Gaussian 16 GINC-CIBELES2-053 LAMSABHI Optimization 8h2O-BF3/ CONF145 water EM64L-G16RevC.01 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 56 56 360 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(BF3H16O8)] C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 195.8014096 0 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4845,-1.274,-.2824;1.5999,-1.0524,-1.084;-.6767,-1.2322,-1.0651;.5711,-2.5091,.349;.4506,-.2147,.7721;.5287,.7596,.4104;-.4031,-.2532,1.4138;3.3294,1.5546,-1.0136;-2.5759,2.5297,1.5819;-1.5498,-.2823,2.2064;-2.0091,-1.1195,1.9642;.5742,2.1302,-.1097;-.2135,2.1631,-.6816;-2.1183,.4514,1.8593;1.3604,2.1782,-.7082;2.8097,2.1367,-1.6069;2.5926,1.5759,-2.3585;-2.9809,1.7506,1.1874;-2.6728,1.7616,.2603;-1.8979,1.6864,-1.3742;-1.7454,.7566,-1.5775;-2.3422,2.0483,-2.1481;4.0836,.4225,.1556;3.8831,-.4156,-.2746;3.4475,.4618,.8782;-2.6848,-2.6336,1.4038;-2.9286,-2.4245,.4958;-1.8973,-3.1801,1.3104; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5084110/Gau-19510.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5084110/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF14 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 8h2O-BF3/ CONF145 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 20 18 16 17 19 20 21 22 24 25 27 28 1.3913 1.401 1.3898 1.495 1.0422 1.0686 1.4667 1.3943 0.9802 1.7937 0.9626 0.9851 0.991 1.7502 0.974 0.9892 1.8825 1.698 1.7059 0.9626 0.977 1.8105 0.9639 0.963 0.9632 0.9635 0.9631 0.9631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 15 9 9 14 13 13 13 19 19 21 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 20 15 17 17 14 19 19 19 21 22 21 22 22 24 25 25 27 28 28 109.7438 110.6889 108.1593 109.39 110.7395 108.1009 114.5783 114.5868 107.5776 105.1521 104.9078 105.9983 102.3927 106.5323 106.6144 158.6112 98.396 104.2544 103.5298 104.0896 104.309 102.9431 92.3084 100.3912 127.832 107.3443 120.8288 105.4264 99.8175 100.6955 103.4721 102.2259 101.8999 103.8169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 10 12 18 5 5 16 10 10 12 18 6 7 8 11 14 15 19 6 7 8 11 14 15 19 12 10 23 26 18 16 20 12 10 23 26 18 16 20 9 19 1 1 3 1 4 9 19 1 1 3 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.9818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.7248 173.5134 173.6777 176.9901 176.0577 173.4737 181.6357 179.0612 183.0927 179.7879 183.8664 185.8854 184.0244 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 13 13 15 15 17 17 6 15 12 12 12 9 9 9 14 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 12 12 13 13 13 18 18 18 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 23 23 23 23 13 13 20 20 20 20 20 20 20 20 20 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 8 17 24 25 24 25 20 20 19 21 22 13 21 22 13 21 22 51.4458 176.5086 -68.8426 56.2202 171.3389 -63.5983 8.6527 -102.4967 136.3679 25.2186 59.4435 -52.1745 -68.2288 -179.8468 -79.2191 28.7456 170.4803 -81.555 -67.3955 39.0595 42.1963 148.6513 -36.7889 69.5556 -145.4384 -39.0939 93.9828 -11.2488 -11.0351 -116.2666 20.4584 132.1495 52.8664 -55.2363 -174.2363 41.1019 141.9863 -96.4472 -65.7016 35.1828 156.7492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 372 A 360 A 560 372 924.5012902782 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.66D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Berny optimization. local minimum Step number 48 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00154 0.00184 0.00278 0.00489 0.00634 0.00711 0.00956 0.01063 0.01212 0.01375 0.01498 0.01751 0.01957 0.02338 0.02405 0.02606 0.02821 0.02966 0.03414 0.03651 0.03802 0.03915 0.04247 0.05097 0.05166 0.05775 0.05940 0.06333 0.06428 0.06726 0.07017 0.07260 0.07563 0.07987 0.07993 0.08507 0.09066 0.09237 0.09586 0.09870 0.10785 0.11596 0.11865 0.12329 0.12911 0.13355 0.13594 0.14058 0.15604 0.15977 0.17382 0.20874 0.24261 0.25732 0.29431 0.33421 0.35035 0.38107 0.43810 0.44581 0.46806 0.48180 0.48973 0.49583 0.51027 0.51505 0.52728 0.54230 0.54656 0.54781 0.54820 0.54938 0.55004 0.55183 0.56088 0.61192 1.05299 -5.92571520e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.65568 2.67407 2.65728 2.80490 1.96591 1.97014 2.81098 2.80492 1.85898 3.37375 1.82420 1.85702 1.86507 3.42410 1.84790 1.86550 3.49158 3.32629 3.30415 1.82396 1.85320 3.42180 1.83725 1.82448 1.83535 1.82488 1.82489 1.83430 1.90827 1.93028 1.89425 1.90296 1.93663 1.89158 2.00604 1.97694 1.86877 1.79556 1.81882 1.85357 1.77191 1.92228 1.87096 2.71183 1.74234 1.83679 1.93694 1.90527 1.83617 1.81999 1.65030 1.69797 2.23983 1.82670 2.12355 1.85276 1.76295 1.91086 1.83017 1.92148 1.65033 1.82924 3.04846 3.10031 3.03103 2.91419 3.06771 3.09329 2.99529 3.14295 3.11532 3.20650 3.03136 3.21739 3.28635 3.13583 1.00588 -3.12127 -1.09127 1.06477 3.10300 -1.02414 0.34779 -1.57680 2.55947 0.63488 0.85547 -1.12719 -1.32789 2.97263 -1.69310 0.24541 2.71731 -1.62736 -1.80695 0.04172 0.05938 1.90804 -0.13919 1.78681 -2.06467 -0.13867 0.61901 -1.28558 -1.36960 3.00900 0.34822 2.36453 1.01175 -0.82847 -2.87580 0.90649 2.62245 -1.58489 -1.08203 0.63392 2.70977 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00005 -0.00034 -0.00008 0.00037 -0.00052 -0.00020 0.00172 0.00061 -0.00021 0.00134 0.00001 0.00000 -0.00007 -0.00112 -0.00004 -0.00024 0.00100 0.00061 0.00173 -0.00003 -0.00009 0.00087 -0.00006 -0.00002 -0.00003 -0.00003 -0.00001 -0.00006 0.00012 0.00007 -0.00015 0.00015 0.00003 -0.00022 0.00028 0.00031 -0.00045 -0.00047 -0.00007 0.00015 0.00005 -0.00020 -0.00019 0.00036 -0.00062 0.00010 0.00345 0.00053 -0.00013 -0.00092 -0.00465 0.00048 -0.00010 0.00223 0.00240 0.00004 0.00081 0.00500 0.00007 0.00353 0.00255 0.00006 -0.00086 -0.00053 -0.00034 -0.00006 -0.00014 0.00013 0.00161 -0.00032 0.00058 -0.00075 -0.00088 0.00050 0.00077 0.00102 0.00093 0.00081 0.00087 0.00075 0.00080 0.00068 -0.00247 -0.00247 -0.00236 -0.00235 0.00024 0.00038 0.00017 0.00031 0.00547 0.00499 0.00601 0.00553 0.00028 0.00186 0.00012 0.00170 -0.00071 0.00018 -0.00077 0.00012 -0.00010 -0.00198 -0.00353 -0.00542 -0.00487 -0.00514 0.00728 0.00568 0.00523 -0.00477 -0.00508 -0.00109 -0.00478 -0.00509 -0.00110 0.00005 0.00022 0.00011 -0.00037 0.00065 0.00016 -0.00204 -0.00043 0.00016 -0.00105 0.00001 -0.00007 0.00006 0.00184 0.00002 0.00024 -0.00058 -0.00062 -0.00169 0.00002 0.00010 -0.00089 0.00004 0.00002 0.00004 0.00003 0.00001 0.00006 -0.00007 -0.00013 0.00014 -0.00012 -0.00002 0.00019 -0.00021 -0.00031 0.00054 0.00056 0.00023 -0.00014 -0.00003 0.00030 0.00017 -0.00069 0.00054 -0.00001 -0.00363 -0.00051 0.00002 0.00067 0.00505 -0.00052 0.00023 -0.00256 -0.00260 -0.00009 -0.00090 -0.00556 -0.00009 -0.00387 -0.00281 -0.00004 0.00087 0.00056 0.00034 -0.00013 0.00004 -0.00013 -0.00129 0.00035 -0.00067 0.00129 0.00084 -0.00032 -0.00078 -0.00075 -0.00091 -0.00061 -0.00090 -0.00060 -0.00087 -0.00057 0.00239 0.00230 0.00243 0.00234 -0.00028 -0.00045 -0.00032 -0.00050 -0.00482 -0.00460 -0.00550 -0.00528 0.00041 -0.00131 0.00074 -0.00098 0.00113 0.00025 0.00112 0.00024 -0.00002 0.00210 0.00359 0.00571 0.00579 0.00617 -0.00831 -0.00643 -0.00594 0.00452 0.00482 0.00047 0.00467 0.00497 0.00062 -0.00000 -0.00013 0.00002 0.00000 0.00013 -0.00004 -0.00033 0.00018 -0.00005 0.00029 0.00001 -0.00006 -0.00002 0.00072 -0.00001 0.00000 0.00042 -0.00001 0.00003 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00005 -0.00006 -0.00001 0.00004 0.00001 -0.00003 0.00007 -0.00000 0.00009 0.00008 0.00017 0.00001 0.00003 0.00010 -0.00001 -0.00032 -0.00008 0.00009 -0.00018 0.00002 -0.00011 -0.00024 0.00040 -0.00005 0.00013 -0.00033 -0.00020 -0.00005 -0.00008 -0.00056 -0.00002 -0.00035 -0.00026 0.00003 0.00001 0.00003 0.00000 -0.00019 -0.00010 0.00001 0.00032 0.00003 -0.00009 0.00054 -0.00004 0.00018 -0.00001 0.00027 0.00003 0.00021 -0.00003 0.00015 -0.00007 0.00011 -0.00008 -0.00017 0.00008 -0.00001 -0.00004 -0.00007 -0.00015 -0.00019 0.00065 0.00039 0.00051 0.00025 0.00070 0.00055 0.00087 0.00072 0.00042 0.00044 0.00035 0.00036 -0.00012 0.00012 0.00005 0.00030 0.00092 0.00103 -0.00103 -0.00075 -0.00071 -0.00026 -0.00025 -0.00063 -0.00011 -0.00011 -0.00048 2.65568 2.67395 2.65730 2.80490 1.96604 1.97010 2.81065 2.80510 1.85893 3.37404 1.82422 1.85695 1.86505 3.42482 1.84789 1.86551 3.49200 3.32628 3.30418 1.82395 1.85322 3.42178 1.83723 1.82447 1.83537 1.82488 1.82488 1.83430 1.90832 1.93022 1.89424 1.90299 1.93665 1.89155 2.00611 1.97693 1.86886 1.79564 1.81898 1.85358 1.77194 1.92237 1.87094 2.71151 1.74226 1.83687 1.93676 1.90530 1.83606 1.81974 1.65070 1.69792 2.23997 1.82637 2.12335 1.85271 1.76286 1.91030 1.83015 1.92114 1.65007 1.82927 3.04847 3.10034 3.03103 2.91400 3.06761 3.09330 2.99561 3.14298 3.11524 3.20704 3.03132 3.21756 3.28634 3.13610 1.00590 -3.12106 -1.09131 1.06492 3.10293 -1.02403 0.34771 -1.57696 2.55955 0.63487 0.85543 -1.12726 -1.32804 2.97244 -1.69245 0.24580 2.71782 -1.62712 -1.80625 0.04226 0.06025 1.90876 -0.13876 1.78725 -2.06432 -0.13831 0.61888 -1.28546 -1.36954 3.00930 0.34914 2.36556 1.01072 -0.82922 -2.87651 0.90624 2.62220 -1.58551 -1.08214 0.63382 2.70929 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.001339 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.958769e-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 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 20 18 16 17 19 20 21 22 24 25 27 28 1.4053 1.4151 1.4062 1.4843 1.0403 1.0426 1.4875 1.4843 0.9837 1.7853 0.9653 0.9827 0.987 1.812 0.9779 0.9872 1.8477 1.7602 1.7485 0.9652 0.9807 1.8107 0.9722 0.9655 0.9712 0.9657 0.9657 0.9707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 15 9 9 14 13 13 13 19 19 21 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 20 15 17 17 14 19 19 19 21 22 21 22 22 24 25 25 27 28 28 109.3359 110.5968 108.5327 109.0313 110.9609 108.3798 114.9377 113.2702 107.0726 102.8781 104.2105 106.2018 101.5229 110.1385 107.1979 155.3762 99.8289 105.24 110.9784 109.1642 105.2046 104.2776 94.555 97.2866 128.3329 104.6622 121.6706 106.1551 101.0093 109.4841 104.8608 110.0929 94.5568 104.8076 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 5 16 10 10 12 18 5 5 16 10 10 12 6 7 8 11 14 15 19 6 7 8 11 14 15 12 10 23 26 18 16 20 12 10 23 26 18 16 9 19 1 1 3 1 4 9 19 1 1 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 174.6639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.6349 173.6652 166.9707 175.7669 177.2326 171.6177 180.0776 178.4948 183.7188 173.6841 184.3428 188.2942 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 13 13 15 15 17 17 6 15 12 12 12 9 9 9 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 12 12 13 13 13 18 18 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 23 23 23 23 13 13 20 20 20 20 20 20 20 20 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 8 17 24 25 24 25 20 20 19 21 22 13 21 22 13 21 57.6324 -178.8353 -62.5253 61.007 177.7886 -58.6791 19.9271 -90.3439 146.647 36.376 49.015 -64.5833 -76.0825 170.3192 -97.0075 14.0612 155.6902 -93.2411 -103.5305 2.3901 3.4022 109.3228 -7.9747 102.3768 -118.2968 -7.9452 35.4665 -73.6582 -78.4721 172.4032 19.9516 135.4774 57.9689 -47.468 -164.771 51.9382 150.2552 -90.8073 -61.996 36.321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0284460077 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4845,-1.274,-.2824;1.5999,-1.0524,-1.084;-.6767,-1.2322,-1.0651;.5711,-2.5091,.349;.4506,-.2147,.7721;.5287,.7596,.4104;-.4031,-.2533,1.4138;3.3294,1.5546,-1.0136;-2.5759,2.5297,1.5819;-1.5498,-.2823,2.2064;-2.0091,-1.1195,1.9642;.5742,2.1302,-.1097;-.2136,2.1631,-.6816;-2.1183,.4514,1.8593;1.3604,2.1782,-.7082;2.8097,2.1367,-1.6069;2.5926,1.5759,-2.3585;-2.9808,1.7506,1.1874;-2.6728,1.7616,.2603;-1.8979,1.6864,-1.3742;-1.7454,.7566,-1.5775;-2.3422,2.0483,-2.1481;4.0836,.4225,.1556;3.8831,-.4156,-.2746;3.4475,.4618,.8782;-2.6848,-2.6336,1.4038;-2.9286,-2.4244,.4958;-1.8973,-3.1801,1.3104; 0.000000 1.391316 0.000000 1.400993 2.283746 0.000000 1.389808 2.287713 2.277546 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2.300917 0.000000 1.406172 2.311411 2.297261 0.000000 1.484291 2.346073 2.389192 2.344497 0.000000 2.141842 2.633341 2.717811 3.284165 1.040316 0.000000 2.124318 3.276183 2.684769 2.615871 1.042551 1.675112 0.000000 4.306041 3.447124 5.013573 5.424941 3.950712 3.325556 4.883249 0.000000 5.301294 6.325842 4.848490 6.062781 4.440957 4.094512 3.789289 6.914645 0.000000 3.381833 4.671397 3.575728 3.532325 2.526139 2.993588 1.484300 6.272383 3.192824 0.000000 3.354301 4.733987 3.443654 3.185757 2.903348 3.568518 1.954228 6.822098 3.816459 0.982691 0.000000 3.443902 3.634316 3.662669 4.710901 2.525167 1.487507 2.956916 3.022109 3.899172 3.967729 4.683805 0.000000 3.500607 3.780499 3.328110 4.824505 2.867844 1.936501 3.195784 3.608837 3.543460 4.066650 4.691630 0.977869 0.000000 3.718573 4.983430 3.578155 4.110587 2.915582 3.110112 1.973945 6.409827 2.268422 0.986952 1.575114 3.780296 3.687023 0.000000 3.764180 3.573344 4.088841 5.072748 3.040428 2.048986 3.690782 2.147590 4.847643 4.847144 5.521376 0.987182 1.581645 4.731315 0.000000 4.739649 4.030108 5.233692 5.978504 4.279980 3.465977 5.118878 0.983730 6.582337 6.412549 7.034490 2.729487 3.225927 6.407633 1.748479 0.000000 4.997930 4.163991 5.312941 6.280155 4.783716 3.989942 5.651255 1.548711 6.976879 6.957291 7.512992 3.238032 3.483450 6.886846 2.279733 0.965198 0.000000 4.677358 5.786309 4.091975 5.370364 4.023124 3.827741 3.346350 6.833342 0.965327 2.743627 3.186395 3.895704 3.447602 1.760196 4.849636 6.590271 6.926381 0.000000 4.233079 5.203408 3.521842 5.121023 3.717324 3.381892 3.271254 6.184466 1.546005 3.103754 3.533606 3.307681 2.687756 2.216174 4.197612 5.900896 6.143772 0.980672 0.000000 3.696451 4.262388 2.811884 4.880091 3.580344 3.055747 3.641492 5.141702 3.228056 4.143724 4.487957 2.766774 1.847666 3.521221 3.349055 4.819524 4.827238 2.784596 1.810737 0.000000 2.902278 3.515200 1.872959 4.044779 3.102880 2.803595 3.252460 5.005486 3.756968 3.904061 4.088002 2.957017 2.194261 3.450463 3.483983 4.861361 4.856911 3.132764 2.261684 0.972232 0.000000 4.418688 4.848684 3.379056 5.592348 4.477888 3.947880 4.580742 5.651306 3.834888 5.045562 5.322228 3.529884 2.561020 4.377041 3.961800 5.252849 5.097308 3.418194 2.458995 0.965472 1.549101 0.000000 3.848382 2.825028 4.919475 4.591162 3.735490 3.576960 4.730499 1.785310 7.615138 6.186577 6.570723 3.985687 4.619553 6.573983 3.402121 2.764044 3.190260 7.391947 6.846022 5.947027 5.547701 6.557490 0.000000 2.917969 1.870393 4.012466 3.666073 3.012894 3.007193 4.035927 2.189262 7.092577 5.512362 5.806322 3.682903 4.207906 5.907911 3.269877 3.070724 3.421005 6.769254 6.222089 5.329745 4.821842 5.959252 0.971226 0.000000 4.086116 3.314017 5.292359 4.677630 3.707951 3.628707 4.606316 2.295643 7.598069 5.989772 6.420943 4.128620 4.895542 6.468291 3.661737 3.205173 3.828838 7.432338 6.996237 6.326803 5.961205 7.028701 0.965685 1.535225 0.000000 3.635228 4.958482 3.628873 2.869011 3.868849 4.734087 3.233597 7.736058 5.380464 2.774351 1.811954 6.012393 5.941128 3.268382 6.733149 8.083675 8.451803 4.594719 4.817290 5.454369 4.811889 6.149541 7.189623 6.315650 7.124248 0.000000 3.963064 5.272209 3.605503 3.343352 4.364919 5.134339 3.761342 8.144401 5.385762 3.270554 2.327656 6.306584 6.086039 3.509843 7.040575 8.429400 8.710225 4.515868 4.700978 5.305246 4.658667 5.884387 7.709920 6.800788 7.742327 0.965688 0.000000 2.840159 4.090452 2.996520 1.931932 3.314858 4.244203 2.913715 7.033309 5.618623 2.933304 2.122462 5.604405 5.571158 3.489223 6.224451 7.448501 7.783935 4.827542 4.871398 5.200318 4.452417 5.900181 6.387411 5.488116 6.374798 0.970672 1.534239 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0417,-1.221,.4958;-1.2653,-1.5535,.8908;.6663,-.4749,1.5232;.7949,-2.3827,.2501;-.0309,-.4356,-.7616;-.5994,.4336,-.7037;.905,-.1651,-1.1329;-3.906,.2448,-.4035;2.231,3.3807,-.9655;2.2514,.2513,-1.5986;2.8472,-.3816,-1.1401;-1.2936,1.7472,-.63;-.8875,2.1382,.169;2.3966,1.1274,-1.1678;-2.2522,1.6145,-.4352;-3.9478,1.2192,-.2745;-4.2467,1.3422,.635;2.4776,2.6822,-.3466;1.7477,2.6486,.3075;.404,2.3244,1.4771;.4923,1.3818,1.6983;.3405,2.793,2.3188;-3.6123,-1.4942,-.6804;-2.7555,-1.6104,-.2381;-3.4302,-1.645,-1.6167;3.5578,-1.7824,-.2368;3.9962,-1.4717,.5655;2.7003,-2.1226,.0649; 0.6541697 0.4179709 0.3128408 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 7.10662726e-01 1.92736023e+00 1.83707096e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000259763 0.006346492 0.005844409 0.007829300 0.001963137 -0.005792719 -0.008756425 0.003001618 -0.005250304 0.000091598 -0.009028351 0.005461179 0.000626790 0.001149000 0.000898126 -0.000360359 -0.005055246 0.000910635 0.003653451 -0.000363449 -0.003790126 0.001575996 -0.001291253 0.001561486 0.000474152 0.003078654 0.001942339 -0.002387307 -0.000021246 0.003570623 -0.000404351 -0.000017346 0.000369025 0.000488485 0.003260004 0.000975179 -0.002517551 0.000151808 -0.001196410 -0.000120833 -0.000487250 0.000408233 -0.000130621 0.000542691 -0.000124909 0.000466185 0.002994483 -0.000165327 -0.000629856 -0.001280008 -0.003168307 -0.002052963 -0.000953561 0.000796545 0.001058256 -0.000011759 -0.003252818 0.001314209 0.001549640 0.002889411 0.001516557 -0.005409658 -0.000593804 -0.001369780 0.001807263 -0.002041338 0.002259828 0.002262337 -0.000302358 -0.000923263 -0.003542206 -0.002291940 -0.002030741 0.000687951 0.003179758 -0.001630449 0.000608849 0.002548116 -0.001804866 0.000857131 -0.003542723 0.003504794 -0.002799725 0.000158019 0.009028351 0.002878885 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -936.555133267423 -936.555152776754 -0.000019509332 -936.555152699374 0.000000077380 -936.555153053941 -0.000000354567 -936.555153058130 -0.000000004189 -936.555153058696 -0.000000000566 -936.555153058730 -0.000000000034 -936.555153059 7 9.335095919719e+02 -4.071457281443e+03 1.275588621406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34269.800S Fri May 5 11:02:46 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.964978 -0.422479 -0.420306 -0.430746 -0.965844 0.571423 0.589064 0.397230 0.298504 -0.881486 0.441360 -0.881663 0.396603 0.459844 0.493946 -0.707221 0.303796 -0.684155 0.395156 -0.642629 0.309378 0.361739 -0.566793 0.295571 0.301835 -0.581111 0.300601 0.303408 -0.00000 -24.65937 -24.65766 -24.65655 -19.16178 -19.14099 -19.13356 -19.13289 -19.12775 -19.12696 -19.12616 -19.12544 -6.87571 -1.21508 -1.17257 -1.16919 -1.06305 -1.03185 -1.02635 -1.02450 -1.01790 -1.01364 -1.00504 -1.00301 -0.59873 -0.57785 -0.55794 -0.55170 -0.54511 -0.54091 -0.53544 -0.53341 -0.53163 -0.52458 -0.51303 -0.50340 -0.44368 -0.43805 -0.43326 -0.42775 -0.42132 -0.41266 -0.41183 -0.40704 -0.40008 -0.39488 -0.38681 -0.38469 -0.38193 -0.37324 -0.33931 -0.33423 -0.33143 -0.33032 -0.32637 -0.32542 -0.32284 -0.00566 0.01437 0.02196 0.03317 0.05570 0.06893 0.07376 0.08694 0.09541 0.10453 0.11841 0.12095 0.13047 0.13457 0.13972 0.14112 0.15125 0.15910 0.16094 0.16281 0.16582 0.17098 0.17349 0.18536 0.18658 0.19135 0.19444 0.20443 0.20755 0.21825 0.22376 0.22830 0.23443 0.23963 0.24438 0.24551 0.25154 0.26081 0.26578 0.26991 0.27958 0.28383 0.28551 0.28765 0.29036 0.29560 0.29891 0.30794 0.31011 0.31145 0.32521 0.33369 0.33803 0.35400 0.36507 0.37047 0.37776 0.40388 0.41468 0.41653 0.43040 0.44039 0.44727 0.46243 0.47241 0.49688 0.50239 0.51277 0.52318 0.52760 0.52992 0.53826 0.55719 0.56697 0.57719 0.58916 0.59063 0.59607 0.60763 0.61430 0.63169 0.64484 0.65626 0.67167 0.69278 0.71179 0.72680 0.78270 0.92366 0.92788 0.94042 0.95531 0.96384 0.97217 0.97456 0.98889 0.99469 1.00349 1.02032 1.02286 1.03211 1.03657 1.05767 1.06623 1.07553 1.08101 1.08552 1.09592 1.10405 1.10713 1.12150 1.12689 1.16641 1.17723 1.22706 1.23401 1.25453 1.26071 1.26510 1.27400 1.29020 1.30364 1.31221 1.31716 1.32177 1.33023 1.34474 1.35762 1.36135 1.36454 1.38513 1.38977 1.39555 1.40783 1.40944 1.42053 1.42342 1.43560 1.45217 1.45789 1.46966 1.48853 1.49633 1.51354 1.51816 1.56366 1.56693 1.57803 1.60672 1.60948 1.62633 1.63502 1.64284 1.65609 1.67528 1.68891 1.70735 1.72770 1.73441 1.74962 1.77479 1.79254 1.80814 1.83639 1.87496 1.99534 2.00799 2.00997 2.02573 2.02730 2.03689 2.04342 2.06771 2.09986 2.18385 2.20180 2.21973 2.26187 2.28195 2.29019 2.30399 2.31895 2.35843 2.36613 2.40356 2.41502 2.43555 2.45927 2.53992 2.59057 2.60399 2.61525 2.62715 2.68000 2.69463 2.69899 2.70754 2.73738 2.75397 2.78384 2.83368 2.84991 2.89582 2.93724 3.07668 3.08419 3.08996 3.09481 3.09747 3.10970 3.12564 3.13322 3.13794 3.15111 3.16516 3.17214 3.18007 3.20717 3.23996 3.28018 3.29642 3.30348 3.30635 3.31411 3.33215 3.33836 3.34896 3.45887 3.60056 3.67726 3.68631 3.69459 3.70289 3.72059 3.72673 3.76837 3.79007 3.80526 3.81267 3.82882 3.83181 3.83271 3.87448 3.88807 3.89040 3.90152 3.91145 3.91280 3.93124 3.94233 3.95043 3.96038 3.96956 4.08099 4.22961 4.24714 4.38290 4.63684 4.65163 4.98912 4.99894 5.00645 5.01011 5.02111 5.02924 5.03424 5.11839 5.34824 5.37025 5.38219 5.39539 5.40500 5.41493 5.46258 5.57240 5.61966 5.62952 5.64080 5.65453 5.66373 5.70504 5.71334 5.79314 6.32057 6.33251 6.38100 6.41127 6.42931 6.45362 6.50075 6.62423 6.66194 14.55284 49.87642 49.87829 49.88859 49.89790 49.91080 49.92062 49.95030 49.97847 66.83230 66.83516 66.84487 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.994417 -0.416812 -0.422194 -0.424561 -0.908858 0.576119 0.584749 0.413136 0.308360 -0.845161 0.424280 -0.856271 0.380388 0.437173 0.488486 -0.735778 0.313728 -0.708706 0.397671 -0.653533 0.308219 0.362637 -0.634020 0.324311 0.302702 -0.635685 0.310978 0.314223 -0.00000 -7.07527675e-02 2.30748479e+00 1.66724613e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1798 5.8650 4.2377 7.2380 -87.0605 -74.9943 -71.0590 2.5024 5.0552 11.2599 -9.3559 2.7103 6.6456 2.5024 5.0552 11.2599 21.3539 63.5268 30.4156 6.5068 1.8930 53.6352 -17.6430 18.2498 15.5202 -42.6390 -2642.0814 -1219.1750 -414.2874 -55.8932 15.2504 74.0294 27.9238 58.5906 76.9115 -747.9644 -433.1847 -212.6611 20.3443 -17.8521 38.4644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -936.5551531 3.424E-9 1.611E-5 0.3627857,-3.0502848,2.687499,-3.8352445,9.4919691,-3.6000444 C01 [X(B1F3H16O8)] -1.3196181 1.7186384 -1.8477261 -0.000013499 0.000008698 -0.000014293 0.000000329 -0.000008969 0.000021836 0.000021913 -0.000018327 0.000029701 0.000006359 -0.000001885 0.000032882 0.000000075 -0.000004362 0.000007552 0.000007292 0.000025574 -0.000011517 0.000006344 0.000016520 0.000002352 -0.000009395 0.000025575 -0.000019302 -0.000002837 0.000004511 -0.000020168 -0.000009153 0.000006570 0.000009045 0.000008317 0.000039852 0.000023221 -0.000006318 -0.000025024 -0.000003497 0.000004838 0.000009000 -0.000040263 0.000006684 0.000010317 -0.000005587 -0.000013581 0.000002316 -0.000019871 0.000002381 -0.000029137 -0.000032583 -0.000006133 -0.000013369 -0.000018971 -0.000007259 0.000012787 -0.000013743 -0.000002101 -0.000011333 -0.000002038 -0.000004735 -0.000024356 -0.000013641 -0.000002903 -0.000010793 -0.000001215 -0.000009330 -0.000033139 -0.000009658 0.000006653 -0.000002915 -0.000010659 -0.000003433 -0.000009967 0.000008359 -0.000003700 0.000017211 0.000002688 0.000010585 0.000002008 0.000024451 0.000005087 0.000006391 0.000035268 0.000007523 0.000006245 0.000039650 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2948,-1.2682,-.2541;1.4596,-1.2274,-1.0394;-.834,-1.0487,-1.0787;.1663,-2.5189,.3757;.3967,-.2238,.7956;.5323,.7442,.4395;-.4256,-.202,1.4361;3.4147,1.6109,-.9747;-3.0404,2.5383,1.3241;-1.6385,-.1625,2.2908;-2.0357,-1.05,2.1485;.5968,2.155,-.0278;-.1363,2.1802,-.6745;-2.2335,.4813,1.8374;1.4334,2.3091,-.5287;3.0282,2.4802,-1.2247;2.9871,2.4717,-2.189;-3.151,1.6695,.9182;-2.6817,1.7253,.0589;-1.704,1.5979,-1.4599;-1.4684,.6568,-1.5226;-2.0694,1.8412,-2.3198;3.926,-.0031,-.4082;3.0997,-.5042,-.5054;4.0877,.0258,.5434;-2.3522,-2.7829,1.7242;-3.0826,-2.8424,1.0953;-1.5513,-2.8776,1.184; Gaussian 16 GINC-CIBELES2-053 LAMSABHI Optimization 8h2O-BF3/ CONF145 water EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2948,-1.2682,-.2541;1.4596,-1.2274,-1.0394;-.834,-1.0487,-1.0787;.1663,-2.5189,.3757;.3967,-.2238,.7956;.5323,.7442,.4395;-.4256,-.202,1.4361;3.4147,1.6109,-.9747;-3.0404,2.5383,1.3241;-1.6385,-.1625,2.2908;-2.0357,-1.05,2.1485;.5968,2.155,-.0278;-.1363,2.1802,-.6745;-2.2335,.4813,1.8374;1.4334,2.3091,-.5287;3.0282,2.4802,-1.2247;2.9871,2.4717,-2.189;-3.151,1.6695,.9182;-2.6817,1.7253,.0589;-1.704,1.5979,-1.4599;-1.4684,.6568,-1.5226;-2.0694,1.8412,-2.3198;3.926,-.0031,-.4082;3.0997,-.5042,-.5054;4.0877,.0258,.5434;-2.3522,-2.7829,1.7242;-3.0826,-2.8424,1.0953;-1.5513,-2.8776,1.184; Optimization 8h2O-BF3/ CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CONF145/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 1 1 1 1 5 5 6 7 8 8 9 10 10 11 12 12 13 14 15 16 18 19 20 20 23 23 26 26 2 3 4 5 6 7 12 10 16 23 18 11 14 26 13 15 20 18 16 17 19 20 21 22 24 25 27 28 1.4053 1.4151 1.4062 1.4843 1.0403 1.0426 1.4875 1.4843 0.9837 1.7853 0.9653 0.9827 0.987 1.812 0.9779 0.9872 1.8477 1.7602 1.7485 0.9652 0.9807 1.8107 0.9722 0.9655 0.9712 0.9657 0.9657 0.9707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 11 6 6 13 12 8 8 15 9 9 14 13 13 13 19 19 21 8 8 24 11 11 27 1 1 1 1 1 1 5 5 5 10 10 10 12 12 12 13 16 16 16 18 18 18 20 20 20 20 20 20 23 23 23 26 26 26 3 4 5 4 5 5 6 7 7 11 14 14 13 15 15 20 15 17 17 14 19 19 19 21 22 21 22 22 24 25 25 27 28 28 109.3359 110.5968 108.5327 109.0313 110.9609 108.3798 114.9377 113.2702 107.0726 102.8781 104.2105 106.2018 101.5229 110.1385 107.1979 155.3762 99.8289 105.24 110.9784 109.1642 105.2046 104.2776 94.555 97.2866 128.3329 104.6622 121.6706 106.1551 101.0093 109.4841 104.8608 110.0929 94.5568 104.8076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 5 5 16 10 10 12 18 5 5 16 10 10 12 18 6 7 8 11 14 15 19 6 7 8 11 14 15 19 12 10 23 26 18 16 20 12 10 23 26 18 16 20 9 19 1 1 3 1 4 9 19 1 1 3 1 4 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 174.6639 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.6349 173.6652 166.9707 175.7669 177.2326 171.6177 180.0776 178.4948 183.7188 173.6841 184.3428 188.2942 179.6697 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 11 11 7 7 14 14 6 6 13 13 15 15 17 17 6 15 12 12 12 9 9 9 14 14 14 1 1 1 1 1 1 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 12 12 13 13 13 18 18 18 18 18 18 5 5 5 5 5 5 10 10 10 10 12 12 12 12 18 18 18 18 26 26 26 26 16 16 16 16 23 23 23 23 13 13 20 20 20 20 20 20 20 20 20 6 7 6 7 6 7 11 14 11 14 13 15 13 15 9 19 9 19 27 28 27 28 8 17 8 17 24 25 24 25 20 20 19 21 22 13 21 22 13 21 22 57.6324 -178.8353 -62.5253 61.007 177.7886 -58.6791 19.9271 -90.3439 146.647 36.376 49.015 -64.5833 -76.0825 170.3192 -97.0075 14.0612 155.6902 -93.2411 -103.5305 2.3901 3.4022 109.3228 -7.9747 102.3768 -118.2968 -7.9452 35.4665 -73.6582 -78.4721 172.4032 19.9516 135.4774 57.9689 -47.468 -164.771 51.9382 150.2552 -90.8073 -61.996 36.321 155.2584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00087 0.00096 0.00184 0.00280 0.00299 0.00393 0.00422 0.00486 0.00579 0.00662 0.00723 0.00785 0.00823 0.00867 0.00956 0.01010 0.01081 0.01089 0.01121 0.01237 0.01327 0.01390 0.01481 0.01605 0.01691 0.01868 0.01924 0.02003 0.02065 0.02192 0.02361 0.02436 0.02644 0.02842 0.02951 0.03124 0.03628 0.03854 0.04489 0.05034 0.05737 0.06001 0.06522 0.06659 0.06893 0.07447 0.07941 0.08146 0.09338 0.09869 0.10302 0.14822 0.17021 0.19753 0.23162 0.26791 0.28750 0.28816 0.33366 0.38762 0.41435 0.43875 0.44788 0.44835 0.46249 0.46436 0.47707 0.49001 0.49158 0.49641 0.49972 0.52584 0.52588 0.52640 0.52651 0.52663 0.95525 Angle between quadratic step and forces= 68.92 degrees. 1 2 3 0.00111487 0.00000216 0.00000000 0.00000233 0.00000030 0.00000030 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 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 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 2.65568 2.67407 2.65728 2.80490 1.96591 1.97014 2.81098 2.80492 1.85898 3.37375 1.82420 1.85702 1.86507 3.42410 1.84790 1.86550 3.49158 3.32629 3.30415 1.82396 1.85320 3.42180 1.83725 1.82448 1.83535 1.82488 1.82489 1.83430 1.90827 1.93028 1.89425 1.90296 1.93663 1.89158 2.00604 1.97694 1.86877 1.79556 1.81882 1.85357 1.77191 1.92228 1.87096 2.71183 1.74234 1.83679 1.93694 1.90527 1.83617 1.81999 1.65030 1.69797 2.23983 1.82670 2.12355 1.85276 1.76295 1.91086 1.83017 1.92148 1.65033 1.82924 3.04846 3.10031 3.03103 2.91419 3.06771 3.09329 2.99529 3.14295 3.11532 3.20650 3.03136 3.21739 3.28635 3.13583 1.00588 -3.12127 -1.09127 1.06477 3.10300 -1.02414 0.34779 -1.57680 2.55947 0.63488 0.85547 -1.12719 -1.32789 2.97263 -1.69310 0.24541 2.71731 -1.62736 -1.80695 0.04172 0.05938 1.90804 -0.13919 1.78681 -2.06467 -0.13867 0.61901 -1.28558 -1.36960 3.00900 0.34822 2.36453 1.01175 -0.82847 -2.87580 0.90649 2.62245 -1.58489 -1.08203 0.63392 2.70977 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00002 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 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00013 0.00005 0.00002 0.00027 -0.00025 -0.00091 0.00084 -0.00008 0.00075 -0.00000 -0.00010 -0.00002 0.00108 -0.00005 0.00000 0.00130 0.00017 -0.00004 -0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00006 -0.00005 -0.00004 0.00004 0.00000 -0.00001 0.00007 0.00005 0.00008 0.00007 -0.00007 -0.00001 0.00092 0.00027 0.00001 -0.00209 0.00009 0.00006 0.00027 -0.00011 0.00001 -0.00081 0.00051 -0.00038 0.00165 -0.00001 -0.00164 -0.00013 0.00041 -0.00123 -0.00008 -0.00049 -0.00024 0.00000 0.00019 0.00007 -0.00013 -0.00027 0.00019 -0.00029 0.00060 -0.00015 0.00002 0.00025 0.00003 0.00008 -0.00009 -0.00030 0.00026 0.00047 0.00022 0.00042 0.00018 0.00039 -0.00063 -0.00063 -0.00042 -0.00042 -0.00035 -0.00099 -0.00063 -0.00127 0.00090 0.00049 0.00080 0.00039 0.00109 0.00089 0.00097 0.00077 0.00092 0.00108 -0.00021 -0.00005 -0.00050 -0.00020 -0.00084 -0.00054 0.00197 0.00268 -0.00173 -0.00175 -0.00212 -0.00124 -0.00146 -0.00270 -0.00089 -0.00112 -0.00236 -0.00002 -0.00013 0.00005 0.00002 0.00027 -0.00025 -0.00091 0.00084 -0.00008 0.00075 -0.00000 -0.00010 -0.00002 0.00108 -0.00005 0.00000 0.00130 0.00017 -0.00004 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00006 -0.00005 -0.00004 0.00004 0.00000 -0.00001 0.00007 0.00005 0.00008 0.00007 -0.00007 -0.00001 0.00092 0.00027 0.00001 -0.00209 0.00009 0.00006 0.00027 -0.00011 0.00001 -0.00081 0.00051 -0.00038 0.00165 -0.00001 -0.00164 -0.00013 0.00041 -0.00123 -0.00008 -0.00049 -0.00024 0.00000 0.00019 0.00007 -0.00013 -0.00027 0.00019 -0.00029 0.00060 -0.00015 0.00002 0.00025 0.00003 0.00008 -0.00009 -0.00030 0.00026 0.00047 0.00022 0.00042 0.00018 0.00039 -0.00063 -0.00063 -0.00042 -0.00042 -0.00035 -0.00099 -0.00063 -0.00127 0.00090 0.00049 0.00080 0.00039 0.00109 0.00089 0.00097 0.00077 0.00092 0.00108 -0.00021 -0.00005 -0.00050 -0.00020 -0.00084 -0.00054 0.00197 0.00268 -0.00173 -0.00175 -0.00212 -0.00124 -0.00146 -0.00270 -0.00089 -0.00112 -0.00235 2.65566 2.67395 2.65733 2.80492 1.96618 1.96989 2.81007 2.80576 1.85890 3.37449 1.82420 1.85692 1.86505 3.42518 1.84786 1.86551 3.49289 3.32646 3.30410 1.82395 1.85322 3.42176 1.83724 1.82448 1.83537 1.82489 1.82488 1.83430 1.90833 1.93023 1.89422 1.90299 1.93663 1.89157 2.00611 1.97699 1.86885 1.79563 1.81875 1.85356 1.77283 1.92255 1.87097 2.70974 1.74243 1.83684 1.93721 1.90517 1.83618 1.81918 1.65081 1.69760 2.24148 1.82669 2.12191 1.85263 1.76336 1.90963 1.83009 1.92099 1.65009 1.82924 3.04865 3.10038 3.03090 2.91392 3.06790 3.09300 2.99590 3.14279 3.11534 3.20675 3.03139 3.21747 3.28626 3.13553 1.00614 -3.12080 -1.09106 1.06520 3.10317 -1.02376 0.34717 -1.57743 2.55905 0.63446 0.85513 -1.12818 -1.32852 2.97136 -1.69220 0.24591 2.71811 -1.62697 -1.80586 0.04260 0.06035 1.90882 -0.13827 1.78790 -2.06488 -0.13872 0.61851 -1.28578 -1.37043 3.00846 0.35019 2.36720 1.01001 -0.83023 -2.87792 0.90525 2.62099 -1.58759 -1.08293 0.63281 2.70742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000006 0.006289 0.001116 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.005939e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 925.8203099877 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0284659500 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.405326 0.000000 1.415059 2.300917 0.000000 1.406172 2.311411 2.297261 0.000000 1.484291 2.346073 2.389192 2.344497 0.000000 2.141842 2.633341 2.717811 3.284165 1.040316 0.000000 2.124318 3.276183 2.684769 2.615871 1.042551 1.675112 0.000000 4.306041 3.447124 5.013573 5.424941 3.950712 3.325556 4.883249 0.000000 5.301294 6.325842 4.848490 6.062781 4.440957 4.094512 3.789289 6.914645 0.000000 3.381833 4.671397 3.575728 3.532325 2.526139 2.993588 1.484300 6.272383 3.192824 0.000000 3.354301 4.733987 3.443654 3.185757 2.903348 3.568518 1.954228 6.822098 3.816459 0.982691 0.000000 3.443902 3.634316 3.662669 4.710901 2.525167 1.487507 2.956916 3.022109 3.899172 3.967729 4.683805 0.000000 3.500607 3.780499 3.328110 4.824505 2.867844 1.936501 3.195784 3.608837 3.543460 4.066650 4.691630 0.977869 0.000000 3.718573 4.983430 3.578155 4.110587 2.915582 3.110112 1.973945 6.409827 2.268422 0.986952 1.575114 3.780296 3.687023 0.000000 3.764180 3.573344 4.088841 5.072748 3.040428 2.048986 3.690782 2.147590 4.847643 4.847144 5.521376 0.987182 1.581645 4.731315 0.000000 4.739649 4.030108 5.233692 5.978504 4.279980 3.465977 5.118878 0.983730 6.582337 6.412549 7.034490 2.729487 3.225927 6.407633 1.748479 0.000000 4.997930 4.163991 5.312941 6.280155 4.783716 3.989942 5.651255 1.548711 6.976879 6.957291 7.512992 3.238032 3.483450 6.886846 2.279733 0.965198 0.000000 4.677358 5.786309 4.091975 5.370364 4.023124 3.827741 3.346350 6.833342 0.965327 2.743627 3.186395 3.895704 3.447602 1.760196 4.849636 6.590271 6.926381 0.000000 4.233079 5.203408 3.521842 5.121023 3.717324 3.381892 3.271254 6.184466 1.546005 3.103754 3.533606 3.307681 2.687756 2.216174 4.197612 5.900896 6.143772 0.980672 0.000000 3.696451 4.262388 2.811884 4.880091 3.580344 3.055747 3.641492 5.141702 3.228056 4.143724 4.487957 2.766774 1.847666 3.521221 3.349055 4.819524 4.827238 2.784596 1.810737 0.000000 2.902278 3.515200 1.872959 4.044779 3.102880 2.803595 3.252460 5.005486 3.756968 3.904061 4.088002 2.957017 2.194261 3.450463 3.483983 4.861361 4.856911 3.132764 2.261684 0.972232 0.000000 4.418688 4.848684 3.379056 5.592348 4.477888 3.947880 4.580742 5.651306 3.834888 5.045562 5.322228 3.529884 2.561020 4.377041 3.961800 5.252849 5.097308 3.418194 2.458995 0.965472 1.549101 0.000000 3.848382 2.825028 4.919475 4.591162 3.735490 3.576960 4.730499 1.785310 7.615138 6.186577 6.570723 3.985687 4.619553 6.573983 3.402121 2.764044 3.190260 7.391947 6.846022 5.947027 5.547701 6.557490 0.000000 2.917969 1.870393 4.012466 3.666073 3.012894 3.007193 4.035927 2.189262 7.092577 5.512362 5.806322 3.682903 4.207906 5.907911 3.269877 3.070724 3.421005 6.769254 6.222089 5.329745 4.821842 5.959252 0.971226 0.000000 4.086116 3.314017 5.292359 4.677630 3.707951 3.628707 4.606316 2.295643 7.598069 5.989772 6.420943 4.128620 4.895542 6.468291 3.661737 3.205173 3.828838 7.432338 6.996237 6.326803 5.961205 7.028701 0.965685 1.535225 0.000000 3.635228 4.958482 3.628873 2.869011 3.868849 4.734087 3.233597 7.736058 5.380464 2.774351 1.811954 6.012393 5.941128 3.268382 6.733149 8.083675 8.451803 4.594719 4.817290 5.454369 4.811889 6.149541 7.189623 6.315650 7.124248 0.000000 3.963064 5.272209 3.605503 3.343352 4.364919 5.134339 3.761342 8.144401 5.385762 3.270554 2.327656 6.306584 6.086039 3.509843 7.040575 8.429400 8.710225 4.515868 4.700978 5.305246 4.658667 5.884387 7.709920 6.800788 7.742327 0.965688 0.000000 2.840159 4.090452 2.996520 1.931932 3.314858 4.244203 2.913715 7.033309 5.618623 2.933304 2.122462 5.604405 5.571158 3.489223 6.224451 7.448501 7.783935 4.827542 4.871398 5.200318 4.452417 5.900181 6.387411 5.488116 6.374798 0.970672 1.534239 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0417,-1.221,.4958;-1.2653,-1.5535,.8908;.6663,-.4749,1.5232;.7949,-2.3827,.2501;-.0309,-.4356,-.7616;-.5994,.4336,-.7037;.905,-.1651,-1.1329;-3.906,.2448,-.4035;2.231,3.3807,-.9655;2.2514,.2513,-1.5986;2.8472,-.3816,-1.1401;-1.2936,1.7472,-.63;-.8875,2.1382,.169;2.3966,1.1274,-1.1678;-2.2522,1.6145,-.4352;-3.9478,1.2192,-.2745;-4.2467,1.3422,.635;2.4776,2.6822,-.3466;1.7477,2.6486,.3075;.404,2.3244,1.4771;.4923,1.3818,1.6983;.3405,2.793,2.3188;-3.6123,-1.4942,-.6804;-2.7555,-1.6104,-.2381;-3.4302,-1.645,-1.6167;3.5578,-1.7824,-.2368;3.9962,-1.4717,.5655;2.7003,-2.1226,.0649; 0.6541697 0.4179709 0.3128408 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555153058701 -936.555153059 1 9.335095999333e+02 -4.071457274348e+03 1.275588606350e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8723 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.96D-14 1.15D-09 XBig12= 3.95D+01 1.12D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.96D-14 1.15D-09 XBig12= 1.93D+00 1.45D-01. 84 vectors produced by pass 2 Test12= 1.96D-14 1.15D-09 XBig12= 2.41D-02 1.78D-02. 84 vectors produced by pass 3 Test12= 1.96D-14 1.15D-09 XBig12= 9.15D-05 9.07D-04. 84 vectors produced by pass 4 Test12= 1.96D-14 1.15D-09 XBig12= 1.67D-07 3.50D-05. 58 vectors produced by pass 5 Test12= 1.96D-14 1.15D-09 XBig12= 2.14D-10 1.01D-06. 6 vectors produced by pass 6 Test12= 1.96D-14 1.15D-09 XBig12= 1.73D-13 3.21D-08. 3 vectors produced by pass 7 Test12= 1.96D-14 1.15D-09 XBig12= 2.36D-16 2.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 487 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.860 -1.178 105.698 -1.046 1.211 98.065 100.129 -0.974 98.786 -0.847 1.606 94.275 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7138.200S Fri May 5 11:17:39 2023 -24.65937 -24.65766 -24.65655 -19.16178 -19.14099 -19.13356 -19.13289 -19.12775 -19.12696 -19.12616 -19.12544 -6.87571 -1.21508 -1.17257 -1.16919 -1.06305 -1.03185 -1.02635 -1.02450 -1.01790 -1.01364 -1.00504 -1.00301 -0.59873 -0.57785 -0.55794 -0.55170 -0.54511 -0.54091 -0.53544 -0.53341 -0.53163 -0.52458 -0.51303 -0.50340 -0.44368 -0.43805 -0.43326 -0.42775 -0.42132 -0.41266 -0.41183 -0.40704 -0.40008 -0.39488 -0.38681 -0.38469 -0.38193 -0.37324 -0.33931 -0.33423 -0.33143 -0.33032 -0.32637 -0.32542 -0.32284 -0.00566 0.01437 0.02196 0.03317 0.05570 0.06893 0.07376 0.08694 0.09541 0.10453 0.11841 0.12095 0.13047 0.13457 0.13972 0.14112 0.15125 0.15910 0.16094 0.16281 0.16582 0.17098 0.17349 0.18536 0.18658 0.19135 0.19444 0.20443 0.20755 0.21825 0.22376 0.22830 0.23443 0.23963 0.24438 0.24551 0.25154 0.26081 0.26578 0.26991 0.27958 0.28383 0.28551 0.28765 0.29036 0.29560 0.29891 0.30794 0.31011 0.31145 0.32521 0.33369 0.33803 0.35400 0.36507 0.37047 0.37776 0.40388 0.41468 0.41653 0.43040 0.44039 0.44727 0.46243 0.47241 0.49688 0.50239 0.51277 0.52318 0.52760 0.52992 0.53826 0.55719 0.56697 0.57719 0.58916 0.59063 0.59607 0.60763 0.61430 0.63169 0.64484 0.65626 0.67167 0.69278 0.71179 0.72680 0.78270 0.92366 0.92788 0.94042 0.95531 0.96384 0.97217 0.97456 0.98889 0.99469 1.00349 1.02032 1.02286 1.03211 1.03657 1.05767 1.06623 1.07553 1.08101 1.08552 1.09592 1.10405 1.10713 1.12150 1.12689 1.16641 1.17723 1.22706 1.23401 1.25453 1.26071 1.26510 1.27400 1.29020 1.30364 1.31221 1.31716 1.32177 1.33023 1.34474 1.35762 1.36135 1.36454 1.38513 1.38977 1.39555 1.40783 1.40944 1.42053 1.42342 1.43560 1.45217 1.45789 1.46966 1.48853 1.49633 1.51354 1.51816 1.56366 1.56693 1.57803 1.60672 1.60948 1.62633 1.63502 1.64284 1.65609 1.67528 1.68891 1.70735 1.72770 1.73441 1.74962 1.77479 1.79254 1.80814 1.83639 1.87496 1.99534 2.00799 2.00997 2.02573 2.02730 2.03689 2.04342 2.06771 2.09986 2.18385 2.20180 2.21973 2.26187 2.28195 2.29019 2.30399 2.31895 2.35843 2.36613 2.40356 2.41502 2.43555 2.45927 2.53992 2.59057 2.60399 2.61525 2.62715 2.68000 2.69463 2.69899 2.70754 2.73738 2.75397 2.78384 2.83368 2.84991 2.89582 2.93724 3.07668 3.08419 3.08996 3.09481 3.09747 3.10970 3.12564 3.13322 3.13794 3.15111 3.16516 3.17214 3.18007 3.20717 3.23996 3.28018 3.29642 3.30348 3.30635 3.31411 3.33215 3.33836 3.34896 3.45887 3.60056 3.67726 3.68631 3.69459 3.70289 3.72058 3.72673 3.76837 3.79007 3.80526 3.81267 3.82882 3.83181 3.83271 3.87448 3.88807 3.89040 3.90152 3.91145 3.91280 3.93124 3.94233 3.95043 3.96038 3.96956 4.08099 4.22961 4.24714 4.38290 4.63684 4.65163 4.98912 4.99894 5.00645 5.01011 5.02111 5.02924 5.03424 5.11839 5.34824 5.37025 5.38219 5.39539 5.40500 5.41493 5.46258 5.57240 5.61966 5.62952 5.64080 5.65453 5.66373 5.70504 5.71334 5.79314 6.32057 6.33251 6.38100 6.41127 6.42931 6.45362 6.50075 6.62423 6.66194 14.55284 49.87642 49.87829 49.88859 49.89790 49.91080 49.92062 49.95030 49.97847 66.83230 66.83516 66.84487 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.994417 -0.416812 -0.422194 -0.424561 -0.908858 0.576119 0.584749 0.413137 0.308360 -0.845161 0.424280 -0.856271 0.380388 0.437173 0.488486 -0.735778 0.313728 -0.708706 0.397671 -0.653533 0.308219 0.362637 -0.634020 0.324311 0.302702 -0.635685 0.310978 0.314223 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 23 26 B F F F O O O O O O O O 0.994417 -0.416812 -0.422194 -0.424561 0.252010 0.016292 0.012603 -0.008914 -0.002675 0.017323 -0.007006 -0.010484 -0.00000 -7.07528376e-02 2.30748492e+00 1.66724624e+00 1.07859744e+02 -1.17835447e+00 1.05698387e+02 -1.04567144e+00 1.21081826e+00 9.80646143e+01 -0.0009 0.0005 0.0013 9.7515 16.4521 17.9643 27.7173 30.6651 39.1226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6387 30.2753 38.9897 47.4598 57.6927 60.8233 64.0470 81.9967 103.7858 108.7678 131.0645 155.1928 158.5500 173.2384 194.2271 199.5870 216.9590 228.5792 233.2221 235.3371 242.0157 255.5213 264.4251 274.4722 278.2210 295.8706 308.9464 354.2510 360.9431 369.7662 377.0843 404.2481 458.4167 477.6904 478.8956 492.6778 511.6719 521.2683 535.6845 609.0018 638.2047 665.2860 716.5885 723.1359 743.8115 811.8327 819.9304 863.4514 956.9121 989.4325 1009.4894 1099.1241 1233.0895 1341.4448 1593.9225 1596.6160 1599.6759 1610.9596 1618.7173 1626.3900 1645.2570 1750.1481 2240.2022 2457.9607 3336.5017 3355.4112 3426.8672 3452.3288 3494.6324 3551.4975 3683.5192 3701.5168 3709.3711 3826.6017 3828.2902 3832.7920 3833.6906 3835.4789 5.1802 6.5241 6.1602 7.8664 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-0.000009961 0.000008364 -0.000003704 0.000017209 0.000002677 0.000010594 0.000002017 0.000024430 0.000005099 0.000006387 0.000035277 0.000007499 0.000006241 0.000039663 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2948,-1.2682,-.2541;1.4596,-1.2274,-1.0394;-.834,-1.0487,-1.0787;.1663,-2.5189,.3757;.3967,-.2238,.7956;.5323,.7442,.4395;-.4256,-.202,1.4361;3.4147,1.6109,-.9747;-3.0404,2.5383,1.3241;-1.6385,-.1625,2.2908;-2.0357,-1.05,2.1485;.5968,2.155,-.0278;-.1363,2.1802,-.6745;-2.2335,.4813,1.8374;1.4334,2.3091,-.5287;3.0282,2.4802,-1.2247;2.9871,2.4717,-2.189;-3.151,1.6695,.9182;-2.6817,1.7253,.0589;-1.704,1.5979,-1.4599;-1.4684,.6568,-1.5226;-2.0694,1.8412,-2.3198;3.926,-.0031,-.4082;3.0997,-.5042,-.5054;4.0877,.0258,.5434;-2.3522,-2.7829,1.7242;-3.0826,-2.8424,1.0953;-1.5513,-2.8776,1.184; Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2948,-1.2682,-.2541;1.4596,-1.2274,-1.0394;-.834,-1.0487,-1.0787;.1663,-2.5189,.3757;.3967,-.2238,.7956;.5323,.7442,.4395;-.4256,-.202,1.4361;3.4147,1.6109,-.9747;-3.0404,2.5383,1.3241;-1.6385,-.1625,2.2908;-2.0357,-1.05,2.1485;.5968,2.155,-.0278;-.1363,2.1802,-.6745;-2.2335,.4813,1.8374;1.4334,2.3091,-.5287;3.0282,2.4802,-1.2247;2.9871,2.4717,-2.189;-3.151,1.6695,.9182;-2.6817,1.7253,.0589;-1.704,1.5979,-1.4599;-1.4684,.6568,-1.5226;-2.0694,1.8412,-2.3198;3.926,-.0031,-.4082;3.0997,-.5042,-.5054;4.0877,.0258,.5434;-2.3522,-2.7829,1.7242;-3.0826,-2.8424,1.0953;-1.5513,-2.8776,1.184; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 8h2O-BF3/ CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 925.8203099877 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0284659500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405326 0.000000 1.415059 2.300917 0.000000 1.406172 2.311411 2.297261 0.000000 1.484291 2.346073 2.389192 2.344497 0.000000 2.141842 2.633341 2.717811 3.284165 1.040316 0.000000 2.124318 3.276183 2.684769 2.615871 1.042551 1.675112 0.000000 4.306041 3.447124 5.013573 5.424941 3.950712 3.325556 4.883249 0.000000 5.301294 6.325842 4.848490 6.062781 4.440957 4.094512 3.789289 6.914645 0.000000 3.381833 4.671397 3.575728 3.532325 2.526139 2.993588 1.484300 6.272383 3.192824 0.000000 3.354301 4.733987 3.443654 3.185757 2.903348 3.568518 1.954228 6.822098 3.816459 0.982691 0.000000 3.443902 3.634316 3.662669 4.710901 2.525167 1.487507 2.956916 3.022109 3.899172 3.967729 4.683805 0.000000 3.500607 3.780499 3.328110 4.824505 2.867844 1.936501 3.195784 3.608837 3.543460 4.066650 4.691630 0.977869 0.000000 3.718573 4.983430 3.578155 4.110587 2.915582 3.110112 1.973945 6.409827 2.268422 0.986952 1.575114 3.780296 3.687023 0.000000 3.764180 3.573344 4.088841 5.072748 3.040428 2.048986 3.690782 2.147590 4.847643 4.847144 5.521376 0.987182 1.581645 4.731315 0.000000 4.739649 4.030108 5.233692 5.978504 4.279980 3.465977 5.118878 0.983730 6.582337 6.412549 7.034490 2.729487 3.225927 6.407633 1.748479 0.000000 4.997930 4.163991 5.312941 6.280155 4.783716 3.989942 5.651255 1.548711 6.976879 6.957291 7.512992 3.238032 3.483450 6.886846 2.279733 0.965198 0.000000 4.677358 5.786309 4.091975 5.370364 4.023124 3.827741 3.346350 6.833342 0.965327 2.743627 3.186395 3.895704 3.447602 1.760196 4.849636 6.590271 6.926381 0.000000 4.233079 5.203408 3.521842 5.121023 3.717324 3.381892 3.271254 6.184466 1.546005 3.103754 3.533606 3.307681 2.687756 2.216174 4.197612 5.900896 6.143772 0.980672 0.000000 3.696451 4.262388 2.811884 4.880091 3.580344 3.055747 3.641492 5.141702 3.228056 4.143724 4.487957 2.766774 1.847666 3.521221 3.349055 4.819524 4.827238 2.784596 1.810737 0.000000 2.902278 3.515200 1.872959 4.044779 3.102880 2.803595 3.252460 5.005486 3.756968 3.904061 4.088002 2.957017 2.194261 3.450463 3.483983 4.861361 4.856911 3.132764 2.261684 0.972232 0.000000 4.418688 4.848684 3.379056 5.592348 4.477888 3.947880 4.580742 5.651306 3.834888 5.045562 5.322228 3.529884 2.561020 4.377041 3.961800 5.252849 5.097308 3.418194 2.458995 0.965472 1.549101 0.000000 3.848382 2.825028 4.919475 4.591162 3.735490 3.576960 4.730499 1.785310 7.615138 6.186577 6.570723 3.985687 4.619553 6.573983 3.402121 2.764044 3.190260 7.391947 6.846022 5.947027 5.547701 6.557490 0.000000 2.917969 1.870393 4.012466 3.666073 3.012894 3.007193 4.035927 2.189262 7.092577 5.512362 5.806322 3.682903 4.207906 5.907911 3.269877 3.070724 3.421005 6.769254 6.222089 5.329745 4.821842 5.959252 0.971226 0.000000 4.086116 3.314017 5.292359 4.677630 3.707951 3.628707 4.606316 2.295643 7.598069 5.989772 6.420943 4.128620 4.895542 6.468291 3.661737 3.205173 3.828838 7.432338 6.996237 6.326803 5.961205 7.028701 0.965685 1.535225 0.000000 3.635228 4.958482 3.628873 2.869011 3.868849 4.734087 3.233597 7.736058 5.380464 2.774351 1.811954 6.012393 5.941128 3.268382 6.733149 8.083675 8.451803 4.594719 4.817290 5.454369 4.811889 6.149541 7.189623 6.315650 7.124248 0.000000 3.963064 5.272209 3.605503 3.343352 4.364919 5.134339 3.761342 8.144401 5.385762 3.270554 2.327656 6.306584 6.086039 3.509843 7.040575 8.429400 8.710225 4.515868 4.700978 5.305246 4.658667 5.884387 7.709920 6.800788 7.742327 0.965688 0.000000 2.840159 4.090452 2.996520 1.931932 3.314858 4.244203 2.913715 7.033309 5.618623 2.933304 2.122462 5.604405 5.571158 3.489223 6.224451 7.448501 7.783935 4.827542 4.871398 5.200318 4.452417 5.900181 6.387411 5.488116 6.374798 0.970672 1.534239 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0417,-1.221,.4958;-1.2653,-1.5535,.8908;.6663,-.4749,1.5232;.7949,-2.3827,.2501;-.0309,-.4356,-.7616;-.5994,.4336,-.7037;.905,-.1651,-1.1329;-3.906,.2448,-.4035;2.231,3.3807,-.9655;2.2514,.2513,-1.5986;2.8472,-.3816,-1.1401;-1.2936,1.7472,-.63;-.8875,2.1382,.169;2.3966,1.1274,-1.1678;-2.2522,1.6145,-.4352;-3.9478,1.2192,-.2745;-4.2467,1.3422,.635;2.4776,2.6822,-.3466;1.7477,2.6486,.3075;.404,2.3244,1.4771;.4923,1.3818,1.6983;.3405,2.793,2.3188;-3.6123,-1.4942,-.6804;-2.7555,-1.6104,-.2381;-3.4302,-1.645,-1.6167;3.5578,-1.7824,-.2368;3.9962,-1.4717,.5655;2.7003,-2.1226,.0649; 0.6541697 0.4179709 0.3128408 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555153058732 -936.555153059 1 9.335095895489e+02 -4.071457272461e+03 1.275588614847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT98.400S Fri May 5 11:17:52 2023 -24.65937 -24.65766 -24.65655 -19.16178 -19.14099 -19.13356 -19.13289 -19.12775 -19.12696 -19.12616 -19.12544 -6.87571 -1.21508 -1.17257 -1.16919 -1.06305 -1.03185 -1.02635 -1.02450 -1.01790 -1.01364 -1.00504 -1.00301 -0.59873 -0.57785 -0.55794 -0.55170 -0.54511 -0.54091 -0.53544 -0.53341 -0.53163 -0.52458 -0.51303 -0.50340 -0.44368 -0.43805 -0.43326 -0.42775 -0.42132 -0.41266 -0.41183 -0.40704 -0.40008 -0.39488 -0.38681 -0.38469 -0.38193 -0.37324 -0.33931 -0.33423 -0.33143 -0.33032 -0.32637 -0.32542 -0.32284 -0.00566 0.01437 0.02196 0.03317 0.05570 0.06893 0.07376 0.08694 0.09541 0.10453 0.11841 0.12095 0.13047 0.13457 0.13972 0.14112 0.15125 0.15910 0.16094 0.16281 0.16582 0.17098 0.17349 0.18536 0.18658 0.19135 0.19444 0.20443 0.20755 0.21825 0.22376 0.22830 0.23443 0.23963 0.24438 0.24551 0.25154 0.26081 0.26578 0.26991 0.27958 0.28383 0.28551 0.28765 0.29036 0.29560 0.29891 0.30794 0.31011 0.31145 0.32521 0.33369 0.33803 0.35400 0.36507 0.37047 0.37776 0.40388 0.41468 0.41653 0.43040 0.44039 0.44727 0.46243 0.47241 0.49688 0.50239 0.51277 0.52318 0.52760 0.52992 0.53826 0.55719 0.56697 0.57719 0.58916 0.59063 0.59607 0.60763 0.61430 0.63169 0.64484 0.65626 0.67167 0.69278 0.71179 0.72680 0.78270 0.92366 0.92788 0.94042 0.95531 0.96384 0.97217 0.97456 0.98889 0.99469 1.00349 1.02032 1.02286 1.03211 1.03657 1.05767 1.06623 1.07553 1.08101 1.08552 1.09592 1.10405 1.10713 1.12150 1.12689 1.16641 1.17723 1.22706 1.23401 1.25453 1.26071 1.26510 1.27400 1.29020 1.30364 1.31221 1.31716 1.32177 1.33023 1.34474 1.35762 1.36135 1.36454 1.38513 1.38977 1.39555 1.40783 1.40944 1.42053 1.42342 1.43560 1.45217 1.45789 1.46966 1.48853 1.49633 1.51354 1.51816 1.56366 1.56693 1.57803 1.60672 1.60948 1.62633 1.63502 1.64284 1.65609 1.67528 1.68891 1.70735 1.72770 1.73441 1.74962 1.77479 1.79254 1.80814 1.83639 1.87496 1.99534 2.00799 2.00997 2.02573 2.02730 2.03689 2.04342 2.06771 2.09986 2.18385 2.20180 2.21973 2.26187 2.28195 2.29019 2.30399 2.31895 2.35843 2.36613 2.40356 2.41502 2.43555 2.45927 2.53992 2.59057 2.60399 2.61525 2.62715 2.68000 2.69463 2.69899 2.70754 2.73738 2.75397 2.78384 2.83368 2.84991 2.89582 2.93724 3.07668 3.08419 3.08996 3.09481 3.09747 3.10970 3.12565 3.13322 3.13794 3.15111 3.16516 3.17214 3.18007 3.20717 3.23996 3.28018 3.29642 3.30348 3.30635 3.31411 3.33215 3.33836 3.34896 3.45887 3.60056 3.67726 3.68631 3.69459 3.70289 3.72059 3.72673 3.76837 3.79007 3.80526 3.81267 3.82882 3.83181 3.83271 3.87448 3.88807 3.89040 3.90152 3.91145 3.91280 3.93124 3.94233 3.95043 3.96038 3.96956 4.08099 4.22961 4.24714 4.38290 4.63684 4.65163 4.98912 4.99894 5.00645 5.01011 5.02111 5.02924 5.03424 5.11839 5.34824 5.37025 5.38219 5.39539 5.40500 5.41493 5.46258 5.57240 5.61966 5.62952 5.64080 5.65453 5.66373 5.70504 5.71334 5.79314 6.32057 6.33251 6.38100 6.41127 6.42931 6.45362 6.50075 6.62423 6.66194 14.55284 49.87642 49.87829 49.88859 49.89790 49.91080 49.92062 49.95030 49.97847 66.83230 66.83516 66.84487 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.994417 -0.416812 -0.422194 -0.424561 -0.908857 0.576119 0.584749 0.413136 0.308360 -0.845162 0.424280 -0.856271 0.380388 0.437173 0.488486 -0.735778 0.313728 -0.708706 0.397671 -0.653533 0.308219 0.362637 -0.634020 0.324311 0.302702 -0.635685 0.310978 0.314223 -0.00000 -0.1798 5.8650 4.2377 7.2380 -87.0605 -74.9943 -71.0590 2.5024 5.0552 11.2599 -9.3559 2.7103 6.6456 2.5024 5.0552 11.2599 21.3539 63.5268 30.4156 6.5068 1.8930 53.6352 -17.6430 18.2498 15.5202 -42.6390 -2642.0814 -1219.1750 -414.2874 -55.8932 15.2504 74.0294 27.9238 58.5906 76.9115 -747.9644 -433.1847 -212.6611 20.3443 -17.8521 38.4644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-053 LAMSABHI 05-May-2023 0 Wavefunction 8h2O-BF3/ CONF145 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5551531 RMSD=1.961e-09 Dipole=-1.3196178,1.7186383,-1.847726 Quadrupole=0.3627862,-3.050284,2.6874977,-3.8352444,9.4919693,-3.6000445 PG=C01 [X(B1F3H16O8)] 0 0.2948037509 -1.2682059601 -0.2541426482 0 1.4595802825 -1.2274431788 -1.0393658687 0 -0.8340455365 -1.0486957103 -1.0787074917 0 0.1663345325 -2.5188537684 0.3756945405 0 0.3967168706 -0.2237999134 0.7955944756 0 0.5322922936 0.7442336471 0.4395231322 0 -0.4255980752 -0.2019688222 1.4360900549 0 3.4147000627 1.6108636532 -0.9746914153 0 -3.0403616252 2.5383184121 1.3240729751 0 -1.6384945375 -0.1624964619 2.2907651057 0 -2.0356507399 -1.0500272656 2.14850451 0 0.5968128604 2.1549531889 -0.0277916079 0 -0.1362683801 2.1802372273 -0.6744595805 0 -2.2334969474 0.4813326268 1.8374106301 0 1.4333656636 2.309129595 -0.5287288166 0 3.0281893146 2.4802345243 -1.2247464918 0 2.9871165142 2.4717083225 -2.189032832 0 -3.1509663689 1.6694603738 0.9182307339 0 -2.6817030073 1.7253451199 0.0589361471 0 -1.704045256 1.5979096439 -1.4598509689 0 -1.4683734119 0.6567621095 -1.5225751068 0 -2.0693618594 1.841246384 -2.31977353 0 3.9260378787 -0.0031164933 -0.4081823047 0 3.0997436402 -0.5041838341 -0.5053894367 0 4.0876535062 0.0258155419 0.5434430604 0 -2.3521931127 -2.7829313254 1.7242150631 0 -3.082585763 -2.842416707 1.0952944711 0 -1.5513169132 -2.8775884204 1.1839914806 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2948,-1.2682,-.2541;1.4596,-1.2274,-1.0394;-.834,-1.0487,-1.0787;.1663,-2.5189,.3757;.3967,-.2238,.7956;.5323,.7442,.4395;-.4256,-.202,1.4361;3.4147,1.6109,-.9747;-3.0404,2.5383,1.3241;-1.6385,-.1625,2.2908;-2.0357,-1.05,2.1485;.5968,2.155,-.0278;-.1363,2.1802,-.6745;-2.2335,.4813,1.8374;1.4334,2.3091,-.5287;3.0282,2.4802,-1.2247;2.9871,2.4717,-2.189;-3.151,1.6695,.9182;-2.6817,1.7253,.0589;-1.704,1.5979,-1.4599;-1.4684,.6568,-1.5226;-2.0694,1.8412,-2.3198;3.926,-.0031,-.4082;3.0997,-.5042,-.5054;4.0877,.0258,.5434;-2.3522,-2.7829,1.7242;-3.0826,-2.8424,1.0953;-1.5513,-2.8776,1.184; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 8h2O-BF3/ CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 372 A 360 A 360 560 372 56 56 925.8203099877 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0284659500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405326 0.000000 1.415059 2.300917 0.000000 1.406172 2.311411 2.297261 0.000000 1.484291 2.346073 2.389192 2.344497 0.000000 2.141842 2.633341 2.717811 3.284165 1.040316 0.000000 2.124318 3.276183 2.684769 2.615871 1.042551 1.675112 0.000000 4.306041 3.447124 5.013573 5.424941 3.950712 3.325556 4.883249 0.000000 5.301294 6.325842 4.848490 6.062781 4.440957 4.094512 3.789289 6.914645 0.000000 3.381833 4.671397 3.575728 3.532325 2.526139 2.993588 1.484300 6.272383 3.192824 0.000000 3.354301 4.733987 3.443654 3.185757 2.903348 3.568518 1.954228 6.822098 3.816459 0.982691 0.000000 3.443902 3.634316 3.662669 4.710901 2.525167 1.487507 2.956916 3.022109 3.899172 3.967729 4.683805 0.000000 3.500607 3.780499 3.328110 4.824505 2.867844 1.936501 3.195784 3.608837 3.543460 4.066650 4.691630 0.977869 0.000000 3.718573 4.983430 3.578155 4.110587 2.915582 3.110112 1.973945 6.409827 2.268422 0.986952 1.575114 3.780296 3.687023 0.000000 3.764180 3.573344 4.088841 5.072748 3.040428 2.048986 3.690782 2.147590 4.847643 4.847144 5.521376 0.987182 1.581645 4.731315 0.000000 4.739649 4.030108 5.233692 5.978504 4.279980 3.465977 5.118878 0.983730 6.582337 6.412549 7.034490 2.729487 3.225927 6.407633 1.748479 0.000000 4.997930 4.163991 5.312941 6.280155 4.783716 3.989942 5.651255 1.548711 6.976879 6.957291 7.512992 3.238032 3.483450 6.886846 2.279733 0.965198 0.000000 4.677358 5.786309 4.091975 5.370364 4.023124 3.827741 3.346350 6.833342 0.965327 2.743627 3.186395 3.895704 3.447602 1.760196 4.849636 6.590271 6.926381 0.000000 4.233079 5.203408 3.521842 5.121023 3.717324 3.381892 3.271254 6.184466 1.546005 3.103754 3.533606 3.307681 2.687756 2.216174 4.197612 5.900896 6.143772 0.980672 0.000000 3.696451 4.262388 2.811884 4.880091 3.580344 3.055747 3.641492 5.141702 3.228056 4.143724 4.487957 2.766774 1.847666 3.521221 3.349055 4.819524 4.827238 2.784596 1.810737 0.000000 2.902278 3.515200 1.872959 4.044779 3.102880 2.803595 3.252460 5.005486 3.756968 3.904061 4.088002 2.957017 2.194261 3.450463 3.483983 4.861361 4.856911 3.132764 2.261684 0.972232 0.000000 4.418688 4.848684 3.379056 5.592348 4.477888 3.947880 4.580742 5.651306 3.834888 5.045562 5.322228 3.529884 2.561020 4.377041 3.961800 5.252849 5.097308 3.418194 2.458995 0.965472 1.549101 0.000000 3.848382 2.825028 4.919475 4.591162 3.735490 3.576960 4.730499 1.785310 7.615138 6.186577 6.570723 3.985687 4.619553 6.573983 3.402121 2.764044 3.190260 7.391947 6.846022 5.947027 5.547701 6.557490 0.000000 2.917969 1.870393 4.012466 3.666073 3.012894 3.007193 4.035927 2.189262 7.092577 5.512362 5.806322 3.682903 4.207906 5.907911 3.269877 3.070724 3.421005 6.769254 6.222089 5.329745 4.821842 5.959252 0.971226 0.000000 4.086116 3.314017 5.292359 4.677630 3.707951 3.628707 4.606316 2.295643 7.598069 5.989772 6.420943 4.128620 4.895542 6.468291 3.661737 3.205173 3.828838 7.432338 6.996237 6.326803 5.961205 7.028701 0.965685 1.535225 0.000000 3.635228 4.958482 3.628873 2.869011 3.868849 4.734087 3.233597 7.736058 5.380464 2.774351 1.811954 6.012393 5.941128 3.268382 6.733149 8.083675 8.451803 4.594719 4.817290 5.454369 4.811889 6.149541 7.189623 6.315650 7.124248 0.000000 3.963064 5.272209 3.605503 3.343352 4.364919 5.134339 3.761342 8.144401 5.385762 3.270554 2.327656 6.306584 6.086039 3.509843 7.040575 8.429400 8.710225 4.515868 4.700978 5.305246 4.658667 5.884387 7.709920 6.800788 7.742327 0.965688 0.000000 2.840159 4.090452 2.996520 1.931932 3.314858 4.244203 2.913715 7.033309 5.618623 2.933304 2.122462 5.604405 5.571158 3.489223 6.224451 7.448501 7.783935 4.827542 4.871398 5.200318 4.452417 5.900181 6.387411 5.488116 6.374798 0.970672 1.534239 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0417,-1.221,.4958;-1.2653,-1.5535,.8908;.6663,-.4749,1.5232;.7949,-2.3827,.2501;-.0309,-.4356,-.7616;-.5994,.4336,-.7037;.905,-.1651,-1.1329;-3.906,.2448,-.4035;2.231,3.3807,-.9655;2.2514,.2513,-1.5986;2.8472,-.3816,-1.1401;-1.2936,1.7472,-.63;-.8875,2.1382,.169;2.3966,1.1274,-1.1678;-2.2522,1.6145,-.4352;-3.9478,1.2192,-.2745;-4.2467,1.3422,.635;2.4776,2.6822,-.3466;1.7477,2.6486,.3075;.404,2.3244,1.4771;.4923,1.3818,1.6983;.3405,2.793,2.3188;-3.6123,-1.4942,-.6804;-2.7555,-1.6104,-.2381;-3.4302,-1.645,-1.6167;3.5578,-1.7824,-.2368;3.9962,-1.4717,.5655;2.7003,-2.1226,.0649; 0.6541697 0.4179709 0.3128408 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 360 RedAO= T EigKep= 1.64D-04 NBF= 360 NBsUse= 360 1.00D-06 EigRej= -1.00D+00 NBFU= 360 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 371 371 371 371 371 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.555153058732 -936.555153059 1 9.335095895489e+02 -4.071457272461e+03 1.275588614847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415293450 LenY= 1415154625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.8436 158.07 0.0263 0.000 55 58 0.13053 56 57 0.63450 56 58 -0.23250 -936.266907187 2 Singlet-A 7.8977 156.99 0.0458 0.000 54 57 0.58335 54 58 0.22419 55 57 -0.22341 3 Singlet-A 7.9138 156.67 0.0561 0.000 54 57 0.22101 55 57 0.60432 55 59 0.11250 56 58 0.13944 4 Singlet-A 7.9958 155.06 0.0827 0.000 52 57 -0.17817 52 58 0.14084 53 57 0.58024 53 58 -0.27315 5 Singlet-A 8.0393 154.22 0.1170 0.000 52 57 0.60669 53 57 0.22210 54 57 -0.12775 6 Singlet-A 8.0930 153.20 0.0111 0.000 50 57 -0.14378 50 59 -0.10999 51 57 0.62266 51 58 0.13934 7 Singlet-A 8.2242 150.76 0.0649 0.000 50 57 0.63721 50 59 0.13512 51 57 0.14713 52 58 -0.13098 8 Singlet-A 8.5150 145.61 0.0057 0.000 55 57 -0.15004 55 58 -0.12347 56 57 0.26448 56 58 0.59990 56 61 0.10462 9 Singlet-A 8.5982 144.20 0.0094 0.000 51 57 0.12212 52 57 -0.11891 54 57 -0.19634 54 58 0.46178 54 59 -0.10819 55 57 0.10066 55 58 -0.40193 10 Singlet-A 8.6709 142.99 0.0086 0.000 53 57 0.12320 53 58 0.23153 54 57 -0.16134 54 58 0.31921 55 57 -0.10717 55 58 0.43115 55 59 0.15329 56 58 0.13929 11 Singlet-A 8.6862 142.74 0.0335 0.000 52 57 -0.15851 52 58 -0.19416 53 57 0.27064 53 58 0.48677 53 59 0.11638 55 58 -0.16918 56 59 -0.17247 12 Singlet-A 8.7476 141.73 0.0004 0.000 50 57 0.11001 51 57 0.15315 52 58 0.50732 53 58 0.15205 54 59 -0.24071 55 57 0.11894 55 59 -0.21957 13 Singlet-A 8.7551 141.61 0.0029 0.000 52 58 0.22429 53 58 0.20583 54 58 -0.18184 55 58 -0.18206 55 59 0.32902 56 59 0.41579 14 Singlet-A 8.8092 140.74 0.0028 0.000 51 58 -0.16560 52 58 -0.23990 54 59 -0.31949 55 59 -0.22067 56 59 0.44475 15 Singlet-A 8.8232 140.52 0.0029 0.000 51 57 -0.10124 51 58 0.41789 54 58 0.20851 54 59 0.23029 55 59 -0.38129 56 59 0.14041 16 Singlet-A 8.8636 139.88 0.0006 0.000 51 58 -0.41719 51 59 0.12995 52 59 -0.10968 54 59 0.44237 55 59 -0.22318 56 59 0.10803 17 Singlet-A 8.9281 138.87 0.0145 0.000 51 59 0.20061 52 59 0.41562 53 59 0.43996 56 59 -0.11233 18 Singlet-A 8.9969 137.81 0.0139 0.000 50 58 0.15689 50 59 0.13883 51 59 -0.17502 52 59 -0.36732 53 58 -0.14458 53 59 0.45933 19 Singlet-A 9.0136 137.55 0.0069 0.000 50 57 -0.10574 50 58 0.40923 50 59 0.15531 51 58 -0.19992 51 59 -0.34967 52 59 0.30895 20 Singlet-A 9.0425 137.11 0.0006 0.000 50 58 0.47502 51 59 0.43989 54 59 -0.11774 55 60 -0.12949 PT4457.400S Fri May 5 11:27:11 2023 -24.65937 -24.65766 -24.65655 -19.16178 -19.14099 -19.13356 -19.13289 -19.12775 -19.12696 -19.12616 -19.12544 -6.87571 -1.21508 -1.17257 -1.16919 -1.06305 -1.03185 -1.02635 -1.02450 -1.01790 -1.01364 -1.00504 -1.00301 -0.59873 -0.57785 -0.55794 -0.55170 -0.54511 -0.54091 -0.53544 -0.53341 -0.53163 -0.52458 -0.51303 -0.50340 -0.44368 -0.43805 -0.43326 -0.42775 -0.42132 -0.41266 -0.41183 -0.40704 -0.40008 -0.39488 -0.38681 -0.38469 -0.38193 -0.37324 -0.33931 -0.33423 -0.33143 -0.33032 -0.32637 -0.32542 -0.32284 -0.00566 0.01437 0.02196 0.03317 0.05570 0.06893 0.07376 0.08694 0.09541 0.10453 0.11841 0.12095 0.13047 0.13457 0.13972 0.14112 0.15125 0.15910 0.16094 0.16281 0.16582 0.17098 0.17349 0.18536 0.18658 0.19135 0.19444 0.20443 0.20755 0.21825 0.22376 0.22830 0.23443 0.23963 0.24438 0.24551 0.25154 0.26081 0.26578 0.26991 0.27958 0.28383 0.28551 0.28765 0.29036 0.29560 0.29891 0.30794 0.31011 0.31145 0.32521 0.33369 0.33803 0.35400 0.36507 0.37047 0.37776 0.40388 0.41468 0.41653 0.43040 0.44039 0.44727 0.46243 0.47241 0.49688 0.50239 0.51277 0.52318 0.52760 0.52992 0.53826 0.55719 0.56697 0.57719 0.58916 0.59063 0.59607 0.60763 0.61430 0.63169 0.64484 0.65626 0.67167 0.69278 0.71179 0.72680 0.78270 0.92366 0.92788 0.94042 0.95531 0.96384 0.97217 0.97456 0.98889 0.99469 1.00349 1.02032 1.02286 1.03211 1.03657 1.05767 1.06623 1.07553 1.08101 1.08552 1.09592 1.10405 1.10713 1.12150 1.12689 1.16641 1.17723 1.22706 1.23401 1.25453 1.26071 1.26510 1.27400 1.29020 1.30364 1.31221 1.31716 1.32177 1.33023 1.34474 1.35762 1.36135 1.36454 1.38513 1.38977 1.39555 1.40783 1.40944 1.42053 1.42342 1.43560 1.45217 1.45789 1.46966 1.48853 1.49633 1.51354 1.51816 1.56366 1.56693 1.57803 1.60672 1.60948 1.62633 1.63502 1.64284 1.65609 1.67528 1.68891 1.70735 1.72770 1.73441 1.74962 1.77479 1.79254 1.80814 1.83639 1.87496 1.99534 2.00799 2.00997 2.02573 2.02730 2.03689 2.04342 2.06771 2.09986 2.18385 2.20180 2.21973 2.26187 2.28195 2.29019 2.30399 2.31895 2.35843 2.36613 2.40356 2.41502 2.43555 2.45927 2.53992 2.59057 2.60399 2.61525 2.62715 2.68000 2.69463 2.69899 2.70754 2.73738 2.75397 2.78384 2.83368 2.84991 2.89582 2.93724 3.07668 3.08419 3.08996 3.09481 3.09747 3.10970 3.12565 3.13322 3.13794 3.15111 3.16516 3.17214 3.18007 3.20717 3.23996 3.28018 3.29642 3.30348 3.30635 3.31411 3.33215 3.33836 3.34896 3.45887 3.60056 3.67726 3.68631 3.69459 3.70289 3.72059 3.72673 3.76837 3.79007 3.80526 3.81267 3.82882 3.83181 3.83271 3.87448 3.88807 3.89040 3.90152 3.91145 3.91280 3.93124 3.94233 3.95043 3.96038 3.96956 4.08099 4.22961 4.24714 4.38290 4.63684 4.65163 4.98912 4.99894 5.00645 5.01011 5.02111 5.02924 5.03424 5.11839 5.34824 5.37025 5.38219 5.39539 5.40500 5.41493 5.46258 5.57240 5.61966 5.62952 5.64080 5.65453 5.66373 5.70504 5.71334 5.79314 6.32057 6.33251 6.38100 6.41127 6.42931 6.45362 6.50075 6.62423 6.66194 14.55284 49.87642 49.87829 49.88859 49.89790 49.91080 49.92062 49.95030 49.97847 66.83230 66.83516 66.84487 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.994417 -0.416812 -0.422194 -0.424561 -0.908857 0.576119 0.584749 0.413136 0.308360 -0.845162 0.424280 -0.856271 0.380388 0.437173 0.488486 -0.735778 0.313728 -0.708706 0.397671 -0.653533 0.308219 0.362637 -0.634020 0.324311 0.302702 -0.635685 0.310978 0.314223 -0.00000 -0.1798 5.8650 4.2377 7.2380 -87.0605 -74.9943 -71.0590 2.5024 5.0552 11.2599 -9.3559 2.7103 6.6456 2.5024 5.0552 11.2599 21.3539 63.5268 30.4156 6.5068 1.8930 53.6352 -17.6430 18.2498 15.5202 -42.6390 -2642.0814 -1219.1750 -414.2874 -55.8932 15.2504 74.0294 27.9238 58.5906 76.9115 -747.9644 -433.1847 -212.6611 20.3443 -17.8521 38.4644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-053 LAMSABHI 05-May-2023 0 Electronic spectrum 8h2O-BF3/ CONF145 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5551531 RMSD=1.961e-09 PG=C01 [X(B1F3H16O8)] 0 0.2948037509 -1.2682059601 -0.2541426482 0 1.4595802825 -1.2274431788 -1.0393658687 0 -0.8340455365 -1.0486957103 -1.0787074917 0 0.1663345325 -2.5188537684 0.3756945405 0 0.3967168706 -0.2237999134 0.7955944756 0 0.5322922936 0.7442336471 0.4395231322 0 -0.4255980752 -0.2019688222 1.4360900549 0 3.4147000627 1.6108636532 -0.9746914153 0 -3.0403616252 2.5383184121 1.3240729751 0 -1.6384945375 -0.1624964619 2.2907651057 0 -2.0356507399 -1.0500272656 2.14850451 0 0.5968128604 2.1549531889 -0.0277916079 0 -0.1362683801 2.1802372273 -0.6744595805 0 -2.2334969474 0.4813326268 1.8374106301 0 1.4333656636 2.309129595 -0.5287288166 0 3.0281893146 2.4802345243 -1.2247464918 0 2.9871165142 2.4717083225 -2.189032832 0 -3.1509663689 1.6694603738 0.9182307339 0 -2.6817030073 1.7253451199 0.0589361471 0 -1.704045256 1.5979096439 -1.4598509689 0 -1.4683734119 0.6567621095 -1.5225751068 0 -2.0693618594 1.841246384 -2.31977353 0 3.9260378787 -0.0031164933 -0.4081823047 0 3.0997436402 -0.5041838341 -0.5053894367 0 4.0876535062 0.0258155419 0.5434430604 0 -2.3521931127 -2.7829313254 1.7242150631 0 -3.082585763 -2.842416707 1.0952944711 0 -1.5513169132 -2.8775884204 1.1839914806 Gaussian 16 5-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(BF3H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2948,-1.2682,-.2541;1.4596,-1.2274,-1.0394;-.834,-1.0487,-1.0787;.1663,-2.5189,.3757;.3967,-.2238,.7956;.5323,.7442,.4395;-.4256,-.202,1.4361;3.4147,1.6109,-.9747;-3.0404,2.5383,1.3241;-1.6385,-.1625,2.2908;-2.0357,-1.05,2.1485;.5968,2.155,-.0278;-.1363,2.1802,-.6745;-2.2335,.4813,1.8374;1.4334,2.3091,-.5287;3.0282,2.4802,-1.2247;2.9871,2.4717,-2.189;-3.151,1.6695,.9182;-2.6817,1.7253,.0589;-1.704,1.5979,-1.4599;-1.4684,.6568,-1.5226;-2.0694,1.8412,-2.3198;3.926,-.0031,-.4082;3.0997,-.5042,-.5054;4.0877,.0258,.5434;-2.3522,-2.7829,1.7242;-3.0826,-2.8424,1.0953;-1.5513,-2.8776,1.184; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 8h2O-BF3/ CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 612 A 612 872 684 56 56 925.8203099877 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0284659500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.405326 0.000000 1.415059 2.300917 0.000000 1.406172 2.311411 2.297261 0.000000 1.484291 2.346073 2.389192 2.344497 0.000000 2.141842 2.633341 2.717811 3.284165 1.040316 0.000000 2.124318 3.276183 2.684769 2.615871 1.042551 1.675112 0.000000 4.306041 3.447124 5.013573 5.424941 3.950712 3.325556 4.883249 0.000000 5.301294 6.325842 4.848490 6.062781 4.440957 4.094512 3.789289 6.914645 0.000000 3.381833 4.671397 3.575728 3.532325 2.526139 2.993588 1.484300 6.272383 3.192824 0.000000 3.354301 4.733987 3.443654 3.185757 2.903348 3.568518 1.954228 6.822098 3.816459 0.982691 0.000000 3.443902 3.634316 3.662669 4.710901 2.525167 1.487507 2.956916 3.022109 3.899172 3.967729 4.683805 0.000000 3.500607 3.780499 3.328110 4.824505 2.867844 1.936501 3.195784 3.608837 3.543460 4.066650 4.691630 0.977869 0.000000 3.718573 4.983430 3.578155 4.110587 2.915582 3.110112 1.973945 6.409827 2.268422 0.986952 1.575114 3.780296 3.687023 0.000000 3.764180 3.573344 4.088841 5.072748 3.040428 2.048986 3.690782 2.147590 4.847643 4.847144 5.521376 0.987182 1.581645 4.731315 0.000000 4.739649 4.030108 5.233692 5.978504 4.279980 3.465977 5.118878 0.983730 6.582337 6.412549 7.034490 2.729487 3.225927 6.407633 1.748479 0.000000 4.997930 4.163991 5.312941 6.280155 4.783716 3.989942 5.651255 1.548711 6.976879 6.957291 7.512992 3.238032 3.483450 6.886846 2.279733 0.965198 0.000000 4.677358 5.786309 4.091975 5.370364 4.023124 3.827741 3.346350 6.833342 0.965327 2.743627 3.186395 3.895704 3.447602 1.760196 4.849636 6.590271 6.926381 0.000000 4.233079 5.203408 3.521842 5.121023 3.717324 3.381892 3.271254 6.184466 1.546005 3.103754 3.533606 3.307681 2.687756 2.216174 4.197612 5.900896 6.143772 0.980672 0.000000 3.696451 4.262388 2.811884 4.880091 3.580344 3.055747 3.641492 5.141702 3.228056 4.143724 4.487957 2.766774 1.847666 3.521221 3.349055 4.819524 4.827238 2.784596 1.810737 0.000000 2.902278 3.515200 1.872959 4.044779 3.102880 2.803595 3.252460 5.005486 3.756968 3.904061 4.088002 2.957017 2.194261 3.450463 3.483983 4.861361 4.856911 3.132764 2.261684 0.972232 0.000000 4.418688 4.848684 3.379056 5.592348 4.477888 3.947880 4.580742 5.651306 3.834888 5.045562 5.322228 3.529884 2.561020 4.377041 3.961800 5.252849 5.097308 3.418194 2.458995 0.965472 1.549101 0.000000 3.848382 2.825028 4.919475 4.591162 3.735490 3.576960 4.730499 1.785310 7.615138 6.186577 6.570723 3.985687 4.619553 6.573983 3.402121 2.764044 3.190260 7.391947 6.846022 5.947027 5.547701 6.557490 0.000000 2.917969 1.870393 4.012466 3.666073 3.012894 3.007193 4.035927 2.189262 7.092577 5.512362 5.806322 3.682903 4.207906 5.907911 3.269877 3.070724 3.421005 6.769254 6.222089 5.329745 4.821842 5.959252 0.971226 0.000000 4.086116 3.314017 5.292359 4.677630 3.707951 3.628707 4.606316 2.295643 7.598069 5.989772 6.420943 4.128620 4.895542 6.468291 3.661737 3.205173 3.828838 7.432338 6.996237 6.326803 5.961205 7.028701 0.965685 1.535225 0.000000 3.635228 4.958482 3.628873 2.869011 3.868849 4.734087 3.233597 7.736058 5.380464 2.774351 1.811954 6.012393 5.941128 3.268382 6.733149 8.083675 8.451803 4.594719 4.817290 5.454369 4.811889 6.149541 7.189623 6.315650 7.124248 0.000000 3.963064 5.272209 3.605503 3.343352 4.364919 5.134339 3.761342 8.144401 5.385762 3.270554 2.327656 6.306584 6.086039 3.509843 7.040575 8.429400 8.710225 4.515868 4.700978 5.305246 4.658667 5.884387 7.709920 6.800788 7.742327 0.965688 0.000000 2.840159 4.090452 2.996520 1.931932 3.314858 4.244203 2.913715 7.033309 5.618623 2.933304 2.122462 5.604405 5.571158 3.489223 6.224451 7.448501 7.783935 4.827542 4.871398 5.200318 4.452417 5.900181 6.387411 5.488116 6.374798 0.970672 1.534239 0.000000 BF3H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.8014096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;23;26;6;7;8;9;11;13;14;15;17;19;21;22;24;25;27;28/rA:28nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0417,-1.221,.4958;-1.2653,-1.5535,.8908;.6663,-.4749,1.5232;.7949,-2.3827,.2501;-.0309,-.4356,-.7616;-.5994,.4336,-.7037;.905,-.1651,-1.1329;-3.906,.2448,-.4035;2.231,3.3807,-.9655;2.2514,.2513,-1.5986;2.8472,-.3816,-1.1401;-1.2936,1.7472,-.63;-.8875,2.1382,.169;2.3966,1.1274,-1.1678;-2.2522,1.6145,-.4352;-3.9478,1.2192,-.2745;-4.2467,1.3422,.635;2.4776,2.6822,-.3466;1.7477,2.6486,.3075;.404,2.3244,1.4771;.4923,1.3818,1.6983;.3405,2.793,2.3188;-3.6123,-1.4942,-.6804;-2.7555,-1.6104,-.2381;-3.4302,-1.645,-1.6167;3.5578,-1.7824,-.2368;3.9962,-1.4717,.5655;2.7003,-2.1226,.0649; 0.6541697 0.4179709 0.3128408 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 612 RedAO= T EigKep= 3.81D-05 NBF= 612 NBsUse= 612 1.00D-06 EigRej= -1.00D+00 NBFU= 612 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 677 677 677 677 677 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -936.561287790060 -936.599003326874 -0.037715536814 -936.599174708176 -0.000171381302 -936.599332336874 -0.000157628698 -936.599342793156 -0.000010456282 -936.599343697416 -0.000000904260 -936.599343731863 -0.000000034448 -936.599343743035 -0.000000011172 -936.599343743069 -0.000000000034 -936.599343743180 -0.000000000111 -936.599343743 10 9.333893057540e+02 -4.071774502952e+03 1.275981938449e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414629834 LenY= 1414161294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2285.300S Fri May 5 11:31:57 2023 -24.65738 -24.65562 -24.65456 -19.15946 -19.14063 -19.13324 -19.13261 -19.12739 -19.12675 -19.12574 -19.12518 -6.86526 -1.21118 -1.16937 -1.16607 -1.06060 -1.03082 -1.02517 -1.02327 -1.01672 -1.01246 -1.00387 -1.00170 -0.59523 -0.57546 -0.55612 -0.54975 -0.54367 -0.53948 -0.53413 -0.53197 -0.53040 -0.52266 -0.51025 -0.50074 -0.44275 -0.43738 -0.43210 -0.42695 -0.42105 -0.41209 -0.41145 -0.40649 -0.39979 -0.39470 -0.38662 -0.38440 -0.38146 -0.37266 -0.33935 -0.33416 -0.33144 -0.33047 -0.32651 -0.32561 -0.32306 -0.00602 0.01385 0.02119 0.03224 0.05448 0.06714 0.07183 0.08423 0.09306 0.10270 0.11631 0.11819 0.12883 0.13304 0.13761 0.13856 0.14847 0.15640 0.15901 0.16036 0.16333 0.16938 0.17160 0.18223 0.18439 0.18790 0.19047 0.20050 0.20468 0.21415 0.21714 0.22576 0.23012 0.23404 0.23749 0.24196 0.24567 0.25018 0.25776 0.26275 0.27331 0.27742 0.27836 0.28109 0.28429 0.29000 0.29113 0.29410 0.30061 0.30520 0.31645 0.31679 0.32511 0.33920 0.35488 0.35790 0.37469 0.38933 0.39215 0.39496 0.39951 0.42077 0.42438 0.43390 0.44035 0.45901 0.47264 0.47871 0.48741 0.49698 0.49989 0.50009 0.50744 0.51736 0.53182 0.54110 0.54445 0.55417 0.55714 0.55855 0.56892 0.58490 0.59363 0.59654 0.61015 0.61471 0.62232 0.62693 0.63042 0.65040 0.65814 0.66587 0.67888 0.68634 0.69122 0.70217 0.70802 0.71977 0.73019 0.73286 0.74533 0.74737 0.76887 0.77426 0.78981 0.79643 0.81456 0.82054 0.82716 0.83576 0.84041 0.84538 0.85344 0.86815 0.87413 0.88871 0.89067 0.90894 0.91117 0.91491 0.92066 0.92736 0.93484 0.94942 0.96151 0.96713 0.97078 0.97767 0.99078 0.99925 1.00076 1.01248 1.01698 1.03108 1.03778 1.03909 1.04336 1.04667 1.05576 1.06010 1.07249 1.07914 1.08562 1.09614 1.10445 1.10954 1.12292 1.12987 1.14255 1.14486 1.15047 1.15795 1.16770 1.17767 1.18590 1.19268 1.20288 1.21272 1.21978 1.22637 1.23766 1.24034 1.25087 1.26195 1.26933 1.27682 1.28978 1.30870 1.31543 1.31780 1.32609 1.32942 1.33836 1.34830 1.35455 1.36322 1.36890 1.37124 1.38622 1.39684 1.40532 1.41076 1.42478 1.43542 1.44138 1.45129 1.45418 1.46996 1.47782 1.48674 1.50696 1.51853 1.52404 1.53493 1.54839 1.55580 1.56347 1.56749 1.57844 1.58119 1.59523 1.61652 1.62150 1.63047 1.65126 1.65300 1.66996 1.67893 1.69105 1.71315 1.71797 1.73419 1.75316 1.77158 1.78329 1.79065 1.80073 1.81924 1.83245 1.84752 1.87595 1.89779 1.91723 1.93517 1.95117 1.96788 2.02343 2.06705 2.07541 2.09113 2.12675 2.14306 2.16351 2.18873 2.20057 2.21357 2.24855 2.27341 2.27943 2.29965 2.32341 2.33631 2.34776 2.40507 2.44626 2.54846 2.56402 2.63007 2.65454 2.68339 2.71583 2.71676 2.73669 2.75070 2.76315 2.78667 2.79898 2.80466 2.81888 2.82644 2.84972 2.86364 2.87360 2.88672 2.95413 2.96175 3.02498 3.10926 3.11790 3.12801 3.13653 3.14496 3.17148 3.18637 3.19502 3.20648 3.22465 3.24836 3.26278 3.27048 3.28924 3.30776 3.32217 3.33417 3.33828 3.38118 3.38796 3.41041 3.41803 3.42308 3.43407 3.44042 3.45201 3.46315 3.46483 3.47657 3.49019 3.50529 3.51070 3.51654 3.52565 3.53692 3.54567 3.56019 3.57470 3.60404 3.61983 3.64646 3.70537 3.71380 3.71471 3.75348 3.77822 3.80635 3.81573 3.86150 3.91098 3.94241 4.02593 4.03336 4.03896 4.05599 4.05931 4.09132 4.11360 4.13612 4.14392 4.16240 4.16601 4.17896 4.18842 4.20071 4.23166 4.25619 4.26878 4.28549 4.31415 4.32341 4.33586 4.36842 4.41279 4.41918 4.47085 4.60857 4.62653 4.63052 4.63712 4.63910 4.66094 4.68472 4.68939 4.70233 4.72436 4.72921 4.73042 4.73924 4.75391 4.77136 4.77672 4.79639 4.81627 4.83558 4.84136 4.84809 4.87563 4.87631 4.88391 4.90364 4.93908 4.96120 4.97375 4.98870 5.01235 5.02194 5.03532 5.03954 5.05784 5.06610 5.07354 5.07639 5.11964 5.12847 5.14397 5.14621 5.15915 5.17187 5.19204 5.19486 5.21672 5.22846 5.25014 5.25865 5.26682 5.28701 5.29957 5.30414 5.31429 5.31997 5.32174 5.33348 5.35184 5.36020 5.37572 5.38346 5.39447 5.40539 5.40903 5.42182 5.43468 5.44429 5.45187 5.45744 5.46640 5.48319 5.49464 5.53475 5.56455 5.57111 5.58322 5.59103 5.59629 5.60379 5.61638 5.63618 5.66005 5.68124 5.68818 5.69576 5.70658 5.72020 5.73451 5.75197 5.75476 5.77196 5.78331 5.81603 5.82194 5.83867 5.89146 5.90458 5.93603 5.95297 6.09029 6.42139 6.45564 6.49131 6.52801 6.56358 6.58900 6.63884 6.64210 6.65631 6.67702 6.69452 6.71631 6.74028 6.74940 6.77307 6.78464 6.85269 6.89247 6.89897 6.92993 6.94700 6.95272 6.96496 6.97847 6.99402 7.00139 7.01024 7.01771 7.02140 7.04218 7.05644 7.06261 7.09517 7.12040 7.14657 7.16193 7.18160 7.22383 7.35614 7.36957 7.38356 7.45546 7.47083 7.65718 8.04736 8.05377 14.35884 14.36253 14.36911 14.37929 14.38047 14.38688 14.39031 14.39510 14.40175 14.42281 14.43022 14.43217 14.44000 14.44086 14.44982 14.45459 14.46276 14.46600 14.46740 14.47598 14.48057 14.50969 14.52460 14.58874 14.66551 14.66899 14.67422 14.67689 14.68194 14.70992 14.71639 14.77132 14.93812 15.03957 15.04303 15.06365 15.06980 15.07645 15.08047 15.08186 16.02658 19.32944 19.36311 19.36748 19.37506 19.38301 19.38744 19.40635 19.41277 19.45360 19.51346 19.51640 19.55347 19.59884 19.62345 19.62753 50.00089 50.00622 50.01535 50.02526 50.04614 50.05398 50.06767 50.13016 66.98565 67.06673 67.07516 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1.285144 -0.452390 -0.511041 -0.441441 -1.197549 0.672517 0.728187 0.485654 0.287256 -0.985721 0.469837 -0.930163 0.392860 0.503624 0.519420 -0.785585 0.287696 -0.757817 0.452924 -0.648601 0.341410 0.323023 -0.693487 0.392069 0.284525 -0.667503 0.285061 0.360090 -0.00000 -0.1502 5.8302 3.9409 7.0388 -85.2353 -74.3293 -70.4208 2.3391 4.8157 11.0095 -8.5735 2.3325 6.2410 2.3391 4.8157 11.0095 20.6445 62.9206 28.9677 6.0513 1.8424 50.4415 -17.0935 18.0884 14.8357 -40.8024 -2597.5760 -1216.4771 -411.1619 -55.3142 14.9108 71.2955 27.4934 56.4478 75.2536 -736.2478 -429.2144 -211.5800 20.7815 -18.6033 36.8913 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-053 LAMSABHI 05-May-2023 0 Single Point 8h2O-BF3/ CONF145 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-936.5993437 RMSD=2.518e-09 Dipole=-1.2918225,1.7306167,-1.7335111 Quadrupole=0.5274134,-3.1074515,2.5800381,-3.5279759,9.0249097,-3.6379484 PG=C01 [X(B1F3H16O8)] 0 0.2948037509 -1.2682059601 -0.2541426482 0 1.4595802825 -1.2274431788 -1.0393658687 0 -0.8340455365 -1.0486957103 -1.0787074917 0 0.1663345325 -2.5188537684 0.3756945405 0 0.3967168706 -0.2237999134 0.7955944756 0 0.5322922936 0.7442336471 0.4395231322 0 -0.4255980752 -0.2019688222 1.4360900549 0 3.4147000627 1.6108636532 -0.9746914153 0 -3.0403616252 2.5383184121 1.3240729751 0 -1.6384945375 -0.1624964619 2.2907651057 0 -2.0356507399 -1.0500272656 2.14850451 0 0.5968128604 2.1549531889 -0.0277916079 0 -0.1362683801 2.1802372273 -0.6744595805 0 -2.2334969474 0.4813326268 1.8374106301 0 1.4333656636 2.309129595 -0.5287288166 0 3.0281893146 2.4802345243 -1.2247464918 0 2.9871165142 2.4717083225 -2.189032832 0 -3.1509663689 1.6694603738 0.9182307339 0 -2.6817030073 1.7253451199 0.0589361471 0 -1.704045256 1.5979096439 -1.4598509689 0 -1.4683734119 0.6567621095 -1.5225751068 0 -2.0693618594 1.841246384 -2.31977353 0 3.9260378787 -0.0031164933 -0.4081823047 0 3.0997436402 -0.5041838341 -0.5053894367 0 4.0876535062 0.0258155419 0.5434430604 0 -2.3521931127 -2.7829313254 1.7242150631 0 -3.082585763 -2.842416707 1.0952944711 0 -1.5513169132 -2.8775884204 1.1839914806