Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 9Agua-BF3 CONF47 water EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1766,-1.5619,.5117;-.4197,-2.1092,1.7631;.8841,-2.2248,-.1173;-1.3242,-1.6655,-.2828;.2126,-.1343,.6926;-.5821,.5098,.9313;.7591,.3024,-.0958;-2.7624,2.639,-1.7989;.5284,3.6178,-.0235;3.0895,-1.0319,1.987;1.4655,.9353,-1.1637;1.2284,1.8936,-1.1052;-1.6962,1.3902,1.1872;-2.4281,.7871,1.4512;2.4384,.8508,-.9762;-1.9292,1.7292,.2954;.5175,3.4569,-.9726;-.405,3.193,-1.1588;-1.9709,2.2905,-1.3769;-1.6668,1.5373,-1.9343;3.4592,-1.4696,1.2132;2.6878,-1.8345,.7629;-3.5697,-.4595,1.9193;-3.6732,-.9651,1.1062;-3.0298,-1.0301,2.4768;-.8902,.201,-2.7513;.0124,.3626,-2.4361;-1.187,-.5414,-2.2133;4.0144,.5762,-.5185;4.4554,.1677,-1.2702;3.8828,-.1582,.1212; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212121/Gau-24680.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212121/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF4 #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 9Agua-BF3 CONF47 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 -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 R30 R31 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 18 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 29 19 18 19 20 26 22 31 24 25 27 28 30 31 1.3873 1.4 1.3996 1.4908 1.0505 1.054 1.4428 1.4283 0.9623 0.9627 0.9628 0.9889 0.9944 1.7225 0.9844 0.9822 1.754 1.6639 1.7644 0.9774 1.8205 0.9851 1.7482 0.9649 1.7583 0.9631 0.9633 0.9696 0.9637 0.9624 0.9828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 6 6 14 9 9 12 8 8 8 16 16 18 10 10 22 14 14 24 20 20 27 15 15 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 18 20 18 20 20 22 31 31 24 25 25 27 28 28 30 31 31 110.5669 109.8227 108.3037 109.3386 108.0678 110.7212 114.6594 116.1904 107.9476 105.4578 107.7768 107.7967 104.3469 103.4597 106.1714 102.8743 104.104 97.4657 123.3819 125.4846 106.424 91.3657 106.6036 100.4447 103.8843 104.6291 100.6539 102.5797 102.162 103.7589 97.7125 101.0217 103.5119 106.8093 100.1136 104.6329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 11 13 17 19 21 5 5 11 13 11 13 17 19 21 6 7 12 14 15 16 18 20 31 6 7 12 14 15 16 18 20 31 13 11 17 23 29 19 19 26 29 13 11 17 23 29 19 19 26 29 9 8 6 1 3 3 2 2 5 9 8 6 1 3 3 2 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.6344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.0973 171.7023 172.527 173.829 171.1442 166.2004 174.0957 173.9602 176.9325 179.0171 186.6971 177.9981 183.41 189.2747 184.3501 187.8387 182.1215 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 6 6 6 14 14 14 6 6 16 16 9 9 9 12 12 12 8 8 16 16 18 18 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 29 29 29 29 19 19 19 19 19 19 23 23 23 23 19 19 19 19 19 19 26 26 26 26 26 26 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 30 31 30 31 8 18 20 8 18 20 24 25 24 25 8 16 20 8 16 20 27 28 27 28 27 28 15 30 15 30 -74.765 158.1019 165.4249 38.2918 45.7007 -81.4324 151.545 -93.6282 21.6216 136.4484 15.896 -94.5853 145.9237 35.4423 43.1392 -62.2544 -72.0846 -177.4782 126.5287 18.4423 -121.0739 130.8397 154.7233 -70.2012 30.0601 46.3209 -178.6035 -78.3423 -64.1983 42.222 43.4707 149.891 108.5464 -25.9893 -132.5423 -148.5391 76.9252 -29.6277 152.6649 -102.6589 -72.3571 32.319 20.3734 125.0495 -75.3556 175.2741 31.4373 -77.9329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 407 A 394 A 612 407 1073.7117657425 31 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= 394 RedAO= T EigKep= 1.56D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 38 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00202 0.00229 0.00281 0.00319 0.00419 0.00498 0.00570 0.00618 0.00778 0.00928 0.01202 0.01462 0.01666 0.01787 0.02050 0.02110 0.02434 0.02751 0.02797 0.03113 0.03256 0.03300 0.04010 0.04162 0.04400 0.04561 0.04953 0.05001 0.05081 0.05400 0.05847 0.06019 0.06408 0.06494 0.06624 0.06829 0.06889 0.07321 0.07345 0.07384 0.07843 0.08105 0.08724 0.09300 0.09725 0.10076 0.10890 0.11413 0.11823 0.12633 0.13077 0.13443 0.13712 0.15203 0.15899 0.16234 0.17723 0.20720 0.24131 0.25033 0.26285 0.29410 0.37194 0.38498 0.39966 0.42178 0.45353 0.46511 0.47300 0.48599 0.49028 0.50426 0.50866 0.51002 0.51918 0.54286 0.54703 0.54710 0.54873 0.54901 0.54939 0.54975 0.55288 0.59088 0.60900 1.62869 -1.11092797e-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 R30 R31 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 2.65861 2.65752 2.66698 2.81009 1.96993 1.94993 2.80378 2.85934 1.82346 1.82432 1.82488 1.86237 1.86721 3.36149 1.85712 1.85793 3.41847 3.26974 3.35790 1.85359 3.43269 1.86467 3.35643 1.83558 3.35609 1.82482 1.83412 1.84818 1.83256 1.82407 1.86001 1.93107 1.90393 1.88677 1.91192 1.88813 1.94207 1.99985 2.02489 1.87318 1.86004 1.95915 1.89433 1.78641 1.81763 1.86305 1.90272 1.83208 1.69071 2.17493 2.17315 1.86507 1.55966 1.84359 1.79395 1.82858 1.91526 1.84240 1.93489 1.66948 1.82917 1.68210 1.79977 1.79617 1.95081 1.72677 1.83818 3.14707 3.05510 2.96554 2.89968 3.00897 2.96544 2.97521 3.00681 3.02796 3.11319 3.10401 3.33807 3.00254 3.18217 3.32776 3.28671 3.33146 3.13175 -1.03405 3.05013 -3.12585 0.95832 1.05629 -1.14273 2.71232 -1.50241 0.47443 2.54289 0.28653 -1.64772 2.55127 0.61701 0.78208 -1.07810 -1.36708 3.05591 2.13366 0.22397 -2.11509 2.25841 2.71508 -1.25738 0.52496 0.85803 -3.11443 -1.33209 -1.77593 0.08100 0.08670 1.94364 1.80722 -0.54119 -2.38386 -2.56280 1.37198 -0.47069 2.58661 -1.88644 -1.31402 0.49612 0.26586 2.07600 -1.56659 2.71377 0.37510 -1.62773 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00009 0.00012 0.00002 -0.00003 -0.00001 -0.00004 0.00008 -0.00002 0.00001 -0.00000 0.00003 0.00001 -0.00009 0.00009 -0.00002 -0.00079 -0.00004 0.00064 0.00002 0.00000 0.00002 -0.00023 -0.00000 0.00017 0.00001 -0.00001 0.00006 0.00001 0.00002 -0.00000 0.00006 -0.00007 -0.00002 0.00004 0.00003 -0.00004 0.00019 0.00001 0.00014 -0.00016 -0.00028 0.00004 -0.00003 -0.00012 0.00008 -0.00017 -0.00007 -0.00004 0.00002 -0.00004 0.00002 0.00007 -0.00007 -0.00001 0.00003 -0.00019 -0.00006 -0.00021 0.00024 0.00002 -0.00023 0.00015 -0.00000 -0.00015 -0.00001 -0.00010 0.00037 -0.00023 0.00018 0.00030 0.00019 -0.00001 0.00008 -0.00010 0.00002 -0.00006 -0.00009 -0.00005 0.00017 -0.00002 0.00048 0.00022 -0.00027 0.00007 -0.00004 -0.00043 -0.00013 -0.00052 -0.00017 -0.00056 0.00025 0.00004 -0.00007 -0.00029 -0.00009 -0.00009 0.00018 0.00018 -0.00016 -0.00007 0.00027 0.00037 0.00019 0.00031 -0.00015 -0.00003 0.00023 0.00016 0.00012 0.00028 0.00021 0.00017 0.00018 0.00032 0.00013 0.00026 0.00041 0.00028 0.00034 0.00021 0.00007 0.00013 -0.00025 -0.00028 -0.00036 -0.00039 -0.00028 -0.00031 -0.00041 -0.00022 -0.00048 -0.00028 -0.00002 0.00001 0.00003 -0.00006 0.00006 0.00000 -0.00017 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00011 0.00001 -0.00002 -0.00035 -0.00006 0.00022 0.00001 -0.00011 0.00001 -0.00007 0.00000 -0.00006 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00006 -0.00001 0.00001 -0.00002 0.00003 -0.00006 0.00004 -0.00001 -0.00012 -0.00003 -0.00002 -0.00003 -0.00001 -0.00011 0.00001 -0.00001 0.00006 -0.00004 -0.00003 -0.00005 0.00005 0.00002 -0.00003 -0.00003 0.00016 0.00034 0.00005 0.00006 -0.00000 0.00007 -0.00003 -0.00004 0.00011 0.00001 -0.00014 -0.00006 0.00005 -0.00009 0.00003 -0.00011 0.00001 0.00009 -0.00002 0.00011 0.00006 0.00011 0.00016 0.00006 -0.00008 0.00005 -0.00004 -0.00004 0.00022 0.00019 0.00018 0.00015 0.00020 0.00017 0.00009 0.00000 0.00010 0.00000 0.00004 0.00005 0.00006 0.00007 -0.00001 -0.00000 0.00011 0.00012 0.00002 -0.00004 -0.00012 -0.00018 -0.00013 -0.00017 -0.00015 -0.00006 -0.00010 -0.00009 0.00017 0.00028 0.00010 0.00021 0.00016 0.00014 0.00010 0.00004 0.00002 -0.00002 -0.00006 -0.00007 0.00004 0.00003 0.00001 -0.00001 0.00008 0.00007 0.00010 0.00010 -0.00000 -0.00008 0.00016 -0.00005 0.00003 -0.00000 -0.00020 0.00010 -0.00002 0.00001 -0.00000 0.00004 0.00002 -0.00020 0.00010 -0.00004 -0.00114 -0.00010 0.00086 0.00002 -0.00011 0.00003 -0.00030 0.00000 0.00011 0.00000 -0.00001 0.00005 0.00002 0.00002 0.00000 0.00007 -0.00011 0.00004 0.00003 0.00004 -0.00006 0.00021 -0.00004 0.00018 -0.00017 -0.00040 0.00001 -0.00004 -0.00014 0.00006 -0.00028 -0.00005 -0.00005 0.00008 -0.00008 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00022 0.00010 0.00013 0.00029 0.00008 -0.00023 0.00022 -0.00003 -0.00019 0.00011 -0.00009 0.00023 -0.00029 0.00023 0.00020 0.00022 -0.00012 0.00009 -0.00001 -0.00000 0.00005 -0.00003 0.00006 0.00033 0.00005 0.00040 0.00027 -0.00032 0.00003 0.00018 -0.00024 0.00005 -0.00037 0.00003 -0.00039 0.00035 0.00004 0.00002 -0.00029 -0.00004 -0.00004 0.00024 0.00025 -0.00017 -0.00007 0.00038 0.00048 0.00021 0.00027 -0.00026 -0.00020 0.00010 -0.00001 -0.00003 0.00021 0.00010 0.00009 0.00036 0.00060 0.00023 0.00047 0.00058 0.00042 0.00043 0.00025 0.00010 0.00011 -0.00031 -0.00036 -0.00032 -0.00036 -0.00027 -0.00031 -0.00034 -0.00014 -0.00038 -0.00018 2.65861 2.65745 2.66714 2.81005 1.96995 1.94992 2.80358 2.85944 1.82344 1.82433 1.82487 1.86240 1.86723 3.36129 1.85722 1.85788 3.41734 3.26965 3.35877 1.85361 3.43258 1.86470 3.35613 1.83558 3.35620 1.82483 1.83411 1.84823 1.83258 1.82409 1.86001 1.93114 1.90382 1.88681 1.91195 1.88817 1.94201 2.00006 2.02484 1.87336 1.85986 1.95875 1.89434 1.78637 1.81749 1.86311 1.90244 1.83202 1.69066 2.17502 2.17308 1.86506 1.55967 1.84357 1.79396 1.82858 1.91504 1.84250 1.93502 1.66977 1.82925 1.68187 1.79999 1.79614 1.95062 1.72688 1.83809 3.14731 3.05481 2.96577 2.89989 3.00919 2.96532 2.97530 3.00680 3.02796 3.11324 3.10397 3.33813 3.00287 3.18222 3.32816 3.28698 3.33114 3.13178 -1.03387 3.04988 -3.12580 0.95795 1.05632 -1.14312 2.71267 -1.50237 0.47445 2.54260 0.28649 -1.64776 2.55151 0.61726 0.78191 -1.07818 -1.36670 3.05640 2.13386 0.22424 -2.11535 2.25820 2.71517 -1.25739 0.52493 0.85824 -3.11433 -1.33201 -1.77558 0.08160 0.08693 1.94411 1.80780 -0.54076 -2.38342 -2.56255 1.37208 -0.47059 2.58630 -1.88680 -1.31434 0.49575 0.26560 2.07569 -1.56693 2.71362 0.37472 -1.62792 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.000941 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.340010e-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 R30 R31 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 18 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 29 19 18 19 20 26 22 31 24 25 27 28 30 31 1.4069 1.4063 1.4113 1.487 1.0424 1.0319 1.4837 1.5131 0.9649 0.9654 0.9657 0.9855 0.9881 1.7788 0.9827 0.9832 1.809 1.7303 1.7769 0.9809 1.8165 0.9867 1.7761 0.9713 1.776 0.9657 0.9706 0.978 0.9697 0.9653 0.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 6 6 14 9 9 12 8 8 8 16 16 18 10 10 22 14 14 24 20 20 27 15 15 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 18 20 18 20 20 22 31 31 24 25 25 27 28 28 30 31 31 110.6421 109.0872 108.104 109.5451 108.182 111.2726 114.5829 116.0174 107.3252 106.5723 112.2513 108.5371 102.3538 104.1428 106.7447 109.018 104.9704 96.8707 124.6145 124.5125 106.8606 89.3618 105.6299 102.7857 104.7699 109.7362 105.5618 110.861 95.6541 104.8039 96.377 103.1191 102.9129 111.7734 98.9367 105.3197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 13 11 13 17 19 21 5 5 11 13 11 13 17 19 6 7 12 14 15 16 18 20 31 6 7 12 14 15 16 18 20 13 11 17 23 29 19 19 26 29 13 11 17 23 29 19 19 26 9 8 6 1 3 3 2 2 5 9 8 6 1 3 3 2 2 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 180.314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.0443 169.9129 166.1396 172.4014 169.9072 170.467 172.2775 173.4895 178.3726 177.8464 191.2574 172.0328 182.3251 190.6666 188.3147 190.8787 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 6 6 6 14 14 14 6 6 16 16 9 9 9 12 12 12 8 8 16 16 18 18 10 10 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 29 29 29 29 19 19 19 19 19 19 23 23 23 23 19 19 19 19 19 19 26 26 26 26 26 26 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 30 31 30 31 8 18 20 8 18 20 24 25 24 25 8 16 20 8 16 20 27 28 27 28 27 28 15 30 15 -59.2464 174.7593 -179.0982 54.9075 60.5208 -65.4734 155.4045 -86.0818 27.183 145.6966 16.4172 -94.4075 146.1771 35.3523 44.8101 -61.7708 -78.3282 175.0909 122.2495 12.8324 -121.1856 129.3973 155.5624 -72.0426 30.0778 49.1613 -178.4437 -76.3233 -101.7534 4.6411 4.9677 111.3622 103.5462 -31.0077 -136.5851 -146.8373 78.6087 -26.9686 148.2018 -108.0851 -75.2878 28.4253 15.2329 118.946 -89.7591 155.4873 21.4914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0333409507 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1765,-1.5619,.5117;-.4197,-2.1092,1.7631;.8841,-2.2248,-.1173;-1.3242,-1.6655,-.2828;.2126,-.1343,.6926;-.5822,.5098,.9313;.7591,.3024,-.0958;-2.7624,2.639,-1.7989;.5285,3.6178,-.0235;3.0895,-1.0319,1.987;1.4655,.9353,-1.1637;1.2284,1.8936,-1.1051;-1.6962,1.3902,1.1872;-2.4281,.7871,1.4512;2.4384,.8508,-.9762;-1.9292,1.7293,.2954;.5175,3.4569,-.9726;-.405,3.193,-1.1588;-1.9709,2.2905,-1.3769;-1.6668,1.5373,-1.9343;3.4592,-1.4696,1.2132;2.6878,-1.8345,.7629;-3.5697,-.4595,1.9193;-3.6732,-.9651,1.1062;-3.0298,-1.0301,2.4768;-.8902,.201,-2.7513;.0124,.3627,-2.4361;-1.187,-.5414,-2.2133;4.0144,.5762,-.5185;4.4554,.1677,-1.2702;3.8829,-.1582,.1213; 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5.163691 0.000000 3.498744 4.803060 3.890522 3.035275 3.087396 3.308266 2.358724 3.655719 4.120332 5.648757 1.849237 2.280828 4.062011 4.545835 2.637729 3.576899 3.432998 3.114867 2.949421 2.120633 5.168696 4.590749 5.657404 5.680724 5.339034 0.978014 0.000000 2.931184 4.072637 3.572987 1.932501 3.082728 3.209109 2.822377 3.673229 5.074148 6.100441 3.061699 3.545582 3.863534 4.014439 3.854805 3.433196 4.521644 3.969452 3.102282 2.208393 5.625910 4.847210 4.716460 4.559523 4.386082 0.969749 1.523422 0.000000 4.973305 6.113071 4.358500 5.640740 4.285403 5.054413 3.477599 7.253415 5.018479 3.206283 2.712334 3.212123 6.289213 6.980329 1.730273 6.336216 4.758739 5.326111 6.370477 5.946700 2.756128 3.131047 8.113689 8.544619 7.524425 5.178368 4.225998 5.352359 0.000000 5.430353 6.640512 4.678717 5.949134 4.929100 5.737216 4.093442 7.679815 5.752335 3.816194 3.211011 3.793216 6.994004 7.648190 2.272579 6.968471 5.373392 5.895372 6.841412 6.314068 3.188491 3.550864 8.717766 9.074754 8.099743 5.330453 4.421449 5.542462 0.965258 0.000000 4.467705 5.504111 3.699091 5.296778 3.938446 4.817945 3.311009 7.528479 5.388725 2.290174 2.981407 3.614199 6.163033 6.764709 2.119378 6.340081 5.228010 5.713683 6.608125 6.172670 1.775967 2.241243 7.733807 8.203638 7.066743 5.353415 4.449355 5.349014 0.984276 1.550017 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1469,-1.6773,.3312;.8781,-2.6753,-.3386;-1.1266,-2.153,.6911;.8512,-1.2893,1.4911;-.0317,-.5318,-.6;.8573,-.1095,-.9436;-.627,.2394,-.2599;2.8395,3.1146,.722;.0774,3.217,-2.034;-3.3844,-1.8166,-1.6632;-1.3919,1.458,.2083;-1.0677,2.2173,-.3297;2.1336,.4986,-1.3935;2.7895,-.1973,-1.1668;-2.3655,1.3658,.0669;2.2803,1.2412,-.7661;-.0756,3.4679,-1.1145;.7638,3.2593,-.6519;2.1061,2.5926,.3745;1.6237,2.2236,1.1522;-3.5501,-1.6959,-.7196;-2.6922,-1.8597,-.2946;3.5891,-1.7716,-.7739;4.0822,-1.7097,.0541;2.771,-2.2389,-.541;.49,1.4409,2.2732;-.298,1.5124,1.6983;.7244,.5025,2.2038;-4.0263,.9718,-.2165;-4.5516,1.0328,.591;-3.9273,.008,-.3901; 0.4719182 0.4050148 0.2737823 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 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= 394 RedAO= T EigKep= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 1.24642511e+00 1.25768781e+00 -3.47182909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.002214464 0.007924003 -0.000401344 -0.002478055 -0.004205343 0.009072527 0.008441726 -0.002659257 -0.002677689 -0.007009608 0.000718961 -0.006394162 0.000555969 0.001206413 0.000344451 0.002922511 -0.003410857 -0.001275293 -0.002465891 -0.002835094 0.002015895 -0.002246437 0.001388720 -0.000984058 0.000557038 0.001531625 0.003094396 -0.000747531 0.001518610 0.003386670 0.000318278 0.000853630 -0.003317098 0.000718221 -0.000439308 -0.000537390 -0.001185982 0.002529729 0.001925979 -0.000563587 -0.000036958 0.000073473 -0.001695261 0.000470769 -0.000557643 -0.000327632 0.001182616 -0.001137724 0.001529064 0.001104068 -0.001586361 -0.003035916 -0.000964299 -0.000613775 0.001391072 0.000744078 0.001562276 0.000071640 -0.000957143 -0.001114195 0.003607983 -0.000152095 -0.000407914 -0.005044458 -0.002504932 -0.002762440 -0.001517466 0.002456969 0.000903349 -0.000886496 -0.001710712 -0.003463388 0.001848559 -0.001930683 0.002853366 -0.001097796 0.001448408 -0.002390213 0.004262430 0.000900828 0.001864781 -0.001405828 -0.004274799 0.003219853 0.001120068 0.002042435 0.000531727 0.002188653 -0.000672387 -0.002681713 -0.000039732 -0.001267995 0.001453658 0.009072527 0.002659210 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.03961523451 -1013.03961614498 -0.000000910464 -1013.03961613645 0.000000008529 -1013.03961616082 -0.000000024373 -1013.03961616105 -0.000000000228 -1013.03961616099 0.000000000060 -1013.03961616 6 1.009731345313e+03 -4.539481061798e+03 1.447027467752e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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) PT34737.800S Fri Sep 30 00:22:29 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.977810 -0.433308 -0.438821 -0.391299 -0.982151 0.591388 0.601204 0.361584 0.295913 0.295658 -0.960559 0.456284 -0.883498 0.456813 0.512321 0.436252 -0.659309 0.373042 -0.752588 0.384892 -0.590982 0.303321 -0.580350 0.300865 0.300546 -0.581856 0.327390 0.284965 -0.761471 0.322474 0.433467 -0.00000 -24.65933 -24.65719 -24.65506 -19.16349 -19.13430 -19.13309 -19.13291 -19.12871 -19.12856 -19.12668 -19.12560 -19.12327 -6.87585 -1.21446 -1.17219 -1.16818 -1.06439 -1.02918 -1.02740 -1.02414 -1.01909 -1.01318 -1.01036 -1.00561 -0.99997 -0.59953 -0.58019 -0.55683 -0.54916 -0.54729 -0.54164 -0.53771 -0.53430 -0.53226 -0.52880 -0.52137 -0.51235 -0.50362 -0.45275 -0.43753 -0.43349 -0.42763 -0.42382 -0.41548 -0.41116 -0.40717 -0.40357 -0.39795 -0.39352 -0.38473 -0.38305 -0.37885 -0.36630 -0.33886 -0.33341 -0.33164 -0.33079 -0.32827 -0.32666 -0.32428 -0.32255 -0.00523 0.01452 0.02207 0.03238 0.05234 0.05968 0.07234 0.07975 0.08905 0.09945 0.11104 0.11885 0.12468 0.13218 0.13377 0.14065 0.14155 0.14747 0.15403 0.16026 0.16192 0.16928 0.17124 0.17691 0.18356 0.18724 0.18970 0.19608 0.19955 0.20881 0.21258 0.21606 0.21910 0.22142 0.22986 0.23518 0.23614 0.24784 0.25296 0.25428 0.25946 0.26363 0.26653 0.27304 0.27786 0.27943 0.28035 0.28688 0.28986 0.29486 0.29752 0.30568 0.30737 0.31457 0.32660 0.32958 0.33935 0.34546 0.35382 0.36776 0.37481 0.38977 0.40604 0.41647 0.42097 0.42771 0.44128 0.45796 0.46736 0.48558 0.49723 0.50436 0.50500 0.51711 0.52637 0.53218 0.54012 0.54253 0.55245 0.56271 0.57524 0.58247 0.59301 0.59846 0.60814 0.60956 0.62328 0.63495 0.64081 0.65476 0.66038 0.68153 0.69016 0.71337 0.74187 0.79477 0.91985 0.93276 0.94452 0.95406 0.95782 0.96614 0.97339 0.97867 0.98465 0.99225 1.00439 1.02677 1.03377 1.04270 1.05196 1.05739 1.07186 1.07209 1.08183 1.08733 1.09007 1.10119 1.10646 1.10887 1.12935 1.13860 1.14919 1.17633 1.19581 1.23430 1.24937 1.25412 1.26746 1.27593 1.28410 1.28947 1.29779 1.31291 1.32290 1.33039 1.33504 1.34687 1.34904 1.35432 1.36226 1.36813 1.38813 1.39176 1.39682 1.40800 1.40822 1.42093 1.42208 1.42521 1.44187 1.45803 1.46279 1.47027 1.48426 1.49088 1.50890 1.51761 1.53667 1.56290 1.57578 1.58447 1.60477 1.60794 1.61070 1.62823 1.65301 1.66403 1.67984 1.68539 1.69615 1.71489 1.72603 1.73903 1.75491 1.76833 1.77492 1.79381 1.82286 1.86416 1.92716 1.97834 2.00467 2.01484 2.02425 2.03147 2.04114 2.04794 2.06650 2.08942 2.17850 2.19574 2.20602 2.24001 2.25187 2.28176 2.29364 2.32705 2.33646 2.36493 2.37794 2.38536 2.41723 2.43171 2.44363 2.48427 2.55642 2.58918 2.59648 2.60546 2.62446 2.67854 2.68968 2.70269 2.71833 2.73557 2.74538 2.75779 2.77784 2.81456 2.83257 2.87910 2.89013 2.96667 3.07699 3.08334 3.08849 3.09135 3.09428 3.11293 3.11865 3.12957 3.13600 3.14069 3.15941 3.17264 3.17486 3.18033 3.19713 3.22087 3.22656 3.28230 3.29845 3.30313 3.31257 3.31746 3.32642 3.33980 3.34519 3.36961 3.46935 3.62631 3.66881 3.69258 3.69687 3.70521 3.71640 3.73860 3.73947 3.76809 3.79119 3.80919 3.82024 3.82595 3.83125 3.83351 3.88207 3.88780 3.89256 3.90076 3.90544 3.92693 3.92932 3.94051 3.94574 3.95690 3.96712 3.99932 4.08202 4.23016 4.25003 4.39052 4.63536 4.65069 4.99530 4.99885 5.00380 5.00494 5.01988 5.03395 5.05654 5.06889 5.12985 5.35793 5.37752 5.38265 5.40010 5.41367 5.42831 5.46349 5.48343 5.58822 5.61767 5.63373 5.64093 5.65712 5.66754 5.67784 5.70928 5.73287 5.79146 6.31716 6.33259 6.37758 6.41042 6.42694 6.45141 6.49596 6.61205 6.66178 14.55237 49.87870 49.88021 49.89147 49.90257 49.90683 49.91935 49.93620 49.95722 49.99368 66.83300 66.83370 66.84352 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 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.001740 -0.421846 -0.415664 -0.422554 -0.934030 0.590674 0.588476 0.361930 0.300928 0.306584 -0.929860 0.435478 -0.865401 0.445235 0.502146 0.434285 -0.679232 0.382480 -0.744950 0.373680 -0.652063 0.338983 -0.634361 0.310632 0.313887 -0.615304 0.340205 0.292155 -0.746205 0.320090 0.421884 -0.00000 1.03150093e+00 1.55746477e+00 -2.68781086e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6218 3.9587 -0.6832 4.7971 -71.4934 -96.3433 -88.3684 9.2360 8.7870 0.3764 13.9083 -10.9416 -2.9667 9.2360 8.7870 0.3764 50.9927 2.5122 -32.3336 44.7579 35.4182 65.9252 -29.2470 -3.3606 0.0658 -26.2501 -2184.9888 -2081.8907 -637.1401 24.4030 39.8787 130.5535 29.4701 49.4998 -62.9401 -670.3118 -474.4667 -390.8054 45.7939 53.1853 40.5235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0396162 4.953E-9 1.523E-5 11.3330817,-5.8808629,-5.4522188,-4.4588023,7.7075465,1.7970727 C01 [X(B1F3H18O9)] -0.8916768 1.5942412 -0.4745961 0.000026460 0.000000621 0.000045120 -0.000012755 0.000007414 -0.000023848 0.000011399 0.000002044 0.000008595 -0.000021528 -0.000000963 -0.000013550 -0.000034859 0.000003096 -0.000010393 -0.000009635 0.000021540 0.000008665 0.000021289 -0.000023009 0.000009959 0.000015665 -0.000004231 -0.000017985 0.000001200 -0.000006090 0.000002857 -0.000007543 0.000010000 0.000010774 -0.000011479 0.000003630 -0.000020837 0.000001866 0.000017025 0.000011277 0.000013584 0.000008772 -0.000019586 -0.000021532 -0.000022697 0.000009160 0.000011706 -0.000011455 0.000010622 0.000004292 -0.000010139 0.000011762 0.000016604 0.000004615 -0.000022174 -0.000016870 -0.000007048 -0.000005231 0.000003456 0.000014413 -0.000021579 0.000011434 -0.000008046 -0.000018411 -0.000008368 0.000000122 0.000006841 -0.000008184 -0.000007668 0.000020391 0.000008373 0.000004565 -0.000036606 -0.000010198 0.000009569 -0.000006261 -0.000008734 0.000011282 0.000009773 -0.000030528 0.000000644 -0.000013399 0.000034045 0.000001739 0.000010140 0.000011706 -0.000015816 -0.000000270 -0.000011432 0.000017542 0.000027470 0.000003665 -0.000013934 0.000008491 0.000016899 -0.000007539 0.000018233 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2576,-1.5429,.6099;-.9219,-1.9553,1.7796;.9144,-2.2952,.414;-1.1189,-1.7144,-.4948;.1289,-.1167,.7765;-.6695,.5323,.9439;.7008,.2887,.0192;-2.724,2.6785,-1.932;.4491,3.8166,.0356;3.5378,-1.0982,1.9758;1.4425,.9871,-1.0995;1.2497,1.9491,-1.007;-1.8227,1.4434,1.1468;-2.542,.8206,1.3927;2.42,.8555,-1.0397;-2.03,1.7734,.2441;.4642,3.5408,-.8894;-.4487,3.2354,-1.0777;-1.9723,2.3176,-1.4464;-1.642,1.5447,-1.9634;3.5547,-1.4987,1.0972;2.6319,-1.7444,.9192;-3.4758,-.6154,1.9743;-4.0924,-.9219,1.2972;-2.7317,-1.2371,1.9317;-.7469,.161,-2.6258;.1263,.4137,-2.265;-1.0157,-.5712,-2.0495;4.0819,.4512,-.7781;4.4721,.0232,-1.5503;3.9621,-.2669,-.1156; Gaussian 16 GINC-CIBELES2-182 LAMSABHI Optimization 9Agua-BF3 CONF47 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2576,-1.5429,.6099;-.9219,-1.9553,1.7796;.9144,-2.2952,.414;-1.1189,-1.7144,-.4948;.1289,-.1167,.7765;-.6695,.5323,.9439;.7008,.2887,.0192;-2.724,2.6785,-1.932;.4491,3.8166,.0356;3.5378,-1.0982,1.9758;1.4425,.9871,-1.0995;1.2497,1.9491,-1.007;-1.8227,1.4434,1.1468;-2.542,.8206,1.3927;2.42,.8555,-1.0397;-2.03,1.7734,.2441;.4642,3.5408,-.8894;-.4487,3.2354,-1.0777;-1.9723,2.3176,-1.4464;-1.642,1.5447,-1.9634;3.5547,-1.4987,1.0972;2.6319,-1.7444,.9192;-3.4758,-.6154,1.9743;-4.0924,-.9219,1.2972;-2.7317,-1.2371,1.9317;-.7469,.161,-2.6258;.1263,.4137,-2.265;-1.0157,-.5712,-2.0495;4.0819,.4512,-.7781;4.4721,.0232,-1.5503;3.9621,-.2669,-.1156; Optimization 9Agua-BF3 CONF47 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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/9H2O/9Agua-BF3/water/CONF47/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 R30 R31 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 15 16 17 18 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 29 19 18 19 20 26 22 31 24 25 27 28 30 31 1.4069 1.4063 1.4113 1.487 1.0424 1.0319 1.4837 1.5131 0.9649 0.9654 0.9657 0.9855 0.9881 1.7788 0.9827 0.9832 1.809 1.7303 1.7769 0.9809 1.8165 0.9867 1.7761 0.9713 1.776 0.9657 0.9706 0.978 0.9697 0.9653 0.9843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 6 6 14 9 9 12 8 8 8 16 16 18 10 10 22 14 14 24 20 20 27 15 15 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 18 16 18 20 18 20 20 22 31 31 24 25 25 27 28 28 30 31 31 110.6421 109.0872 108.104 109.5451 108.182 111.2726 114.5829 116.0174 107.3252 106.5723 112.2513 108.5371 102.3538 104.1428 106.7447 109.018 104.9704 96.8707 124.6145 124.5125 106.8606 89.3618 105.6299 102.7857 104.7699 109.7362 105.5618 110.861 95.6541 104.8039 96.377 103.1191 102.9129 111.7734 98.9367 105.3197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 13 11 13 17 19 21 5 5 11 13 11 13 17 19 21 6 7 12 14 15 16 18 20 31 6 7 12 14 15 16 18 20 31 13 11 17 23 29 19 19 26 29 13 11 17 23 29 19 19 26 29 9 8 6 1 3 3 2 2 5 9 8 6 1 3 3 2 2 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 180.314 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.0443 169.9129 166.1396 172.4014 169.9072 170.467 172.2775 173.4895 178.3726 177.8464 191.2574 172.0328 182.3251 190.6666 188.3147 190.8787 179.4359 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 6 6 6 14 14 14 6 6 16 16 9 9 9 12 12 12 8 8 16 16 18 18 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 29 29 29 29 19 19 19 19 19 19 23 23 23 23 19 19 19 19 19 19 26 26 26 26 26 26 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 9 18 30 31 30 31 8 18 20 8 18 20 24 25 24 25 8 16 20 8 16 20 27 28 27 28 27 28 15 30 15 30 -59.2464 174.7593 -179.0982 54.9075 60.5208 -65.4734 155.4045 -86.0818 27.183 145.6966 16.4172 -94.4075 146.1771 35.3523 44.8101 -61.7708 -78.3282 175.0909 122.2495 12.8324 -121.1856 129.3973 155.5624 -72.0426 30.0778 49.1613 -178.4437 -76.3233 -101.7534 4.6411 4.9677 111.3622 103.5462 -31.0077 -136.5851 -146.8373 78.6087 -26.9686 148.2018 -108.0851 -75.2878 28.4253 15.2329 118.946 -89.7591 155.4873 21.4914 -93.2622 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00093 0.00107 0.00142 0.00175 0.00264 0.00285 0.00333 0.00360 0.00435 0.00520 0.00581 0.00610 0.00683 0.00758 0.00820 0.00848 0.00947 0.01023 0.01027 0.01092 0.01154 0.01184 0.01257 0.01296 0.01338 0.01394 0.01410 0.01542 0.01833 0.01912 0.02009 0.02049 0.02078 0.02200 0.02235 0.02338 0.02667 0.02861 0.02933 0.03029 0.03545 0.03740 0.04055 0.04377 0.04693 0.05167 0.05851 0.06052 0.06321 0.06569 0.06719 0.07280 0.08007 0.08193 0.08977 0.09595 0.09715 0.10471 0.14566 0.18012 0.19483 0.20574 0.26398 0.28387 0.31777 0.33774 0.36576 0.39131 0.42739 0.43725 0.44340 0.44861 0.45658 0.46128 0.46150 0.47475 0.49525 0.49874 0.50397 0.52511 0.52571 0.52637 0.52639 0.52728 0.53631 0.62496 1.13850 Angle between quadratic step and forces= 67.07 degrees. 1 2 0.00094541 0.00000098 0.00000062 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 2.65861 2.65752 2.66698 2.81009 1.96993 1.94993 2.80378 2.85934 1.82346 1.82432 1.82488 1.86237 1.86721 3.36149 1.85712 1.85793 3.41847 3.26974 3.35790 1.85359 3.43269 1.86467 3.35643 1.83558 3.35609 1.82482 1.83412 1.84818 1.83256 1.82407 1.86001 1.93107 1.90393 1.88677 1.91192 1.88813 1.94207 1.99985 2.02489 1.87318 1.86004 1.95915 1.89433 1.78641 1.81763 1.86305 1.90272 1.83208 1.69071 2.17493 2.17315 1.86507 1.55966 1.84359 1.79395 1.82858 1.91526 1.84240 1.93489 1.66948 1.82917 1.68210 1.79977 1.79617 1.95081 1.72677 1.83818 3.14707 3.05510 2.96554 2.89968 3.00897 2.96544 2.97521 3.00681 3.02796 3.11319 3.10401 3.33807 3.00254 3.18217 3.32776 3.28671 3.33146 3.13175 -1.03405 3.05013 -3.12585 0.95832 1.05629 -1.14273 2.71232 -1.50241 0.47443 2.54289 0.28653 -1.64772 2.55127 0.61701 0.78208 -1.07810 -1.36708 3.05591 2.13366 0.22397 -2.11509 2.25841 2.71508 -1.25738 0.52496 0.85803 -3.11443 -1.33209 -1.77593 0.08100 0.08670 1.94364 1.80722 -0.54119 -2.38386 -2.56280 1.37198 -0.47069 2.58661 -1.88644 -1.31402 0.49612 0.26586 2.07600 -1.56659 2.71377 0.37510 -1.62773 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00015 -0.00011 0.00031 -0.00017 -0.00111 0.00083 -0.00001 0.00002 0.00000 0.00005 0.00004 -0.00008 0.00019 -0.00013 -0.00244 -0.00014 0.00178 0.00010 -0.00105 0.00004 -0.00039 0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00002 0.00003 0.00002 0.00002 -0.00010 0.00012 -0.00001 0.00002 -0.00004 0.00044 -0.00005 0.00017 -0.00025 -0.00105 -0.00008 -0.00014 0.00015 -0.00003 -0.00116 -0.00005 -0.00035 0.00175 -0.00149 -0.00006 -0.00040 -0.00020 0.00031 -0.00002 -0.00129 0.00051 0.00055 0.00063 0.00015 -0.00016 0.00097 -0.00004 -0.00075 0.00060 -0.00011 0.00015 -0.00044 0.00017 0.00044 0.00031 -0.00042 0.00046 0.00006 -0.00027 0.00010 -0.00022 0.00011 0.00083 -0.00002 0.00031 -0.00006 -0.00017 -0.00015 0.00113 0.00053 0.00103 0.00042 0.00106 0.00045 0.00071 -0.00015 0.00011 -0.00075 -0.00036 -0.00033 0.00009 0.00012 -0.00083 -0.00048 0.00066 0.00101 0.00011 0.00009 -0.00090 -0.00093 0.00126 -0.00018 0.00004 0.00145 0.00002 0.00024 0.00032 0.00089 0.00051 0.00108 0.00268 0.00165 0.00190 0.00141 0.00038 0.00062 -0.00253 -0.00250 -0.00046 -0.00044 -0.00082 -0.00079 0.00014 0.00077 -0.00020 0.00042 -0.00007 0.00005 0.00015 -0.00011 0.00031 -0.00017 -0.00111 0.00083 -0.00001 0.00002 0.00000 0.00005 0.00004 -0.00008 0.00019 -0.00013 -0.00244 -0.00014 0.00178 0.00010 -0.00105 0.00004 -0.00039 0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00002 0.00003 0.00002 0.00002 -0.00010 0.00012 -0.00001 0.00002 -0.00004 0.00044 -0.00005 0.00017 -0.00025 -0.00105 -0.00008 -0.00014 0.00015 -0.00003 -0.00116 -0.00006 -0.00035 0.00175 -0.00149 -0.00006 -0.00040 -0.00020 0.00031 -0.00002 -0.00129 0.00051 0.00055 0.00063 0.00015 -0.00016 0.00097 -0.00004 -0.00075 0.00060 -0.00011 0.00015 -0.00044 0.00017 0.00044 0.00031 -0.00042 0.00046 0.00006 -0.00027 0.00010 -0.00022 0.00011 0.00083 -0.00002 0.00031 -0.00006 -0.00017 -0.00015 0.00113 0.00053 0.00103 0.00042 0.00106 0.00045 0.00071 -0.00015 0.00011 -0.00075 -0.00036 -0.00033 0.00009 0.00012 -0.00083 -0.00048 0.00066 0.00101 0.00011 0.00009 -0.00090 -0.00093 0.00126 -0.00018 0.00004 0.00146 0.00002 0.00024 0.00032 0.00089 0.00051 0.00108 0.00268 0.00165 0.00190 0.00141 0.00038 0.00063 -0.00253 -0.00250 -0.00046 -0.00044 -0.00082 -0.00079 0.00014 0.00077 -0.00020 0.00042 2.65854 2.65757 2.66713 2.80998 1.97024 1.94976 2.80267 2.86016 1.82345 1.82434 1.82488 1.86242 1.86725 3.36141 1.85731 1.85780 3.41603 3.26961 3.35968 1.85369 3.43164 1.86471 3.35604 1.83559 3.35611 1.82481 1.83411 1.84825 1.83258 1.82410 1.86003 1.93109 1.90383 1.88689 1.91191 1.88815 1.94204 2.00029 2.02483 1.87335 1.85979 1.95810 1.89425 1.78627 1.81778 1.86302 1.90156 1.83202 1.69036 2.17669 2.17166 1.86500 1.55926 1.84339 1.79426 1.82856 1.91397 1.84291 1.93544 1.67011 1.82933 1.68194 1.80074 1.79613 1.95006 1.72737 1.83807 3.14722 3.05466 2.96571 2.90013 3.00929 2.96502 2.97567 3.00687 3.02769 3.11329 3.10379 3.33818 3.00337 3.18215 3.32807 3.28665 3.33130 3.13160 -1.03291 3.05065 -3.12483 0.95874 1.05735 -1.14227 2.71303 -1.50257 0.47454 2.54213 0.28617 -1.64806 2.55136 0.61713 0.78125 -1.07858 -1.36643 3.05692 2.13377 0.22406 -2.11599 2.25748 2.71633 -1.25756 0.52500 0.85948 -3.11442 -1.33186 -1.77561 0.08190 0.08721 1.94472 1.80990 -0.53954 -2.38196 -2.56139 1.37236 -0.47007 2.58408 -1.88894 -1.31448 0.49568 0.26505 2.07521 -1.56645 2.71453 0.37489 -1.62731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000009 0.003389 0.000945 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.736871e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1069.7030039005 31 31 31 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) -0.0330550385 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.406877 0.000000 1.406300 2.313425 0.000000 1.411305 2.295572 2.301614 0.000000 1.487036 2.343240 2.343934 2.392880 0.000000 2.141893 2.636283 3.283874 2.705436 1.042439 0.000000 2.149913 3.281311 2.622515 2.754587 1.031857 1.670945 0.000000 5.510440 6.204444 6.593815 4.892750 4.825752 4.134965 4.609524 0.000000 5.436330 6.183468 6.141109 5.773364 4.015224 3.586483 3.536943 3.903255 0.000000 4.058064 4.545464 3.279348 5.307364 3.744579 4.628634 3.714812 8.291176 6.120395 0.000000 3.494763 4.747271 3.652770 3.771519 2.542235 2.973683 1.513096 4.573127 3.206483 4.265657 0.000000 4.132835 5.265380 4.488358 4.392427 2.950260 3.081596 2.027650 4.144552 2.283720 4.839251 0.985523 0.000000 3.414128 3.572550 4.691032 3.627956 2.525900 1.483696 2.995537 3.437558 3.468139 5.990169 3.989492 3.786028 0.000000 3.379012 3.237305 4.755260 3.466126 2.896967 1.947062 3.561665 3.812933 4.445752 6.402032 4.702702 4.626961 0.982744 0.000000 3.955092 5.197700 3.782401 4.407339 3.080942 3.685600 2.097152 5.529890 3.716011 3.762882 0.988087 1.602105 4.809048 5.526223 0.000000 3.777954 4.181884 5.025017 3.679730 2.918305 1.969982 3.116414 2.456938 3.219331 6.499547 3.805479 3.514533 0.983173 1.577706 4.721496 0.000000 5.349143 6.265096 5.996667 5.502632 4.032956 3.701005 3.384973 3.463416 0.965390 6.259100 2.742754 1.778822 3.711524 4.652440 3.325426 3.260330 0.000000 5.071180 5.943964 5.888121 5.028828 3.874000 3.382647 3.347796 2.493390 1.543800 6.632903 2.938014 2.131616 3.169801 4.039335 3.727528 2.526902 0.980877 0.000000 4.698126 5.455974 5.750767 4.229724 3.909214 3.255478 3.661974 0.964934 3.210388 7.330734 3.681223 3.272563 2.740684 3.259766 4.647044 1.776925 2.782637 1.816500 0.000000 4.251137 5.174766 5.189565 3.612769 3.661026 3.228466 3.316180 1.567507 3.678312 7.023657 3.251351 3.072402 3.117086 3.549311 4.222277 2.252979 3.094150 2.250927 0.986741 0.000000 3.843529 4.551214 2.841224 4.942017 3.707887 4.689540 3.535685 8.126868 6.246855 0.965683 3.932621 4.650550 6.129841 6.529656 3.375740 6.528554 6.236463 6.570234 7.181983 6.755328 0.000000 2.912995 3.662526 1.873163 4.008653 2.989104 4.010381 2.944903 7.508459 6.039017 1.534381 3.598717 4.388923 5.482517 5.794253 3.262112 5.879073 5.991921 6.186740 6.579861 6.115056 0.971345 0.000000 3.616462 2.890654 4.952742 3.585958 3.831177 3.202279 4.699353 5.164718 6.229490 7.030200 6.017160 6.147745 2.767013 1.808977 6.782910 3.284860 6.403057 5.771230 4.750201 4.851230 7.139858 6.300199 0.000000 3.945086 3.369387 5.266236 3.561010 4.328872 3.735748 5.106207 5.026257 6.683584 7.662294 6.326406 6.487614 3.281583 2.334309 7.143578 3.553459 6.742391 6.016638 4.745170 4.766571 7.671395 6.784969 0.965654 0.000000 2.821633 1.953042 4.088561 2.952394 3.282190 2.891170 4.215098 5.500873 6.265116 6.271118 5.617689 5.885400 2.937196 2.135503 6.304503 3.521758 6.403133 5.854148 4.962219 4.908887 6.346884 5.481843 0.970574 1.534097 0.000000 3.689499 4.890380 4.246471 2.862892 3.524095 3.589744 3.017972 3.275346 4.677302 6.412346 2.793843 3.131171 4.127272 4.450322 3.609325 3.533030 3.988128 3.455073 2.746527 1.776147 5.926083 5.254893 5.404616 5.268220 5.163691 0.000000 3.498744 4.803060 3.890522 3.035275 3.087396 3.308266 2.358724 3.655719 4.120332 5.648757 1.849237 2.280828 4.062011 4.545835 2.637729 3.576899 3.432998 3.114867 2.949421 2.120633 5.168696 4.590749 5.657404 5.680724 5.339034 0.978014 0.000000 2.931184 4.072637 3.572987 1.932501 3.082728 3.209109 2.822377 3.673229 5.074148 6.100441 3.061699 3.545582 3.863534 4.014439 3.854805 3.433196 4.521644 3.969452 3.102282 2.208393 5.625910 4.847210 4.716460 4.559523 4.386082 0.969749 1.523422 0.000000 4.973305 6.113071 4.358500 5.640740 4.285403 5.054413 3.477599 7.253415 5.018479 3.206283 2.712334 3.212123 6.289213 6.980329 1.730273 6.336216 4.758739 5.326111 6.370477 5.946700 2.756128 3.131047 8.113689 8.544619 7.524425 5.178368 4.225998 5.352359 0.000000 5.430353 6.640512 4.678717 5.949134 4.929100 5.737216 4.093442 7.679815 5.752335 3.816194 3.211011 3.793216 6.994004 7.648190 2.272579 6.968471 5.373392 5.895372 6.841412 6.314068 3.188491 3.550864 8.717766 9.074754 8.099743 5.330453 4.421449 5.542462 0.965258 0.000000 4.467705 5.504111 3.699091 5.296778 3.938446 4.817945 3.311009 7.528479 5.388725 2.290174 2.981407 3.614199 6.163033 6.764709 2.119378 6.340081 5.228010 5.713683 6.608125 6.172670 1.775967 2.241243 7.733807 8.203638 7.066743 5.353415 4.449355 5.349014 0.984276 1.550017 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1469,-1.6773,.3312;.8781,-2.6753,-.3386;-1.1266,-2.153,.6911;.8512,-1.2893,1.4911;-.0317,-.5318,-.6;.8573,-.1095,-.9436;-.627,.2394,-.2599;2.8395,3.1146,.722;.0774,3.217,-2.034;-3.3844,-1.8166,-1.6632;-1.3919,1.458,.2083;-1.0677,2.2173,-.3297;2.1336,.4986,-1.3935;2.7895,-.1973,-1.1668;-2.3655,1.3658,.0669;2.2803,1.2412,-.7661;-.0756,3.4679,-1.1145;.7638,3.2593,-.6519;2.1061,2.5926,.3745;1.6237,2.2236,1.1522;-3.5501,-1.6959,-.7196;-2.6922,-1.8597,-.2946;3.5891,-1.7716,-.7739;4.0822,-1.7097,.0541;2.771,-2.2389,-.541;.49,1.4409,2.2732;-.298,1.5124,1.6983;.7244,.5025,2.2038;-4.0263,.9718,-.2165;-4.5516,1.0328,.591;-3.9273,.008,-.3901; 0.4719182 0.4050148 0.2737823 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= 394 RedAO= T EigKep= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03961616101 -1013.03961616 1 1.009731344316e+03 -4.539481053217e+03 1.447027460169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 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= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.42D+01 1.10D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.32D+00 1.67D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.60D-02 1.66D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.02D-04 1.14D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.04D-07 4.43D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.58D-10 1.16D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.29D-13 4.53D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.62D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.573 -0.019 116.531 -0.776 -0.007 109.786 112.868 0.126 108.124 -0.117 0.493 104.847 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10344.500S Fri Sep 30 00:44:04 2022 -24.65933 -24.65719 -24.65506 -19.16349 -19.13430 -19.13309 -19.13291 -19.12871 -19.12856 -19.12668 -19.12560 -19.12327 -6.87585 -1.21446 -1.17219 -1.16818 -1.06439 -1.02918 -1.02740 -1.02414 -1.01909 -1.01318 -1.01036 -1.00561 -0.99997 -0.59953 -0.58019 -0.55683 -0.54916 -0.54729 -0.54164 -0.53771 -0.53430 -0.53226 -0.52880 -0.52137 -0.51235 -0.50362 -0.45275 -0.43753 -0.43349 -0.42763 -0.42382 -0.41548 -0.41116 -0.40717 -0.40357 -0.39795 -0.39352 -0.38473 -0.38305 -0.37885 -0.36630 -0.33886 -0.33341 -0.33164 -0.33079 -0.32827 -0.32666 -0.32428 -0.32255 -0.00523 0.01452 0.02207 0.03238 0.05234 0.05968 0.07234 0.07975 0.08905 0.09945 0.11104 0.11885 0.12468 0.13218 0.13377 0.14065 0.14155 0.14747 0.15403 0.16026 0.16192 0.16928 0.17124 0.17691 0.18356 0.18724 0.18970 0.19608 0.19955 0.20881 0.21258 0.21606 0.21910 0.22142 0.22986 0.23518 0.23614 0.24784 0.25296 0.25428 0.25946 0.26363 0.26653 0.27304 0.27786 0.27943 0.28035 0.28688 0.28986 0.29486 0.29752 0.30568 0.30737 0.31457 0.32660 0.32958 0.33935 0.34546 0.35382 0.36776 0.37481 0.38977 0.40604 0.41647 0.42097 0.42771 0.44128 0.45796 0.46736 0.48558 0.49723 0.50436 0.50500 0.51711 0.52637 0.53218 0.54012 0.54253 0.55245 0.56271 0.57524 0.58247 0.59301 0.59846 0.60814 0.60956 0.62328 0.63495 0.64081 0.65476 0.66038 0.68153 0.69016 0.71337 0.74187 0.79477 0.91985 0.93276 0.94452 0.95406 0.95782 0.96614 0.97339 0.97867 0.98465 0.99225 1.00439 1.02677 1.03377 1.04270 1.05196 1.05739 1.07186 1.07209 1.08183 1.08733 1.09007 1.10119 1.10646 1.10887 1.12935 1.13860 1.14919 1.17633 1.19581 1.23430 1.24937 1.25412 1.26746 1.27593 1.28410 1.28947 1.29779 1.31291 1.32290 1.33039 1.33504 1.34687 1.34904 1.35432 1.36226 1.36813 1.38813 1.39176 1.39682 1.40800 1.40822 1.42093 1.42208 1.42521 1.44187 1.45803 1.46279 1.47027 1.48426 1.49088 1.50890 1.51761 1.53667 1.56290 1.57578 1.58447 1.60477 1.60794 1.61070 1.62823 1.65301 1.66403 1.67984 1.68539 1.69615 1.71489 1.72603 1.73903 1.75491 1.76833 1.77492 1.79381 1.82286 1.86416 1.92716 1.97834 2.00467 2.01484 2.02425 2.03147 2.04114 2.04794 2.06650 2.08942 2.17850 2.19574 2.20602 2.24001 2.25187 2.28176 2.29364 2.32705 2.33646 2.36493 2.37794 2.38536 2.41723 2.43171 2.44363 2.48427 2.55642 2.58918 2.59648 2.60546 2.62446 2.67854 2.68968 2.70269 2.71833 2.73557 2.74538 2.75779 2.77784 2.81456 2.83257 2.87910 2.89013 2.96667 3.07699 3.08334 3.08849 3.09135 3.09428 3.11293 3.11865 3.12957 3.13600 3.14069 3.15941 3.17264 3.17486 3.18033 3.19713 3.22087 3.22656 3.28230 3.29845 3.30313 3.31257 3.31746 3.32642 3.33980 3.34519 3.36961 3.46935 3.62631 3.66881 3.69258 3.69687 3.70521 3.71640 3.73860 3.73947 3.76809 3.79119 3.80919 3.82024 3.82595 3.83125 3.83351 3.88207 3.88780 3.89256 3.90076 3.90544 3.92693 3.92932 3.94051 3.94574 3.95690 3.96712 3.99932 4.08202 4.23016 4.25003 4.39052 4.63536 4.65069 4.99530 4.99885 5.00380 5.00494 5.01988 5.03395 5.05654 5.06889 5.12985 5.35793 5.37752 5.38265 5.40010 5.41367 5.42831 5.46349 5.48343 5.58822 5.61767 5.63373 5.64093 5.65712 5.66754 5.67784 5.70928 5.73287 5.79146 6.31716 6.33259 6.37758 6.41042 6.42694 6.45141 6.49596 6.61205 6.66178 14.55237 49.87870 49.88021 49.89147 49.90257 49.90683 49.91935 49.93620 49.95722 49.99368 66.83300 66.83370 66.84352 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 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.001740 -0.421846 -0.415664 -0.422555 -0.934030 0.590674 0.588476 0.361930 0.300928 0.306584 -0.929860 0.435477 -0.865402 0.445235 0.502146 0.434285 -0.679232 0.382480 -0.744950 0.373680 -0.652063 0.338983 -0.634361 0.310632 0.313887 -0.615304 0.340205 0.292155 -0.746205 0.320090 0.421884 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.001740 -0.421846 -0.415664 -0.422555 0.245120 0.007764 0.014118 0.004175 -0.009340 -0.006496 -0.009842 0.017056 -0.004231 -0.00000 1.03150087e+00 1.55746471e+00 -2.68780581e-01 1.20572568e+02 -1.90539498e-02 1.16531090e+02 -7.75545813e-01 -6.91047846e-03 1.09785722e+02 -6.1333 -0.0009 -0.0008 0.0009 12.7076 16.4891 27.8539 37.9458 40.6622 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6852 37.3517 40.5720 47.5592 52.1204 55.3384 63.9338 77.6304 82.4023 93.9049 94.1212 122.3638 145.1065 148.5050 158.0360 172.9386 192.1140 203.9547 212.0308 223.3238 236.5680 239.4672 239.9097 252.4341 260.0975 261.2661 291.5431 298.2345 301.7750 319.1105 348.5252 356.2797 374.8698 391.9105 429.0141 445.9477 462.8541 466.7766 477.4308 488.1424 493.4210 510.8309 512.1312 612.8220 631.7164 683.6067 723.5161 739.8761 750.9847 782.0633 795.6453 818.9936 847.1234 878.5995 957.3802 990.3445 1003.3063 1060.7246 1166.5679 1335.3292 1596.9859 1599.9206 1601.1141 1605.7006 1616.1436 1624.3756 1633.8595 1647.6266 1761.1438 2281.5054 2557.3544 3309.3705 3343.6054 3380.3167 3418.8935 3430.7283 3455.0642 3500.6281 3556.9404 3698.8750 3710.0793 3743.8519 3827.4379 3828.2356 3831.8573 3832.7897 3834.9487 6.1059 6.4410 6.4591 6.1332 6.0478 7.2402 5.4458 7.1389 7.2469 7.5300 7.8610 4.6857 7.6404 7.0579 6.6332 3.4774 3.2796 5.6186 4.8746 5.6196 3.1431 1.1531 1.1730 5.0208 4.9829 2.1258 1.9460 1.6372 1.2521 1.1792 1.6909 1.9666 6.9675 1.1209 1.0652 1.1096 1.0997 1.2763 1.0729 1.0563 8.7901 8.0420 3.3525 1.0382 1.0644 1.0569 1.0389 8.3199 1.0768 1.0877 1.0433 1.0814 1.0306 1.0466 9.2980 7.2196 5.4394 1.1234 1.1034 1.1074 1.0777 1.0780 1.0787 1.0711 1.0720 1.0689 1.0649 1.0726 1.0589 1.1387 1.0647 1.0625 1.0673 1.0726 1.0663 1.0496 1.0856 1.0646 1.0613 1.0547 1.0537 1.0668 1.0671 1.0673 1.0731 1.0746 1.0674 0.0028 0.0053 0.0063 0.0082 0.0097 0.0131 0.0131 0.0253 0.0290 0.0391 0.0410 0.0413 0.0948 0.0917 0.0976 0.0613 0.0713 0.1377 0.1291 0.1651 0.1036 0.0390 0.0398 0.1885 0.1986 0.0855 0.0975 0.0858 0.0672 0.0707 0.1210 0.1471 0.5769 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0396162 1.063E-9 1.523E-5 0.2340076 0.2606305 -1012.7789856 -1012.7780415 -1012.8623885 11.333082,-5.8808636,-5.4522184,-4.4588037,7.707546,1.7970725 C01 [X(B1F3H18O9)] -0.8916768 1.5942409 -0.4745965 2.3401557 0.0258503 0.055862 -0.0280785 2.4243082 -0.0511616 -0.0566897 0.0060763 2.287671 -0.8908978 -0.0715506 0.3094008 -0.0686615 -0.6913728 0.1835734 0.3222115 0.1943172 -1.0630991 -1.2693775 0.3067595 0.0180385 0.2993783 -0.8350276 -0.0391818 0.0503408 -0.0647166 -0.5899569 -0.8509991 -0.0834142 -0.3454239 -0.0618112 -0.69024 -0.0033246 -0.3196145 -0.0229026 -1.1233871 -1.3827068 0.0170439 0.3408766 0.0687624 -1.6526899 0.0863542 0.3668694 0.0980139 -1.0133856 1.2382285 -0.71468 -0.1642638 -0.7091611 0.8957313 0.1738353 -0.1631529 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2576,-1.5429,.6099;-.9219,-1.9553,1.7796;.9144,-2.2952,.414;-1.1189,-1.7144,-.4948;.1289,-.1167,.7765;-.6695,.5323,.9439;.7008,.2887,.0192;-2.724,2.6785,-1.932;.4491,3.8166,.0356;3.5378,-1.0982,1.9758;1.4425,.9871,-1.0995;1.2497,1.9491,-1.007;-1.8227,1.4434,1.1468;-2.542,.8206,1.3927;2.42,.8555,-1.0397;-2.03,1.7734,.2441;.4642,3.5408,-.8894;-.4487,3.2354,-1.0777;-1.9723,2.3176,-1.4464;-1.642,1.5447,-1.9634;3.5547,-1.4987,1.0972;2.6319,-1.7444,.9192;-3.4758,-.6154,1.9743;-4.0924,-.9219,1.2972;-2.7317,-1.2371,1.9317;-.7469,.161,-2.6258;.1263,.4137,-2.265;-1.0157,-.5712,-2.0495;4.0819,.4512,-.7781;4.4721,.0232,-1.5503;3.9621,-.2669,-.1156; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2576,-1.5429,.6099;-.9219,-1.9553,1.7796;.9144,-2.2952,.414;-1.1189,-1.7144,-.4948;.1289,-.1167,.7765;-.6695,.5323,.9439;.7008,.2887,.0192;-2.724,2.6785,-1.932;.4491,3.8166,.0356;3.5378,-1.0982,1.9758;1.4425,.9871,-1.0995;1.2497,1.9491,-1.007;-1.8227,1.4434,1.1468;-2.542,.8206,1.3927;2.42,.8555,-1.0397;-2.03,1.7734,.2441;.4642,3.5408,-.8894;-.4487,3.2354,-1.0777;-1.9723,2.3176,-1.4464;-1.642,1.5447,-1.9634;3.5547,-1.4987,1.0972;2.6319,-1.7444,.9192;-3.4758,-.6154,1.9743;-4.0924,-.9219,1.2972;-2.7317,-1.2371,1.9317;-.7469,.161,-2.6258;.1263,.4137,-2.265;-1.0157,-.5712,-2.0495;4.0819,.4512,-.7781;4.4721,.0232,-1.5503;3.9621,-.2669,-.1156; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF47 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 407 A 394 A 394 612 407 61 61 1069.7030039005 31 31 31 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) -0.0330550385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406877 0.000000 1.406300 2.313425 0.000000 1.411305 2.295572 2.301614 0.000000 1.487036 2.343240 2.343934 2.392880 0.000000 2.141893 2.636283 3.283874 2.705436 1.042439 0.000000 2.149913 3.281311 2.622515 2.754587 1.031857 1.670945 0.000000 5.510440 6.204444 6.593815 4.892750 4.825752 4.134965 4.609524 0.000000 5.436330 6.183468 6.141109 5.773364 4.015224 3.586483 3.536943 3.903255 0.000000 4.058064 4.545464 3.279348 5.307364 3.744579 4.628634 3.714812 8.291176 6.120395 0.000000 3.494763 4.747271 3.652770 3.771519 2.542235 2.973683 1.513096 4.573127 3.206483 4.265657 0.000000 4.132835 5.265380 4.488358 4.392427 2.950260 3.081596 2.027650 4.144552 2.283720 4.839251 0.985523 0.000000 3.414128 3.572550 4.691032 3.627956 2.525900 1.483696 2.995537 3.437558 3.468139 5.990169 3.989492 3.786028 0.000000 3.379012 3.237305 4.755260 3.466126 2.896967 1.947062 3.561665 3.812933 4.445752 6.402032 4.702702 4.626961 0.982744 0.000000 3.955092 5.197700 3.782401 4.407339 3.080942 3.685600 2.097152 5.529890 3.716011 3.762882 0.988087 1.602105 4.809048 5.526223 0.000000 3.777954 4.181884 5.025017 3.679730 2.918305 1.969982 3.116414 2.456938 3.219331 6.499547 3.805479 3.514533 0.983173 1.577706 4.721496 0.000000 5.349143 6.265096 5.996667 5.502632 4.032956 3.701005 3.384973 3.463416 0.965390 6.259100 2.742754 1.778822 3.711524 4.652440 3.325426 3.260330 0.000000 5.071180 5.943964 5.888121 5.028828 3.874000 3.382647 3.347796 2.493390 1.543800 6.632903 2.938014 2.131616 3.169801 4.039335 3.727528 2.526902 0.980877 0.000000 4.698126 5.455974 5.750767 4.229724 3.909214 3.255478 3.661974 0.964934 3.210388 7.330734 3.681223 3.272563 2.740684 3.259766 4.647044 1.776925 2.782637 1.816500 0.000000 4.251137 5.174766 5.189565 3.612769 3.661026 3.228466 3.316180 1.567507 3.678312 7.023657 3.251351 3.072402 3.117086 3.549311 4.222277 2.252979 3.094150 2.250927 0.986741 0.000000 3.843529 4.551214 2.841224 4.942017 3.707887 4.689540 3.535685 8.126868 6.246855 0.965683 3.932621 4.650550 6.129841 6.529656 3.375740 6.528554 6.236463 6.570234 7.181983 6.755328 0.000000 2.912995 3.662526 1.873163 4.008653 2.989104 4.010381 2.944903 7.508459 6.039017 1.534381 3.598717 4.388923 5.482517 5.794253 3.262112 5.879073 5.991921 6.186740 6.579861 6.115056 0.971345 0.000000 3.616462 2.890654 4.952742 3.585958 3.831177 3.202279 4.699353 5.164718 6.229490 7.030200 6.017160 6.147745 2.767013 1.808977 6.782910 3.284860 6.403057 5.771230 4.750201 4.851230 7.139858 6.300199 0.000000 3.945086 3.369387 5.266236 3.561010 4.328872 3.735748 5.106207 5.026257 6.683584 7.662294 6.326406 6.487614 3.281583 2.334309 7.143578 3.553459 6.742391 6.016638 4.745170 4.766571 7.671395 6.784969 0.965654 0.000000 2.821633 1.953042 4.088561 2.952394 3.282190 2.891170 4.215098 5.500873 6.265116 6.271118 5.617689 5.885400 2.937196 2.135503 6.304503 3.521758 6.403133 5.854148 4.962219 4.908887 6.346884 5.481843 0.970574 1.534097 0.000000 3.689499 4.890380 4.246471 2.862892 3.524095 3.589744 3.017972 3.275346 4.677302 6.412346 2.793843 3.131171 4.127272 4.450322 3.609325 3.533030 3.988128 3.455073 2.746527 1.776147 5.926083 5.254893 5.404616 5.268220 5.163691 0.000000 3.498744 4.803060 3.890522 3.035275 3.087396 3.308266 2.358724 3.655719 4.120332 5.648757 1.849237 2.280828 4.062011 4.545835 2.637729 3.576899 3.432998 3.114867 2.949421 2.120633 5.168696 4.590749 5.657404 5.680724 5.339034 0.978014 0.000000 2.931184 4.072637 3.572987 1.932501 3.082728 3.209109 2.822377 3.673229 5.074148 6.100441 3.061699 3.545582 3.863534 4.014439 3.854805 3.433196 4.521644 3.969452 3.102282 2.208393 5.625910 4.847210 4.716460 4.559523 4.386082 0.969749 1.523422 0.000000 4.973305 6.113071 4.358500 5.640740 4.285403 5.054413 3.477599 7.253415 5.018479 3.206283 2.712334 3.212123 6.289213 6.980329 1.730273 6.336216 4.758739 5.326111 6.370477 5.946700 2.756128 3.131047 8.113689 8.544619 7.524425 5.178368 4.225998 5.352359 0.000000 5.430353 6.640512 4.678717 5.949134 4.929100 5.737216 4.093442 7.679815 5.752335 3.816194 3.211011 3.793216 6.994004 7.648190 2.272579 6.968471 5.373392 5.895372 6.841412 6.314068 3.188491 3.550864 8.717766 9.074754 8.099743 5.330453 4.421449 5.542462 0.965258 0.000000 4.467705 5.504111 3.699091 5.296778 3.938446 4.817945 3.311009 7.528479 5.388725 2.290174 2.981407 3.614199 6.163033 6.764709 2.119378 6.340081 5.228010 5.713683 6.608125 6.172670 1.775967 2.241243 7.733807 8.203638 7.066743 5.353415 4.449355 5.349014 0.984276 1.550017 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1469,-1.6773,.3312;.8781,-2.6753,-.3386;-1.1266,-2.153,.6911;.8512,-1.2893,1.4911;-.0317,-.5318,-.6;.8573,-.1095,-.9436;-.627,.2394,-.2599;2.8395,3.1146,.722;.0774,3.217,-2.034;-3.3844,-1.8166,-1.6632;-1.3919,1.458,.2083;-1.0677,2.2173,-.3297;2.1336,.4986,-1.3935;2.7895,-.1973,-1.1668;-2.3655,1.3658,.0669;2.2803,1.2412,-.7661;-.0756,3.4679,-1.1145;.7638,3.2593,-.6519;2.1061,2.5926,.3745;1.6237,2.2236,1.1522;-3.5501,-1.6959,-.7196;-2.6922,-1.8597,-.2946;3.5891,-1.7716,-.7739;4.0822,-1.7097,.0541;2.771,-2.2389,-.541;.49,1.4409,2.2732;-.298,1.5124,1.6983;.7244,.5025,2.2038;-4.0263,.9718,-.2165;-4.5516,1.0328,.591;-3.9273,.008,-.3901; 0.4719182 0.4050148 0.2737823 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= 394 RedAO= T EigKep= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03961616100 -1013.03961616 1 1.009731345455e+03 -4.539481052514e+03 1.447027458327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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. PT135.700S Fri Sep 30 00:44:22 2022 -24.65933 -24.65719 -24.65506 -19.16349 -19.13430 -19.13309 -19.13291 -19.12871 -19.12856 -19.12668 -19.12560 -19.12327 -6.87585 -1.21446 -1.17219 -1.16818 -1.06439 -1.02918 -1.02740 -1.02414 -1.01909 -1.01318 -1.01036 -1.00561 -0.99997 -0.59953 -0.58019 -0.55683 -0.54916 -0.54729 -0.54164 -0.53771 -0.53430 -0.53226 -0.52880 -0.52137 -0.51235 -0.50362 -0.45275 -0.43753 -0.43349 -0.42763 -0.42382 -0.41548 -0.41116 -0.40717 -0.40357 -0.39795 -0.39352 -0.38473 -0.38305 -0.37885 -0.36630 -0.33886 -0.33341 -0.33164 -0.33079 -0.32827 -0.32666 -0.32428 -0.32255 -0.00523 0.01452 0.02207 0.03238 0.05234 0.05968 0.07234 0.07975 0.08905 0.09945 0.11104 0.11885 0.12468 0.13218 0.13377 0.14065 0.14155 0.14747 0.15403 0.16026 0.16192 0.16928 0.17124 0.17691 0.18356 0.18724 0.18970 0.19608 0.19955 0.20881 0.21258 0.21606 0.21910 0.22142 0.22986 0.23518 0.23614 0.24784 0.25296 0.25428 0.25946 0.26363 0.26653 0.27304 0.27786 0.27943 0.28035 0.28688 0.28986 0.29486 0.29752 0.30568 0.30737 0.31457 0.32660 0.32958 0.33935 0.34546 0.35382 0.36776 0.37481 0.38977 0.40604 0.41647 0.42097 0.42771 0.44128 0.45796 0.46736 0.48558 0.49723 0.50436 0.50500 0.51711 0.52637 0.53218 0.54012 0.54253 0.55245 0.56271 0.57524 0.58247 0.59301 0.59846 0.60814 0.60956 0.62328 0.63495 0.64081 0.65476 0.66038 0.68153 0.69016 0.71337 0.74187 0.79477 0.91985 0.93276 0.94452 0.95406 0.95782 0.96614 0.97339 0.97867 0.98465 0.99225 1.00439 1.02677 1.03377 1.04270 1.05196 1.05739 1.07186 1.07209 1.08183 1.08733 1.09007 1.10119 1.10646 1.10887 1.12935 1.13860 1.14919 1.17633 1.19581 1.23430 1.24937 1.25412 1.26746 1.27593 1.28410 1.28947 1.29779 1.31291 1.32290 1.33039 1.33504 1.34687 1.34904 1.35432 1.36226 1.36813 1.38813 1.39176 1.39682 1.40800 1.40822 1.42093 1.42208 1.42521 1.44187 1.45803 1.46279 1.47027 1.48426 1.49088 1.50890 1.51761 1.53667 1.56290 1.57578 1.58447 1.60477 1.60794 1.61070 1.62823 1.65301 1.66403 1.67984 1.68539 1.69615 1.71489 1.72603 1.73903 1.75491 1.76833 1.77492 1.79381 1.82286 1.86416 1.92716 1.97834 2.00467 2.01484 2.02425 2.03147 2.04114 2.04794 2.06650 2.08942 2.17850 2.19574 2.20602 2.24001 2.25187 2.28176 2.29364 2.32705 2.33646 2.36493 2.37794 2.38536 2.41723 2.43171 2.44363 2.48427 2.55642 2.58918 2.59648 2.60546 2.62446 2.67854 2.68968 2.70269 2.71833 2.73557 2.74538 2.75779 2.77784 2.81456 2.83257 2.87910 2.89013 2.96667 3.07699 3.08334 3.08849 3.09135 3.09428 3.11293 3.11865 3.12957 3.13600 3.14069 3.15941 3.17264 3.17486 3.18033 3.19713 3.22087 3.22656 3.28230 3.29845 3.30313 3.31257 3.31746 3.32642 3.33980 3.34519 3.36961 3.46935 3.62631 3.66881 3.69258 3.69687 3.70521 3.71640 3.73860 3.73947 3.76809 3.79119 3.80919 3.82024 3.82595 3.83125 3.83351 3.88207 3.88780 3.89256 3.90076 3.90544 3.92693 3.92932 3.94051 3.94574 3.95690 3.96712 3.99932 4.08202 4.23016 4.25003 4.39052 4.63536 4.65069 4.99530 4.99885 5.00380 5.00494 5.01988 5.03395 5.05654 5.06889 5.12985 5.35793 5.37752 5.38265 5.40010 5.41367 5.42831 5.46349 5.48343 5.58822 5.61767 5.63373 5.64093 5.65712 5.66754 5.67784 5.70928 5.73287 5.79146 6.31716 6.33259 6.37758 6.41042 6.42694 6.45141 6.49596 6.61205 6.66178 14.55237 49.87870 49.88021 49.89147 49.90257 49.90683 49.91935 49.93620 49.95722 49.99368 66.83300 66.83370 66.84352 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 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.001740 -0.421846 -0.415664 -0.422554 -0.934030 0.590674 0.588476 0.361930 0.300928 0.306584 -0.929860 0.435478 -0.865401 0.445235 0.502146 0.434285 -0.679232 0.382480 -0.744950 0.373680 -0.652063 0.338983 -0.634361 0.310632 0.313887 -0.615304 0.340205 0.292155 -0.746205 0.320090 0.421884 -0.00000 2.6218 3.9587 -0.6832 4.7971 -71.4934 -96.3433 -88.3684 9.2360 8.7870 0.3764 13.9083 -10.9416 -2.9667 9.2360 8.7870 0.3764 50.9927 2.5122 -32.3336 44.7579 35.4182 65.9252 -29.2470 -3.3606 0.0658 -26.2501 -2184.9888 -2081.8907 -637.1401 24.4030 39.8787 130.5535 29.4701 49.4998 -62.9401 -670.3118 -474.4667 -390.8054 45.7939 53.1853 40.5235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0396162 RMSD=1.422e-09 Dipole=-0.8916768,1.5942413,-0.4745959 Quadrupole=11.3330818,-5.880863,-5.4522188,-4.4588009,7.7075465,1.7970723 PG=C01 [X(B1F3H18O9)] 0 -0.257576048 -1.5429261108 0.6099357039 0 -0.9218549909 -1.9552731942 1.7795534255 0 0.9143513387 -2.2951707729 0.4139945202 0 -1.1189107034 -1.7143736767 -0.4948228 0 0.1289418606 -0.1166893078 0.7764528724 0 -0.6694762029 0.5322887123 0.943892984 0 0.7008113285 0.2886523044 0.0192257625 0 -2.7239532626 2.6784970659 -1.9320157541 0 0.4491333404 3.8165916244 0.0356386092 0 3.5377656141 -1.0982292159 1.9757735002 0 1.442518196 0.9870711408 -1.0994973303 0 1.2496543387 1.9490984233 -1.0069593786 0 -1.8227313552 1.4434294758 1.1468171487 0 -2.5420478342 0.8205943877 1.3926745273 0 2.4199722554 0.8554689832 -1.03966655 0 -2.0299516237 1.773369553 0.2441390351 0 0.4642475825 3.5408028268 -0.8893965133 0 -0.4486524368 3.2353869346 -1.0776899385 0 -1.9722640426 2.3176032513 -1.4464069788 0 -1.6419590167 1.5447489068 -1.9633725028 0 3.554686118 -1.498656146 1.0971861456 0 2.6319389231 -1.744376434 0.9192237959 0 -3.4758371842 -0.6154421642 1.9742540347 0 -4.0923835766 -0.921915039 1.2971770629 0 -2.7316599884 -1.2370531307 1.9316631154 0 -0.7469213854 0.160966401 -2.6257548322 0 0.1263094087 0.4136851781 -2.2650449372 0 -1.0157444799 -0.5712449761 -2.0495485789 0 4.0818796127 0.451152508 -0.7780618534 0 4.4720859057 0.0231562985 -1.5502544454 0 3.9621033722 -0.2668558125 -0.1155544115 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2576,-1.5429,.6099;-.9219,-1.9553,1.7796;.9144,-2.2952,.414;-1.1189,-1.7144,-.4948;.1289,-.1167,.7765;-.6695,.5323,.9439;.7008,.2887,.0192;-2.724,2.6785,-1.932;.4491,3.8166,.0356;3.5378,-1.0982,1.9758;1.4425,.9871,-1.0995;1.2497,1.9491,-1.007;-1.8227,1.4434,1.1468;-2.542,.8206,1.3927;2.42,.8555,-1.0397;-2.03,1.7734,.2441;.4642,3.5408,-.8894;-.4487,3.2354,-1.0777;-1.9723,2.3176,-1.4464;-1.642,1.5447,-1.9634;3.5547,-1.4987,1.0972;2.6319,-1.7444,.9192;-3.4758,-.6154,1.9743;-4.0924,-.9219,1.2972;-2.7317,-1.2371,1.9317;-.7469,.161,-2.6258;.1263,.4137,-2.265;-1.0157,-.5712,-2.0495;4.0819,.4512,-.7781;4.4721,.0232,-1.5503;3.9621,-.2669,-.1156; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF47 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 407 A 394 A 394 612 407 61 61 1069.7030039005 31 31 31 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) -0.0330550385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406877 0.000000 1.406300 2.313425 0.000000 1.411305 2.295572 2.301614 0.000000 1.487036 2.343240 2.343934 2.392880 0.000000 2.141893 2.636283 3.283874 2.705436 1.042439 0.000000 2.149913 3.281311 2.622515 2.754587 1.031857 1.670945 0.000000 5.510440 6.204444 6.593815 4.892750 4.825752 4.134965 4.609524 0.000000 5.436330 6.183468 6.141109 5.773364 4.015224 3.586483 3.536943 3.903255 0.000000 4.058064 4.545464 3.279348 5.307364 3.744579 4.628634 3.714812 8.291176 6.120395 0.000000 3.494763 4.747271 3.652770 3.771519 2.542235 2.973683 1.513096 4.573127 3.206483 4.265657 0.000000 4.132835 5.265380 4.488358 4.392427 2.950260 3.081596 2.027650 4.144552 2.283720 4.839251 0.985523 0.000000 3.414128 3.572550 4.691032 3.627956 2.525900 1.483696 2.995537 3.437558 3.468139 5.990169 3.989492 3.786028 0.000000 3.379012 3.237305 4.755260 3.466126 2.896967 1.947062 3.561665 3.812933 4.445752 6.402032 4.702702 4.626961 0.982744 0.000000 3.955092 5.197700 3.782401 4.407339 3.080942 3.685600 2.097152 5.529890 3.716011 3.762882 0.988087 1.602105 4.809048 5.526223 0.000000 3.777954 4.181884 5.025017 3.679730 2.918305 1.969982 3.116414 2.456938 3.219331 6.499547 3.805479 3.514533 0.983173 1.577706 4.721496 0.000000 5.349143 6.265096 5.996667 5.502632 4.032956 3.701005 3.384973 3.463416 0.965390 6.259100 2.742754 1.778822 3.711524 4.652440 3.325426 3.260330 0.000000 5.071180 5.943964 5.888121 5.028828 3.874000 3.382647 3.347796 2.493390 1.543800 6.632903 2.938014 2.131616 3.169801 4.039335 3.727528 2.526902 0.980877 0.000000 4.698126 5.455974 5.750767 4.229724 3.909214 3.255478 3.661974 0.964934 3.210388 7.330734 3.681223 3.272563 2.740684 3.259766 4.647044 1.776925 2.782637 1.816500 0.000000 4.251137 5.174766 5.189565 3.612769 3.661026 3.228466 3.316180 1.567507 3.678312 7.023657 3.251351 3.072402 3.117086 3.549311 4.222277 2.252979 3.094150 2.250927 0.986741 0.000000 3.843529 4.551214 2.841224 4.942017 3.707887 4.689540 3.535685 8.126868 6.246855 0.965683 3.932621 4.650550 6.129841 6.529656 3.375740 6.528554 6.236463 6.570234 7.181983 6.755328 0.000000 2.912995 3.662526 1.873163 4.008653 2.989104 4.010381 2.944903 7.508459 6.039017 1.534381 3.598717 4.388923 5.482517 5.794253 3.262112 5.879073 5.991921 6.186740 6.579861 6.115056 0.971345 0.000000 3.616462 2.890654 4.952742 3.585958 3.831177 3.202279 4.699353 5.164718 6.229490 7.030200 6.017160 6.147745 2.767013 1.808977 6.782910 3.284860 6.403057 5.771230 4.750201 4.851230 7.139858 6.300199 0.000000 3.945086 3.369387 5.266236 3.561010 4.328872 3.735748 5.106207 5.026257 6.683584 7.662294 6.326406 6.487614 3.281583 2.334309 7.143578 3.553459 6.742391 6.016638 4.745170 4.766571 7.671395 6.784969 0.965654 0.000000 2.821633 1.953042 4.088561 2.952394 3.282190 2.891170 4.215098 5.500873 6.265116 6.271118 5.617689 5.885400 2.937196 2.135503 6.304503 3.521758 6.403133 5.854148 4.962219 4.908887 6.346884 5.481843 0.970574 1.534097 0.000000 3.689499 4.890380 4.246471 2.862892 3.524095 3.589744 3.017972 3.275346 4.677302 6.412346 2.793843 3.131171 4.127272 4.450322 3.609325 3.533030 3.988128 3.455073 2.746527 1.776147 5.926083 5.254893 5.404616 5.268220 5.163691 0.000000 3.498744 4.803060 3.890522 3.035275 3.087396 3.308266 2.358724 3.655719 4.120332 5.648757 1.849237 2.280828 4.062011 4.545835 2.637729 3.576899 3.432998 3.114867 2.949421 2.120633 5.168696 4.590749 5.657404 5.680724 5.339034 0.978014 0.000000 2.931184 4.072637 3.572987 1.932501 3.082728 3.209109 2.822377 3.673229 5.074148 6.100441 3.061699 3.545582 3.863534 4.014439 3.854805 3.433196 4.521644 3.969452 3.102282 2.208393 5.625910 4.847210 4.716460 4.559523 4.386082 0.969749 1.523422 0.000000 4.973305 6.113071 4.358500 5.640740 4.285403 5.054413 3.477599 7.253415 5.018479 3.206283 2.712334 3.212123 6.289213 6.980329 1.730273 6.336216 4.758739 5.326111 6.370477 5.946700 2.756128 3.131047 8.113689 8.544619 7.524425 5.178368 4.225998 5.352359 0.000000 5.430353 6.640512 4.678717 5.949134 4.929100 5.737216 4.093442 7.679815 5.752335 3.816194 3.211011 3.793216 6.994004 7.648190 2.272579 6.968471 5.373392 5.895372 6.841412 6.314068 3.188491 3.550864 8.717766 9.074754 8.099743 5.330453 4.421449 5.542462 0.965258 0.000000 4.467705 5.504111 3.699091 5.296778 3.938446 4.817945 3.311009 7.528479 5.388725 2.290174 2.981407 3.614199 6.163033 6.764709 2.119378 6.340081 5.228010 5.713683 6.608125 6.172670 1.775967 2.241243 7.733807 8.203638 7.066743 5.353415 4.449355 5.349014 0.984276 1.550017 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1469,-1.6773,.3312;.8781,-2.6753,-.3386;-1.1266,-2.153,.6911;.8512,-1.2893,1.4911;-.0317,-.5318,-.6;.8573,-.1095,-.9436;-.627,.2394,-.2599;2.8395,3.1146,.722;.0774,3.217,-2.034;-3.3844,-1.8166,-1.6632;-1.3919,1.458,.2083;-1.0677,2.2173,-.3297;2.1336,.4986,-1.3935;2.7895,-.1973,-1.1668;-2.3655,1.3658,.0669;2.2803,1.2412,-.7661;-.0756,3.4679,-1.1145;.7638,3.2593,-.6519;2.1061,2.5926,.3745;1.6237,2.2236,1.1522;-3.5501,-1.6959,-.7196;-2.6922,-1.8597,-.2946;3.5891,-1.7716,-.7739;4.0822,-1.7097,.0541;2.771,-2.2389,-.541;.49,1.4409,2.2732;-.298,1.5124,1.6983;.7244,.5025,2.2038;-4.0263,.9718,-.2165;-4.5516,1.0328,.591;-3.9273,.008,-.3901; 0.4719182 0.4050148 0.2737823 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= 394 RedAO= T EigKep= 1.48D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 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= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.03961616100 -1013.03961616 1 1.009731345455e+03 -4.539481052514e+03 1.447027458327e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 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 7.8663 157.61 0.0237 0.000 59 62 0.14331 60 62 0.28173 61 62 0.58246 61 64 0.10941 -1012.75053510 2 Singlet-A 7.9064 156.81 0.0451 0.000 58 63 -0.15652 59 62 0.32544 60 62 0.46571 60 64 0.10326 61 62 -0.27778 61 63 0.15985 3 Singlet-A 7.9172 156.60 0.0759 0.000 58 62 -0.22988 59 62 0.47760 59 63 0.17238 60 62 -0.36190 4 Singlet-A 7.9742 155.48 0.0785 0.000 57 62 0.28671 57 63 -0.19310 58 62 0.48881 58 63 -0.12514 59 62 0.17476 59 63 -0.11570 60 62 -0.12270 5 Singlet-A 8.0435 154.14 0.0538 0.000 56 62 0.14608 57 62 0.52279 57 63 -0.21949 58 62 -0.26550 58 64 -0.10260 59 62 -0.14680 61 63 -0.13317 6 Singlet-A 8.0721 153.60 0.1221 0.000 55 62 0.20730 56 62 0.56538 56 63 0.14393 56 64 0.13240 57 62 -0.12320 58 62 0.15982 59 62 -0.11649 7 Singlet-A 8.1021 153.03 0.0229 0.000 54 63 -0.10883 55 62 0.60477 56 62 -0.24384 56 64 -0.11406 8 Singlet-A 8.2703 149.91 0.0398 0.000 54 62 0.65705 55 63 -0.15246 9 Singlet-A 8.5510 144.99 0.0075 0.000 58 62 -0.19894 58 63 -0.17725 59 62 -0.11991 59 63 -0.10817 61 62 0.19293 61 63 0.56744 10 Singlet-A 8.6290 143.68 0.0014 0.000 55 62 -0.12851 58 62 0.13150 59 62 -0.12896 59 63 0.47755 60 63 0.39945 61 63 0.15538 11 Singlet-A 8.6452 143.41 0.0070 0.000 55 62 0.10108 58 63 0.23965 59 62 0.12586 59 63 -0.34217 60 63 0.50435 12 Singlet-A 8.6917 142.65 0.0185 0.000 57 63 -0.10408 58 62 -0.16446 58 63 0.12627 58 64 0.18582 59 64 0.15310 60 62 0.11823 60 64 -0.27387 61 62 -0.15986 61 64 0.44360 13 Singlet-A 8.6922 142.64 0.0214 0.000 57 62 0.29796 57 63 0.44495 58 63 0.30747 60 63 -0.16669 14 Singlet-A 8.7588 141.55 0.0254 0.000 60 62 -0.13507 60 64 0.54540 61 64 0.37083 15 Singlet-A 8.7631 141.48 0.0118 0.000 55 63 -0.21827 57 62 -0.10293 57 63 -0.34849 58 63 0.38628 58 64 -0.10400 59 63 0.19354 60 63 -0.13618 60 64 0.12376 61 63 0.17437 16 Singlet-A 8.7925 141.01 0.0143 0.000 53 62 0.10400 55 63 0.37205 56 62 -0.17535 56 63 0.29095 57 63 -0.10780 58 63 0.23258 58 64 0.11269 59 64 -0.27949 17 Singlet-A 8.8372 140.30 0.0050 0.000 54 62 0.14400 55 63 0.45480 56 62 0.12237 56 63 -0.25571 56 64 -0.23864 58 64 -0.11725 59 64 0.24863 18 Singlet-A 8.8589 139.95 0.0122 0.000 55 64 -0.17640 56 63 0.39522 58 64 -0.10655 59 64 0.48837 19 Singlet-A 8.9103 139.15 0.0032 0.000 54 63 -0.14863 56 64 -0.20233 57 63 -0.10288 58 64 0.51054 60 64 0.13930 61 64 -0.25832 20 Singlet-A 8.9203 138.99 0.0191 0.000 54 63 0.33734 55 63 0.13724 56 63 -0.20503 56 64 0.40932 57 64 -0.17130 58 64 0.18527 59 64 0.11196 60 64 0.10481 61 64 -0.11229 PT6981.200S Fri Sep 30 00:58:57 2022 -24.65933 -24.65719 -24.65506 -19.16349 -19.13430 -19.13309 -19.13291 -19.12871 -19.12856 -19.12668 -19.12560 -19.12327 -6.87585 -1.21446 -1.17219 -1.16818 -1.06439 -1.02918 -1.02740 -1.02414 -1.01909 -1.01318 -1.01036 -1.00561 -0.99997 -0.59953 -0.58019 -0.55683 -0.54916 -0.54729 -0.54164 -0.53771 -0.53430 -0.53226 -0.52880 -0.52137 -0.51235 -0.50362 -0.45275 -0.43753 -0.43349 -0.42763 -0.42382 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0.98465 0.99225 1.00439 1.02677 1.03377 1.04270 1.05196 1.05739 1.07186 1.07209 1.08183 1.08733 1.09007 1.10119 1.10646 1.10887 1.12935 1.13860 1.14919 1.17633 1.19581 1.23430 1.24937 1.25412 1.26746 1.27593 1.28410 1.28947 1.29779 1.31291 1.32290 1.33039 1.33504 1.34687 1.34904 1.35432 1.36226 1.36813 1.38813 1.39176 1.39682 1.40800 1.40822 1.42093 1.42208 1.42521 1.44187 1.45803 1.46279 1.47027 1.48426 1.49088 1.50890 1.51761 1.53667 1.56290 1.57578 1.58447 1.60477 1.60794 1.61070 1.62823 1.65301 1.66403 1.67984 1.68539 1.69615 1.71489 1.72603 1.73903 1.75491 1.76833 1.77492 1.79381 1.82286 1.86416 1.92716 1.97834 2.00467 2.01484 2.02425 2.03147 2.04114 2.04794 2.06650 2.08942 2.17850 2.19574 2.20602 2.24001 2.25187 2.28176 2.29364 2.32705 2.33646 2.36493 2.37794 2.38536 2.41723 2.43171 2.44363 2.48427 2.55642 2.58918 2.59648 2.60546 2.62446 2.67854 2.68968 2.70269 2.71833 2.73557 2.74538 2.75779 2.77784 2.81456 2.83257 2.87910 2.89013 2.96667 3.07699 3.08334 3.08849 3.09135 3.09428 3.11293 3.11865 3.12957 3.13600 3.14069 3.15941 3.17264 3.17486 3.18033 3.19713 3.22087 3.22656 3.28230 3.29845 3.30313 3.31257 3.31746 3.32642 3.33980 3.34519 3.36961 3.46935 3.62631 3.66881 3.69258 3.69687 3.70521 3.71640 3.73860 3.73947 3.76809 3.79119 3.80919 3.82024 3.82595 3.83125 3.83351 3.88207 3.88780 3.89256 3.90076 3.90544 3.92693 3.92932 3.94051 3.94574 3.95690 3.96712 3.99932 4.08202 4.23016 4.25003 4.39052 4.63536 4.65069 4.99530 4.99885 5.00380 5.00494 5.01988 5.03395 5.05654 5.06889 5.12985 5.35793 5.37752 5.38265 5.40010 5.41367 5.42831 5.46349 5.48343 5.58822 5.61767 5.63373 5.64093 5.65712 5.66754 5.67784 5.70928 5.73287 5.79146 6.31716 6.33259 6.37758 6.41042 6.42694 6.45141 6.49596 6.61205 6.66178 14.55237 49.87870 49.88021 49.89147 49.90257 49.90683 49.91935 49.93620 49.95722 49.99368 66.83300 66.83370 66.84352 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 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.001740 -0.421846 -0.415664 -0.422554 -0.934030 0.590674 0.588476 0.361930 0.300928 0.306584 -0.929860 0.435478 -0.865401 0.445235 0.502146 0.434285 -0.679232 0.382480 -0.744950 0.373680 -0.652063 0.338983 -0.634361 0.310632 0.313887 -0.615304 0.340205 0.292155 -0.746205 0.320090 0.421884 -0.00000 2.6218 3.9587 -0.6832 4.7971 -71.4934 -96.3433 -88.3684 9.2360 8.7870 0.3764 13.9083 -10.9416 -2.9667 9.2360 8.7870 0.3764 50.9927 2.5122 -32.3336 44.7579 35.4182 65.9252 -29.2470 -3.3606 0.0658 -26.2501 -2184.9888 -2081.8907 -637.1401 24.4030 39.8787 130.5535 29.4701 49.4998 -62.9401 -670.3118 -474.4667 -390.8054 45.7939 53.1853 40.5235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0396162 RMSD=1.422e-09 PG=C01 [X(B1F3H18O9)] 0 -0.257576048 -1.5429261108 0.6099357039 0 -0.9218549909 -1.9552731942 1.7795534255 0 0.9143513387 -2.2951707729 0.4139945202 0 -1.1189107034 -1.7143736767 -0.4948228 0 0.1289418606 -0.1166893078 0.7764528724 0 -0.6694762029 0.5322887123 0.943892984 0 0.7008113285 0.2886523044 0.0192257625 0 -2.7239532626 2.6784970659 -1.9320157541 0 0.4491333404 3.8165916244 0.0356386092 0 3.5377656141 -1.0982292159 1.9757735002 0 1.442518196 0.9870711408 -1.0994973303 0 1.2496543387 1.9490984233 -1.0069593786 0 -1.8227313552 1.4434294758 1.1468171487 0 -2.5420478342 0.8205943877 1.3926745273 0 2.4199722554 0.8554689832 -1.03966655 0 -2.0299516237 1.773369553 0.2441390351 0 0.4642475825 3.5408028268 -0.8893965133 0 -0.4486524368 3.2353869346 -1.0776899385 0 -1.9722640426 2.3176032513 -1.4464069788 0 -1.6419590167 1.5447489068 -1.9633725028 0 3.554686118 -1.498656146 1.0971861456 0 2.6319389231 -1.744376434 0.9192237959 0 -3.4758371842 -0.6154421642 1.9742540347 0 -4.0923835766 -0.921915039 1.2971770629 0 -2.7316599884 -1.2370531307 1.9316631154 0 -0.7469213854 0.160966401 -2.6257548322 0 0.1263094087 0.4136851781 -2.2650449372 0 -1.0157444799 -0.5712449761 -2.0495485789 0 4.0818796127 0.451152508 -0.7780618534 0 4.4720859057 0.0231562985 -1.5502544454 0 3.9621033722 -0.2668558125 -0.1155544115 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2576,-1.5429,.6099;-.9219,-1.9553,1.7796;.9144,-2.2952,.414;-1.1189,-1.7144,-.4948;.1289,-.1167,.7765;-.6695,.5323,.9439;.7008,.2887,.0192;-2.724,2.6785,-1.932;.4491,3.8166,.0356;3.5378,-1.0982,1.9758;1.4425,.9871,-1.0995;1.2497,1.9491,-1.007;-1.8227,1.4434,1.1468;-2.542,.8206,1.3927;2.42,.8555,-1.0397;-2.03,1.7734,.2441;.4642,3.5408,-.8894;-.4487,3.2354,-1.0777;-1.9723,2.3176,-1.4464;-1.642,1.5447,-1.9634;3.5547,-1.4987,1.0972;2.6319,-1.7444,.9192;-3.4758,-.6154,1.9743;-4.0924,-.9219,1.2972;-2.7317,-1.2371,1.9317;-.7469,.161,-2.6258;.1263,.4137,-2.265;-1.0157,-.5712,-2.0495;4.0819,.4512,-.7781;4.4721,.0232,-1.5503;3.9621,-.2669,-.1156; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF47 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 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 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 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 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 1 0 1 0 1 1 1 0 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 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 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 747 A 669 A 669 952 747 61 61 1069.7030039005 31 31 31 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) -0.0330550385 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406877 0.000000 1.406300 2.313425 0.000000 1.411305 2.295572 2.301614 0.000000 1.487036 2.343240 2.343934 2.392880 0.000000 2.141893 2.636283 3.283874 2.705436 1.042439 0.000000 2.149913 3.281311 2.622515 2.754587 1.031857 1.670945 0.000000 5.510440 6.204444 6.593815 4.892750 4.825752 4.134965 4.609524 0.000000 5.436330 6.183468 6.141109 5.773364 4.015224 3.586483 3.536943 3.903255 0.000000 4.058064 4.545464 3.279348 5.307364 3.744579 4.628634 3.714812 8.291176 6.120395 0.000000 3.494763 4.747271 3.652770 3.771519 2.542235 2.973683 1.513096 4.573127 3.206483 4.265657 0.000000 4.132835 5.265380 4.488358 4.392427 2.950260 3.081596 2.027650 4.144552 2.283720 4.839251 0.985523 0.000000 3.414128 3.572550 4.691032 3.627956 2.525900 1.483696 2.995537 3.437558 3.468139 5.990169 3.989492 3.786028 0.000000 3.379012 3.237305 4.755260 3.466126 2.896967 1.947062 3.561665 3.812933 4.445752 6.402032 4.702702 4.626961 0.982744 0.000000 3.955092 5.197700 3.782401 4.407339 3.080942 3.685600 2.097152 5.529890 3.716011 3.762882 0.988087 1.602105 4.809048 5.526223 0.000000 3.777954 4.181884 5.025017 3.679730 2.918305 1.969982 3.116414 2.456938 3.219331 6.499547 3.805479 3.514533 0.983173 1.577706 4.721496 0.000000 5.349143 6.265096 5.996667 5.502632 4.032956 3.701005 3.384973 3.463416 0.965390 6.259100 2.742754 1.778822 3.711524 4.652440 3.325426 3.260330 0.000000 5.071180 5.943964 5.888121 5.028828 3.874000 3.382647 3.347796 2.493390 1.543800 6.632903 2.938014 2.131616 3.169801 4.039335 3.727528 2.526902 0.980877 0.000000 4.698126 5.455974 5.750767 4.229724 3.909214 3.255478 3.661974 0.964934 3.210388 7.330734 3.681223 3.272563 2.740684 3.259766 4.647044 1.776925 2.782637 1.816500 0.000000 4.251137 5.174766 5.189565 3.612769 3.661026 3.228466 3.316180 1.567507 3.678312 7.023657 3.251351 3.072402 3.117086 3.549311 4.222277 2.252979 3.094150 2.250927 0.986741 0.000000 3.843529 4.551214 2.841224 4.942017 3.707887 4.689540 3.535685 8.126868 6.246855 0.965683 3.932621 4.650550 6.129841 6.529656 3.375740 6.528554 6.236463 6.570234 7.181983 6.755328 0.000000 2.912995 3.662526 1.873163 4.008653 2.989104 4.010381 2.944903 7.508459 6.039017 1.534381 3.598717 4.388923 5.482517 5.794253 3.262112 5.879073 5.991921 6.186740 6.579861 6.115056 0.971345 0.000000 3.616462 2.890654 4.952742 3.585958 3.831177 3.202279 4.699353 5.164718 6.229490 7.030200 6.017160 6.147745 2.767013 1.808977 6.782910 3.284860 6.403057 5.771230 4.750201 4.851230 7.139858 6.300199 0.000000 3.945086 3.369387 5.266236 3.561010 4.328872 3.735748 5.106207 5.026257 6.683584 7.662294 6.326406 6.487614 3.281583 2.334309 7.143578 3.553459 6.742391 6.016638 4.745170 4.766571 7.671395 6.784969 0.965654 0.000000 2.821633 1.953042 4.088561 2.952394 3.282190 2.891170 4.215098 5.500873 6.265116 6.271118 5.617689 5.885400 2.937196 2.135503 6.304503 3.521758 6.403133 5.854148 4.962219 4.908887 6.346884 5.481843 0.970574 1.534097 0.000000 3.689499 4.890380 4.246471 2.862892 3.524095 3.589744 3.017972 3.275346 4.677302 6.412346 2.793843 3.131171 4.127272 4.450322 3.609325 3.533030 3.988128 3.455073 2.746527 1.776147 5.926083 5.254893 5.404616 5.268220 5.163691 0.000000 3.498744 4.803060 3.890522 3.035275 3.087396 3.308266 2.358724 3.655719 4.120332 5.648757 1.849237 2.280828 4.062011 4.545835 2.637729 3.576899 3.432998 3.114867 2.949421 2.120633 5.168696 4.590749 5.657404 5.680724 5.339034 0.978014 0.000000 2.931184 4.072637 3.572987 1.932501 3.082728 3.209109 2.822377 3.673229 5.074148 6.100441 3.061699 3.545582 3.863534 4.014439 3.854805 3.433196 4.521644 3.969452 3.102282 2.208393 5.625910 4.847210 4.716460 4.559523 4.386082 0.969749 1.523422 0.000000 4.973305 6.113071 4.358500 5.640740 4.285403 5.054413 3.477599 7.253415 5.018479 3.206283 2.712334 3.212123 6.289213 6.980329 1.730273 6.336216 4.758739 5.326111 6.370477 5.946700 2.756128 3.131047 8.113689 8.544619 7.524425 5.178368 4.225998 5.352359 0.000000 5.430353 6.640512 4.678717 5.949134 4.929100 5.737216 4.093442 7.679815 5.752335 3.816194 3.211011 3.793216 6.994004 7.648190 2.272579 6.968471 5.373392 5.895372 6.841412 6.314068 3.188491 3.550864 8.717766 9.074754 8.099743 5.330453 4.421449 5.542462 0.965258 0.000000 4.467705 5.504111 3.699091 5.296778 3.938446 4.817945 3.311009 7.528479 5.388725 2.290174 2.981407 3.614199 6.163033 6.764709 2.119378 6.340081 5.228010 5.713683 6.608125 6.172670 1.775967 2.241243 7.733807 8.203638 7.066743 5.353415 4.449355 5.349014 0.984276 1.550017 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1469,-1.6773,.3312;.8781,-2.6753,-.3386;-1.1266,-2.153,.6911;.8512,-1.2893,1.4911;-.0317,-.5318,-.6;.8573,-.1095,-.9436;-.627,.2394,-.2599;2.8395,3.1146,.722;.0774,3.217,-2.034;-3.3844,-1.8166,-1.6632;-1.3919,1.458,.2083;-1.0677,2.2173,-.3297;2.1336,.4986,-1.3935;2.7895,-.1973,-1.1668;-2.3655,1.3658,.0669;2.2803,1.2412,-.7661;-.0756,3.4679,-1.1145;.7638,3.2593,-.6519;2.1061,2.5926,.3745;1.6237,2.2236,1.1522;-3.5501,-1.6959,-.7196;-2.6922,-1.8597,-.2946;3.5891,-1.7716,-.7739;4.0822,-1.7097,.0541;2.771,-2.2389,-.541;.49,1.4409,2.2732;-.298,1.5124,1.6983;.7244,.5025,2.2038;-4.0263,.9718,-.2165;-4.5516,1.0328,.591;-3.9273,.008,-.3901; 0.4719182 0.4050148 0.2737823 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= 669 RedAO= T EigKep= 3.28D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04652392321 -1013.08604163098 -0.039517707762 -1013.08621941893 -0.000177787953 -1013.08637764738 -0.000158228455 -1013.08638830576 -0.000010658374 -1013.08638923583 -0.000000930076 -1013.08638926733 -0.000000031497 -1013.08638927828 -0.000000010951 -1013.08638927831 -0.000000000025 -1013.08638927841 -0.000000000100 -1013.08638928 10 1.009602599732e+03 -4.539834078588e+03 1.447462457006e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 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. PT3278.300S Fri Sep 30 01:05:48 2022 -24.65735 -24.65511 -24.65301 -19.16126 -19.13397 -19.13284 -19.13258 -19.12819 -19.12818 -19.12655 -19.12538 -19.12308 -6.86535 -1.21051 -1.16897 -1.16499 -1.06197 -1.02809 -1.02629 -1.02298 -1.01800 -1.01206 -1.00916 -1.00443 -0.99887 -0.59596 -0.57785 -0.55496 -0.54746 -0.54582 -0.54033 -0.53594 -0.53295 -0.53111 -0.52762 -0.51964 -0.50956 -0.50094 -0.45206 -0.43680 -0.43235 -0.42680 -0.42335 -0.41509 -0.41087 -0.40668 -0.40313 -0.39759 -0.39327 -0.38449 -0.38252 -0.37845 -0.36589 -0.33872 -0.33334 -0.33182 -0.33098 -0.32851 -0.32677 -0.32453 -0.32276 -0.00563 0.01397 0.02131 0.03161 0.05105 0.05820 0.07022 0.07791 0.08657 0.09760 0.10954 0.11682 0.12247 0.12924 0.13202 0.13747 0.13971 0.14535 0.15269 0.15658 0.16071 0.16728 0.16947 0.17473 0.18043 0.18479 0.18785 0.19231 0.19675 0.20550 0.20820 0.21131 0.21350 0.21839 0.22407 0.22991 0.23211 0.24308 0.24382 0.24788 0.25108 0.25545 0.26086 0.26789 0.27020 0.27369 0.27474 0.28221 0.28570 0.28916 0.29048 0.29372 0.29981 0.30387 0.31119 0.32199 0.32298 0.33511 0.34360 0.35870 0.36586 0.37591 0.38379 0.39609 0.40089 0.40571 0.40929 0.43524 0.44535 0.44749 0.45184 0.46638 0.47469 0.48455 0.49036 0.50002 0.50581 0.50673 0.51676 0.51784 0.53671 0.54038 0.54442 0.54974 0.55611 0.55978 0.57762 0.58437 0.58707 0.59709 0.60150 0.60511 0.61350 0.62517 0.62888 0.63192 0.63581 0.64551 0.65874 0.67054 0.67435 0.68340 0.69664 0.69845 0.70559 0.71531 0.72979 0.74015 0.74926 0.75501 0.76323 0.77056 0.77537 0.78097 0.79203 0.80335 0.80934 0.81126 0.81980 0.83119 0.84399 0.84710 0.85792 0.87045 0.87139 0.88727 0.89248 0.90163 0.91725 0.92894 0.93144 0.93950 0.94213 0.94672 0.95084 0.96160 0.96868 0.97379 0.98305 0.98676 0.99822 0.99974 1.00444 1.01307 1.01988 1.02158 1.03091 1.03796 1.04656 1.04918 1.05386 1.06180 1.06758 1.07594 1.08197 1.08753 1.10225 1.10570 1.10896 1.11830 1.12042 1.12358 1.13951 1.14447 1.15178 1.16055 1.16431 1.16925 1.17612 1.19342 1.20199 1.20955 1.21656 1.22731 1.22959 1.24063 1.24457 1.24945 1.26183 1.27184 1.27669 1.28458 1.29017 1.29985 1.31013 1.31456 1.33542 1.33844 1.34171 1.34652 1.35641 1.35703 1.36566 1.37115 1.39442 1.39511 1.40094 1.40293 1.42381 1.42876 1.44305 1.44601 1.44905 1.46841 1.47362 1.48203 1.49045 1.50145 1.51313 1.52410 1.52962 1.54223 1.55204 1.55637 1.56198 1.56603 1.57652 1.58711 1.59894 1.61213 1.62179 1.62503 1.63951 1.65071 1.66127 1.66659 1.67118 1.69281 1.70455 1.71816 1.72994 1.74170 1.75665 1.76687 1.78581 1.80730 1.81763 1.83923 1.84694 1.85624 1.87880 1.89971 1.91529 1.95394 1.96240 1.98321 2.02328 2.05442 2.07039 2.08430 2.10653 2.12443 2.14923 2.15946 2.17458 2.19916 2.21122 2.23004 2.25283 2.26004 2.29584 2.30676 2.31759 2.32408 2.32898 2.35150 2.43224 2.44401 2.54093 2.56714 2.62666 2.66830 2.68924 2.71234 2.71750 2.72823 2.74799 2.75257 2.76765 2.78498 2.79697 2.81706 2.83033 2.84154 2.84450 2.85796 2.86660 2.91566 2.97540 2.99779 3.01976 3.05517 3.10568 3.12460 3.13421 3.14825 3.15213 3.17390 3.18477 3.19263 3.21691 3.22139 3.26736 3.27314 3.27724 3.29355 3.29431 3.30833 3.31248 3.33423 3.33862 3.37287 3.38269 3.38954 3.39572 3.40645 3.42004 3.42359 3.43412 3.43810 3.45570 3.46197 3.46827 3.47778 3.48846 3.50073 3.51042 3.51451 3.52852 3.53541 3.55329 3.55753 3.56798 3.57484 3.60184 3.63215 3.64839 3.66203 3.70668 3.71072 3.72217 3.74869 3.79438 3.81037 3.84141 3.85430 3.93207 3.94232 3.96815 4.02630 4.03066 4.03641 4.04636 4.06151 4.09672 4.11028 4.13927 4.15726 4.16654 4.17677 4.19276 4.19807 4.20446 4.20836 4.21284 4.25144 4.26228 4.28900 4.29545 4.29984 4.31984 4.33919 4.36711 4.41268 4.43422 4.46600 4.46958 4.60497 4.62492 4.63699 4.64244 4.64771 4.65566 4.67634 4.68433 4.70705 4.72490 4.72725 4.73065 4.73655 4.74200 4.75901 4.77280 4.79082 4.80071 4.83021 4.83370 4.84260 4.84862 4.87377 4.88198 4.88454 4.90151 4.91462 4.93971 4.96518 4.96739 4.99771 5.01293 5.02596 5.03496 5.03729 5.05907 5.06601 5.07350 5.08194 5.08657 5.11615 5.13400 5.15222 5.15658 5.16147 5.18600 5.19579 5.20466 5.23475 5.24563 5.26116 5.27380 5.28126 5.29049 5.30014 5.30175 5.31077 5.31635 5.31861 5.32807 5.33500 5.35348 5.35842 5.36191 5.36516 5.38576 5.40277 5.40548 5.42124 5.42976 5.43598 5.44455 5.44780 5.45211 5.45537 5.46817 5.48640 5.48924 5.50899 5.54964 5.56814 5.58237 5.58463 5.59024 5.60066 5.60323 5.60848 5.61489 5.63082 5.67420 5.68085 5.68993 5.70070 5.72608 5.74214 5.74498 5.75197 5.75446 5.77514 5.77860 5.80578 5.81362 5.83447 5.84118 5.86023 5.90032 5.93345 5.94326 5.97461 6.09043 6.41494 6.45240 6.48996 6.52531 6.56622 6.59289 6.63957 6.64258 6.65674 6.67223 6.69410 6.71641 6.74015 6.75002 6.76322 6.78444 6.85307 6.89785 6.90514 6.93336 6.94005 6.95775 6.96178 6.96424 6.99183 6.99561 7.00317 7.01101 7.02265 7.03174 7.04430 7.05270 7.07980 7.08311 7.09455 7.13629 7.15283 7.17695 7.18195 7.23017 7.35600 7.37241 7.38248 7.45219 7.47091 7.65390 8.04340 8.05208 14.35970 14.36517 14.37370 14.37640 14.38157 14.38216 14.38691 14.38911 14.39346 14.39893 14.40351 14.42453 14.43014 14.43187 14.44266 14.44550 14.45262 14.45514 14.46408 14.46956 14.47117 14.49018 14.49407 14.50047 14.53634 14.54213 14.60653 14.66395 14.66990 14.67476 14.67725 14.68583 14.69599 14.71848 14.72739 14.77760 14.95052 15.04179 15.04271 15.06041 15.06281 15.07203 15.08005 15.08168 15.09933 16.02136 19.32964 19.36148 19.36667 19.37419 19.38412 19.38540 19.40266 19.41118 19.45257 19.50638 19.51118 19.54741 19.59397 19.61630 19.62475 50.00143 50.01126 50.02441 50.03125 50.04201 50.06711 50.08245 50.08485 50.12972 66.98506 67.06893 67.07641 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 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.323146 -0.442050 -0.462263 -0.517209 -1.193764 0.727637 0.662363 0.323370 0.280966 0.283916 -0.958073 0.465583 -0.982474 0.481306 0.521885 0.461535 -0.733205 0.434038 -0.737839 0.425886 -0.695775 0.393477 -0.661343 0.284484 0.355017 -0.693667 0.368823 0.298872 -0.805779 0.292926 0.498212 -0.00000 2.4981 4.0803 -0.7709 4.8460 -70.4314 -95.0447 -87.3382 8.8613 8.4282 0.5258 13.8400 -10.7732 -3.0668 8.8613 8.4282 0.5258 48.7889 5.2184 -31.6564 42.6245 34.7765 62.8249 -27.8580 -2.9386 0.2058 -24.6984 -2157.9314 -2060.8956 -628.9080 23.1069 36.5144 126.3898 28.5787 48.0558 -59.5878 -663.0323 -469.0547 -387.6219 46.4528 52.6398 38.6654 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-182 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF47water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0863893 RMSD=2.192e-09 Dipole=-0.8356477,1.6462781,-0.4759267 Quadrupole=11.223977,-5.9329836,-5.2909934,-4.3682479,7.3413791,1.6951292 PG=C01 [X(B1F3H18O9)] 0 -0.257576048 -1.5429261108 0.6099357039 0 -0.9218549909 -1.9552731942 1.7795534255 0 0.9143513387 -2.2951707729 0.4139945202 0 -1.1189107034 -1.7143736767 -0.4948228 0 0.1289418606 -0.1166893078 0.7764528724 0 -0.6694762029 0.5322887123 0.943892984 0 0.7008113285 0.2886523044 0.0192257625 0 -2.7239532626 2.6784970659 -1.9320157541 0 0.4491333404 3.8165916244 0.0356386092 0 3.5377656141 -1.0982292159 1.9757735002 0 1.442518196 0.9870711408 -1.0994973303 0 1.2496543387 1.9490984233 -1.0069593786 0 -1.8227313552 1.4434294758 1.1468171487 0 -2.5420478342 0.8205943877 1.3926745273 0 2.4199722554 0.8554689832 -1.03966655 0 -2.0299516237 1.773369553 0.2441390351 0 0.4642475825 3.5408028268 -0.8893965133 0 -0.4486524368 3.2353869346 -1.0776899385 0 -1.9722640426 2.3176032513 -1.4464069788 0 -1.6419590167 1.5447489068 -1.9633725028 0 3.554686118 -1.498656146 1.0971861456 0 2.6319389231 -1.744376434 0.9192237959 0 -3.4758371842 -0.6154421642 1.9742540347 0 -4.0923835766 -0.921915039 1.2971770629 0 -2.7316599884 -1.2370531307 1.9316631154 0 -0.7469213854 0.160966401 -2.6257548322 0 0.1263094087 0.4136851781 -2.2650449372 0 -1.0157444799 -0.5712449761 -2.0495485789 0 4.0818796127 0.451152508 -0.7780618534 0 4.4720859057 0.0231562985 -1.5502544454 0 3.9621033722 -0.2668558125 -0.1155544115