314 1.82460 1.94539 1.83632 1.89304 1.83426 1.73913 1.86182 1.86754 1.86224 1.55436 2.14583 2.13828 1.93631 1.77931 1.81797 1.48435 2.00157 2.03778 2.07517 2.01815 1.84129 1.67351 1.94397 1.83202 3.14041 3.14825 3.01975 3.05811 3.06012 2.89415 3.14922 2.98367 3.02448 3.03128 3.12050 3.16482 3.37053 3.18526 2.99551 3.05393 3.21801 3.14486 -1.24274 0.99393 2.97482 -1.07169 0.86820 3.10487 -1.57792 0.35276 0.72692 2.65760 2.44690 0.47383 0.14100 -1.83207 0.61788 -1.23794 2.80989 -1.22806 -3.08388 0.96395 0.01730 -1.84664 1.87127 0.00733 1.05191 -0.84796 3.08066 1.18078 0.73185 2.80859 -1.29043 -1.20927 0.86747 3.05163 -2.51468 -0.65198 1.62236 -0.58558 1.27711 -2.73173 -1.85131 0.05483 -0.23656 1.66958 2.11184 -2.26520 0.85025 -1.15396 2.88269 -1.01762 -3.02182 1.01482 0.00000 -0.00000 0.00003 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00013 -0.00004 -0.00023 0.00019 0.00094 -0.00080 0.00004 -0.00004 0.00073 0.00001 -0.00010 -0.00048 0.00005 -0.00001 -0.00016 0.00105 0.00069 -0.00002 0.00079 0.00001 0.00001 0.00001 -0.00074 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00007 0.00007 0.00004 0.00000 -0.00004 -0.00028 0.00001 0.00000 0.00018 0.00070 -0.00002 -0.00124 -0.00023 0.00013 -0.00153 -0.00040 -0.00104 0.00071 0.00126 -0.00016 -0.00306 0.00156 -0.00030 -0.00216 -0.00072 0.00003 0.00109 -0.00144 -0.00194 0.00329 -0.00092 -0.00008 -0.00003 0.00230 0.00008 -0.00013 -0.00020 0.00006 -0.00013 -0.00106 -0.00105 0.00017 0.00109 0.00000 -0.00043 -0.00005 -0.00032 -0.00057 -0.00071 -0.00031 0.00059 -0.00210 -0.00048 0.00017 -0.00010 0.00013 -0.00014 0.00010 -0.00017 0.00074 0.00102 0.00032 0.00060 0.00073 0.00147 0.00100 0.00174 -0.00020 -0.00079 0.00153 -0.00108 -0.00166 0.00065 -0.00154 -0.00184 -0.00132 -0.00163 -0.00566 -0.00425 -0.00641 -0.00500 -0.00143 0.00263 -0.00079 -0.00016 0.00390 0.00048 0.00543 0.00540 0.00405 0.00343 0.00340 0.00205 0.00035 -0.00060 -0.00241 -0.00336 -0.00196 -0.00290 0.00055 0.00104 -0.00117 0.00196 0.00245 0.00024 -0.00002 -0.00004 0.00013 -0.00004 -0.00023 0.00019 0.00094 -0.00080 0.00004 -0.00004 0.00073 0.00001 -0.00010 -0.00048 0.00005 -0.00001 -0.00016 0.00105 0.00069 -0.00002 0.00079 0.00001 0.00001 0.00001 -0.00074 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00007 0.00007 0.00004 0.00000 -0.00004 -0.00028 0.00001 0.00000 0.00018 0.00070 -0.00002 -0.00124 -0.00023 0.00013 -0.00153 -0.00040 -0.00105 0.00071 0.00126 -0.00017 -0.00306 0.00156 -0.00030 -0.00216 -0.00072 0.00003 0.00109 -0.00145 -0.00194 0.00329 -0.00092 -0.00008 -0.00003 0.00230 0.00008 -0.00013 -0.00020 0.00006 -0.00013 -0.00106 -0.00105 0.00018 0.00108 0.00000 -0.00043 -0.00005 -0.00032 -0.00057 -0.00070 -0.00031 0.00059 -0.00210 -0.00047 0.00017 -0.00010 0.00013 -0.00014 0.00010 -0.00017 0.00074 0.00102 0.00032 0.00060 0.00073 0.00147 0.00100 0.00174 -0.00021 -0.00079 0.00153 -0.00108 -0.00166 0.00065 -0.00154 -0.00184 -0.00132 -0.00163 -0.00565 -0.00424 -0.00641 -0.00500 -0.00143 0.00262 -0.00079 -0.00016 0.00389 0.00048 0.00543 0.00540 0.00406 0.00343 0.00340 0.00206 0.00035 -0.00060 -0.00241 -0.00336 -0.00195 -0.00290 0.00055 0.00104 -0.00117 0.00196 0.00245 0.00024 2.68057 2.66643 2.63332 2.81030 1.96471 1.95344 2.80949 2.85165 1.82433 1.87068 3.26146 1.85746 1.85564 3.36628 1.86558 1.85188 3.32936 3.43452 3.42070 1.85647 3.37097 1.82338 1.84759 1.83517 3.46708 1.82611 1.82616 1.83481 1.82468 1.88908 1.92057 1.93379 1.94163 1.88407 1.89469 2.04153 2.00317 1.88565 1.81794 1.77365 1.86312 1.82336 1.94516 1.83645 1.89151 1.83385 1.73808 1.86253 1.86881 1.86207 1.55130 2.14738 2.13798 1.93415 1.77859 1.81800 1.48545 2.00013 2.03584 2.07845 2.01723 1.84120 1.67347 1.94627 1.83210 3.14027 3.14805 3.01981 3.05798 3.05905 2.89310 3.14940 2.98475 3.02449 3.03086 3.12045 3.16450 3.36996 3.18456 2.99520 3.05452 3.21590 3.14438 -1.24256 0.99383 2.97495 -1.07184 0.86830 3.10469 -1.57718 0.35378 0.72724 2.65820 2.44762 0.47529 0.14200 -1.83033 0.61767 -1.23873 2.81142 -1.22914 -3.08554 0.96460 0.01576 -1.84848 1.86994 0.00570 1.04626 -0.85221 3.07424 1.17578 0.73043 2.81121 -1.29122 -1.20942 0.87136 3.05211 -2.50925 -0.64659 1.62641 -0.58215 1.28051 -2.72967 -1.85096 0.05423 -0.23897 1.66622 2.10989 -2.26810 0.85080 -1.15292 2.88152 -1.01566 -3.01937 1.01506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.016290 0.002541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.875087e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 934.9485344074 28 28 28 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) -0.0293098505 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.418503 0.000000 1.411033 2.292573 0.000000 1.393426 2.304072 2.314640 0.000000 1.487168 2.391999 2.344364 2.339334 0.000000 2.167097 2.808865 3.293043 2.606494 1.039803 0.000000 2.137339 2.675234 2.650148 3.269705 1.033612 1.677854 0.000000 5.481534 5.744446 6.264267 6.187761 4.087832 3.585995 3.640517 0.000000 4.266166 3.538599 5.181961 5.192004 3.757030 3.509628 3.303378 3.743337 0.000000 3.433286 3.598102 3.613361 4.700337 2.542926 3.030069 1.509451 3.480366 3.149479 0.000000 3.775071 3.618765 4.195857 5.008696 2.936845 3.174865 1.992479 3.218369 2.272936 0.982920 0.000000 3.521754 3.917806 4.748734 3.620425 2.522343 1.486224 2.970994 3.186235 3.672843 4.032575 3.927971 0.000000 4.083715 4.358016 5.218571 4.429258 2.901270 1.979952 3.016654 2.261327 3.282816 3.733884 3.503704 0.987196 0.000000 3.394852 3.444487 3.266091 4.760066 2.901131 3.597405 1.959086 4.455817 3.558601 0.982013 1.576971 4.766486 4.581658 0.000000 3.729874 3.834374 5.079030 3.706673 3.051847 2.057924 3.529638 3.794701 3.513814 4.564050 4.306465 0.979977 1.562898 5.222004 0.000000 5.304717 5.396041 6.253686 5.942526 4.027437 3.374962 3.684898 0.965374 3.145966 3.684557 3.232967 2.746419 1.761908 4.623436 3.147195 0.000000 5.015050 4.903367 5.918048 5.817867 3.865921 3.361441 3.368173 1.546303 2.278832 3.145876 2.500054 3.040751 2.156260 4.011804 3.313094 0.982413 0.000000 4.685012 4.149958 5.454906 5.717595 3.943695 3.758887 3.283621 3.184489 0.989941 2.745981 1.781608 3.939383 3.353466 3.265464 3.988738 2.756246 1.783422 0.000000 5.522344 4.854757 6.218556 6.587265 4.868027 4.719005 4.162538 3.818595 1.568402 3.422643 2.444374 4.857704 4.233379 3.810283 4.841112 3.410830 2.441615 0.964881 0.000000 3.833543 2.809742 4.946648 4.444211 3.834975 3.528824 3.798295 4.972430 1.725503 4.200162 3.552763 3.676668 3.708834 4.434886 3.158447 4.256889 3.619000 2.710632 3.184350 0.000000 3.995947 3.188381 5.266800 4.339743 3.899712 3.360802 4.050349 4.873964 2.266987 4.668224 4.073342 3.169322 3.297744 5.037193 2.463628 4.073206 3.631324 3.188988 3.748143 0.977699 0.000000 2.935184 1.840076 4.018134 3.609382 3.165109 3.049457 3.219183 5.121099 2.148067 3.809507 3.353930 3.549359 3.749651 3.926932 3.160074 4.527034 3.924466 3.028675 3.630714 0.971122 1.537391 0.000000 4.673842 4.291407 6.076518 4.521443 4.443821 3.604401 4.884017 5.147768 3.786848 5.790071 5.329713 2.787593 3.151011 6.316266 1.809792 4.307674 4.278362 4.534508 5.176504 2.808417 1.835094 3.126501 0.000000 5.596483 5.209767 6.995586 5.456405 5.244893 4.344189 5.615371 5.293678 4.196330 6.409079 5.874239 3.303988 3.484844 7.002514 2.381117 4.396258 4.453131 4.870295 5.417693 3.408740 2.452612 3.904796 0.966337 0.000000 4.802228 4.433735 6.198267 4.400760 4.813405 4.040527 5.392239 6.012303 4.561257 6.430917 6.044332 3.355756 3.904814 6.880477 2.404978 5.210023 5.194138 5.367456 6.013469 3.334574 2.415718 3.501571 0.966367 1.538415 0.000000 3.616712 3.584453 2.876813 4.942092 3.810615 4.722731 3.195033 6.247787 4.845102 2.772705 3.291274 6.083678 6.103172 1.816916 6.448487 6.375310 5.744433 4.763916 5.189760 5.299031 6.001189 4.602208 7.371719 8.166316 7.765648 0.000000 2.809802 2.934014 1.935511 4.069570 3.252241 4.221124 2.875650 6.288771 4.879951 2.945792 3.513797 5.652740 5.821837 2.146081 5.996122 6.360664 5.805712 4.947968 5.501445 5.069325 5.681950 4.257576 6.923642 7.774496 7.225266 0.970944 0.000000 3.983263 3.604230 3.371393 5.291832 4.352515 5.190483 3.762373 6.712235 4.771342 3.298500 3.573164 6.490867 6.503690 2.347918 6.729490 6.735572 6.007431 4.777827 5.075263 5.118998 5.918710 4.464914 7.436310 8.221925 7.810644 0.965579 1.536012 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.482,-1.2425,-.2513;1.1421,-1.0248,1.1085;2.8433,-.914,-.4243;1.2346,-2.5689,-.5991;.6813,-.362,-1.1431;-.3292,-.5857,-1.2435;.7672,.6487,-.9446;-2.2566,2.3143,-2.1004;-1.3939,1.4219,1.4312;.8889,2.1186,-.6238;.1647,2.2849,.0196;-1.7832,-.776,-1.4856;-2.155,.1385,-1.493;1.7291,2.1407,-.116;-2.217,-1.2239,-.7297;-2.6989,1.812,-1.4047;-2.2564,2.0851,-.5712;-1.3529,2.2877,.9531;-1.5708,2.9713,1.5982;-1.3367,-.1626,2.1119;-1.9834,-.7533,1.6773;-.4748,-.4841,1.8008;-3.0384,-1.9158,.727;-3.9972,-1.7968,.7442;-2.8914,-2.8542,.9047;3.3633,1.736,.5674;3.3251,.7878,.3619;3.3628,1.7823,1.5319; 0.6286636 0.4444468 0.3518450 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= 360 RedAO= T EigKep= 1.40D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558631933206 -936.558631933 1 9.335164599563e+02 -4.090361908257e+03 1.285355307232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.95D+01 1.35D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.84D+00 1.50D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 3.51D-02 1.94D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 1.05D-04 9.60D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.83D-07 3.63D-05. 59 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.23D-10 1.02D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 2.25D-13 3.75D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.79D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 488 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.848 1.637 107.596 1.127 0.766 99.616 99.647 1.421 101.248 0.339 1.156 94.209 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7560.800S Fri May 5 11:42:30 2023 -24.65432 -24.65377 -24.64987 -19.16061 -19.14746 -19.13333 -19.13094 -19.12635 -19.12633 -19.12576 -19.12209 -6.87166 -1.20999 -1.16627 -1.16497 -1.06141 -1.03659 -1.02712 -1.02317 -1.01800 -1.00984 -1.00432 -1.00204 -0.59617 -0.57794 -0.55007 -0.54858 -0.54747 -0.54221 -0.53866 -0.53354 -0.53160 -0.52197 -0.50949 -0.50150 -0.44264 -0.44019 -0.43348 -0.42767 -0.42540 -0.40981 -0.40598 -0.40164 -0.39608 -0.39398 -0.38818 -0.37969 -0.37449 -0.36973 -0.34206 -0.33506 -0.33161 -0.32993 -0.32600 -0.32434 -0.32220 -0.00468 0.01615 0.02506 0.03333 0.05187 0.06556 0.06828 0.08466 0.09729 0.11128 0.11318 0.12110 0.13168 0.13233 0.13716 0.14177 0.14825 0.15289 0.16155 0.16586 0.17118 0.17394 0.18235 0.19226 0.19462 0.19687 0.20694 0.21026 0.21728 0.22279 0.22979 0.23504 0.23637 0.23938 0.24606 0.25136 0.25601 0.26205 0.26651 0.27349 0.28228 0.28579 0.28863 0.28951 0.29364 0.29502 0.29996 0.30616 0.31082 0.31211 0.32216 0.33082 0.34607 0.35190 0.36081 0.37250 0.38050 0.38921 0.40643 0.41814 0.42291 0.43449 0.44706 0.48092 0.48233 0.50211 0.50635 0.51442 0.52432 0.52972 0.53270 0.53796 0.54846 0.56847 0.57374 0.58340 0.58911 0.59545 0.60724 0.61618 0.63091 0.64497 0.66015 0.66651 0.67874 0.70610 0.72268 0.76921 0.92188 0.94233 0.95493 0.95913 0.97848 0.98027 0.98396 0.98808 0.99727 1.01191 1.01992 1.02391 1.05604 1.06365 1.07129 1.07630 1.08137 1.09052 1.09820 1.10757 1.11090 1.12006 1.13633 1.13747 1.15582 1.17774 1.21891 1.24621 1.25999 1.26540 1.27142 1.28430 1.29215 1.30265 1.30928 1.32158 1.32914 1.33673 1.34350 1.35842 1.36469 1.37436 1.38323 1.39305 1.39900 1.41252 1.41576 1.42672 1.43836 1.43844 1.45543 1.46931 1.47940 1.49017 1.51168 1.51971 1.52855 1.55645 1.56617 1.57494 1.59987 1.61516 1.63407 1.64646 1.65392 1.66501 1.67569 1.68793 1.70448 1.72873 1.74096 1.74411 1.77947 1.80331 1.82630 1.85249 1.88055 1.97359 1.98255 1.98764 2.02173 2.03225 2.04739 2.06393 2.08947 2.10131 2.18607 2.19378 2.22450 2.23482 2.27774 2.29023 2.30694 2.32277 2.35860 2.39033 2.40287 2.43475 2.44188 2.47795 2.56335 2.56483 2.58072 2.59984 2.62286 2.68219 2.69225 2.72699 2.74918 2.75837 2.77842 2.79308 2.84151 2.86375 2.90363 2.92467 3.07855 3.09040 3.09226 3.10057 3.10857 3.11378 3.11924 3.12920 3.13991 3.15458 3.15889 3.18054 3.19170 3.22259 3.23634 3.28186 3.29523 3.30194 3.30904 3.31176 3.33166 3.33562 3.35303 3.47263 3.63172 3.67320 3.68634 3.69289 3.69992 3.71824 3.75288 3.77091 3.79546 3.79841 3.81497 3.82691 3.83388 3.83670 3.88253 3.89018 3.89377 3.90193 3.90925 3.93117 3.93546 3.94698 3.95618 3.95769 3.97273 4.08397 4.23615 4.24985 4.39054 4.63886 4.65136 4.98203 4.99832 5.00329 5.01530 5.02825 5.03579 5.07525 5.09434 5.35753 5.38418 5.40270 5.40708 5.41935 5.46552 5.47427 5.57796 5.60552 5.62161 5.65572 5.67103 5.69262 5.71222 5.76013 5.79150 6.30747 6.32103 6.34810 6.40084 6.42039 6.44614 6.46930 6.61846 6.64420 14.54793 49.86079 49.87936 49.89392 49.90215 49.92501 49.93717 49.94737 49.97845 66.82314 66.83708 66.84751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970902 -0.421355 -0.423243 -0.410468 -0.916115 0.587414 0.573588 0.302732 0.390458 -0.860660 0.434683 -0.826606 0.425677 0.440404 0.432486 -0.697831 0.395952 -0.752094 0.351693 -0.679060 0.398355 0.297675 -0.667829 0.333487 0.333480 -0.642163 0.315784 0.312655 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.970902 -0.421355 -0.423243 -0.410468 0.244886 0.014427 0.031558 0.000853 -0.009943 0.016970 -0.000862 -0.013725 -0.00000 -3.47117478e+00 1.05204448e+00 1.94389335e+00 1.06848493e+02 1.63665426e+00 1.07596384e+02 1.12698125e+00 7.65573795e-01 9.96160706e+01 0.0004 0.0009 0.0011 2.9713 11.8775 14.6343 29.4509 35.7782 45.0482 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5442 35.3979 44.8112 56.2102 61.7625 65.4952 75.8568 76.5228 95.1410 104.1036 132.5316 152.9054 167.2882 180.0794 190.9608 208.2932 221.2782 228.6962 242.6356 245.6774 250.4049 261.7537 270.3083 271.2683 282.1546 294.1165 305.2208 314.3070 353.1317 372.7853 389.1022 435.2201 471.0597 480.0724 495.0627 511.6443 519.2364 546.2641 614.4480 620.4577 639.0867 687.3236 722.9005 737.6319 747.8701 800.5552 847.4108 865.6888 945.6966 975.6886 1025.4666 1039.7669 1157.0944 1369.5238 1591.7082 1600.7329 1602.8978 1617.0824 1633.3397 1643.0385 1655.4025 1770.8334 2319.1297 2526.1615 3279.4127 3347.4656 3429.2663 3457.2096 3477.9285 3501.2419 3554.6698 3703.1433 3705.6621 3775.9073 3825.7677 3834.9374 3835.2201 3856.2974 5.4650 6.6348 5.3418 7.0592 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5586319 4.439E-9 1.492E-5 0.2090865 0.2331009 -936.3255311 -936.3245869 -936.4028304 10.0573464,-8.3257417,-1.7316047,2.5327603,-6.5694877,-0.6826498 C01 [X(B1F3H16O8)] 0.1473678 3.2389358 -2.5341963 2.2894835 -0.0422133 0.0383308 0.0297687 2.4340973 0.0287057 -0.0294793 0.0637164 2.3301467 -0.6860364 0.0433724 -0.2532004 0.0374567 -0.7756104 0.2063854 -0.2219603 0.1771411 -1.2577287 -1.0079959 -0.2616605 0.2142771 -0.2629239 -0.9228343 0.2080023 0.2038119 0.213867 -0.737793 -1.1715062 0.3024426 0.0583342 0.2679319 -0.7489053 -0.0326091 0.0857568 -0.0557143 -0.5946211 -1.5465631 -0.1139271 0.1612495 -0.0772665 -1.6387117 -0.2114369 0.1864388 -0.1947251 -0.8965539 1.0422888 0.7261976 -0.1738484 0.7031134 1.0850402 -0.2316084 -0.1940516 -0.2625701 0.4504948 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2624,-1.9281,.399;-.2994,-1.6464,-.8727;-.6013,-2.8145,1.0767;1.5337,-2.4783,.2482;.3766,-.6881,1.2121;1.0983,.0018,.9216;-.5124,-.1805,1.355;.2441,3.3319,1.9415;-.9979,1.8029,-1.2416;-1.817,.5575,1.5327;-1.8457,1.181,.7735;2.0783,1.0805,.6305;1.5796,1.9177,.7882;-2.4712,-.1499,1.3429;2.319,1.0995,-.3193;.5552,3.3311,1.0276;-.2236,3.0625,.4924;-1.4715,2.321,-.5436;-2.1471,2.8413,-.995;-.1167,.7656,-2.3022;.8378,.9767,-2.2841;-.1797,-.0892,-1.8456;2.6461,1.2253,-2.0949;3.0339,2.0648,-2.3753;3.2053,.5398,-2.4838;-3.2783,-1.7621,1.1176;-2.4577,-2.2707,1.0142;-3.7169,-1.8192,.2592; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF9 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 934.9485344074 28 28 28 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) -0.0293098505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418503 0.000000 1.411033 2.292573 0.000000 1.393426 2.304072 2.314640 0.000000 1.487168 2.391999 2.344364 2.339334 0.000000 2.167097 2.808865 3.293043 2.606494 1.039803 0.000000 2.137339 2.675234 2.650148 3.269705 1.033612 1.677854 0.000000 5.481534 5.744446 6.264267 6.187761 4.087832 3.585995 3.640517 0.000000 4.266166 3.538599 5.181961 5.192004 3.757030 3.509628 3.303378 3.743337 0.000000 3.433286 3.598102 3.613361 4.700337 2.542926 3.030069 1.509451 3.480366 3.149479 0.000000 3.775071 3.618765 4.195857 5.008696 2.936845 3.174865 1.992479 3.218369 2.272936 0.982920 0.000000 3.521754 3.917806 4.748734 3.620425 2.522343 1.486224 2.970994 3.186235 3.672843 4.032575 3.927971 0.000000 4.083715 4.358016 5.218571 4.429258 2.901270 1.979952 3.016654 2.261327 3.282816 3.733884 3.503704 0.987196 0.000000 3.394852 3.444487 3.266091 4.760066 2.901131 3.597405 1.959086 4.455817 3.558601 0.982013 1.576971 4.766486 4.581658 0.000000 3.729874 3.834374 5.079030 3.706673 3.051847 2.057924 3.529638 3.794701 3.513814 4.564050 4.306465 0.979977 1.562898 5.222004 0.000000 5.304717 5.396041 6.253686 5.942526 4.027437 3.374962 3.684898 0.965374 3.145966 3.684557 3.232967 2.746419 1.761908 4.623436 3.147195 0.000000 5.015050 4.903367 5.918048 5.817867 3.865921 3.361441 3.368173 1.546303 2.278832 3.145876 2.500054 3.040751 2.156260 4.011804 3.313094 0.982413 0.000000 4.685012 4.149958 5.454906 5.717595 3.943695 3.758887 3.283621 3.184489 0.989941 2.745981 1.781608 3.939383 3.353466 3.265464 3.988738 2.756246 1.783422 0.000000 5.522344 4.854757 6.218556 6.587265 4.868027 4.719005 4.162538 3.818595 1.568402 3.422643 2.444374 4.857704 4.233379 3.810283 4.841112 3.410830 2.441615 0.964881 0.000000 3.833543 2.809742 4.946648 4.444211 3.834975 3.528824 3.798295 4.972430 1.725503 4.200162 3.552763 3.676668 3.708834 4.434886 3.158447 4.256889 3.619000 2.710632 3.184350 0.000000 3.995947 3.188381 5.266800 4.339743 3.899712 3.360802 4.050349 4.873964 2.266987 4.668224 4.073342 3.169322 3.297744 5.037193 2.463628 4.073206 3.631324 3.188988 3.748143 0.977699 0.000000 2.935184 1.840076 4.018134 3.609382 3.165109 3.049457 3.219183 5.121099 2.148067 3.809507 3.353930 3.549359 3.749651 3.926932 3.160074 4.527034 3.924466 3.028675 3.630714 0.971122 1.537391 0.000000 4.673842 4.291407 6.076518 4.521443 4.443821 3.604401 4.884017 5.147768 3.786848 5.790071 5.329713 2.787593 3.151011 6.316266 1.809792 4.307674 4.278362 4.534508 5.176504 2.808417 1.835094 3.126501 0.000000 5.596483 5.209767 6.995586 5.456405 5.244893 4.344189 5.615371 5.293678 4.196330 6.409079 5.874239 3.303988 3.484844 7.002514 2.381117 4.396258 4.453131 4.870295 5.417693 3.408740 2.452612 3.904796 0.966337 0.000000 4.802228 4.433735 6.198267 4.400760 4.813405 4.040527 5.392239 6.012303 4.561257 6.430917 6.044332 3.355756 3.904814 6.880477 2.404978 5.210023 5.194138 5.367456 6.013469 3.334574 2.415718 3.501571 0.966367 1.538415 0.000000 3.616712 3.584453 2.876813 4.942092 3.810615 4.722731 3.195033 6.247787 4.845102 2.772705 3.291274 6.083678 6.103172 1.816916 6.448487 6.375310 5.744433 4.763916 5.189760 5.299031 6.001189 4.602208 7.371719 8.166316 7.765648 0.000000 2.809802 2.934014 1.935511 4.069570 3.252241 4.221124 2.875650 6.288771 4.879951 2.945792 3.513797 5.652740 5.821837 2.146081 5.996122 6.360664 5.805712 4.947968 5.501445 5.069325 5.681950 4.257576 6.923642 7.774496 7.225266 0.970944 0.000000 3.983263 3.604230 3.371393 5.291832 4.352515 5.190483 3.762373 6.712235 4.771342 3.298500 3.573164 6.490867 6.503690 2.347918 6.729490 6.735572 6.007431 4.777827 5.075263 5.118998 5.918710 4.464914 7.436310 8.221925 7.810644 0.965579 1.536012 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.482,-1.2425,-.2513;1.1421,-1.0248,1.1085;2.8433,-.914,-.4243;1.2346,-2.5689,-.5991;.6813,-.362,-1.1431;-.3292,-.5857,-1.2435;.7672,.6487,-.9446;-2.2566,2.3143,-2.1004;-1.3939,1.4219,1.4312;.8889,2.1186,-.6238;.1647,2.2849,.0196;-1.7832,-.776,-1.4856;-2.155,.1385,-1.493;1.7291,2.1407,-.116;-2.217,-1.2239,-.7297;-2.6989,1.812,-1.4047;-2.2564,2.0851,-.5712;-1.3529,2.2877,.9531;-1.5708,2.9713,1.5982;-1.3367,-.1626,2.1119;-1.9834,-.7533,1.6773;-.4748,-.4841,1.8008;-3.0384,-1.9158,.727;-3.9972,-1.7968,.7442;-2.8914,-2.8542,.9047;3.3633,1.736,.5674;3.3251,.7878,.3619;3.3628,1.7823,1.5319; 0.6286636 0.4444468 0.3518450 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= 360 RedAO= T EigKep= 1.40D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558631933201 -936.558631933 1 9.335164409678e+02 -4.090361905578e+03 1.285355323541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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. PT107.300S Fri May 5 11:42:44 2023 -24.65432 -24.65377 -24.64987 -19.16061 -19.14745 -19.13333 -19.13094 -19.12635 -19.12633 -19.12577 -19.12209 -6.87166 -1.20999 -1.16627 -1.16498 -1.06141 -1.03659 -1.02712 -1.02317 -1.01800 -1.00984 -1.00432 -1.00204 -0.59617 -0.57794 -0.55007 -0.54858 -0.54747 -0.54221 -0.53866 -0.53354 -0.53160 -0.52197 -0.50949 -0.50150 -0.44264 -0.44019 -0.43348 -0.42767 -0.42540 -0.40981 -0.40598 -0.40164 -0.39608 -0.39398 -0.38818 -0.37969 -0.37449 -0.36973 -0.34206 -0.33506 -0.33161 -0.32993 -0.32600 -0.32434 -0.32220 -0.00468 0.01615 0.02506 0.03333 0.05187 0.06556 0.06828 0.08466 0.09729 0.11128 0.11318 0.12110 0.13168 0.13233 0.13716 0.14177 0.14825 0.15289 0.16155 0.16586 0.17118 0.17394 0.18235 0.19226 0.19462 0.19687 0.20694 0.21026 0.21728 0.22279 0.22979 0.23504 0.23637 0.23938 0.24606 0.25136 0.25601 0.26205 0.26651 0.27349 0.28228 0.28579 0.28863 0.28951 0.29364 0.29502 0.29996 0.30616 0.31082 0.31211 0.32216 0.33082 0.34607 0.35190 0.36081 0.37250 0.38050 0.38921 0.40643 0.41814 0.42291 0.43449 0.44706 0.48092 0.48233 0.50211 0.50635 0.51442 0.52432 0.52972 0.53270 0.53796 0.54846 0.56847 0.57374 0.58340 0.58911 0.59545 0.60724 0.61618 0.63091 0.64497 0.66015 0.66651 0.67874 0.70610 0.72268 0.76921 0.92188 0.94233 0.95493 0.95913 0.97848 0.98027 0.98396 0.98808 0.99727 1.01191 1.01992 1.02391 1.05604 1.06365 1.07129 1.07630 1.08137 1.09052 1.09820 1.10757 1.11090 1.12006 1.13633 1.13747 1.15582 1.17774 1.21891 1.24621 1.25999 1.26540 1.27142 1.28430 1.29215 1.30265 1.30928 1.32158 1.32914 1.33673 1.34350 1.35842 1.36469 1.37436 1.38323 1.39305 1.39900 1.41252 1.41576 1.42672 1.43836 1.43844 1.45543 1.46931 1.47940 1.49017 1.51168 1.51971 1.52855 1.55645 1.56617 1.57494 1.59987 1.61516 1.63407 1.64646 1.65392 1.66501 1.67569 1.68793 1.70448 1.72873 1.74096 1.74411 1.77947 1.80331 1.82630 1.85249 1.88055 1.97359 1.98255 1.98764 2.02173 2.03225 2.04739 2.06393 2.08947 2.10131 2.18607 2.19378 2.22450 2.23482 2.27774 2.29023 2.30694 2.32277 2.35860 2.39033 2.40287 2.43475 2.44188 2.47795 2.56335 2.56483 2.58072 2.59984 2.62286 2.68219 2.69225 2.72699 2.74918 2.75837 2.77842 2.79308 2.84151 2.86375 2.90363 2.92467 3.07855 3.09040 3.09226 3.10057 3.10858 3.11379 3.11924 3.12920 3.13991 3.15458 3.15889 3.18054 3.19170 3.22259 3.23634 3.28186 3.29523 3.30194 3.30904 3.31176 3.33166 3.33562 3.35303 3.47263 3.63172 3.67320 3.68634 3.69289 3.69992 3.71824 3.75288 3.77091 3.79546 3.79841 3.81497 3.82691 3.83388 3.83670 3.88253 3.89018 3.89377 3.90193 3.90925 3.93117 3.93546 3.94698 3.95618 3.95769 3.97273 4.08397 4.23615 4.24985 4.39054 4.63886 4.65136 4.98204 4.99832 5.00329 5.01530 5.02825 5.03579 5.07525 5.09434 5.35753 5.38418 5.40270 5.40708 5.41935 5.46552 5.47427 5.57796 5.60552 5.62161 5.65571 5.67103 5.69262 5.71222 5.76013 5.79150 6.30747 6.32103 6.34810 6.40084 6.42039 6.44614 6.46930 6.61846 6.64420 14.54793 49.86079 49.87936 49.89392 49.90215 49.92501 49.93717 49.94737 49.97845 66.82314 66.83708 66.84751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970903 -0.421355 -0.423243 -0.410468 -0.916115 0.587413 0.573588 0.302733 0.390458 -0.860659 0.434683 -0.826604 0.425677 0.440404 0.432486 -0.697831 0.395952 -0.752094 0.351693 -0.679059 0.398354 0.297674 -0.667829 0.333487 0.333480 -0.642164 0.315784 0.312655 -0.00000 -8.8228 2.6740 4.9409 10.4597 -70.8363 -68.6610 -79.0498 14.7303 0.5056 0.4240 2.0127 4.1881 -6.2008 14.7303 0.5056 0.4240 -99.5546 6.3601 -4.3368 -78.1352 -59.1248 60.9719 13.0242 28.8103 43.0939 19.7775 -1852.3591 -1113.4002 -662.4546 215.3259 -64.9346 55.1185 8.9917 47.7560 0.6180 -468.1764 -403.6405 -245.7995 -1.8695 -28.8231 -10.7492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-091 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5586319 RMSD=6.375e-09 Dipole=0.1473675,3.2389359,-2.5341949 Quadrupole=10.0573421,-8.3257488,-1.7315933,2.5327572,-6.5694795,-0.6826523 PG=C01 [X(B1F3H16O8)] 0 0.262392195 -1.9280888803 0.3989766912 0 -0.299430588 -1.6464035027 -0.8726993133 0 -0.6012575484 -2.8145263946 1.0767313842 0 1.5336932575 -2.47826675 0.2481961817 0 0.3766086638 -0.6881452568 1.2120958149 0 1.0982710525 0.0017963801 0.9216226099 0 -0.5123532401 -0.1805311982 1.355026388 0 0.2441002268 3.3319032218 1.9414968275 0 -0.9978946799 1.8029051907 -1.2416127356 0 -1.8170477038 0.5574589529 1.5327465681 0 -1.8457435691 1.1810360467 0.7734973912 0 2.0783349266 1.0804845442 0.6304703125 0 1.5796084683 1.9177096182 0.7882090015 0 -2.4711629965 -0.1499475023 1.3428572526 0 2.3189611001 1.0995408833 -0.3193144875 0 0.555240626 3.3310975649 1.027638099 0 -0.2235748326 3.0624851452 0.4924464909 0 -1.4715364695 2.3209621319 -0.5435698081 0 -2.1471346604 2.8413237966 -0.9949967128 0 -0.1166959127 0.7656027772 -2.3022031579 0 0.8377815444 0.976649507 -2.2841213482 0 -0.1797217886 -0.0891721805 -1.8456223141 0 2.646077484 1.2252686409 -2.0948519612 0 3.0339125005 2.0647712233 -2.3752558363 0 3.2052625643 0.5397874774 -2.4838160402 0 -3.2783267161 -1.7620601502 1.1175534253 0 -2.4577377773 -2.2706724738 1.0142125006 0 -3.7169307921 -1.8192466963 0.2592413084 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2624,-1.9281,.399;-.2994,-1.6464,-.8727;-.6013,-2.8145,1.0767;1.5337,-2.4783,.2482;.3766,-.6881,1.2121;1.0983,.0018,.9216;-.5124,-.1805,1.355;.2441,3.3319,1.9415;-.9979,1.8029,-1.2416;-1.817,.5575,1.5327;-1.8457,1.181,.7735;2.0783,1.0805,.6305;1.5796,1.9177,.7882;-2.4712,-.1499,1.3429;2.319,1.0995,-.3193;.5552,3.3311,1.0276;-.2236,3.0625,.4924;-1.4715,2.321,-.5436;-2.1471,2.8413,-.995;-.1167,.7656,-2.3022;.8378,.9767,-2.2841;-.1797,-.0892,-1.8456;2.6461,1.2253,-2.0949;3.0339,2.0648,-2.3753;3.2053,.5398,-2.4838;-3.2783,-1.7621,1.1176;-2.4577,-2.2707,1.0142;-3.7169,-1.8192,.2592; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF9 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 934.9485344074 28 28 28 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) -0.0293098505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418503 0.000000 1.411033 2.292573 0.000000 1.393426 2.304072 2.314640 0.000000 1.487168 2.391999 2.344364 2.339334 0.000000 2.167097 2.808865 3.293043 2.606494 1.039803 0.000000 2.137339 2.675234 2.650148 3.269705 1.033612 1.677854 0.000000 5.481534 5.744446 6.264267 6.187761 4.087832 3.585995 3.640517 0.000000 4.266166 3.538599 5.181961 5.192004 3.757030 3.509628 3.303378 3.743337 0.000000 3.433286 3.598102 3.613361 4.700337 2.542926 3.030069 1.509451 3.480366 3.149479 0.000000 3.775071 3.618765 4.195857 5.008696 2.936845 3.174865 1.992479 3.218369 2.272936 0.982920 0.000000 3.521754 3.917806 4.748734 3.620425 2.522343 1.486224 2.970994 3.186235 3.672843 4.032575 3.927971 0.000000 4.083715 4.358016 5.218571 4.429258 2.901270 1.979952 3.016654 2.261327 3.282816 3.733884 3.503704 0.987196 0.000000 3.394852 3.444487 3.266091 4.760066 2.901131 3.597405 1.959086 4.455817 3.558601 0.982013 1.576971 4.766486 4.581658 0.000000 3.729874 3.834374 5.079030 3.706673 3.051847 2.057924 3.529638 3.794701 3.513814 4.564050 4.306465 0.979977 1.562898 5.222004 0.000000 5.304717 5.396041 6.253686 5.942526 4.027437 3.374962 3.684898 0.965374 3.145966 3.684557 3.232967 2.746419 1.761908 4.623436 3.147195 0.000000 5.015050 4.903367 5.918048 5.817867 3.865921 3.361441 3.368173 1.546303 2.278832 3.145876 2.500054 3.040751 2.156260 4.011804 3.313094 0.982413 0.000000 4.685012 4.149958 5.454906 5.717595 3.943695 3.758887 3.283621 3.184489 0.989941 2.745981 1.781608 3.939383 3.353466 3.265464 3.988738 2.756246 1.783422 0.000000 5.522344 4.854757 6.218556 6.587265 4.868027 4.719005 4.162538 3.818595 1.568402 3.422643 2.444374 4.857704 4.233379 3.810283 4.841112 3.410830 2.441615 0.964881 0.000000 3.833543 2.809742 4.946648 4.444211 3.834975 3.528824 3.798295 4.972430 1.725503 4.200162 3.552763 3.676668 3.708834 4.434886 3.158447 4.256889 3.619000 2.710632 3.184350 0.000000 3.995947 3.188381 5.266800 4.339743 3.899712 3.360802 4.050349 4.873964 2.266987 4.668224 4.073342 3.169322 3.297744 5.037193 2.463628 4.073206 3.631324 3.188988 3.748143 0.977699 0.000000 2.935184 1.840076 4.018134 3.609382 3.165109 3.049457 3.219183 5.121099 2.148067 3.809507 3.353930 3.549359 3.749651 3.926932 3.160074 4.527034 3.924466 3.028675 3.630714 0.971122 1.537391 0.000000 4.673842 4.291407 6.076518 4.521443 4.443821 3.604401 4.884017 5.147768 3.786848 5.790071 5.329713 2.787593 3.151011 6.316266 1.809792 4.307674 4.278362 4.534508 5.176504 2.808417 1.835094 3.126501 0.000000 5.596483 5.209767 6.995586 5.456405 5.244893 4.344189 5.615371 5.293678 4.196330 6.409079 5.874239 3.303988 3.484844 7.002514 2.381117 4.396258 4.453131 4.870295 5.417693 3.408740 2.452612 3.904796 0.966337 0.000000 4.802228 4.433735 6.198267 4.400760 4.813405 4.040527 5.392239 6.012303 4.561257 6.430917 6.044332 3.355756 3.904814 6.880477 2.404978 5.210023 5.194138 5.367456 6.013469 3.334574 2.415718 3.501571 0.966367 1.538415 0.000000 3.616712 3.584453 2.876813 4.942092 3.810615 4.722731 3.195033 6.247787 4.845102 2.772705 3.291274 6.083678 6.103172 1.816916 6.448487 6.375310 5.744433 4.763916 5.189760 5.299031 6.001189 4.602208 7.371719 8.166316 7.765648 0.000000 2.809802 2.934014 1.935511 4.069570 3.252241 4.221124 2.875650 6.288771 4.879951 2.945792 3.513797 5.652740 5.821837 2.146081 5.996122 6.360664 5.805712 4.947968 5.501445 5.069325 5.681950 4.257576 6.923642 7.774496 7.225266 0.970944 0.000000 3.983263 3.604230 3.371393 5.291832 4.352515 5.190483 3.762373 6.712235 4.771342 3.298500 3.573164 6.490867 6.503690 2.347918 6.729490 6.735572 6.007431 4.777827 5.075263 5.118998 5.918710 4.464914 7.436310 8.221925 7.810644 0.965579 1.536012 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.482,-1.2425,-.2513;1.1421,-1.0248,1.1085;2.8433,-.914,-.4243;1.2346,-2.5689,-.5991;.6813,-.362,-1.1431;-.3292,-.5857,-1.2435;.7672,.6487,-.9446;-2.2566,2.3143,-2.1004;-1.3939,1.4219,1.4312;.8889,2.1186,-.6238;.1647,2.2849,.0196;-1.7832,-.776,-1.4856;-2.155,.1385,-1.493;1.7291,2.1407,-.116;-2.217,-1.2239,-.7297;-2.6989,1.812,-1.4047;-2.2564,2.0851,-.5712;-1.3529,2.2877,.9531;-1.5708,2.9713,1.5982;-1.3367,-.1626,2.1119;-1.9834,-.7533,1.6773;-.4748,-.4841,1.8008;-3.0384,-1.9158,.727;-3.9972,-1.7968,.7442;-2.8914,-2.8542,.9047;3.3633,1.736,.5674;3.3251,.7878,.3619;3.3628,1.7823,1.5319; 0.6286636 0.4444468 0.3518450 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= 360 RedAO= T EigKep= 1.40D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 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= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.558631933202 -936.558631933 1 9.335164409678e+02 -4.090361905578e+03 1.285355323541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 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 7.7990 158.97 0.0255 0.000 55 57 -0.18850 56 57 0.65424 56 58 -0.12123 -936.272024713 2 Singlet-A 7.9127 156.69 0.0657 0.000 52 58 0.10594 54 57 0.61066 54 58 0.21851 55 57 -0.16873 3 Singlet-A 7.9131 156.68 0.0290 0.000 54 57 0.15603 55 57 0.61291 55 59 0.12900 56 57 0.16630 4 Singlet-A 8.0327 154.35 0.0168 0.000 53 57 0.66944 53 59 0.12964 5 Singlet-A 8.0678 153.68 0.1178 0.000 51 57 0.10804 51 58 0.13919 52 57 0.62802 54 57 -0.16148 6 Singlet-A 8.1768 151.63 0.0405 0.000 51 57 0.64313 52 57 -0.14081 52 58 0.14678 7 Singlet-A 8.2630 150.05 0.0913 0.000 50 57 0.61228 50 58 -0.29140 8 Singlet-A 8.5605 144.83 0.0015 0.000 55 58 -0.20710 56 57 0.11371 56 58 0.64459 9 Singlet-A 8.6327 143.62 0.0054 0.000 51 57 -0.11881 52 57 -0.14902 54 57 -0.22046 54 58 0.62173 10 Singlet-A 8.6920 142.64 0.0098 0.000 52 58 0.13530 53 58 -0.14261 55 57 0.13963 55 58 0.60668 56 58 0.18572 11 Singlet-A 8.7455 141.77 0.0087 0.000 55 57 -0.15665 55 58 0.12130 55 59 0.40641 55 60 -0.22803 55 61 0.13104 55 62 0.10843 56 59 0.36000 56 60 -0.16196 12 Singlet-A 8.7997 140.90 0.0052 0.000 51 57 -0.15913 51 58 0.16062 52 58 0.54845 53 58 -0.26072 55 58 -0.16852 13 Singlet-A 8.8240 140.51 0.0046 0.000 51 58 0.25758 52 57 -0.10574 52 58 0.17484 53 58 0.57398 54 58 -0.12369 55 58 0.12234 14 Singlet-A 8.8328 140.37 0.0161 0.000 55 59 -0.38058 56 59 0.54231 15 Singlet-A 8.8977 139.34 0.0082 0.000 52 59 -0.15229 53 59 -0.23658 54 59 0.58407 16 Singlet-A 8.9295 138.85 0.0026 0.000 51 58 0.57043 52 58 -0.25884 53 58 -0.22895 53 59 0.12312 17 Singlet-A 8.9567 138.43 0.0328 0.000 51 58 -0.10962 51 59 -0.11936 53 57 -0.13421 53 59 0.54379 53 61 0.13938 54 59 0.30209 18 Singlet-A 9.0097 137.61 0.0132 0.000 49 57 -0.16701 50 57 0.23316 50 58 0.40029 50 61 0.11456 56 60 0.42736 19 Singlet-A 9.0199 137.46 0.0120 0.000 49 57 0.10643 50 58 -0.15130 51 59 -0.22740 52 59 0.44167 53 59 -0.15235 55 59 0.21700 55 60 0.15767 56 60 0.25849 20 Singlet-A 9.0392 137.16 0.0160 0.000 50 57 -0.19421 50 58 -0.36123 52 59 -0.27231 55 60 -0.12691 56 60 0.40645 PT5210.100S Fri May 5 11:53:36 2023 -24.65432 -24.65377 -24.64987 -19.16061 -19.14745 -19.13333 -19.13094 -19.12635 -19.12633 -19.12577 -19.12209 -6.87166 -1.20999 -1.16627 -1.16498 -1.06141 -1.03659 -1.02712 -1.02317 -1.01800 -1.00984 -1.00432 -1.00204 -0.59617 -0.57794 -0.55007 -0.54858 -0.54747 -0.54221 -0.53866 -0.53354 -0.53160 -0.52197 -0.50949 -0.50150 -0.44264 -0.44019 -0.43348 -0.42767 -0.42540 -0.40981 -0.40598 -0.40164 -0.39608 -0.39398 -0.38818 -0.37969 -0.37449 -0.36973 -0.34206 -0.33506 -0.33161 -0.32993 -0.32600 -0.32434 -0.32220 -0.00468 0.01615 0.02506 0.03333 0.05187 0.06556 0.06828 0.08466 0.09729 0.11128 0.11318 0.12110 0.13168 0.13233 0.13716 0.14177 0.14825 0.15289 0.16155 0.16586 0.17118 0.17394 0.18235 0.19226 0.19462 0.19687 0.20694 0.21026 0.21728 0.22279 0.22979 0.23504 0.23637 0.23938 0.24606 0.25136 0.25601 0.26205 0.26651 0.27349 0.28228 0.28579 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14.54793 49.86079 49.87936 49.89392 49.90215 49.92501 49.93717 49.94737 49.97845 66.82314 66.83708 66.84751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.970903 -0.421355 -0.423243 -0.410468 -0.916115 0.587413 0.573588 0.302733 0.390458 -0.860659 0.434683 -0.826604 0.425677 0.440404 0.432486 -0.697831 0.395952 -0.752094 0.351693 -0.679059 0.398354 0.297674 -0.667829 0.333487 0.333480 -0.642164 0.315784 0.312655 -0.00000 -8.8228 2.6740 4.9409 10.4597 -70.8363 -68.6610 -79.0498 14.7303 0.5056 0.4240 2.0127 4.1881 -6.2008 14.7303 0.5056 0.4240 -99.5546 6.3601 -4.3368 -78.1352 -59.1248 60.9719 13.0242 28.8103 43.0939 19.7775 -1852.3591 -1113.4002 -662.4546 215.3259 -64.9346 55.1185 8.9917 47.7560 0.6180 -468.1764 -403.6405 -245.7995 -1.8695 -28.8231 -10.7492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-091 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5586319 RMSD=6.375e-09 PG=C01 [X(B1F3H16O8)] 0 0.262392195 -1.9280888803 0.3989766912 0 -0.299430588 -1.6464035027 -0.8726993133 0 -0.6012575484 -2.8145263946 1.0767313842 0 1.5336932575 -2.47826675 0.2481961817 0 0.3766086638 -0.6881452568 1.2120958149 0 1.0982710525 0.0017963801 0.9216226099 0 -0.5123532401 -0.1805311982 1.355026388 0 0.2441002268 3.3319032218 1.9414968275 0 -0.9978946799 1.8029051907 -1.2416127356 0 -1.8170477038 0.5574589529 1.5327465681 0 -1.8457435691 1.1810360467 0.7734973912 0 2.0783349266 1.0804845442 0.6304703125 0 1.5796084683 1.9177096182 0.7882090015 0 -2.4711629965 -0.1499475023 1.3428572526 0 2.3189611001 1.0995408833 -0.3193144875 0 0.555240626 3.3310975649 1.027638099 0 -0.2235748326 3.0624851452 0.4924464909 0 -1.4715364695 2.3209621319 -0.5435698081 0 -2.1471346604 2.8413237966 -0.9949967128 0 -0.1166959127 0.7656027772 -2.3022031579 0 0.8377815444 0.976649507 -2.2841213482 0 -0.1797217886 -0.0891721805 -1.8456223141 0 2.646077484 1.2252686409 -2.0948519612 0 3.0339125005 2.0647712233 -2.3752558363 0 3.2052625643 0.5397874774 -2.4838160402 0 -3.2783267161 -1.7620601502 1.1175534253 0 -2.4577377773 -2.2706724738 1.0142125006 0 -3.7169307921 -1.8192466963 0.2592413084 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] 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 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2624,-1.9281,.399;-.2994,-1.6464,-.8727;-.6013,-2.8145,1.0767;1.5337,-2.4783,.2482;.3766,-.6881,1.2121;1.0983,.0018,.9216;-.5124,-.1805,1.355;.2441,3.3319,1.9415;-.9979,1.8029,-1.2416;-1.817,.5575,1.5327;-1.8457,1.181,.7735;2.0783,1.0805,.6305;1.5796,1.9177,.7882;-2.4712,-.1499,1.3429;2.319,1.0995,-.3193;.5552,3.3311,1.0276;-.2236,3.0625,.4924;-1.4715,2.321,-.5436;-2.1471,2.8413,-.995;-.1167,.7656,-2.3022;.8378,.9767,-2.2841;-.1797,-.0892,-1.8456;2.6461,1.2253,-2.0949;3.0339,2.0648,-2.3753;3.2053,.5398,-2.4838;-3.2783,-1.7621,1.1176;-2.4577,-2.2707,1.0142;-3.7169,-1.8192,.2592; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-BF3/ CONF9 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 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 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 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 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 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 934.9485344074 28 28 28 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) -0.0293098505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.418503 0.000000 1.411033 2.292573 0.000000 1.393426 2.304072 2.314640 0.000000 1.487168 2.391999 2.344364 2.339334 0.000000 2.167097 2.808865 3.293043 2.606494 1.039803 0.000000 2.137339 2.675234 2.650148 3.269705 1.033612 1.677854 0.000000 5.481534 5.744446 6.264267 6.187761 4.087832 3.585995 3.640517 0.000000 4.266166 3.538599 5.181961 5.192004 3.757030 3.509628 3.303378 3.743337 0.000000 3.433286 3.598102 3.613361 4.700337 2.542926 3.030069 1.509451 3.480366 3.149479 0.000000 3.775071 3.618765 4.195857 5.008696 2.936845 3.174865 1.992479 3.218369 2.272936 0.982920 0.000000 3.521754 3.917806 4.748734 3.620425 2.522343 1.486224 2.970994 3.186235 3.672843 4.032575 3.927971 0.000000 4.083715 4.358016 5.218571 4.429258 2.901270 1.979952 3.016654 2.261327 3.282816 3.733884 3.503704 0.987196 0.000000 3.394852 3.444487 3.266091 4.760066 2.901131 3.597405 1.959086 4.455817 3.558601 0.982013 1.576971 4.766486 4.581658 0.000000 3.729874 3.834374 5.079030 3.706673 3.051847 2.057924 3.529638 3.794701 3.513814 4.564050 4.306465 0.979977 1.562898 5.222004 0.000000 5.304717 5.396041 6.253686 5.942526 4.027437 3.374962 3.684898 0.965374 3.145966 3.684557 3.232967 2.746419 1.761908 4.623436 3.147195 0.000000 5.015050 4.903367 5.918048 5.817867 3.865921 3.361441 3.368173 1.546303 2.278832 3.145876 2.500054 3.040751 2.156260 4.011804 3.313094 0.982413 0.000000 4.685012 4.149958 5.454906 5.717595 3.943695 3.758887 3.283621 3.184489 0.989941 2.745981 1.781608 3.939383 3.353466 3.265464 3.988738 2.756246 1.783422 0.000000 5.522344 4.854757 6.218556 6.587265 4.868027 4.719005 4.162538 3.818595 1.568402 3.422643 2.444374 4.857704 4.233379 3.810283 4.841112 3.410830 2.441615 0.964881 0.000000 3.833543 2.809742 4.946648 4.444211 3.834975 3.528824 3.798295 4.972430 1.725503 4.200162 3.552763 3.676668 3.708834 4.434886 3.158447 4.256889 3.619000 2.710632 3.184350 0.000000 3.995947 3.188381 5.266800 4.339743 3.899712 3.360802 4.050349 4.873964 2.266987 4.668224 4.073342 3.169322 3.297744 5.037193 2.463628 4.073206 3.631324 3.188988 3.748143 0.977699 0.000000 2.935184 1.840076 4.018134 3.609382 3.165109 3.049457 3.219183 5.121099 2.148067 3.809507 3.353930 3.549359 3.749651 3.926932 3.160074 4.527034 3.924466 3.028675 3.630714 0.971122 1.537391 0.000000 4.673842 4.291407 6.076518 4.521443 4.443821 3.604401 4.884017 5.147768 3.786848 5.790071 5.329713 2.787593 3.151011 6.316266 1.809792 4.307674 4.278362 4.534508 5.176504 2.808417 1.835094 3.126501 0.000000 5.596483 5.209767 6.995586 5.456405 5.244893 4.344189 5.615371 5.293678 4.196330 6.409079 5.874239 3.303988 3.484844 7.002514 2.381117 4.396258 4.453131 4.870295 5.417693 3.408740 2.452612 3.904796 0.966337 0.000000 4.802228 4.433735 6.198267 4.400760 4.813405 4.040527 5.392239 6.012303 4.561257 6.430917 6.044332 3.355756 3.904814 6.880477 2.404978 5.210023 5.194138 5.367456 6.013469 3.334574 2.415718 3.501571 0.966367 1.538415 0.000000 3.616712 3.584453 2.876813 4.942092 3.810615 4.722731 3.195033 6.247787 4.845102 2.772705 3.291274 6.083678 6.103172 1.816916 6.448487 6.375310 5.744433 4.763916 5.189760 5.299031 6.001189 4.602208 7.371719 8.166316 7.765648 0.000000 2.809802 2.934014 1.935511 4.069570 3.252241 4.221124 2.875650 6.288771 4.879951 2.945792 3.513797 5.652740 5.821837 2.146081 5.996122 6.360664 5.805712 4.947968 5.501445 5.069325 5.681950 4.257576 6.923642 7.774496 7.225266 0.970944 0.000000 3.983263 3.604230 3.371393 5.291832 4.352515 5.190483 3.762373 6.712235 4.771342 3.298500 3.573164 6.490867 6.503690 2.347918 6.729490 6.735572 6.007431 4.777827 5.075263 5.118998 5.918710 4.464914 7.436310 8.221925 7.810644 0.965579 1.536012 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.482,-1.2425,-.2513;1.1421,-1.0248,1.1085;2.8433,-.914,-.4243;1.2346,-2.5689,-.5991;.6813,-.362,-1.1431;-.3292,-.5857,-1.2435;.7672,.6487,-.9446;-2.2566,2.3143,-2.1004;-1.3939,1.4219,1.4312;.8889,2.1186,-.6238;.1647,2.2849,.0196;-1.7832,-.776,-1.4856;-2.155,.1385,-1.493;1.7291,2.1407,-.116;-2.217,-1.2239,-.7297;-2.6989,1.812,-1.4047;-2.2564,2.0851,-.5712;-1.3529,2.2877,.9531;-1.5708,2.9713,1.5982;-1.3367,-.1626,2.1119;-1.9834,-.7533,1.6773;-.4748,-.4841,1.8008;-3.0384,-1.9158,.727;-3.9972,-1.7968,.7442;-2.8914,-2.8542,.9047;3.3633,1.736,.5674;3.3251,.7878,.3619;3.3628,1.7823,1.5319; 0.6286636 0.4444468 0.3518450 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= 612 RedAO= T EigKep= 3.71D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 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= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.564833550262 -936.601998017383 -0.037164467120 -936.602165137341 -0.000167119958 -936.602322171737 -0.000157034397 -936.602331985491 -0.000009813754 -936.602332859848 -0.000000874357 -936.602332895929 -0.000000036081 -936.602332906364 -0.000000010435 -936.602332906463 -0.000000000099 -936.602332906499 -0.000000000037 -936.602332906 10 9.333960892039e+02 -4.090646939952e+03 1.285717008706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 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. PT2435S Fri May 5 11:58:41 2023 -24.65229 -24.65177 -24.64786 -19.15840 -19.14714 -19.13300 -19.13066 -19.12600 -19.12599 -19.12558 -19.12188 -6.86108 -1.20602 -1.16304 -1.16178 -1.05905 -1.03576 -1.02608 -1.02205 -1.01689 -1.00869 -1.00307 -1.00100 -0.59264 -0.57563 -0.54854 -0.54750 -0.54534 -0.54082 -0.53749 -0.53232 -0.53043 -0.52006 -0.50664 -0.49868 -0.44230 -0.43950 -0.43290 -0.42667 -0.42408 -0.40946 -0.40552 -0.40091 -0.39575 -0.39382 -0.38777 -0.37905 -0.37419 -0.36919 -0.34240 -0.33498 -0.33167 -0.33000 -0.32612 -0.32460 -0.32233 -0.00523 0.01534 0.02427 0.03240 0.05022 0.06424 0.06653 0.08294 0.09495 0.10955 0.11102 0.11890 0.12792 0.13007 0.13507 0.14005 0.14563 0.15012 0.15967 0.16389 0.16911 0.17110 0.17947 0.18571 0.19000 0.19384 0.20305 0.20386 0.21204 0.21763 0.22518 0.23049 0.23193 0.23495 0.23686 0.24496 0.25060 0.25475 0.26217 0.26409 0.27018 0.27733 0.28050 0.28358 0.28625 0.29073 0.29143 0.29253 0.30009 0.30635 0.31147 0.32055 0.33673 0.34187 0.35278 0.36205 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1.41919 1.43087 1.43695 1.44132 1.46294 1.47478 1.47734 1.48853 1.49385 1.50753 1.52262 1.53075 1.54607 1.55054 1.55804 1.56375 1.57102 1.58383 1.59279 1.59592 1.61233 1.62420 1.63136 1.65324 1.66344 1.67343 1.67981 1.68392 1.69237 1.71992 1.73146 1.74394 1.77154 1.77503 1.79664 1.80721 1.81803 1.85682 1.87773 1.88067 1.89288 1.92268 1.93740 2.00554 2.00739 2.05061 2.05470 2.08159 2.08946 2.10816 2.13018 2.13332 2.17367 2.18940 2.24529 2.25311 2.28466 2.29173 2.31050 2.32508 2.33996 2.37160 2.42659 2.43356 2.54990 2.57212 2.62865 2.66456 2.70620 2.71579 2.73328 2.74410 2.75051 2.77326 2.78657 2.79814 2.81603 2.82472 2.84224 2.86752 2.88618 2.89400 2.90781 2.93514 2.98062 3.00464 3.08771 3.11097 3.12917 3.14278 3.16380 3.17219 3.19131 3.20873 3.23456 3.26053 3.27539 3.28751 3.29597 3.31537 3.32337 3.33450 3.35309 3.35694 3.36965 3.38109 3.39922 3.40399 3.41625 3.41868 3.44213 3.45071 3.46660 3.47054 3.48299 3.50140 3.50328 3.51533 3.51987 3.52205 3.55464 3.55986 3.56810 3.58166 3.60596 3.61765 3.63962 3.70216 3.70911 3.72288 3.74295 3.80835 3.82928 3.84820 3.91195 3.93214 3.97211 3.97860 4.03149 4.03922 4.06355 4.07624 4.10675 4.11961 4.13247 4.15561 4.16549 4.17319 4.19505 4.19939 4.21403 4.23981 4.25708 4.28567 4.29158 4.30443 4.33697 4.34513 4.39144 4.39641 4.42879 4.45914 4.56445 4.60821 4.63898 4.64648 4.64975 4.66036 4.66620 4.67088 4.70090 4.71300 4.71890 4.73176 4.74557 4.75159 4.75593 4.77552 4.78627 4.78967 4.81932 4.83078 4.84972 4.87489 4.88201 4.88895 4.90104 4.91719 4.95015 4.95910 4.96903 5.00401 5.01511 5.02851 5.04368 5.06915 5.07610 5.09136 5.10876 5.12675 5.14067 5.15569 5.15793 5.17752 5.18953 5.20995 5.22948 5.23235 5.23910 5.25873 5.26581 5.29412 5.30666 5.30967 5.31517 5.31662 5.32266 5.34246 5.34704 5.36966 5.37962 5.39251 5.40815 5.41920 5.42655 5.43479 5.43933 5.44894 5.46188 5.47095 5.47774 5.49629 5.50652 5.55349 5.56286 5.56981 5.57196 5.57583 5.58476 5.59787 5.60138 5.61560 5.62905 5.65290 5.65871 5.68328 5.69882 5.71484 5.72914 5.74506 5.75531 5.76855 5.79396 5.79989 5.82312 5.84963 5.86286 5.89755 5.92469 5.94681 5.97352 6.08962 6.40046 6.44798 6.48165 6.48792 6.53619 6.58239 6.64159 6.64608 6.64821 6.65864 6.68078 6.71809 6.73467 6.74469 6.75854 6.78226 6.85963 6.90001 6.91556 6.94779 6.95138 6.96027 6.96352 6.97190 6.98437 6.99082 7.00307 7.01391 7.03383 7.05036 7.06212 7.08545 7.09117 7.12099 7.14479 7.16634 7.17765 7.22176 7.35357 7.36800 7.39017 7.43534 7.45823 7.65254 8.03419 8.05888 14.35926 14.37242 14.37583 14.38255 14.39189 14.39497 14.40063 14.41608 14.42170 14.42582 14.42819 14.43896 14.44466 14.44823 14.45406 14.46159 14.46721 14.47035 14.47423 14.48380 14.49416 14.51149 14.51754 14.60420 14.65754 14.66978 14.67661 14.67918 14.68719 14.70095 14.72514 14.77184 14.93658 15.04628 15.05239 15.05871 15.06494 15.07167 15.07944 15.09094 16.00097 19.32437 19.33813 19.36182 19.36491 19.37793 19.39409 19.39693 19.40752 19.44265 19.46146 19.52089 19.55104 19.57935 19.61031 19.63675 49.98784 50.00060 50.02193 50.04219 50.05729 50.06982 50.09020 50.12857 66.98651 67.06344 67.07601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.302357 -0.513972 -0.433332 -0.457045 -1.261636 0.734222 0.699991 0.282910 0.462996 -0.974161 0.470291 -0.968975 0.496889 0.475308 0.471146 -0.748348 0.448259 -0.768235 0.313453 -0.807950 0.443279 0.369894 -0.595866 0.290158 0.291095 -0.667141 0.358853 0.285560 -0.00000 -8.7697 2.7349 4.7270 10.3311 -69.9008 -68.1541 -78.1773 14.7382 0.3375 0.3966 2.1766 3.9233 -6.0999 14.7382 0.3375 0.3966 -98.9396 7.0275 -4.3011 -75.8195 -56.4349 58.8470 12.0653 28.5447 41.9787 19.0571 -1836.4178 -1109.6530 -655.0316 213.4103 -64.3561 57.2215 8.9171 46.5852 1.2385 -463.5729 -401.0347 -244.9226 -2.8562 -28.9032 -11.0102 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-091 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF9water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.6023329 RMSD=2.359e-09 Dipole=0.1539725,3.2436084,-2.4445968 Quadrupole=9.9283416,-8.3355691,-1.5927726,2.6301961,-6.5713164,-0.8174974 PG=C01 [X(B1F3H16O8)] 0 0.262392195 -1.9280888803 0.3989766912 0 -0.299430588 -1.6464035027 -0.8726993133 0 -0.6012575484 -2.8145263946 1.0767313842 0 1.5336932575 -2.47826675 0.2481961817 0 0.3766086638 -0.6881452568 1.2120958149 0 1.0982710525 0.0017963801 0.9216226099 0 -0.5123532401 -0.1805311982 1.355026388 0 0.2441002268 3.3319032218 1.9414968275 0 -0.9978946799 1.8029051907 -1.2416127356 0 -1.8170477038 0.5574589529 1.5327465681 0 -1.8457435691 1.1810360467 0.7734973912 0 2.0783349266 1.0804845442 0.6304703125 0 1.5796084683 1.9177096182 0.7882090015 0 -2.4711629965 -0.1499475023 1.3428572526 0 2.3189611001 1.0995408833 -0.3193144875 0 0.555240626 3.3310975649 1.027638099 0 -0.2235748326 3.0624851452 0.4924464909 0 -1.4715364695 2.3209621319 -0.5435698081 0 -2.1471346604 2.8413237966 -0.9949967128 0 -0.1166959127 0.7656027772 -2.3022031579 0 0.8377815444 0.976649507 -2.2841213482 0 -0.1797217886 -0.0891721805 -1.8456223141 0 2.646077484 1.2252686409 -2.0948519612 0 3.0339125005 2.0647712233 -2.3752558363 0 3.2052625643 0.5397874774 -2.4838160402 0 -3.2783267161 -1.7620601502 1.1175534253 0 -2.4577377773 -2.2706724738 1.0142125006 0 -3.7169307921 -1.8192466963 0.2592413084