Gaussian 16 GINC-CIBELES2-073 LAMSABHI Optimization 9Agua-BF3 CONF29 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0123,-1.7726,-.5897;-2.3556,-1.6815,-.8604;-.7651,-1.2664,.7156;-.4938,-3.0343,-.7097;-.2762,-.9026,-1.597;.7169,-1.126,-1.7145;-.4255,.1008,-1.5762;4.1562,.3389,.0901;1.6236,2.678,.443;.772,-.6296,1.9199;-.5324,1.6339,-1.5236;-1.059,1.9342,-.6954;2.1743,-1.4824,-1.7716;2.2453,-2.3949,-1.4783;-.9656,2.0193,-2.2892;2.6572,-.9261,-1.1168;2.0068,2.4476,-.4221;1.2355,2.2797,-.9871;3.2084,.1971,.038;2.796,1.0863,-.1864;1.4669,-.0603,2.2701;2.184,-.1064,1.616;-3.1531,.2399,1.4919;-2.4379,-.4059,1.5132;-3.7276,-.09,.7962;.662,2.4404,2.0463;.9316,1.4998,2.2226;.8265,2.9355,2.8507;-1.716,2.3712,.5764;-.9982,2.4895,1.224;-2.3039,1.6723,.9372; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212056/Gau-25043.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212056/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF29/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF29 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 17 19 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 21 12 15 29 14 16 19 18 20 20 22 22 27 24 25 31 27 28 30 30 31 1.3734 1.4216 1.3693 1.521 1.0247 1.0147 1.5014 1.5377 0.9597 0.9738 1.8846 0.9641 1.0263 0.9604 1.4967 0.961 0.9856 1.7027 0.9708 1.591 1.0055 1.9057 0.9716 1.6501 0.9639 0.9607 1.7551 0.9942 0.9588 1.8534 0.9739 0.982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 18 8 8 8 16 16 20 10 10 22 19 24 24 25 9 9 9 27 27 28 12 12 30 26 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 26 12 15 15 14 16 16 18 20 20 16 20 22 20 22 22 22 27 27 21 25 31 31 27 28 30 28 30 30 30 31 31 29 109.1173 114.468 107.7472 110.0425 108.6793 106.6019 114.8518 118.7394 111.1299 157.9225 110.7914 113.8435 107.1254 106.5872 108.4394 107.279 104.201 105.4332 109.412 116.9983 106.6509 120.6297 107.4091 106.4089 96.0347 105.0356 108.2994 105.3602 161.1824 103.2713 101.2351 109.9186 97.5702 124.1306 94.3721 107.0558 110.28 120.8174 106.0741 111.546 106.4653 162.175 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 11 13 17 21 23 5 5 11 13 17 21 23 6 7 12 16 20 27 31 6 7 12 16 20 27 31 13 11 29 19 19 26 29 13 11 29 19 19 26 29 4 8 1 3 1 2 5 4 8 1 3 1 2 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 177.2431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 175.5338 179.8329 171.6934 175.4116 176.9303 171.2538 183.8096 179.1989 174.9088 187.2827 184.9889 188.9546 183.3876 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 26 26 17 17 17 7 7 15 15 6 6 6 14 14 14 9 9 9 18 18 18 8 16 20 10 27 10 10 10 22 22 22 24 24 25 25 9 27 28 12 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 26 26 26 29 29 29 29 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 26 26 26 26 26 26 29 29 29 29 30 30 30 30 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 18 20 27 28 30 30 31 30 31 8 20 22 8 20 22 8 16 22 8 16 22 21 21 21 19 19 9 28 30 9 28 30 12 30 12 30 29 29 29 26 26 -159.9333 65.0694 81.9551 -53.0422 -36.6198 -171.6171 7.4043 -114.7057 -127.5082 110.3818 23.9622 -90.3045 160.6294 46.3626 64.0665 -51.1172 37.5845 154.17 -73.5671 90.4243 -24.3192 -143.2433 102.0132 -166.5396 -46.9113 53.3459 80.4081 -159.9636 -59.7064 -104.381 127.2634 19.3256 145.3427 16.987 -90.9507 137.0063 -86.5801 23.5874 77.999 -36.2651 -97.38 134.4825 -1.9937 13.1154 -115.0221 108.5017 55.0625 -57.3019 -52.257 -164.6214 36.0221 -63.7139 170.5168 -12.1692 106.7578 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1090.7352813712 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.61D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 31 out of a maximum of 153 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00184 0.00276 0.00364 0.00487 0.00529 0.00601 0.00643 0.00866 0.01116 0.01221 0.01504 0.01777 0.02049 0.02478 0.02532 0.02791 0.03066 0.03218 0.03303 0.03428 0.03687 0.03925 0.04262 0.04418 0.04649 0.04870 0.05119 0.05338 0.05422 0.05569 0.06068 0.06121 0.06420 0.06871 0.07261 0.07481 0.07764 0.08085 0.08584 0.08927 0.09272 0.09985 0.10270 0.10463 0.10648 0.11161 0.11517 0.11753 0.11973 0.12166 0.12327 0.12702 0.13734 0.14961 0.15402 0.16719 0.17564 0.20180 0.21293 0.24204 0.25444 0.26542 0.32024 0.37059 0.40629 0.43516 0.44769 0.45244 0.46297 0.48401 0.49177 0.50392 0.50486 0.50679 0.51593 0.52788 0.53453 0.54475 0.55038 0.55315 0.55403 0.55604 0.55685 0.57725 0.64180 1.30331 -1.73962222e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.60069 2.71832 2.60108 2.88416 1.92362 1.90382 2.91712 3.00847 1.81857 1.84408 3.56509 1.83300 1.92710 1.81983 2.92375 1.82173 1.86006 3.30346 1.84012 3.10272 1.89179 3.63030 1.83896 3.17529 1.83305 1.81944 3.35794 1.88074 1.81776 3.50957 1.84437 1.85599 1.89655 2.01674 1.89338 1.92236 1.87713 1.85251 1.95034 2.05061 1.94342 2.76065 1.94097 2.02691 1.87127 1.86605 1.94241 1.87592 1.82507 1.88231 1.97742 2.08196 1.86957 2.17429 1.88824 1.74667 1.64376 1.84096 1.91444 1.89732 2.78727 1.82388 1.76759 2.07906 1.67268 2.23526 1.61474 1.87375 1.89067 2.11480 1.88772 1.94481 1.85850 2.83130 3.02589 3.05944 3.12140 2.97002 3.01554 3.03702 2.93392 3.18773 3.12366 3.03493 3.30091 3.24057 3.33056 3.22012 -2.80723 1.19834 1.42758 -0.85003 -0.62972 -2.90733 0.09807 -2.07343 -2.15475 1.95693 0.43299 -1.58539 2.74020 0.72183 1.20847 -0.90100 0.55528 2.60523 -1.34219 1.56684 -0.45156 -2.44971 1.81508 -2.82084 -0.69056 0.99217 1.46194 -2.69096 -1.00823 -1.77553 2.19283 0.44403 2.53291 0.21809 -1.53071 2.30314 -1.59685 0.31117 1.39491 -0.65714 -1.61160 2.37000 0.00009 0.35273 -1.94886 1.96442 0.79648 -1.19015 -1.14395 -3.13058 0.56770 -1.12522 2.98348 -0.19776 1.89438 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00011 0.00029 -0.00008 -0.00023 -0.00001 -0.00003 0.00023 0.00028 -0.00002 -0.00004 0.00088 -0.00003 -0.00001 -0.00001 -0.00015 0.00000 0.00002 -0.00053 -0.00001 -0.00023 0.00002 -0.00058 0.00001 -0.00003 -0.00004 -0.00003 0.00056 -0.00004 -0.00003 0.00020 -0.00003 -0.00005 0.00000 -0.00003 0.00009 -0.00008 -0.00012 0.00013 -0.00011 -0.00009 -0.00046 -0.00003 0.00004 -0.00032 -0.00002 -0.00046 -0.00006 -0.00017 0.00004 -0.00002 -0.00052 0.00023 0.00007 -0.00060 -0.00048 0.00066 -0.00001 0.00001 -0.00009 -0.00014 0.00054 0.00008 -0.00006 0.00011 -0.00004 -0.00035 0.00009 0.00011 0.00020 0.00002 0.00000 -0.00009 -0.00013 -0.00017 -0.00010 -0.00021 0.00007 0.00038 0.00010 -0.00024 -0.00002 0.00017 -0.00023 0.00021 -0.00044 0.00028 0.00028 0.00021 -0.00003 0.00085 -0.00001 0.00086 0.00007 0.00095 -0.00108 -0.00092 -0.00034 -0.00018 0.00019 0.00072 -0.00052 0.00001 -0.00129 -0.00070 0.00115 0.00108 0.00093 0.00053 0.00068 0.00008 0.00024 -0.00055 -0.00066 -0.00053 0.00002 -0.00009 0.00004 0.00052 0.00044 -0.00021 0.00075 0.00067 0.00003 0.00096 0.00151 0.00111 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2.17359 1.88789 1.74740 1.64359 1.84097 1.91430 1.89716 2.78789 1.82400 1.76753 2.07948 1.67261 2.23492 1.61488 1.87383 1.89082 2.11487 1.88780 1.94466 1.85836 2.83107 3.02570 3.05922 3.12151 2.97008 3.01572 3.03715 2.93381 3.18776 3.12339 3.03508 3.30066 3.24074 3.33088 3.22057 -2.80729 1.19906 1.42756 -0.84928 -0.62965 -2.90648 0.09718 -2.07416 -2.15500 1.95685 0.43311 -1.58480 2.73968 0.72177 1.20708 -0.90196 0.55650 2.60630 -1.34113 1.56717 -0.45107 -2.44976 1.81519 -2.82126 -0.69096 0.99173 1.46222 -2.69067 -1.00798 -1.77483 2.19333 0.44383 2.53374 0.21872 -1.53078 2.30433 -1.59501 0.31271 1.39332 -0.65850 -1.61184 2.37024 -0.00008 0.35233 -1.94877 1.96409 0.79588 -1.19061 -1.14479 -3.13128 0.56752 -1.12537 2.98302 -0.19745 1.89448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.001497 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.768570e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 17 19 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 21 12 15 29 14 16 19 18 20 20 22 22 27 24 25 31 27 28 30 30 31 1.3762 1.4385 1.3764 1.5262 1.0179 1.0075 1.5437 1.592 0.9623 0.9758 1.8866 0.97 1.0198 0.963 1.5472 0.964 0.9843 1.7481 0.9738 1.6419 1.0011 1.9211 0.9731 1.6803 0.97 0.9628 1.7769 0.9952 0.9619 1.8572 0.976 0.9821 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 18 8 8 8 16 16 20 10 10 22 19 24 24 25 9 9 9 27 27 28 12 12 30 26 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 26 12 15 15 14 16 16 18 20 20 16 20 22 20 22 22 22 27 27 21 25 31 31 27 28 30 28 30 30 30 31 31 29 108.6646 115.5509 108.4825 110.143 107.5516 106.1412 111.7461 117.4912 111.3498 158.1738 111.2091 116.1333 107.216 106.9168 111.2918 107.4824 104.569 107.8482 113.2976 119.2874 107.1187 124.5777 108.1882 100.0767 94.1805 105.4795 109.6895 108.7084 159.6989 104.5006 101.2754 119.1215 95.8377 128.0707 92.5178 107.3582 108.3277 121.1693 108.1585 111.4295 106.4843 162.2213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 5 5 11 13 17 21 23 5 5 11 13 17 21 6 7 12 16 20 27 31 6 7 12 16 20 27 13 11 29 19 19 26 29 13 11 29 19 19 26 4 8 1 3 1 2 5 4 8 1 3 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.3705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.2931 178.8428 170.1694 172.7778 174.0087 168.1013 182.6434 178.9725 173.8889 189.1282 185.671 190.8272 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2 2 3 3 4 4 1 1 6 6 1 1 7 7 26 26 17 17 17 7 7 15 15 6 6 6 14 14 14 9 9 9 18 18 18 8 16 20 10 27 10 10 10 22 22 22 24 24 25 25 9 27 28 12 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 26 26 26 29 29 29 29 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 26 26 26 26 26 26 29 29 29 29 30 30 30 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 18 20 27 28 30 30 31 30 31 8 20 22 8 20 22 8 16 22 8 16 22 21 21 21 19 19 9 28 30 9 28 30 12 30 12 30 29 29 29 26 -160.8426 68.66 81.7942 -48.7032 -36.0804 -166.5779 5.6192 -118.7986 -123.4581 112.1241 24.8083 -90.8359 157.0021 41.3578 69.2401 -51.6235 31.8151 149.2686 -76.9017 89.7732 -25.8722 -140.358 103.9966 -161.6224 -39.5663 56.8472 83.7631 -154.1808 -57.7673 -101.7304 125.6399 25.4411 145.1251 12.4954 -87.7034 131.9603 -91.4927 17.8285 79.9226 -37.6512 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5.335766 0.000000 4.748571 5.559607 3.521772 5.533508 4.754261 4.775915 4.350059 4.127639 2.220716 2.205110 4.086349 3.608046 5.160051 5.524618 4.974300 4.539658 2.979064 3.310015 3.504128 3.141091 1.680293 2.195299 4.299810 3.978454 5.208909 0.995243 0.000000 6.153248 6.800870 4.929850 7.045982 6.085654 6.175509 5.518506 5.138220 2.592769 3.749114 4.858273 4.225923 6.593197 7.034286 5.601210 5.928253 3.555247 3.972666 4.689570 4.160943 3.177410 3.638817 5.003563 4.959489 5.925917 0.961918 1.577032 0.000000 4.396533 4.441526 3.682145 5.703897 4.255911 4.868698 3.459174 6.325792 3.305698 4.015531 2.563588 1.547181 6.017510 6.543717 3.036789 5.833140 3.806849 3.303609 5.509995 4.838201 4.266859 4.731077 2.743530 3.016395 3.333454 2.802461 3.216482 3.469605 0.000000 4.668202 4.944570 3.723322 5.873472 4.556253 5.006645 3.816903 5.793565 2.704826 3.584505 2.981458 2.070638 5.959142 6.471354 3.608766 5.624317 3.395457 3.136738 5.037725 4.374858 3.641984 4.140982 3.137463 3.285889 3.903847 1.857183 2.366869 2.494724 0.975998 0.000000 4.024679 3.897979 3.263926 5.331027 4.213119 4.925468 3.575836 6.746397 4.033149 3.862882 3.070017 2.113940 6.152108 6.554690 3.566523 6.051164 4.530286 4.026543 5.878484 5.336312 4.275150 4.866918 1.776945 2.184601 2.397862 3.269209 3.470377 3.890193 0.982146 1.568815 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0849,-.5468,-.1104;3.0519,.3371,.3111;1.194,.139,-1.0077;2.551,-1.7018,-.6961;1.2687,-.9855,1.1024;.7608,-1.8492,.9227;.6777,-.2965,1.5392;-3.1023,-2.8359,-.5589;-2.9812,.5379,.5484;-.4142,-.1611,-1.9184;-.3604,.7135,2.2003;-.418,1.5828,1.6703;.0638,-3.1513,.4737;.6058,-3.5325,-.2264;-.1955,.9502,3.119;-.8251,-2.9679,.0928;-2.8505,-.2257,1.1419;-2.0803,.0163,1.6864;-2.3347,-2.2673,-.4421;-2.5944,-1.5513,.2075;-1.355,-.2024,-2.151;-1.6831,-1.031,-1.7602;1.6657,2.9126,-.7796;1.6848,1.9708,-1.0111;2.5223,3.0782,-.3724;-2.6223,1.7474,-.8542;-2.1698,1.0863,-1.4447;-3.2529,2.2315,-1.3958;-.6015,2.8223,.7627;-1.3231,2.6342,.1331;.2011,2.9942,.2234; 0.5029109 0.4350644 0.3189805 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= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -1.92394415e+00 -3.09183085e-01 2.67906995e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.000641739 0.000350299 -0.002810877 -0.007959584 0.002181422 -0.000549868 0.002707350 0.005895150 0.007932687 0.004386462 -0.006293275 -0.001306834 0.001896667 0.001773682 -0.001954155 -0.003903652 0.000383085 0.001047619 -0.000135937 -0.003285352 0.000680183 0.003246296 0.000198705 0.000173133 -0.001670501 0.001279159 0.002226814 -0.003998055 -0.003819564 -0.002275579 0.002422421 0.001215057 0.000184445 -0.000206873 0.000317096 -0.001046461 0.000701167 0.000441172 -0.001645022 0.000798711 -0.003057087 0.000435447 -0.001052190 0.001466265 -0.002368554 0.001175185 -0.000351532 0.000736309 0.001368484 -0.000052088 -0.000585308 -0.003024695 -0.000005320 -0.002035391 -0.001398857 -0.001096523 0.001374862 0.001095795 0.000665468 -0.000145325 0.000175010 0.001855757 0.001683301 0.002342171 -0.001198278 -0.002191360 -0.000341873 0.003769349 0.001083756 0.004228041 -0.004348150 -0.000730601 -0.002804496 -0.002084313 -0.002341284 -0.000956211 0.001647365 -0.003575899 0.000463918 -0.001204805 0.001544977 0.000302411 0.001874572 0.002995491 -0.000368614 0.001492262 -0.000111245 0.001276909 0.000508525 0.001992443 -0.001407198 -0.000518101 0.001582297 0.007959584 0.002379060 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99544101093 -1012.99544231530 -0.000001304372 -1012.99544230429 0.000000011018 -1012.99544233791 -0.000000033621 -1012.99544233804 -0.000000000135 -1012.99544233811 -0.000000000069 -1012.99544234 6 1.009879441122e+03 -4.584843438030e+03 1.470397558712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT25694.400S Fri Sep 30 00:03:05 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.966517 -0.360404 -0.460263 -0.366227 -0.898255 0.539182 0.539312 0.308442 0.336578 0.298343 -0.826319 0.458995 -0.670808 0.281370 0.303440 0.420234 -0.613973 0.327909 -0.783909 0.437924 -0.599850 0.334716 -0.561190 0.287598 0.269981 -0.776529 0.425486 0.309382 -0.725734 0.363734 0.434321 -0.00000 -24.66359 -24.64718 -24.64685 -19.18350 -19.16100 -19.15950 -19.15853 -19.15079 -19.13771 -19.13738 -19.13557 -19.12757 -6.87561 -1.21269 -1.16941 -1.16622 -1.08449 -1.05502 -1.05147 -1.04200 -1.03966 -1.02967 -1.02524 -1.01909 -1.01006 -0.61140 -0.60065 -0.57919 -0.57357 -0.56944 -0.56776 -0.55689 -0.55096 -0.54621 -0.54260 -0.53273 -0.51282 -0.50459 -0.46846 -0.46223 -0.44228 -0.43710 -0.43309 -0.42622 -0.41921 -0.41204 -0.40539 -0.40071 -0.39474 -0.39137 -0.38269 -0.37799 -0.37711 -0.36086 -0.35879 -0.35325 -0.34917 -0.33827 -0.33527 -0.33202 -0.32551 -0.02283 0.00177 0.01321 0.01850 0.02919 0.05111 0.06162 0.06992 0.07661 0.08813 0.09113 0.10070 0.10805 0.11580 0.11714 0.12093 0.13209 0.13765 0.14042 0.14448 0.15340 0.16793 0.17149 0.17546 0.17808 0.18270 0.18670 0.19395 0.19940 0.20497 0.20747 0.21145 0.21323 0.22138 0.22934 0.23088 0.23572 0.23961 0.24318 0.25621 0.25747 0.25778 0.26130 0.26419 0.26911 0.27168 0.27362 0.27598 0.29296 0.29630 0.29686 0.30335 0.31041 0.31426 0.31794 0.32510 0.33404 0.33993 0.35061 0.35252 0.36844 0.38171 0.39388 0.40102 0.40770 0.41322 0.43080 0.43859 0.44519 0.46423 0.47658 0.49327 0.49692 0.50781 0.51634 0.52409 0.52864 0.54473 0.54935 0.55363 0.55618 0.56723 0.57399 0.58257 0.59273 0.59689 0.60476 0.62086 0.62873 0.63878 0.64641 0.66268 0.66817 0.67813 0.71715 0.78110 0.91968 0.92049 0.94151 0.95380 0.96540 0.96605 0.97578 0.98137 0.98399 1.00051 1.00721 1.01505 1.01923 1.03051 1.03433 1.03926 1.04235 1.04759 1.05968 1.06497 1.06752 1.07624 1.09040 1.09314 1.10855 1.12175 1.13079 1.13538 1.17317 1.23362 1.24118 1.24705 1.25724 1.26302 1.27505 1.29057 1.29610 1.31035 1.31491 1.32139 1.33736 1.34359 1.35158 1.36583 1.37189 1.38245 1.38641 1.39868 1.40129 1.41318 1.42206 1.43478 1.44513 1.44788 1.45790 1.46404 1.47372 1.47681 1.49291 1.50059 1.50826 1.51926 1.52410 1.53032 1.54317 1.54718 1.58184 1.58558 1.60298 1.61302 1.63321 1.65475 1.67558 1.69300 1.69610 1.71695 1.72795 1.74373 1.76464 1.77448 1.78435 1.80430 1.81833 1.82836 1.87195 1.97059 1.99200 1.99899 2.00638 2.01359 2.02484 2.05520 2.09624 2.10628 2.18114 2.19491 2.20890 2.23787 2.25280 2.26427 2.28682 2.29358 2.31445 2.33336 2.34141 2.37160 2.38957 2.40340 2.41592 2.43259 2.49851 2.51127 2.52286 2.54691 2.58167 2.61622 2.63983 2.66659 2.67548 2.69500 2.71619 2.73626 2.74269 2.78257 2.79883 2.83581 2.85417 2.89074 3.05292 3.06516 3.07165 3.09474 3.10226 3.10938 3.11649 3.11941 3.12975 3.14908 3.14966 3.15715 3.18303 3.18770 3.20408 3.21192 3.22226 3.25065 3.27217 3.27840 3.28668 3.29174 3.31082 3.32807 3.33222 3.35337 3.43556 3.61238 3.65983 3.66400 3.67310 3.69358 3.73588 3.74263 3.75678 3.77411 3.78732 3.79809 3.79961 3.81340 3.82406 3.84583 3.86824 3.87944 3.88796 3.89199 3.89729 3.90692 3.91238 3.91974 3.92622 3.93024 3.95543 3.98484 4.07709 4.24433 4.26883 4.39036 4.64200 4.66110 4.97664 4.99029 4.99271 4.99879 5.01036 5.01904 5.03463 5.04717 5.06562 5.31867 5.35679 5.36868 5.38592 5.39063 5.43844 5.44581 5.47055 5.51717 5.61963 5.63365 5.64201 5.65742 5.67568 5.69019 5.69943 5.71470 5.75635 6.33135 6.33406 6.36951 6.40240 6.41849 6.45252 6.55176 6.63332 6.67295 14.55997 49.86097 49.87493 49.89012 49.89228 49.90375 49.92697 49.93088 49.93658 49.95752 66.83071 66.84204 66.85124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.910048 -0.320249 -0.437928 -0.363559 -0.856964 0.526959 0.528300 0.312306 0.332841 0.302920 -0.806311 0.440194 -0.669246 0.282234 0.306799 0.414632 -0.621338 0.333696 -0.766785 0.421121 -0.608597 0.329777 -0.587731 0.298336 0.272304 -0.763253 0.410699 0.312249 -0.704551 0.360415 0.410686 -0.00000 -1.61175832e+00 -3.31896649e-01 3.62526926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0967 -0.8436 0.9215 4.2829 -82.0286 -76.8046 -80.0104 6.7495 7.6215 4.0972 -2.4141 2.8099 -0.3959 6.7495 7.6215 4.0972 -51.3601 -45.4240 42.2462 -17.9727 18.0761 -30.9096 3.7991 11.4856 -23.8425 8.0299 -1826.4290 -1640.6165 -641.7197 81.6608 110.4322 66.5205 67.1456 -6.8633 36.2547 -416.3291 -446.1778 -408.1999 -24.5039 68.0972 -22.0552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9954423 7.928E-9 2.106E-5 6.9206427,-6.1747935,-0.7458491,-3.4451182,3.9026681,0.1242274 C01 [X(B1F3H18O9)] 1.2791304 1.0945676 -0.0713655 -0.000061155 -0.000052014 -0.000048592 0.000030199 -0.000001059 -0.000004484 0.000024387 0.000029389 0.000043878 -0.000005203 0.000012428 0.000007005 -0.000002529 -0.000000208 -0.000004823 0.000026055 -0.000010033 -0.000002870 -0.000006237 -0.000009038 0.000005772 0.000006273 0.000006101 0.000021788 0.000029390 0.000009773 0.000014286 -0.000013816 0.000011179 -0.000000078 0.000027973 -0.000001755 -0.000001150 -0.000025436 0.000006721 0.000018599 -0.000012081 0.000040009 -0.000003261 -0.000013740 -0.000010186 0.000007174 -0.000010306 0.000000610 -0.000004262 0.000013295 0.000001240 0.000001107 -0.000042508 -0.000001326 -0.000015940 0.000010670 0.000001404 -0.000003384 -0.000002012 -0.000053310 -0.000043988 -0.000007740 -0.000002514 0.000013348 0.000008766 -0.000060900 -0.000001127 0.000024242 0.000071276 0.000002709 -0.000007111 -0.000006472 -0.000000404 0.000006521 0.000004338 0.000001734 -0.000004730 -0.000001265 0.000006813 -0.000013690 -0.000019274 -0.000011104 -0.000008944 0.000015569 -0.000004207 0.000007890 0.000009881 0.000001165 0.000023457 0.000010094 -0.000026406 -0.000013707 -0.000001486 0.000029804 0.000011828 0.000000828 0.000000899 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9815,-1.7573,-.6041;-2.3355,-1.7433,-.8497;-.7396,-1.1497,.6771;-.3802,-2.994,-.6633;-.2895,-.8982,-1.6589;.7032,-1.1125,-1.7279;-.4487,.0961,-1.6265;4.2509,.3578,.1009;1.5773,2.6707,.4547;.7006,-.6059,1.7427;-.5687,1.682,-1.5566;-1.078,1.9772,-.7239;2.1793,-1.5627,-1.6909;2.1887,-2.4662,-1.3548;-.9855,2.1096,-2.3122;2.7059,-1.0104,-1.0692;1.9515,2.4126,-.4088;1.1752,2.2558,-.9752;3.3037,.1969,.0448;2.8692,1.0707,-.1787;1.4025,-.0784,2.1551;2.1645,-.1443,1.5535;-3.0902,.1897,1.4824;-2.3911,-.4583,1.3025;-3.85,-.1314,.986;.6683,2.4803,2.0969;.9238,1.5298,2.2444;.8266,2.9512,2.9206;-1.7132,2.401,.6217;-.996,2.5166,1.2736;-2.3024,1.7001,.9769; Gaussian 16 GINC-CIBELES2-073 LAMSABHI Optimization 9Agua-BF3 CONF29 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9815,-1.7573,-.6041;-2.3355,-1.7433,-.8497;-.7396,-1.1497,.6771;-.3802,-2.994,-.6633;-.2895,-.8982,-1.6589;.7032,-1.1125,-1.7279;-.4487,.0961,-1.6265;4.2509,.3578,.1009;1.5773,2.6707,.4547;.7006,-.6059,1.7427;-.5687,1.682,-1.5566;-1.078,1.9772,-.7239;2.1793,-1.5627,-1.6909;2.1887,-2.4662,-1.3548;-.9855,2.1096,-2.3122;2.7059,-1.0104,-1.0692;1.9515,2.4126,-.4088;1.1752,2.2558,-.9752;3.3037,.1969,.0448;2.8692,1.0707,-.1787;1.4025,-.0784,2.1551;2.1645,-.1443,1.5535;-3.0902,.1897,1.4824;-2.3911,-.4583,1.3025;-3.85,-.1314,.9859;.6683,2.4803,2.0969;.9238,1.5298,2.2444;.8266,2.9512,2.9206;-1.7132,2.401,.6217;-.996,2.5166,1.2736;-2.3024,1.7001,.9769; Optimization 9Agua-BF3 CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF29/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 9 10 11 11 12 13 13 16 17 17 19 19 21 21 23 23 23 26 26 26 29 29 2 3 4 5 6 7 13 11 19 17 26 21 12 15 29 14 16 19 18 20 20 22 22 27 24 25 31 27 28 30 30 31 1.3762 1.4385 1.3764 1.5262 1.0179 1.0075 1.5437 1.592 0.9623 0.9758 1.8866 0.97 1.0198 0.963 1.5472 0.964 0.9843 1.7481 0.9738 1.6419 1.0011 1.9211 0.9731 1.6803 0.97 0.9628 1.7769 0.9952 0.9619 1.8572 0.976 0.9821 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 2 2 2 3 3 4 1 1 6 17 7 7 12 6 6 14 9 9 18 8 8 8 16 16 20 10 10 22 19 24 24 25 9 9 9 27 27 28 12 12 30 26 1 1 1 1 1 1 5 5 5 9 11 11 11 13 13 13 17 17 17 19 19 19 19 19 19 21 21 21 22 23 23 23 26 26 26 26 26 26 29 29 29 30 3 4 5 4 5 5 6 7 7 26 12 15 15 14 16 16 18 20 20 16 20 22 20 22 22 22 27 27 21 25 31 31 27 28 30 28 30 30 30 31 31 29 108.6646 115.5509 108.4825 110.143 107.5516 106.1412 111.7461 117.4912 111.3498 158.1738 111.2091 116.1333 107.216 106.9168 111.2918 107.4824 104.569 107.8482 113.2976 119.2874 107.1187 124.5777 108.1882 100.0767 94.1805 105.4795 109.6895 108.7084 159.6989 104.5006 101.2754 119.1215 95.8377 128.0707 92.5178 107.3582 108.3277 121.1693 108.1585 111.4295 106.4843 162.2213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 5 5 11 13 17 21 23 5 5 11 13 17 21 23 6 7 12 16 20 27 31 6 7 12 16 20 27 31 13 11 29 19 19 26 29 13 11 29 19 19 26 29 4 8 1 3 1 2 5 4 8 1 3 1 2 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.3705 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.2931 178.8428 170.1694 172.7778 174.0087 168.1013 182.6434 178.9725 173.8889 189.1282 185.671 190.8272 184.4994 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 4 4 1 1 6 6 1 1 7 7 26 26 17 17 17 7 7 15 15 6 6 6 14 14 14 9 9 9 18 18 18 8 16 20 10 27 10 10 10 22 22 22 24 24 25 25 9 27 28 12 31 1 1 1 1 1 1 5 5 5 5 5 5 5 5 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 17 17 17 17 17 17 19 19 19 21 21 21 21 21 21 21 21 23 23 23 23 26 26 26 29 29 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 26 26 26 29 29 29 29 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 26 26 26 26 26 26 29 29 29 29 30 30 30 30 30 6 7 6 7 6 7 12 15 12 15 14 16 14 16 18 20 27 28 30 30 31 30 31 8 20 22 8 20 22 8 16 22 8 16 22 21 21 21 19 19 9 28 30 9 28 30 12 30 12 30 29 29 29 26 26 -160.8426 68.66 81.7942 -48.7032 -36.0804 -166.5779 5.6192 -118.7986 -123.4581 112.1241 24.8083 -90.8359 157.0021 41.3578 69.2401 -51.6235 31.8151 149.2686 -76.9017 89.7732 -25.8722 -140.358 103.9966 -161.6224 -39.5663 56.8472 83.7631 -154.1808 -57.7673 -101.7304 125.6399 25.4411 145.1251 12.4954 -87.7034 131.9603 -91.4927 17.8285 79.9226 -37.6512 -92.3377 135.7909 0.0052 20.2099 -111.6615 112.5528 45.6347 -68.1908 -65.5435 -179.369 32.5265 -64.4703 170.9408 -11.3307 108.5398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00047 0.00068 0.00091 0.00119 0.00215 0.00299 0.00338 0.00374 0.00403 0.00511 0.00610 0.00662 0.00700 0.00779 0.00899 0.01007 0.01029 0.01113 0.01192 0.01232 0.01267 0.01347 0.01410 0.01485 0.01520 0.01623 0.01683 0.01791 0.01883 0.02182 0.02267 0.02361 0.02412 0.02467 0.02626 0.02731 0.02811 0.02959 0.03095 0.03257 0.03302 0.03607 0.03825 0.04073 0.04339 0.05033 0.05386 0.05892 0.06255 0.06458 0.06826 0.07657 0.07823 0.08583 0.09646 0.10189 0.10949 0.13099 0.13607 0.16024 0.18007 0.20388 0.26605 0.29759 0.33014 0.35223 0.37158 0.38684 0.39728 0.40244 0.41878 0.42814 0.46099 0.46396 0.47313 0.48092 0.48885 0.50084 0.50350 0.52687 0.53309 0.53699 0.53859 0.53901 0.54071 0.93710 Angle between quadratic step and forces= 72.67 degrees. 1 2 3 0.00130340 0.00000757 0.00000000 0.00000634 0.00000164 0.00000164 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.60069 2.71832 2.60108 2.88416 1.92362 1.90382 2.91712 3.00847 1.81857 1.84408 3.56509 1.83300 1.92710 1.81983 2.92375 1.82173 1.86006 3.30346 1.84012 3.10272 1.89179 3.63030 1.83896 3.17529 1.83305 1.81944 3.35794 1.88074 1.81776 3.50957 1.84437 1.85599 1.89655 2.01674 1.89338 1.92236 1.87713 1.85251 1.95034 2.05061 1.94342 2.76065 1.94097 2.02691 1.87127 1.86605 1.94241 1.87592 1.82507 1.88231 1.97742 2.08196 1.86957 2.17429 1.88824 1.74667 1.64376 1.84096 1.91444 1.89732 2.78727 1.82388 1.76759 2.07906 1.67268 2.23526 1.61474 1.87375 1.89067 2.11480 1.88772 1.94481 1.85850 2.83130 3.02589 3.05944 3.12140 2.97002 3.01554 3.03702 2.93392 3.18773 3.12366 3.03493 3.30091 3.24057 3.33056 3.22012 -2.80723 1.19834 1.42758 -0.85003 -0.62972 -2.90733 0.09807 -2.07343 -2.15475 1.95693 0.43299 -1.58539 2.74020 0.72183 1.20847 -0.90100 0.55528 2.60523 -1.34219 1.56684 -0.45156 -2.44971 1.81508 -2.82084 -0.69056 0.99217 1.46194 -2.69096 -1.00823 -1.77553 2.19283 0.44403 2.53291 0.21809 -1.53071 2.30314 -1.59685 0.31117 1.39491 -0.65714 -1.61160 2.37000 0.00009 0.35273 -1.94886 1.96442 0.79648 -1.19015 -1.14395 -3.13058 0.56770 -1.12522 2.98348 -0.19776 1.89438 -0.00003 0.00005 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00031 0.00004 0.00005 0.00026 -0.00007 -0.00094 0.00057 0.00002 -0.00002 0.00097 0.00001 0.00011 0.00002 -0.00034 0.00007 0.00001 -0.00061 0.00001 0.00033 0.00000 -0.00114 0.00006 0.00069 0.00001 -0.00002 0.00045 -0.00004 0.00002 -0.00033 0.00002 -0.00004 0.00011 0.00004 0.00016 -0.00009 -0.00029 0.00005 -0.00033 -0.00054 -0.00024 -0.00052 0.00046 -0.00035 -0.00012 -0.00173 0.00044 -0.00012 0.00013 0.00039 0.00019 0.00162 0.00003 -0.00283 -0.00011 0.00208 -0.00134 -0.00002 -0.00081 -0.00112 0.00226 0.00032 -0.00014 0.00173 -0.00027 -0.00084 0.00074 -0.00002 0.00007 0.00029 0.00053 -0.00029 -0.00015 -0.00084 -0.00103 -0.00027 0.00026 -0.00066 -0.00006 0.00014 -0.00012 -0.00026 -0.00024 0.00016 0.00012 0.00011 0.00075 0.00077 0.00057 0.00179 0.00051 0.00173 0.00074 0.00195 -0.00123 -0.00128 0.00006 0.00001 -0.00028 0.00078 -0.00154 -0.00049 -0.00235 -0.00283 0.00286 0.00214 0.00272 0.00046 0.00041 0.00026 0.00021 -0.00096 0.00022 -0.00073 0.00120 0.00238 0.00143 0.00352 0.00142 -0.00033 0.00307 0.00097 -0.00078 0.00500 0.00723 0.00712 -0.00806 -0.00656 0.00055 0.00189 0.00112 -0.00046 0.00088 0.00011 -0.00192 -0.00219 -0.00287 -0.00314 -0.00118 -0.00115 -0.00142 0.00090 0.00075 -0.00024 0.00031 0.00004 0.00005 0.00027 -0.00007 -0.00094 0.00058 0.00002 -0.00003 0.00097 0.00001 0.00011 0.00002 -0.00034 0.00007 0.00001 -0.00061 0.00001 0.00033 0.00000 -0.00114 0.00006 0.00069 0.00001 -0.00002 0.00045 -0.00004 0.00002 -0.00033 0.00002 -0.00004 0.00011 0.00004 0.00016 -0.00009 -0.00029 0.00005 -0.00033 -0.00054 -0.00024 -0.00052 0.00046 -0.00035 -0.00012 -0.00173 0.00044 -0.00012 0.00014 0.00038 0.00019 0.00163 0.00003 -0.00283 -0.00011 0.00208 -0.00134 -0.00003 -0.00081 -0.00112 0.00226 0.00032 -0.00014 0.00173 -0.00027 -0.00084 0.00074 -0.00001 0.00006 0.00029 0.00053 -0.00029 -0.00015 -0.00085 -0.00103 -0.00027 0.00027 -0.00066 -0.00006 0.00013 -0.00012 -0.00026 -0.00024 0.00016 0.00013 0.00011 0.00075 0.00077 0.00057 0.00179 0.00051 0.00173 0.00074 0.00195 -0.00123 -0.00128 0.00006 0.00001 -0.00028 0.00078 -0.00155 -0.00049 -0.00235 -0.00283 0.00285 0.00214 0.00272 0.00046 0.00041 0.00026 0.00021 -0.00096 0.00022 -0.00073 0.00120 0.00238 0.00143 0.00352 0.00143 -0.00032 0.00307 0.00097 -0.00078 0.00501 0.00723 0.00712 -0.00806 -0.00656 0.00055 0.00189 0.00112 -0.00046 0.00088 0.00011 -0.00192 -0.00219 -0.00287 -0.00314 -0.00118 -0.00115 -0.00142 0.00090 0.00075 2.60045 2.71863 2.60112 2.88420 1.92388 1.90374 2.91618 3.00904 1.81859 1.84406 3.56606 1.83301 1.92721 1.81985 2.92341 1.82179 1.86006 3.30285 1.84013 3.10305 1.89179 3.62916 1.83902 3.17599 1.83306 1.81941 3.35839 1.88069 1.81778 3.50923 1.84439 1.85594 1.89666 2.01678 1.89354 1.92227 1.87684 1.85256 1.95000 2.05007 1.94318 2.76014 1.94142 2.02656 1.87115 1.86432 1.94284 1.87580 1.82521 1.88269 1.97760 2.08358 1.86960 2.17146 1.88813 1.74875 1.64242 1.84094 1.91363 1.89620 2.78953 1.82420 1.76745 2.08079 1.67241 2.23441 1.61548 1.87374 1.89074 2.11509 1.88825 1.94452 1.85835 2.83045 3.02486 3.05917 3.12166 2.96936 3.01548 3.03716 2.93380 3.18747 3.12342 3.03509 3.30103 3.24068 3.33132 3.22090 -2.80666 1.20013 1.42809 -0.84830 -0.62898 -2.90538 0.09685 -2.07470 -2.15469 1.95695 0.43271 -1.58461 2.73866 0.72134 1.20612 -0.90383 0.55813 2.60737 -1.33947 1.56730 -0.45114 -2.44944 1.81530 -2.82180 -0.69034 0.99144 1.46314 -2.68858 -1.00680 -1.77201 2.19426 0.44371 2.53598 0.21906 -1.53149 2.30815 -1.58962 0.31828 1.38685 -0.66369 -1.61105 2.37189 0.00121 0.35227 -1.94798 1.96453 0.79456 -1.19234 -1.14682 -3.13372 0.56652 -1.12637 2.98206 -0.19685 1.89513 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000010 0.005617 0.001309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.691527e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1091.6044444297 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0334485722 0.000000 1.376223 0.000000 1.438473 2.286982 0.000000 1.376431 2.328649 2.308120 0.000000 1.526229 2.356926 2.392219 2.322063 0.000000 2.125269 3.225379 2.804841 2.418130 1.017935 0.000000 2.182637 2.747079 2.634934 3.237453 1.007456 1.672683 0.000000 5.687520 6.978434 5.244936 5.767599 5.028872 4.253482 5.013841 0.000000 5.222574 6.041053 4.473543 6.096763 4.548555 4.454242 3.881343 3.552848 0.000000 3.108527 4.151202 1.872332 3.558127 3.554859 3.507419 3.628407 4.028452 3.628133 0.000000 3.592559 3.918424 3.610698 4.764342 2.597289 3.075096 1.592014 5.265799 3.102897 4.210850 0.000000 3.737623 3.929216 3.443018 5.020295 3.124686 3.704945 2.179252 5.630203 2.986717 3.989966 1.019780 0.000000 3.348046 4.596086 3.781279 3.107361 2.556890 1.543671 3.108415 3.345166 4.784099 3.858987 4.254107 4.906686 0.000000 3.334033 4.609361 3.799544 2.712164 2.948300 2.044086 3.687112 3.787651 5.480446 3.907617 4.985077 5.550874 0.964017 0.000000 4.227295 4.336556 4.429306 5.397401 3.155599 3.684382 2.193735 6.025847 3.812900 5.163217 0.963013 1.596458 4.887466 5.650592 0.000000 3.790914 5.099178 3.865330 3.691012 3.055016 2.110742 3.389225 2.372329 4.140867 3.477338 4.267284 4.833520 0.984299 1.571078 4.990574 0.000000 5.101844 5.987036 4.594706 5.893513 4.188887 3.965457 3.551142 3.125530 0.975847 3.912163 2.864039 3.076832 4.183160 4.975305 3.512953 3.566861 0.000000 4.570993 5.322921 4.241938 5.484293 3.544112 3.483515 2.779544 3.770993 1.542245 3.975153 1.925680 2.284193 4.012677 4.844425 2.545045 3.608386 0.973750 0.000000 4.754239 6.030374 4.308338 4.924893 4.124698 3.408742 4.109028 0.962347 3.044369 3.209941 4.445798 4.791589 2.715328 3.208426 5.254563 1.748116 2.635024 3.132107 0.000000 4.796422 5.954593 4.322679 5.226354 4.005598 3.443490 3.748925 1.579700 2.151797 3.347412 3.753800 4.086428 3.114044 3.788853 4.526510 2.269493 1.641888 2.215548 1.001092 0.000000 4.014372 5.076723 2.814375 4.429667 4.252253 4.078738 4.214004 3.538838 3.237193 0.969979 4.556466 4.320501 4.195035 4.317260 5.517800 3.600534 3.616648 3.911435 2.853802 2.986326 0.000000 4.141707 5.346181 3.195702 4.417002 4.112142 3.720208 4.122943 2.591338 3.078370 1.546514 4.525275 4.494510 3.540868 3.721454 5.472231 2.814532 3.230114 3.624044 1.921072 2.230044 0.973135 0.000000 3.548374 3.121595 2.822664 4.699357 4.346842 5.137265 4.080581 7.471777 5.384844 3.882102 4.221484 3.480217 6.395937 6.555094 4.744963 6.445598 5.825531 5.338744 6.553521 6.248914 4.550614 5.265720 0.000000 2.703646 2.507211 1.896447 3.786559 3.657881 4.380189 3.557944 6.798925 5.124173 3.126391 4.009588 3.429582 5.573930 5.662770 4.651400 5.648852 5.479871 5.027205 5.868741 5.674670 3.906708 4.573266 0.970008 0.000000 3.660686 2.874257 3.287400 4.791093 4.501174 5.390698 4.294804 8.163774 6.131033 4.637504 4.529969 3.879940 6.750344 6.884494 4.909706 6.926555 6.486564 5.898971 7.222874 6.924519 5.381322 6.041247 0.962805 1.528267 0.000000 5.289063 5.961829 4.144230 6.219795 5.141742 5.247683 4.560222 4.617752 1.886565 3.106589 3.938943 3.355495 5.742473 6.220350 4.723556 5.134299 2.815930 3.121704 4.046034 3.465394 2.662586 3.069612 4.444151 4.315801 5.335766 0.000000 4.748571 5.559607 3.521772 5.533508 4.754261 4.775915 4.350059 4.127639 2.220716 2.205110 4.086349 3.608046 5.160051 5.524618 4.974300 4.539658 2.979064 3.310015 3.504128 3.141091 1.680293 2.195299 4.299810 3.978454 5.208909 0.995243 0.000000 6.153248 6.800870 4.929850 7.045982 6.085654 6.175509 5.518506 5.138220 2.592769 3.749114 4.858273 4.225923 6.593197 7.034286 5.601210 5.928253 3.555247 3.972666 4.689570 4.160943 3.177410 3.638817 5.003563 4.959489 5.925917 0.961918 1.577032 0.000000 4.396533 4.441526 3.682145 5.703897 4.255911 4.868698 3.459174 6.325792 3.305698 4.015531 2.563588 1.547181 6.017510 6.543717 3.036789 5.833140 3.806849 3.303609 5.509995 4.838201 4.266859 4.731077 2.743530 3.016395 3.333454 2.802461 3.216482 3.469605 0.000000 4.668202 4.944570 3.723322 5.873472 4.556253 5.006645 3.816903 5.793565 2.704826 3.584505 2.981458 2.070638 5.959142 6.471354 3.608766 5.624317 3.395457 3.136738 5.037725 4.374858 3.641984 4.140982 3.137463 3.285889 3.903847 1.857183 2.366869 2.494724 0.975998 0.000000 4.024679 3.897979 3.263926 5.331027 4.213119 4.925468 3.575836 6.746397 4.033149 3.862882 3.070017 2.113940 6.152108 6.554690 3.566523 6.051164 4.530286 4.026543 5.878484 5.336312 4.275150 4.866918 1.776945 2.184601 2.397862 3.269209 3.470377 3.890193 0.982146 1.568815 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0849,-.5468,-.1104;3.0519,.3371,.3111;1.194,.139,-1.0077;2.551,-1.7018,-.6961;1.2687,-.9855,1.1024;.7608,-1.8492,.9227;.6777,-.2965,1.5392;-3.1023,-2.8359,-.5589;-2.9812,.5379,.5484;-.4142,-.1611,-1.9184;-.3604,.7135,2.2003;-.418,1.5828,1.6703;.0638,-3.1513,.4737;.6058,-3.5325,-.2264;-.1955,.9502,3.119;-.8251,-2.9679,.0928;-2.8505,-.2257,1.1419;-2.0803,.0163,1.6864;-2.3347,-2.2673,-.4421;-2.5944,-1.5513,.2075;-1.355,-.2024,-2.151;-1.6831,-1.031,-1.7602;1.6657,2.9126,-.7796;1.6848,1.9708,-1.0111;2.5223,3.0782,-.3724;-2.6223,1.7474,-.8542;-2.1698,1.0863,-1.4447;-3.2529,2.2315,-1.3958;-.6015,2.8223,.7627;-1.3231,2.6342,.1331;.2011,2.9942,.2234; 0.5029109 0.4350644 0.3189805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99544233811 -1012.99544234 1 1.009879429863e+03 -4.584843407378e+03 1.470397539319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.34% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.52D+01 1.06D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.56D+00 2.33D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.51D-02 2.17D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.73D-04 1.67D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.49D-07 3.78D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D-10 1.16D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.10D-13 3.20D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.90D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 539 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.545 0.624 98.736 0.574 1.386 85.405 111.523 0.237 113.554 2.094 2.727 105.068 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9962.500S Fri Sep 30 00:23:52 2022 -24.66359 -24.64718 -24.64685 -19.18350 -19.16100 -19.15950 -19.15853 -19.15079 -19.13771 -19.13738 -19.13557 -19.12757 -6.87561 -1.21269 -1.16941 -1.16622 -1.08449 -1.05502 -1.05147 -1.04200 -1.03966 -1.02967 -1.02524 -1.01909 -1.01006 -0.61140 -0.60065 -0.57919 -0.57357 -0.56944 -0.56776 -0.55689 -0.55096 -0.54621 -0.54260 -0.53273 -0.51282 -0.50459 -0.46846 -0.46223 -0.44228 -0.43710 -0.43309 -0.42622 -0.41921 -0.41204 -0.40539 -0.40071 -0.39474 -0.39137 -0.38269 -0.37799 -0.37711 -0.36086 -0.35879 -0.35325 -0.34917 -0.33827 -0.33527 -0.33202 -0.32551 -0.02283 0.00177 0.01321 0.01850 0.02919 0.05111 0.06162 0.06992 0.07661 0.08813 0.09113 0.10070 0.10805 0.11580 0.11714 0.12093 0.13209 0.13765 0.14042 0.14448 0.15340 0.16793 0.17149 0.17546 0.17808 0.18270 0.18670 0.19395 0.19940 0.20497 0.20747 0.21145 0.21323 0.22138 0.22934 0.23088 0.23572 0.23961 0.24318 0.25621 0.25747 0.25778 0.26130 0.26419 0.26911 0.27168 0.27362 0.27598 0.29296 0.29630 0.29686 0.30335 0.31041 0.31426 0.31794 0.32510 0.33404 0.33993 0.35061 0.35252 0.36844 0.38171 0.39388 0.40102 0.40770 0.41322 0.43080 0.43859 0.44519 0.46423 0.47658 0.49327 0.49692 0.50781 0.51634 0.52409 0.52864 0.54473 0.54935 0.55363 0.55618 0.56723 0.57399 0.58257 0.59273 0.59689 0.60476 0.62086 0.62873 0.63878 0.64641 0.66268 0.66817 0.67813 0.71715 0.78110 0.91968 0.92049 0.94151 0.95380 0.96540 0.96605 0.97578 0.98137 0.98399 1.00051 1.00721 1.01505 1.01923 1.03051 1.03433 1.03926 1.04235 1.04759 1.05968 1.06497 1.06752 1.07624 1.09040 1.09314 1.10855 1.12175 1.13079 1.13538 1.17317 1.23362 1.24118 1.24705 1.25724 1.26302 1.27505 1.29057 1.29610 1.31035 1.31491 1.32139 1.33736 1.34359 1.35158 1.36583 1.37189 1.38245 1.38641 1.39868 1.40129 1.41318 1.42206 1.43478 1.44513 1.44788 1.45790 1.46404 1.47372 1.47681 1.49291 1.50059 1.50826 1.51926 1.52410 1.53032 1.54317 1.54718 1.58184 1.58558 1.60298 1.61302 1.63321 1.65475 1.67558 1.69300 1.69610 1.71695 1.72795 1.74373 1.76464 1.77448 1.78435 1.80430 1.81833 1.82836 1.87195 1.97059 1.99200 1.99899 2.00638 2.01359 2.02484 2.05520 2.09624 2.10628 2.18114 2.19491 2.20890 2.23787 2.25280 2.26427 2.28682 2.29358 2.31445 2.33336 2.34141 2.37160 2.38957 2.40340 2.41592 2.43259 2.49851 2.51127 2.52286 2.54691 2.58167 2.61622 2.63983 2.66659 2.67548 2.69500 2.71619 2.73626 2.74269 2.78257 2.79883 2.83581 2.85417 2.89074 3.05292 3.06516 3.07165 3.09474 3.10226 3.10938 3.11649 3.11941 3.12975 3.14908 3.14966 3.15715 3.18303 3.18770 3.20408 3.21192 3.22226 3.25065 3.27217 3.27840 3.28668 3.29174 3.31082 3.32807 3.33222 3.35337 3.43555 3.61238 3.65983 3.66400 3.67310 3.69358 3.73588 3.74263 3.75678 3.77411 3.78732 3.79809 3.79961 3.81340 3.82406 3.84583 3.86824 3.87944 3.88796 3.89199 3.89729 3.90692 3.91238 3.91974 3.92622 3.93024 3.95543 3.98484 4.07709 4.24433 4.26883 4.39036 4.64200 4.66110 4.97664 4.99029 4.99271 4.99879 5.01036 5.01904 5.03463 5.04717 5.06562 5.31867 5.35679 5.36868 5.38592 5.39063 5.43844 5.44581 5.47055 5.51717 5.61963 5.63365 5.64201 5.65742 5.67568 5.69019 5.69943 5.71470 5.75635 6.33135 6.33406 6.36951 6.40240 6.41849 6.45252 6.55176 6.63332 6.67295 14.55996 49.86097 49.87493 49.89012 49.89228 49.90375 49.92697 49.93088 49.93658 49.95752 66.83071 66.84204 66.85124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.910047 -0.320249 -0.437928 -0.363559 -0.856964 0.526959 0.528300 0.312306 0.332841 0.302920 -0.806311 0.440194 -0.669245 0.282234 0.306799 0.414632 -0.621338 0.333696 -0.766786 0.421121 -0.608597 0.329777 -0.587731 0.298336 0.272304 -0.763254 0.410699 0.312249 -0.704551 0.360414 0.410686 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 0.910047 -0.320249 -0.437928 -0.363559 0.198294 -0.059319 0.027620 0.045199 -0.033358 0.024099 -0.017091 -0.040306 0.066549 -0.00000 -1.61175883e+00 -3.31897158e-01 3.62526881e-01 9.55451628e+01 6.23884967e-01 9.87358057e+01 5.74229685e-01 1.38598863e+00 8.54046659e+01 -2.0885 -1.2766 0.0005 0.0008 0.0009 2.5507 32.7943 42.8411 51.6967 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.7855 42.8391 51.6958 56.8596 65.2095 68.8641 70.2827 80.0755 87.2372 95.9981 115.9399 143.8333 155.1495 173.8641 185.2478 190.0938 203.8547 220.8851 224.6296 229.7740 253.6987 277.6344 294.5331 318.6969 327.2852 335.5938 345.7990 360.8231 365.7194 391.6083 406.3205 416.3655 464.3847 487.5191 494.4979 496.6151 506.9459 530.1223 548.9417 558.1697 567.1299 594.4169 610.7950 660.8153 683.9734 728.0437 733.1937 750.5503 801.2813 825.4107 874.0371 895.5370 983.1537 1008.9089 1027.4309 1102.6665 1118.9408 1135.0875 1196.7311 1335.6023 1642.0336 1647.7256 1649.5354 1663.5695 1670.2621 1689.2200 1700.7760 1723.9727 1755.9180 2748.7850 2829.7262 3035.0322 3117.0254 3232.5949 3446.1250 3482.0754 3591.6945 3621.5813 3655.6023 3667.8694 3728.8115 3753.2890 3851.5235 3862.7878 3872.7104 3877.7875 3878.8615 9.7573 5.7773 8.5098 5.6091 4.6909 6.7264 6.6321 5.5988 6.9557 6.9330 7.4001 3.2794 6.2577 5.6069 4.5763 5.4223 4.3121 1.6582 5.9893 5.7893 4.4722 6.5551 5.5982 3.1122 1.3591 5.7411 1.1954 1.4088 2.1820 1.3854 1.5724 2.3503 1.0592 5.3375 1.3419 2.4751 3.0618 1.0841 1.3790 1.1904 1.1062 1.1028 1.1258 1.0454 1.0753 1.0632 11.1358 1.0679 1.0597 1.0771 1.4084 2.8659 1.0932 1.0760 3.6275 1.6184 1.0527 1.4661 1.2823 1.4418 1.0740 1.0750 1.0824 1.0724 1.0708 1.0699 1.0676 1.0652 1.0630 1.0878 1.0811 1.0642 1.0697 1.0670 1.0634 1.0609 1.0647 1.0560 1.0531 1.0791 1.0579 1.0719 1.0677 1.0653 1.0659 1.0726 1.0665 0.0062 0.0062 0.0134 0.0107 0.0118 0.0188 0.0193 0.0212 0.0312 0.0376 0.0586 0.0400 0.0887 0.0999 0.0925 0.1154 0.1056 0.0477 0.1781 0.1801 0.1696 0.2977 0.2861 0.1862 0.0858 0.3810 0.0842 0.1081 0.1720 0.1252 0.1529 0.2401 0.1346 0.7474 0.1933 0.3596 0.4636 0.1795 0.2448 0.2185 0.2096 0.2296 0.2475 0.2690 0.2964 0.3320 3.5270 0.3544 0.4009 0.4324 0.6339 1.3542 0.6226 0.6453 2.2561 1.1594 0.7766 1.1130 1.0820 1.5153 1.7061 1.7196 1.7353 1.7485 1.7600 1.7987 1.8195 1.8654 1.9311 4.8426 5.1002 5.7758 6.1236 6.5693 7.4405 7.5790 8.0926 8.1605 8.2919 8.5532 8.6664 8.8963 9.3317 9.3651 9.4190 9.5025 9.4542 2.6758 9.1250 1.3423 6.3458 1.7568 1.7334 0.1151 0.7055 0.3372 3.6284 4.1846 30.5567 10.5712 1.9735 3.4894 2.6922 40.0450 46.4897 19.8200 13.5559 2.8341 12.6835 21.9701 39.2861 42.3773 18.5908 59.0430 89.0539 44.7114 87.7878 75.0786 17.6494 50.3375 0.1996 48.6853 32.8691 4.6414 35.7500 177.6680 55.2075 90.9651 50.6726 78.1288 20.6148 145.3664 273.2723 5.9592 73.6572 152.9465 235.0431 321.3759 161.3551 124.9234 116.4551 230.8863 294.9974 3.6002 460.6520 110.5113 149.8496 126.6727 51.3092 64.7553 64.6332 48.4158 38.2579 35.8686 23.5335 76.9690 2575.2350 947.6981 817.2463 1190.7301 1617.2932 629.0494 694.0403 464.2849 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EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9815,-1.7573,-.6041;-2.3355,-1.7433,-.8497;-.7396,-1.1497,.6771;-.3802,-2.994,-.6633;-.2895,-.8982,-1.6589;.7032,-1.1125,-1.7279;-.4487,.0961,-1.6265;4.2509,.3578,.1009;1.5773,2.6707,.4547;.7006,-.6059,1.7427;-.5687,1.682,-1.5566;-1.078,1.9772,-.7239;2.1793,-1.5627,-1.6909;2.1887,-2.4662,-1.3548;-.9855,2.1096,-2.3122;2.7059,-1.0104,-1.0692;1.9515,2.4126,-.4088;1.1752,2.2558,-.9752;3.3037,.1969,.0448;2.8692,1.0707,-.1787;1.4025,-.0784,2.1551;2.1645,-.1443,1.5535;-3.0902,.1897,1.4824;-2.3911,-.4583,1.3025;-3.85,-.1314,.9859;.6683,2.4803,2.0969;.9238,1.5298,2.2444;.8266,2.9512,2.9206;-1.7132,2.401,.6217;-.996,2.5166,1.2736;-2.3024,1.7001,.9769; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1091.6044444297 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0334485722 0.000000 1.376223 0.000000 1.438473 2.286982 0.000000 1.376431 2.328649 2.308120 0.000000 1.526229 2.356926 2.392219 2.322063 0.000000 2.125269 3.225379 2.804841 2.418130 1.017935 0.000000 2.182637 2.747079 2.634934 3.237453 1.007456 1.672683 0.000000 5.687520 6.978434 5.244936 5.767599 5.028872 4.253482 5.013841 0.000000 5.222574 6.041053 4.473543 6.096763 4.548555 4.454242 3.881343 3.552848 0.000000 3.108527 4.151202 1.872332 3.558127 3.554859 3.507419 3.628407 4.028452 3.628133 0.000000 3.592559 3.918424 3.610698 4.764342 2.597289 3.075096 1.592014 5.265799 3.102897 4.210850 0.000000 3.737623 3.929216 3.443018 5.020295 3.124686 3.704945 2.179252 5.630203 2.986717 3.989966 1.019780 0.000000 3.348046 4.596086 3.781279 3.107361 2.556890 1.543671 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4.294804 8.163774 6.131033 4.637504 4.529969 3.879940 6.750344 6.884494 4.909706 6.926555 6.486564 5.898971 7.222874 6.924519 5.381322 6.041247 0.962805 1.528267 0.000000 5.289063 5.961829 4.144230 6.219795 5.141742 5.247683 4.560222 4.617752 1.886565 3.106589 3.938943 3.355495 5.742473 6.220350 4.723556 5.134299 2.815930 3.121704 4.046034 3.465394 2.662586 3.069612 4.444151 4.315801 5.335766 0.000000 4.748571 5.559607 3.521772 5.533508 4.754261 4.775915 4.350059 4.127639 2.220716 2.205110 4.086349 3.608046 5.160051 5.524618 4.974300 4.539658 2.979064 3.310015 3.504128 3.141091 1.680293 2.195299 4.299810 3.978454 5.208909 0.995243 0.000000 6.153248 6.800870 4.929850 7.045982 6.085654 6.175509 5.518506 5.138220 2.592769 3.749114 4.858273 4.225923 6.593197 7.034286 5.601210 5.928253 3.555247 3.972666 4.689570 4.160943 3.177410 3.638817 5.003563 4.959489 5.925917 0.961918 1.577032 0.000000 4.396533 4.441526 3.682145 5.703897 4.255911 4.868698 3.459174 6.325792 3.305698 4.015531 2.563588 1.547181 6.017510 6.543717 3.036789 5.833140 3.806849 3.303609 5.509995 4.838201 4.266859 4.731077 2.743530 3.016395 3.333454 2.802461 3.216482 3.469605 0.000000 4.668202 4.944570 3.723322 5.873472 4.556253 5.006645 3.816903 5.793565 2.704826 3.584505 2.981458 2.070638 5.959142 6.471354 3.608766 5.624317 3.395457 3.136738 5.037725 4.374858 3.641984 4.140982 3.137463 3.285889 3.903847 1.857183 2.366869 2.494724 0.975998 0.000000 4.024679 3.897979 3.263926 5.331027 4.213119 4.925468 3.575836 6.746397 4.033149 3.862882 3.070017 2.113940 6.152108 6.554690 3.566523 6.051164 4.530286 4.026543 5.878484 5.336312 4.275150 4.866918 1.776945 2.184601 2.397862 3.269209 3.470377 3.890193 0.982146 1.568815 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0849,-.5468,-.1104;3.0519,.3371,.3111;1.194,.139,-1.0077;2.551,-1.7018,-.6961;1.2687,-.9855,1.1024;.7608,-1.8492,.9227;.6777,-.2965,1.5392;-3.1023,-2.8359,-.5589;-2.9812,.5379,.5484;-.4142,-.1611,-1.9184;-.3604,.7135,2.2003;-.418,1.5828,1.6703;.0638,-3.1513,.4737;.6058,-3.5325,-.2264;-.1955,.9502,3.119;-.8251,-2.9679,.0928;-2.8505,-.2257,1.1419;-2.0803,.0163,1.6864;-2.3347,-2.2673,-.4421;-2.5944,-1.5513,.2075;-1.355,-.2024,-2.151;-1.6831,-1.031,-1.7602;1.6657,2.9126,-.7796;1.6848,1.9708,-1.0111;2.5223,3.0782,-.3724;-2.6223,1.7474,-.8542;-2.1698,1.0863,-1.4447;-3.2529,2.2315,-1.3958;-.6015,2.8223,.7627;-1.3231,2.6342,.1331;.2011,2.9942,.2234; 0.5029109 0.4350644 0.3189805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99544233808 -1012.99544234 1 1.009879446108e+03 -4.584843417021e+03 1.470397532717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT92.300S Fri Sep 30 00:24:04 2022 -24.66359 -24.64718 -24.64685 -19.18350 -19.16100 -19.15950 -19.15853 -19.15079 -19.13771 -19.13738 -19.13557 -19.12757 -6.87561 -1.21269 -1.16941 -1.16622 -1.08449 -1.05502 -1.05147 -1.04200 -1.03966 -1.02967 -1.02524 -1.01909 -1.01006 -0.61140 -0.60065 -0.57919 -0.57357 -0.56944 -0.56776 -0.55689 -0.55096 -0.54621 -0.54260 -0.53273 -0.51282 -0.50459 -0.46846 -0.46223 -0.44228 -0.43710 -0.43309 -0.42622 -0.41921 -0.41204 -0.40539 -0.40071 -0.39474 -0.39137 -0.38269 -0.37799 -0.37711 -0.36086 -0.35879 -0.35325 -0.34917 -0.33827 -0.33527 -0.33202 -0.32551 -0.02283 0.00177 0.01321 0.01850 0.02919 0.05111 0.06162 0.06992 0.07661 0.08813 0.09113 0.10070 0.10805 0.11580 0.11714 0.12093 0.13209 0.13765 0.14042 0.14448 0.15340 0.16793 0.17149 0.17546 0.17808 0.18270 0.18670 0.19395 0.19940 0.20497 0.20747 0.21145 0.21323 0.22138 0.22934 0.23088 0.23572 0.23961 0.24318 0.25621 0.25747 0.25778 0.26130 0.26419 0.26911 0.27168 0.27362 0.27598 0.29296 0.29630 0.29686 0.30335 0.31041 0.31426 0.31794 0.32510 0.33404 0.33993 0.35061 0.35252 0.36844 0.38171 0.39388 0.40102 0.40770 0.41322 0.43080 0.43859 0.44519 0.46423 0.47658 0.49327 0.49692 0.50781 0.51634 0.52409 0.52864 0.54473 0.54935 0.55363 0.55618 0.56723 0.57399 0.58257 0.59273 0.59689 0.60476 0.62086 0.62873 0.63878 0.64641 0.66268 0.66817 0.67813 0.71715 0.78110 0.91968 0.92049 0.94151 0.95380 0.96540 0.96605 0.97578 0.98137 0.98399 1.00051 1.00721 1.01505 1.01923 1.03051 1.03433 1.03926 1.04235 1.04759 1.05968 1.06497 1.06752 1.07624 1.09040 1.09314 1.10855 1.12175 1.13079 1.13538 1.17317 1.23362 1.24118 1.24705 1.25724 1.26302 1.27505 1.29057 1.29610 1.31035 1.31491 1.32139 1.33736 1.34359 1.35158 1.36583 1.37189 1.38245 1.38641 1.39868 1.40129 1.41318 1.42206 1.43478 1.44513 1.44788 1.45790 1.46404 1.47372 1.47681 1.49291 1.50059 1.50826 1.51926 1.52410 1.53032 1.54317 1.54718 1.58184 1.58558 1.60298 1.61302 1.63321 1.65475 1.67558 1.69300 1.69610 1.71695 1.72795 1.74373 1.76464 1.77448 1.78435 1.80430 1.81833 1.82836 1.87195 1.97059 1.99200 1.99899 2.00638 2.01359 2.02484 2.05520 2.09624 2.10628 2.18114 2.19491 2.20890 2.23787 2.25280 2.26427 2.28682 2.29358 2.31445 2.33336 2.34141 2.37160 2.38957 2.40340 2.41592 2.43259 2.49851 2.51127 2.52286 2.54691 2.58167 2.61622 2.63983 2.66659 2.67548 2.69500 2.71619 2.73626 2.74269 2.78257 2.79883 2.83581 2.85417 2.89074 3.05292 3.06516 3.07165 3.09474 3.10226 3.10938 3.11649 3.11941 3.12975 3.14908 3.14966 3.15715 3.18303 3.18770 3.20408 3.21192 3.22226 3.25065 3.27217 3.27840 3.28668 3.29174 3.31082 3.32807 3.33222 3.35337 3.43555 3.61238 3.65983 3.66400 3.67310 3.69358 3.73588 3.74263 3.75678 3.77411 3.78732 3.79809 3.79961 3.81340 3.82406 3.84583 3.86824 3.87944 3.88796 3.89199 3.89729 3.90692 3.91238 3.91974 3.92622 3.93024 3.95543 3.98484 4.07709 4.24433 4.26883 4.39036 4.64200 4.66110 4.97664 4.99029 4.99271 4.99879 5.01036 5.01904 5.03463 5.04717 5.06562 5.31867 5.35679 5.36868 5.38592 5.39063 5.43844 5.44581 5.47055 5.51717 5.61963 5.63365 5.64201 5.65742 5.67568 5.69019 5.69943 5.71470 5.75635 6.33135 6.33406 6.36951 6.40240 6.41849 6.45252 6.55176 6.63332 6.67295 14.55997 49.86097 49.87493 49.89012 49.89228 49.90375 49.92697 49.93088 49.93658 49.95752 66.83071 66.84204 66.85124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.910048 -0.320249 -0.437928 -0.363560 -0.856964 0.526959 0.528300 0.312306 0.332841 0.302920 -0.806311 0.440194 -0.669246 0.282234 0.306799 0.414632 -0.621338 0.333696 -0.766785 0.421121 -0.608598 0.329777 -0.587731 0.298336 0.272304 -0.763253 0.410699 0.312249 -0.704551 0.360415 0.410686 -0.00000 -4.0967 -0.8436 0.9215 4.2829 -82.0286 -76.8046 -80.0104 6.7495 7.6215 4.0972 -2.4141 2.8099 -0.3959 6.7495 7.6215 4.0972 -51.3601 -45.4240 42.2462 -17.9727 18.0761 -30.9096 3.7991 11.4856 -23.8425 8.0298 -1826.4290 -1640.6165 -641.7196 81.6608 110.4322 66.5204 67.1456 -6.8634 36.2547 -416.3291 -446.1778 -408.1999 -24.5039 68.0972 -22.0552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-073 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9954423 RMSD=4.054e-09 Dipole=1.2791303,1.0945675,-0.0713655 Quadrupole=6.9206432,-6.1747942,-0.745849,-3.4451207,3.902669,0.1242282 PG=C01 [X(B1F3H18O9)] 0 -0.9814599486 -1.757294154 -0.6041214755 0 -2.3355267336 -1.7432578989 -0.8496751688 0 -0.7396200417 -1.1496721332 0.6770938949 0 -0.3801674294 -2.9940285126 -0.6632654944 0 -0.2895211749 -0.8982076772 -1.6589042246 0 0.7032103534 -1.1124870468 -1.7278994655 0 -0.4487445709 0.0960574236 -1.6264738473 0 4.2508550656 0.3578168987 0.1009073866 0 1.5772560817 2.6706969761 0.4547214368 0 0.700626031 -0.6058689744 1.74273741 0 -0.5686624648 1.6820108008 -1.5566215378 0 -1.0779903278 1.9771614582 -0.723901835 0 2.1793116212 -1.5626824508 -1.6908868475 0 2.1886878511 -2.4661525292 -1.3547592928 0 -0.9854875018 2.1095624209 -2.3121685168 0 2.7059376572 -1.0104087129 -1.0691927581 0 1.9515232576 2.412628533 -0.4087609694 0 1.1751666613 2.2558367573 -0.9752203747 0 3.3037131208 0.1969439173 0.0447526245 0 2.8691510449 1.0706833506 -0.1786776361 0 1.4024662349 -0.0783989807 2.1551152187 0 2.1644736071 -0.1443194111 1.5534580448 0 -3.0901640137 0.1896580969 1.482430466 0 -2.3910948732 -0.4582965114 1.3025079882 0 -3.850044462 -0.1314051586 0.9859500455 0 0.6682804456 2.4803004018 2.0968665458 0 0.9237894071 1.5297941828 2.2443865588 0 0.8266375316 2.9511972083 2.9205564449 0 -1.7131882922 2.4010020827 0.6217027913 0 -0.9960409918 2.5166078172 1.2735524438 0 -2.3023692728 1.7000861248 0.9769409228 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9815,-1.7573,-.6041;-2.3355,-1.7433,-.8497;-.7396,-1.1497,.6771;-.3802,-2.994,-.6633;-.2895,-.8982,-1.6589;.7032,-1.1125,-1.7279;-.4487,.0961,-1.6265;4.2509,.3578,.1009;1.5773,2.6707,.4547;.7006,-.6059,1.7427;-.5687,1.682,-1.5566;-1.078,1.9772,-.7239;2.1793,-1.5627,-1.6909;2.1887,-2.4662,-1.3548;-.9855,2.1096,-2.3122;2.7059,-1.0104,-1.0692;1.9515,2.4126,-.4088;1.1752,2.2558,-.9752;3.3037,.1969,.0448;2.8692,1.0707,-.1787;1.4025,-.0784,2.1551;2.1645,-.1443,1.5535;-3.0902,.1897,1.4824;-2.3911,-.4583,1.3025;-3.85,-.1314,.9859;.6683,2.4803,2.0969;.9238,1.5298,2.2444;.8266,2.9512,2.9206;-1.7132,2.401,.6217;-.996,2.5166,1.2736;-2.3024,1.7001,.9769; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1091.6044444297 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0334485722 0.000000 1.376223 0.000000 1.438473 2.286982 0.000000 1.376431 2.328649 2.308120 0.000000 1.526229 2.356926 2.392219 2.322063 0.000000 2.125269 3.225379 2.804841 2.418130 1.017935 0.000000 2.182637 2.747079 2.634934 3.237453 1.007456 1.672683 0.000000 5.687520 6.978434 5.244936 5.767599 5.028872 4.253482 5.013841 0.000000 5.222574 6.041053 4.473543 6.096763 4.548555 4.454242 3.881343 3.552848 0.000000 3.108527 4.151202 1.872332 3.558127 3.554859 3.507419 3.628407 4.028452 3.628133 0.000000 3.592559 3.918424 3.610698 4.764342 2.597289 3.075096 1.592014 5.265799 3.102897 4.210850 0.000000 3.737623 3.929216 3.443018 5.020295 3.124686 3.704945 2.179252 5.630203 2.986717 3.989966 1.019780 0.000000 3.348046 4.596086 3.781279 3.107361 2.556890 1.543671 3.108415 3.345166 4.784099 3.858987 4.254107 4.906686 0.000000 3.334033 4.609361 3.799544 2.712164 2.948300 2.044086 3.687112 3.787651 5.480446 3.907617 4.985077 5.550874 0.964017 0.000000 4.227295 4.336556 4.429306 5.397401 3.155599 3.684382 2.193735 6.025847 3.812900 5.163217 0.963013 1.596458 4.887466 5.650592 0.000000 3.790914 5.099178 3.865330 3.691012 3.055016 2.110742 3.389225 2.372329 4.140867 3.477338 4.267284 4.833520 0.984299 1.571078 4.990574 0.000000 5.101844 5.987036 4.594706 5.893513 4.188887 3.965457 3.551142 3.125530 0.975847 3.912163 2.864039 3.076832 4.183160 4.975305 3.512953 3.566861 0.000000 4.570993 5.322921 4.241938 5.484293 3.544112 3.483515 2.779544 3.770993 1.542245 3.975153 1.925680 2.284193 4.012677 4.844425 2.545045 3.608386 0.973750 0.000000 4.754239 6.030374 4.308338 4.924893 4.124698 3.408742 4.109028 0.962347 3.044369 3.209941 4.445798 4.791589 2.715328 3.208426 5.254563 1.748116 2.635024 3.132107 0.000000 4.796422 5.954593 4.322679 5.226354 4.005598 3.443490 3.748925 1.579700 2.151797 3.347412 3.753800 4.086428 3.114044 3.788853 4.526510 2.269493 1.641888 2.215548 1.001092 0.000000 4.014372 5.076723 2.814375 4.429667 4.252253 4.078738 4.214004 3.538838 3.237193 0.969979 4.556466 4.320501 4.195035 4.317260 5.517800 3.600534 3.616648 3.911435 2.853802 2.986326 0.000000 4.141707 5.346181 3.195702 4.417002 4.112142 3.720208 4.122943 2.591338 3.078370 1.546514 4.525275 4.494510 3.540868 3.721454 5.472231 2.814532 3.230114 3.624044 1.921072 2.230044 0.973135 0.000000 3.548374 3.121595 2.822664 4.699357 4.346842 5.137265 4.080581 7.471777 5.384844 3.882102 4.221484 3.480217 6.395937 6.555094 4.744963 6.445598 5.825531 5.338744 6.553521 6.248914 4.550614 5.265720 0.000000 2.703646 2.507211 1.896447 3.786559 3.657881 4.380189 3.557944 6.798925 5.124173 3.126391 4.009588 3.429582 5.573930 5.662770 4.651400 5.648852 5.479871 5.027205 5.868741 5.674670 3.906708 4.573266 0.970008 0.000000 3.660686 2.874257 3.287400 4.791093 4.501174 5.390698 4.294804 8.163774 6.131033 4.637504 4.529969 3.879940 6.750344 6.884494 4.909706 6.926555 6.486564 5.898971 7.222874 6.924519 5.381322 6.041247 0.962805 1.528267 0.000000 5.289063 5.961829 4.144230 6.219795 5.141742 5.247683 4.560222 4.617752 1.886565 3.106589 3.938943 3.355495 5.742473 6.220350 4.723556 5.134299 2.815930 3.121704 4.046034 3.465394 2.662586 3.069612 4.444151 4.315801 5.335766 0.000000 4.748571 5.559607 3.521772 5.533508 4.754261 4.775915 4.350059 4.127639 2.220716 2.205110 4.086349 3.608046 5.160051 5.524618 4.974300 4.539658 2.979064 3.310015 3.504128 3.141091 1.680293 2.195299 4.299810 3.978454 5.208909 0.995243 0.000000 6.153248 6.800870 4.929850 7.045982 6.085654 6.175509 5.518506 5.138220 2.592769 3.749114 4.858273 4.225923 6.593197 7.034286 5.601210 5.928253 3.555247 3.972666 4.689570 4.160943 3.177410 3.638817 5.003563 4.959489 5.925917 0.961918 1.577032 0.000000 4.396533 4.441526 3.682145 5.703897 4.255911 4.868698 3.459174 6.325792 3.305698 4.015531 2.563588 1.547181 6.017510 6.543717 3.036789 5.833140 3.806849 3.303609 5.509995 4.838201 4.266859 4.731077 2.743530 3.016395 3.333454 2.802461 3.216482 3.469605 0.000000 4.668202 4.944570 3.723322 5.873472 4.556253 5.006645 3.816903 5.793565 2.704826 3.584505 2.981458 2.070638 5.959142 6.471354 3.608766 5.624317 3.395457 3.136738 5.037725 4.374858 3.641984 4.140982 3.137463 3.285889 3.903847 1.857183 2.366869 2.494724 0.975998 0.000000 4.024679 3.897979 3.263926 5.331027 4.213119 4.925468 3.575836 6.746397 4.033149 3.862882 3.070017 2.113940 6.152108 6.554690 3.566523 6.051164 4.530286 4.026543 5.878484 5.336312 4.275150 4.866918 1.776945 2.184601 2.397862 3.269209 3.470377 3.890193 0.982146 1.568815 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0849,-.5468,-.1104;3.0519,.3371,.3111;1.194,.139,-1.0077;2.551,-1.7018,-.6961;1.2687,-.9855,1.1024;.7608,-1.8492,.9227;.6777,-.2965,1.5392;-3.1023,-2.8359,-.5589;-2.9812,.5379,.5484;-.4142,-.1611,-1.9184;-.3604,.7135,2.2003;-.418,1.5828,1.6703;.0638,-3.1513,.4737;.6058,-3.5325,-.2264;-.1955,.9502,3.119;-.8251,-2.9679,.0928;-2.8505,-.2257,1.1419;-2.0803,.0163,1.6864;-2.3347,-2.2673,-.4421;-2.5944,-1.5513,.2075;-1.355,-.2024,-2.151;-1.6831,-1.031,-1.7602;1.6657,2.9126,-.7796;1.6848,1.9708,-1.0111;2.5223,3.0782,-.3724;-2.6223,1.7474,-.8542;-2.1698,1.0863,-1.4447;-3.2529,2.2315,-1.3958;-.6015,2.8223,.7627;-1.3231,2.6342,.1331;.2011,2.9942,.2234; 0.5029109 0.4350644 0.3189805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99544233808 -1012.99544234 1 1.009879446108e+03 -4.584843417021e+03 1.470397532717e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.5186 164.90 0.0175 0.000 61 62 0.66894 61 63 0.18922 -1012.71913759 2 Singlet-A 7.6060 163.01 0.0615 0.000 60 62 0.69152 3 Singlet-A 7.7354 160.28 0.0344 0.000 58 62 0.44950 59 62 0.50954 4 Singlet-A 7.7932 159.09 0.0488 0.000 58 62 0.51475 59 62 -0.40465 59 63 -0.18319 61 65 -0.11328 5 Singlet-A 8.0344 154.32 0.0389 0.000 57 62 0.65104 57 64 0.20145 6 Singlet-A 8.0892 153.27 0.0138 0.000 55 62 0.15119 56 62 0.64300 56 63 -0.17234 7 Singlet-A 8.1945 151.30 0.0634 0.000 55 62 0.59849 55 63 -0.18835 55 66 0.10470 56 62 -0.14072 61 63 -0.16510 8 Singlet-A 8.1976 151.24 0.0163 0.000 55 62 0.16973 59 62 -0.14543 59 65 0.11639 61 62 -0.20218 61 63 0.56086 61 65 0.18629 9 Singlet-A 8.2825 149.69 0.0516 0.000 54 62 0.63610 54 63 0.14512 54 64 -0.10294 54 65 -0.10621 56 63 -0.10769 10 Singlet-A 8.4156 147.33 0.0173 0.000 59 62 -0.17753 59 63 0.44436 59 65 0.11245 61 63 -0.25849 61 64 0.26017 61 65 0.27884 11 Singlet-A 8.4248 147.17 0.0026 0.000 60 63 0.66926 60 66 -0.10605 12 Singlet-A 8.5017 145.83 0.0042 0.000 59 63 -0.26623 59 64 -0.15565 61 64 0.57911 61 66 -0.12587 13 Singlet-A 8.5690 144.69 0.0090 0.000 58 63 0.61202 58 66 -0.10120 59 63 0.14825 60 64 -0.17769 14 Singlet-A 8.6534 143.28 0.0160 0.000 59 63 0.17850 60 63 -0.10586 60 64 0.60442 61 65 -0.22566 15 Singlet-A 8.6585 143.19 0.0032 0.000 58 63 0.21341 59 63 -0.27333 60 64 0.25460 61 63 -0.12093 61 65 0.49911 61 66 0.11627 16 Singlet-A 8.7230 142.14 0.0166 0.000 57 62 0.17871 57 63 -0.10893 57 64 -0.28639 57 66 0.15608 58 64 0.45032 59 64 0.28587 61 64 0.11029 17 Singlet-A 8.7877 141.09 0.0276 0.000 52 62 -0.27379 53 62 0.41404 56 62 -0.12814 56 63 -0.33019 57 63 -0.12881 59 64 0.14961 59 65 0.15550 18 Singlet-A 8.8208 140.56 0.0000 0.000 51 62 -0.15218 53 62 -0.12699 56 63 0.22729 57 64 0.10638 58 64 -0.15494 58 65 -0.10925 59 64 0.37583 59 65 0.37041 61 64 0.14962 19 Singlet-A 8.8700 139.78 0.0011 0.000 50 62 -0.10104 51 62 -0.12645 52 62 -0.28222 56 63 0.24264 57 64 0.10543 60 65 0.48030 20 Singlet-A 8.8819 139.59 0.0134 0.000 52 62 0.10453 56 63 -0.12732 57 62 -0.12896 57 63 0.29959 57 64 0.36520 57 66 -0.16001 58 64 0.23947 59 64 0.27649 59 65 -0.13498 60 65 0.11433 PT7371.500S Fri Sep 30 00:39:26 2022 -24.66359 -24.64718 -24.64685 -19.18350 -19.16100 -19.15950 -19.15853 -19.15079 -19.13771 -19.13738 -19.13557 -19.12757 -6.87561 -1.21269 -1.16941 -1.16622 -1.08449 -1.05502 -1.05147 -1.04200 -1.03966 -1.02967 -1.02524 -1.01909 -1.01006 -0.61140 -0.60065 -0.57919 -0.57357 -0.56944 -0.56776 -0.55689 -0.55096 -0.54621 -0.54260 -0.53273 -0.51282 -0.50459 -0.46846 -0.46223 -0.44228 -0.43710 -0.43309 -0.42622 -0.41921 -0.41204 -0.40539 -0.40071 -0.39474 -0.39137 -0.38269 -0.37799 -0.37711 -0.36086 -0.35879 -0.35325 -0.34917 -0.33827 -0.33527 -0.33202 -0.32551 -0.02283 0.00177 0.01321 0.01850 0.02919 0.05111 0.06162 0.06992 0.07661 0.08813 0.09113 0.10070 0.10805 0.11580 0.11714 0.12093 0.13209 0.13765 0.14042 0.14448 0.15340 0.16793 0.17149 0.17546 0.17808 0.18270 0.18670 0.19395 0.19940 0.20497 0.20747 0.21145 0.21323 0.22138 0.22934 0.23088 0.23572 0.23961 0.24318 0.25621 0.25747 0.25778 0.26130 0.26419 0.26911 0.27168 0.27362 0.27598 0.29296 0.29630 0.29686 0.30335 0.31041 0.31426 0.31794 0.32510 0.33404 0.33993 0.35061 0.35252 0.36844 0.38171 0.39388 0.40102 0.40770 0.41322 0.43080 0.43859 0.44519 0.46423 0.47658 0.49327 0.49692 0.50781 0.51634 0.52409 0.52864 0.54473 0.54935 0.55363 0.55618 0.56723 0.57399 0.58257 0.59273 0.59689 0.60476 0.62086 0.62873 0.63878 0.64641 0.66268 0.66817 0.67813 0.71715 0.78110 0.91968 0.92049 0.94151 0.95380 0.96540 0.96605 0.97578 0.98137 0.98399 1.00051 1.00721 1.01505 1.01923 1.03051 1.03433 1.03926 1.04235 1.04759 1.05968 1.06497 1.06752 1.07624 1.09040 1.09314 1.10855 1.12175 1.13079 1.13538 1.17317 1.23362 1.24118 1.24705 1.25724 1.26302 1.27505 1.29057 1.29610 1.31035 1.31491 1.32139 1.33736 1.34359 1.35158 1.36583 1.37189 1.38245 1.38641 1.39868 1.40129 1.41318 1.42206 1.43478 1.44513 1.44788 1.45790 1.46404 1.47372 1.47681 1.49291 1.50059 1.50826 1.51926 1.52410 1.53032 1.54317 1.54718 1.58184 1.58558 1.60298 1.61302 1.63321 1.65475 1.67558 1.69300 1.69610 1.71695 1.72795 1.74373 1.76464 1.77448 1.78435 1.80430 1.81833 1.82836 1.87195 1.97059 1.99200 1.99899 2.00638 2.01359 2.02484 2.05520 2.09624 2.10628 2.18114 2.19491 2.20890 2.23787 2.25280 2.26427 2.28682 2.29358 2.31445 2.33336 2.34141 2.37160 2.38957 2.40340 2.41592 2.43259 2.49851 2.51127 2.52286 2.54691 2.58167 2.61622 2.63983 2.66659 2.67548 2.69500 2.71619 2.73626 2.74269 2.78257 2.79883 2.83581 2.85417 2.89074 3.05292 3.06516 3.07165 3.09474 3.10226 3.10938 3.11649 3.11941 3.12975 3.14908 3.14966 3.15715 3.18303 3.18770 3.20408 3.21192 3.22226 3.25065 3.27217 3.27840 3.28668 3.29174 3.31082 3.32807 3.33222 3.35337 3.43555 3.61238 3.65983 3.66400 3.67310 3.69358 3.73588 3.74263 3.75678 3.77411 3.78732 3.79809 3.79961 3.81340 3.82406 3.84583 3.86824 3.87944 3.88796 3.89199 3.89729 3.90692 3.91238 3.91974 3.92622 3.93024 3.95543 3.98484 4.07709 4.24433 4.26883 4.39036 4.64200 4.66110 4.97664 4.99029 4.99271 4.99879 5.01036 5.01904 5.03463 5.04717 5.06562 5.31867 5.35679 5.36868 5.38592 5.39063 5.43844 5.44581 5.47055 5.51717 5.61963 5.63365 5.64201 5.65742 5.67568 5.69019 5.69943 5.71470 5.75635 6.33135 6.33406 6.36951 6.40240 6.41849 6.45252 6.55176 6.63332 6.67295 14.55997 49.86097 49.87493 49.89012 49.89228 49.90375 49.92697 49.93088 49.93658 49.95752 66.83071 66.84204 66.85124 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.910048 -0.320249 -0.437928 -0.363560 -0.856964 0.526959 0.528300 0.312306 0.332841 0.302920 -0.806311 0.440194 -0.669246 0.282234 0.306799 0.414632 -0.621338 0.333696 -0.766785 0.421121 -0.608598 0.329777 -0.587731 0.298336 0.272304 -0.763253 0.410699 0.312249 -0.704551 0.360415 0.410686 -0.00000 -4.0967 -0.8436 0.9215 4.2829 -82.0286 -76.8046 -80.0104 6.7495 7.6215 4.0972 -2.4141 2.8099 -0.3959 6.7495 7.6215 4.0972 -51.3601 -45.4240 42.2462 -17.9727 18.0761 -30.9096 3.7991 11.4856 -23.8425 8.0298 -1826.4290 -1640.6165 -641.7196 81.6608 110.4322 66.5204 67.1456 -6.8634 36.2547 -416.3291 -446.1778 -408.1999 -24.5039 68.0972 -22.0552 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-073 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9954423 RMSD=4.054e-09 PG=C01 [X(B1F3H18O9)] 0 -0.9814599486 -1.757294154 -0.6041214755 0 -2.3355267336 -1.7432578989 -0.8496751688 0 -0.7396200417 -1.1496721332 0.6770938949 0 -0.3801674294 -2.9940285126 -0.6632654944 0 -0.2895211749 -0.8982076772 -1.6589042246 0 0.7032103534 -1.1124870468 -1.7278994655 0 -0.4487445709 0.0960574236 -1.6264738473 0 4.2508550656 0.3578168987 0.1009073866 0 1.5772560817 2.6706969761 0.4547214368 0 0.700626031 -0.6058689744 1.74273741 0 -0.5686624648 1.6820108008 -1.5566215378 0 -1.0779903278 1.9771614582 -0.723901835 0 2.1793116212 -1.5626824508 -1.6908868475 0 2.1886878511 -2.4661525292 -1.3547592928 0 -0.9854875018 2.1095624209 -2.3121685168 0 2.7059376572 -1.0104087129 -1.0691927581 0 1.9515232576 2.412628533 -0.4087609694 0 1.1751666613 2.2558367573 -0.9752203747 0 3.3037131208 0.1969439173 0.0447526245 0 2.8691510449 1.0706833506 -0.1786776361 0 1.4024662349 -0.0783989807 2.1551152187 0 2.1644736071 -0.1443194111 1.5534580448 0 -3.0901640137 0.1896580969 1.482430466 0 -2.3910948732 -0.4582965114 1.3025079882 0 -3.850044462 -0.1314051586 0.9859500455 0 0.6682804456 2.4803004018 2.0968665458 0 0.9237894071 1.5297941828 2.2443865588 0 0.8266375316 2.9511972083 2.9205564449 0 -1.7131882922 2.4010020827 0.6217027913 0 -0.9960409918 2.5166078172 1.2735524438 0 -2.3023692728 1.7000861248 0.9769409228 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9815,-1.7573,-.6041;-2.3355,-1.7433,-.8497;-.7396,-1.1497,.6771;-.3802,-2.994,-.6633;-.2895,-.8982,-1.6589;.7032,-1.1125,-1.7279;-.4487,.0961,-1.6265;4.2509,.3578,.1009;1.5773,2.6707,.4547;.7006,-.6059,1.7427;-.5687,1.682,-1.5566;-1.078,1.9772,-.7239;2.1793,-1.5627,-1.6909;2.1887,-2.4662,-1.3548;-.9855,2.1096,-2.3122;2.7059,-1.0104,-1.0692;1.9515,2.4126,-.4088;1.1752,2.2558,-.9752;3.3037,.1969,.0448;2.8692,1.0707,-.1787;1.4025,-.0784,2.1551;2.1645,-.1443,1.5535;-3.0902,.1897,1.4824;-2.3911,-.4583,1.3025;-3.85,-.1314,.9859;.6683,2.4803,2.0969;.9238,1.5298,2.2444;.8266,2.9512,2.9206;-1.7132,2.401,.6217;-.996,2.5166,1.2736;-2.3024,1.7001,.9769; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF29 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1091.6044444297 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0334485722 0.000000 1.376223 0.000000 1.438473 2.286982 0.000000 1.376431 2.328649 2.308120 0.000000 1.526229 2.356926 2.392219 2.322063 0.000000 2.125269 3.225379 2.804841 2.418130 1.017935 0.000000 2.182637 2.747079 2.634934 3.237453 1.007456 1.672683 0.000000 5.687520 6.978434 5.244936 5.767599 5.028872 4.253482 5.013841 0.000000 5.222574 6.041053 4.473543 6.096763 4.548555 4.454242 3.881343 3.552848 0.000000 3.108527 4.151202 1.872332 3.558127 3.554859 3.507419 3.628407 4.028452 3.628133 0.000000 3.592559 3.918424 3.610698 4.764342 2.597289 3.075096 1.592014 5.265799 3.102897 4.210850 0.000000 3.737623 3.929216 3.443018 5.020295 3.124686 3.704945 2.179252 5.630203 2.986717 3.989966 1.019780 0.000000 3.348046 4.596086 3.781279 3.107361 2.556890 1.543671 3.108415 3.345166 4.784099 3.858987 4.254107 4.906686 0.000000 3.334033 4.609361 3.799544 2.712164 2.948300 2.044086 3.687112 3.787651 5.480446 3.907617 4.985077 5.550874 0.964017 0.000000 4.227295 4.336556 4.429306 5.397401 3.155599 3.684382 2.193735 6.025847 3.812900 5.163217 0.963013 1.596458 4.887466 5.650592 0.000000 3.790914 5.099178 3.865330 3.691012 3.055016 2.110742 3.389225 2.372329 4.140867 3.477338 4.267284 4.833520 0.984299 1.571078 4.990574 0.000000 5.101844 5.987036 4.594706 5.893513 4.188887 3.965457 3.551142 3.125530 0.975847 3.912163 2.864039 3.076832 4.183160 4.975305 3.512953 3.566861 0.000000 4.570993 5.322921 4.241938 5.484293 3.544112 3.483515 2.779544 3.770993 1.542245 3.975153 1.925680 2.284193 4.012677 4.844425 2.545045 3.608386 0.973750 0.000000 4.754239 6.030374 4.308338 4.924893 4.124698 3.408742 4.109028 0.962347 3.044369 3.209941 4.445798 4.791589 2.715328 3.208426 5.254563 1.748116 2.635024 3.132107 0.000000 4.796422 5.954593 4.322679 5.226354 4.005598 3.443490 3.748925 1.579700 2.151797 3.347412 3.753800 4.086428 3.114044 3.788853 4.526510 2.269493 1.641888 2.215548 1.001092 0.000000 4.014372 5.076723 2.814375 4.429667 4.252253 4.078738 4.214004 3.538838 3.237193 0.969979 4.556466 4.320501 4.195035 4.317260 5.517800 3.600534 3.616648 3.911435 2.853802 2.986326 0.000000 4.141707 5.346181 3.195702 4.417002 4.112142 3.720208 4.122943 2.591338 3.078370 1.546514 4.525275 4.494510 3.540868 3.721454 5.472231 2.814532 3.230114 3.624044 1.921072 2.230044 0.973135 0.000000 3.548374 3.121595 2.822664 4.699357 4.346842 5.137265 4.080581 7.471777 5.384844 3.882102 4.221484 3.480217 6.395937 6.555094 4.744963 6.445598 5.825531 5.338744 6.553521 6.248914 4.550614 5.265720 0.000000 2.703646 2.507211 1.896447 3.786559 3.657881 4.380189 3.557944 6.798925 5.124173 3.126391 4.009588 3.429582 5.573930 5.662770 4.651400 5.648852 5.479871 5.027205 5.868741 5.674670 3.906708 4.573266 0.970008 0.000000 3.660686 2.874257 3.287400 4.791093 4.501174 5.390698 4.294804 8.163774 6.131033 4.637504 4.529969 3.879940 6.750344 6.884494 4.909706 6.926555 6.486564 5.898971 7.222874 6.924519 5.381322 6.041247 0.962805 1.528267 0.000000 5.289063 5.961829 4.144230 6.219795 5.141742 5.247683 4.560222 4.617752 1.886565 3.106589 3.938943 3.355495 5.742473 6.220350 4.723556 5.134299 2.815930 3.121704 4.046034 3.465394 2.662586 3.069612 4.444151 4.315801 5.335766 0.000000 4.748571 5.559607 3.521772 5.533508 4.754261 4.775915 4.350059 4.127639 2.220716 2.205110 4.086349 3.608046 5.160051 5.524618 4.974300 4.539658 2.979064 3.310015 3.504128 3.141091 1.680293 2.195299 4.299810 3.978454 5.208909 0.995243 0.000000 6.153248 6.800870 4.929850 7.045982 6.085654 6.175509 5.518506 5.138220 2.592769 3.749114 4.858273 4.225923 6.593197 7.034286 5.601210 5.928253 3.555247 3.972666 4.689570 4.160943 3.177410 3.638817 5.003563 4.959489 5.925917 0.961918 1.577032 0.000000 4.396533 4.441526 3.682145 5.703897 4.255911 4.868698 3.459174 6.325792 3.305698 4.015531 2.563588 1.547181 6.017510 6.543717 3.036789 5.833140 3.806849 3.303609 5.509995 4.838201 4.266859 4.731077 2.743530 3.016395 3.333454 2.802461 3.216482 3.469605 0.000000 4.668202 4.944570 3.723322 5.873472 4.556253 5.006645 3.816903 5.793565 2.704826 3.584505 2.981458 2.070638 5.959142 6.471354 3.608766 5.624317 3.395457 3.136738 5.037725 4.374858 3.641984 4.140982 3.137463 3.285889 3.903847 1.857183 2.366869 2.494724 0.975998 0.000000 4.024679 3.897979 3.263926 5.331027 4.213119 4.925468 3.575836 6.746397 4.033149 3.862882 3.070017 2.113940 6.152108 6.554690 3.566523 6.051164 4.530286 4.026543 5.878484 5.336312 4.275150 4.866918 1.776945 2.184601 2.397862 3.269209 3.470377 3.890193 0.982146 1.568815 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0849,-.5468,-.1104;3.0519,.3371,.3111;1.194,.139,-1.0077;2.551,-1.7018,-.6961;1.2687,-.9855,1.1024;.7608,-1.8492,.9227;.6777,-.2965,1.5392;-3.1023,-2.8359,-.5589;-2.9812,.5379,.5484;-.4142,-.1611,-1.9184;-.3604,.7135,2.2003;-.418,1.5828,1.6703;.0638,-3.1513,.4737;.6058,-3.5325,-.2264;-.1955,.9502,3.119;-.8251,-2.9679,.0928;-2.8505,-.2257,1.1419;-2.0803,.0163,1.6864;-2.3347,-2.2673,-.4421;-2.5944,-1.5513,.2075;-1.355,-.2024,-2.151;-1.6831,-1.031,-1.7602;1.6657,2.9126,-.7796;1.6848,1.9708,-1.0111;2.5223,3.0782,-.3724;-2.6223,1.7474,-.8542;-2.1698,1.0863,-1.4447;-3.2529,2.2315,-1.3958;-.6015,2.8223,.7627;-1.3231,2.6342,.1331;.2011,2.9942,.2234; 0.5029109 0.4350644 0.3189805 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.99D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00265651915 -1013.04530853043 -0.042652011281 -1013.04551606569 -0.000207535258 -1013.04580151623 -0.000285450542 -1013.04581967208 -0.000018155843 -1013.04582100143 -0.000001329356 -1013.04582110704 -0.000000105603 -1013.04582112164 -0.000000014601 -1013.04582112188 -0.000000000241 -1013.04582112196 -0.000000000080 -1013.04582112 10 1.009735397319e+03 -4.585107414112e+03 1.470755199814e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3219.800S Fri Sep 30 00:46:09 2022 -24.65970 -24.64400 -24.64342 -19.17990 -19.15882 -19.15750 -19.15711 -19.14899 -19.13689 -19.13608 -19.13431 -19.12659 -6.86351 -1.20713 -1.16465 -1.16126 -1.08057 -1.05228 -1.04880 -1.03923 -1.03694 -1.02701 -1.02290 -1.01660 -1.00774 -0.60722 -0.59584 -0.57629 -0.57061 -0.56664 -0.56500 -0.55325 -0.54829 -0.54409 -0.54033 -0.52888 -0.50837 -0.50039 -0.46671 -0.46052 -0.44010 -0.43498 -0.43142 -0.42427 -0.41767 -0.41065 -0.40383 -0.39884 -0.39302 -0.38974 -0.38138 -0.37631 -0.37528 -0.35920 -0.35736 -0.35215 -0.34790 -0.33761 -0.33456 -0.33138 -0.32512 -0.02233 0.00202 0.01257 0.01837 0.02846 0.05049 0.06059 0.06882 0.07602 0.08759 0.09097 0.10080 0.10769 0.11451 0.11633 0.11960 0.13119 0.13513 0.13882 0.14299 0.15246 0.16545 0.17004 0.17269 0.17548 0.17817 0.18304 0.19106 0.19618 0.19996 0.20178 0.20825 0.20958 0.21882 0.22386 0.22932 0.23273 0.23613 0.23909 0.24837 0.25122 0.25547 0.25824 0.25997 0.26506 0.26679 0.27037 0.27425 0.28026 0.28775 0.28993 0.29758 0.29955 0.30830 0.31325 0.31785 0.32040 0.32958 0.33503 0.34468 0.35368 0.37262 0.37871 0.38483 0.39332 0.39956 0.41328 0.42090 0.42926 0.43138 0.44036 0.44553 0.46077 0.47084 0.47810 0.48611 0.49147 0.49303 0.50346 0.50589 0.51979 0.52374 0.52752 0.52923 0.53314 0.53882 0.54846 0.55803 0.56375 0.57229 0.57723 0.59529 0.59837 0.60534 0.61315 0.62013 0.62160 0.63461 0.64980 0.66008 0.66571 0.68082 0.68314 0.69663 0.70360 0.71651 0.72683 0.73321 0.74135 0.76009 0.76650 0.77272 0.77840 0.78297 0.80002 0.81686 0.81825 0.82416 0.83690 0.83875 0.84772 0.85901 0.86375 0.87348 0.87667 0.88215 0.88920 0.90127 0.90225 0.91281 0.91857 0.92331 0.92865 0.93315 0.93807 0.94587 0.95942 0.96361 0.96880 0.97734 0.98270 0.99713 1.00121 1.00428 1.01326 1.01680 1.03012 1.03743 1.04317 1.04684 1.05843 1.06140 1.06472 1.07421 1.07829 1.07974 1.09071 1.10386 1.10470 1.11203 1.12104 1.13110 1.14025 1.14459 1.15659 1.15758 1.16521 1.16952 1.18172 1.18707 1.20001 1.20270 1.21278 1.21784 1.23004 1.23333 1.23697 1.25300 1.27071 1.27398 1.27781 1.27934 1.29387 1.30185 1.30866 1.32212 1.32973 1.34058 1.34864 1.35035 1.35970 1.36749 1.37631 1.38537 1.38831 1.39454 1.40217 1.40351 1.40696 1.41649 1.42407 1.43204 1.43776 1.44230 1.45315 1.46237 1.47941 1.48126 1.49510 1.50441 1.51838 1.52585 1.54072 1.54412 1.54804 1.55854 1.56255 1.57292 1.58781 1.60509 1.61399 1.61964 1.62880 1.63883 1.65865 1.66505 1.66928 1.68622 1.69738 1.70603 1.71335 1.72989 1.74259 1.75294 1.77230 1.77613 1.80429 1.82744 1.84414 1.86674 1.88613 1.89787 1.90510 1.92180 1.94100 1.97683 2.00353 2.02581 2.03008 2.05358 2.07786 2.09103 2.09571 2.12010 2.14623 2.16985 2.18588 2.20389 2.22185 2.22743 2.24419 2.25276 2.27815 2.29851 2.30875 2.34374 2.36287 2.40730 2.50946 2.56756 2.58457 2.64557 2.65718 2.69457 2.70518 2.73036 2.73706 2.74517 2.76747 2.78271 2.78883 2.81260 2.82027 2.83328 2.84109 2.86549 2.86937 2.89230 2.94622 2.98067 3.00123 3.00670 3.04905 3.09244 3.12815 3.14953 3.16127 3.16461 3.18347 3.18823 3.21649 3.23109 3.24110 3.25571 3.28332 3.29371 3.30025 3.30709 3.32087 3.33628 3.34609 3.35181 3.36058 3.36821 3.38260 3.38723 3.40015 3.40129 3.41843 3.42155 3.43582 3.44134 3.44636 3.46338 3.47306 3.48539 3.49190 3.50594 3.50675 3.51833 3.53044 3.53974 3.54542 3.55509 3.57165 3.58037 3.60726 3.61934 3.64433 3.66164 3.74249 3.77058 3.78704 3.80084 3.82030 3.83344 3.87859 3.89013 3.95373 4.00459 4.01540 4.02193 4.02969 4.03573 4.04591 4.10296 4.12304 4.13472 4.14508 4.16772 4.18351 4.19433 4.20083 4.21340 4.23935 4.26608 4.27752 4.30532 4.30874 4.31840 4.32491 4.33506 4.35057 4.35969 4.36988 4.37788 4.39925 4.60905 4.61518 4.62221 4.62737 4.62967 4.64971 4.65966 4.67801 4.69224 4.70084 4.71026 4.71244 4.73951 4.74169 4.74632 4.76361 4.77081 4.78991 4.79894 4.81802 4.82298 4.83524 4.84908 4.85382 4.86941 4.89148 4.90489 4.91487 4.93200 4.96856 4.97384 4.97991 4.98991 5.05589 5.07067 5.07873 5.08926 5.09197 5.11760 5.12391 5.13790 5.14517 5.15905 5.16483 5.17492 5.18182 5.18606 5.19860 5.20656 5.21596 5.22984 5.24855 5.25960 5.26673 5.27689 5.27955 5.28618 5.30164 5.30788 5.31615 5.33141 5.34919 5.35209 5.37147 5.37555 5.37879 5.38715 5.39338 5.40735 5.41447 5.43336 5.45530 5.46201 5.47073 5.48017 5.49923 5.51459 5.51530 5.52843 5.53520 5.54637 5.56002 5.56335 5.56904 5.57931 5.59018 5.59832 5.60091 5.61195 5.62411 5.63584 5.65707 5.66537 5.68815 5.70313 5.70711 5.72765 5.74468 5.74688 5.76308 5.76812 5.78313 5.81383 5.82840 5.84737 5.86067 5.87043 5.89690 5.94089 6.10018 6.39406 6.47350 6.49086 6.53597 6.54075 6.60987 6.64756 6.64925 6.65136 6.65420 6.68828 6.71881 6.73534 6.74856 6.78520 6.83939 6.84561 6.87312 6.89784 6.90668 6.92498 6.93187 6.95065 6.97075 6.97843 6.99252 6.99954 7.01141 7.01598 7.02491 7.03362 7.05104 7.06158 7.07678 7.09651 7.11226 7.14491 7.15992 7.19849 7.25048 7.32432 7.38200 7.45365 7.45472 7.48919 7.64862 7.99634 8.04800 14.34652 14.34915 14.37273 14.37946 14.38379 14.38849 14.39328 14.39508 14.40047 14.40139 14.41203 14.42069 14.42362 14.42902 14.43646 14.44224 14.44427 14.44760 14.45510 14.46060 14.46290 14.46798 14.47844 14.48482 14.49540 14.50410 14.58922 14.64212 14.64293 14.65818 14.66069 14.67051 14.67351 14.69088 14.69669 14.79337 14.94140 14.98116 15.00626 15.02264 15.02912 15.05212 15.06915 15.07525 15.09135 16.01807 19.33151 19.34696 19.35836 19.37092 19.37841 19.39168 19.40351 19.43209 19.45085 19.46751 19.48155 19.55483 19.59227 19.60680 19.67967 49.99358 50.00904 50.01329 50.02226 50.02750 50.05675 50.07125 50.07950 50.09051 66.99150 67.06634 67.09344 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.122990 -0.373751 -0.421005 -0.344756 -1.176121 0.597938 0.637809 0.268228 0.319357 0.332826 -0.853813 0.550255 -0.695784 0.256115 0.271752 0.438610 -0.639852 0.328163 -0.761388 0.488102 -0.652916 0.316017 -0.617815 0.337614 0.248564 -0.741150 0.472584 0.270830 -0.751497 0.358051 0.414041 -0.00000 -4.1217 -0.7900 0.9699 4.3073 -81.4921 -75.8553 -79.1468 6.5443 7.3866 3.7569 -2.6607 2.9761 -0.3154 6.5443 7.3866 3.7569 -51.3327 -42.8175 40.9072 -17.4827 17.3601 -29.5849 3.2284 11.1351 -22.5132 7.6291 -1815.5969 -1623.7517 -636.6171 78.9079 106.2620 65.4241 63.0599 -5.7724 34.6807 -416.4773 -442.7584 -404.1379 -23.9927 66.0605 -21.2143 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-073 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF29 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0458211 RMSD=2.450e-09 Dipole=1.2678118,1.1217874,-0.0773586 Quadrupole=6.6645401,-6.1114729,-0.5530672,-3.4668559,3.6038301,0.1538041 PG=C01[X(B1F3H18O9)] 0 -0.9814599486 -1.757294154 -0.6041214755 0 -2.3355267336 -1.7432578989 -0.8496751688 0 -0.7396200417 -1.1496721332 0.6770938949 0 -0.3801674294 -2.9940285126 -0.6632654944 0 -0.2895211749 -0.8982076772 -1.6589042246 0 0.7032103534 -1.1124870468 -1.7278994655 0 -0.4487445709 0.0960574236 -1.6264738473 0 4.2508550656 0.3578168987 0.1009073866 0 1.5772560817 2.6706969761 0.4547214368 0 0.700626031 -0.6058689744 1.74273741 0 -0.5686624648 1.6820108008 -1.5566215378 0 -1.0779903278 1.9771614582 -0.723901835 0 2.1793116212 -1.5626824508 -1.6908868475 0 2.1886878511 -2.4661525292 -1.3547592928 0 -0.9854875018 2.1095624209 -2.3121685168 0 2.7059376572 -1.0104087129 -1.0691927581 0 1.9515232576 2.412628533 -0.4087609694 0 1.1751666613 2.2558367573 -0.9752203747 0 3.3037131208 0.1969439173 0.0447526245 0 2.8691510449 1.0706833506 -0.1786776361 0 1.4024662349 -0.0783989807 2.1551152187 0 2.1644736071 -0.1443194111 1.5534580448 0 -3.0901640137 0.1896580969 1.482430466 0 -2.3910948732 -0.4582965114 1.3025079882 0 -3.850044462 -0.1314051586 0.9859500455 0 0.6682804456 2.4803004018 2.0968665458 0 0.9237894071 1.5297941828 2.2443865588 0 0.8266375316 2.9511972083 2.9205564449 0 -1.7131882922 2.4010020827 0.6217027913 0 -0.9960409918 2.5166078172 1.2735524438 0 -2.3023692728 1.7000861248 0.9769409228