Gaussian 16 GINC-GARGANTA LAMSABHI Optimization basicity/ CONF45 water EM64L-G16RevC.01 16-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 23 23 46 46 298 (5D, 7F) 6-311+G(d,p) 63 63 C1[X(BF3H13O6)] C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0573,-.4798,.4407;-.92,-1.1792,-.3242;.1274,.8637,-.0256;-.3617,-.4853,1.7974;1.3763,-1.0618,.2965;-1.406,1.8336,.0663;2.0649,-.9078,-.9334;5.6106,-.4013,-1.9304;-1.6325,.6258,2.6668;-3.584,.1315,-1.786;2.6077,-.808,-1.8396;2.1572,-.1589,-2.4031;-2.3501,1.9798,.2939;-2.406,1.7769,1.3063;3.5591,-.4674,-1.6441;-2.8583,1.2171,-.1962;-2.3445,1.2853,2.74;-2.0109,1.9636,3.3425;4.9661,.0187,-1.3439;5.2285,-.2414,-.4498;-3.4071,-.0119,-.8462;-2.6245,-.5911,-.8083;1.408,-1.9832,.5843; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5185387/Gau-34303.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5185387/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/wa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF45 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 6 9 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4246 1.4238 1.4199 1.4489 1.867 1.8167 1.8987 1.418 0.9658 0.9822 1.061 0.9674 0.9733 0.9669 0.9705 1.0293 1.034 1.0393 1.5169 1.5186 1.4947 0.9667 0.9674 0.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 7 3 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 2 1 1 1 1 1 1 2 3 4 5 5 5 6 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 22 3 4 5 4 5 5 22 6 9 7 23 23 13 17 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 21 108.7385 107.9784 111.9547 109.3348 107.5549 111.2316 127.6509 116.4666 129.2512 118.998 112.5499 110.2457 154.4943 157.0095 108.7451 109.9875 108.5403 104.4578 104.5668 106.9386 100.2628 105.6565 112.0603 111.0067 105.2476 110.3626 111.5875 105.8376 100.1883 158.5405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 18 1 10 1 18 1 -1 -1 -1 -1 -2 -2 -2 -2 181.8166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.8168 179.996 171.1563 180.46 181.6522 179.1421 179.1822 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 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 23 23 3 3 4 4 7 7 12 12 6 6 16 16 6 6 14 14 10 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 6 6 9 9 11 11 11 11 13 13 13 13 13 13 13 13 21 21 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 22 6 9 11 11 11 11 13 13 17 17 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 22 6 6 6 9 9 9 7 23 7 23 7 23 21 13 17 12 15 12 15 14 16 14 18 8 20 8 20 9 18 9 18 10 22 10 22 2 2 -44.6448 73.8871 -163.3401 59.2925 -58.3818 -179.2812 -80.525 37.6255 156.2615 71.2688 -59.9205 -48.1252 -179.3145 -167.8248 60.9859 -5.2619 2.6081 10.5612 11.0352 129.9355 143.509 -97.5908 55.6915 -56.5102 -8.6054 -125.1658 142.4681 26.3529 -98.5358 145.349 -30.4765 79.9593 77.737 -171.8272 -83.6887 26.7832 168.042 -81.4861 126.9732 10.8981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 308 A 298 A 464 308 662.7249161440 23 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= 298 RedAO= T EigKep= 1.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 Berny optimization. local minimum Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00260 0.00700 0.00810 0.00907 0.00922 0.00960 0.01541 0.01921 0.02571 0.02684 0.02835 0.03104 0.03467 0.03570 0.03623 0.04704 0.04913 0.05164 0.05349 0.05423 0.05612 0.05863 0.06241 0.06327 0.06948 0.08834 0.09594 0.09672 0.10409 0.10603 0.10772 0.11391 0.11841 0.12128 0.12943 0.13186 0.15412 0.15800 0.16007 0.16205 0.16559 0.17714 0.18145 0.20607 0.20989 0.34206 0.36276 0.39254 0.39559 0.40197 0.41663 0.42429 0.42993 0.47474 0.50534 0.52270 0.53312 0.53929 0.53982 0.54021 0.54082 0.54295 -1.04510293e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.69221 2.69016 2.68345 2.73786 3.52765 3.43377 3.58916 2.67802 1.82513 1.85592 2.00565 1.82807 1.83920 1.82724 1.83398 1.94511 1.95448 1.96427 2.86480 2.86942 2.82382 1.82686 1.82804 1.84125 1.89787 1.88454 1.95391 1.90814 1.87732 1.94142 2.22786 2.03287 2.25581 2.07653 1.96491 1.92456 2.69630 2.74011 1.89826 1.91930 1.89426 1.82341 1.82493 1.86594 1.74997 1.84400 1.95504 1.93714 1.83694 1.92702 1.94777 1.84727 1.74912 2.76681 3.17313 2.98164 3.14173 2.98717 3.14953 3.17024 3.12701 3.12700 -0.77887 1.28976 -2.85063 1.03505 -1.01865 -3.12884 -1.40462 0.65744 2.72816 1.24440 -1.04613 -0.83949 -3.13002 -2.92862 1.06403 -0.09238 0.04442 0.18423 0.19207 2.26706 2.50507 -1.70313 0.97228 -0.98553 -0.15113 -2.18465 2.48652 0.45951 -1.71970 2.53647 -0.53117 1.39608 1.35745 -2.99850 -1.46110 0.46740 2.93233 -1.42235 2.21688 0.19054 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00008 -0.00004 0.00020 0.00008 -0.00026 0.00001 0.00001 0.00011 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00008 0.00001 -0.00016 0.00007 -0.00006 -0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00005 -0.00004 -0.00004 0.00002 -0.00003 -0.00003 0.00004 -0.00010 0.00007 -0.00009 -0.00009 -0.00006 0.00006 0.00001 -0.00005 -0.00005 0.00007 0.00009 0.00001 -0.00010 -0.00002 -0.00000 0.00009 0.00004 -0.00000 0.00000 -0.00007 -0.00002 0.00003 -0.00003 0.00014 -0.00006 0.00003 -0.00005 -0.00010 0.00005 0.00013 0.00008 0.00004 -0.00001 0.00003 0.00001 0.00008 0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00019 -0.00024 0.00001 -0.00005 -0.00006 -0.00007 -0.00008 0.00022 0.00018 -0.00007 -0.00001 -0.00025 -0.00028 -0.00028 -0.00032 -0.00005 -0.00001 -0.00010 -0.00006 -0.00002 0.00003 0.00001 0.00006 0.00019 0.00014 -0.00001 0.00001 -0.00005 0.00008 -0.00004 0.00020 0.00008 -0.00026 0.00001 0.00001 0.00011 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00008 0.00001 -0.00016 0.00007 -0.00006 -0.00001 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00005 -0.00004 -0.00004 0.00002 -0.00003 -0.00003 0.00004 -0.00010 0.00007 -0.00009 -0.00009 -0.00006 0.00006 0.00001 -0.00005 -0.00005 0.00007 0.00009 0.00001 -0.00010 -0.00002 -0.00000 0.00009 0.00004 -0.00000 0.00000 -0.00007 -0.00002 0.00003 -0.00003 0.00014 -0.00006 0.00003 -0.00005 -0.00010 0.00005 0.00013 0.00008 0.00004 -0.00001 0.00003 0.00001 0.00008 0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00019 -0.00024 0.00001 -0.00005 -0.00006 -0.00007 -0.00008 0.00022 0.00018 -0.00007 -0.00001 -0.00025 -0.00028 -0.00028 -0.00032 -0.00005 -0.00001 -0.00010 -0.00006 -0.00002 0.00003 0.00001 0.00006 0.00019 0.00014 2.69220 2.69017 2.68339 2.73795 3.52761 3.43397 3.58924 2.67776 1.82513 1.85593 2.00576 1.82807 1.83920 1.82723 1.83398 1.94508 1.95456 1.96427 2.86464 2.86949 2.82377 1.82686 1.82804 1.84126 1.89790 1.88455 1.95390 1.90819 1.87728 1.94137 2.22789 2.03284 2.25578 2.07658 1.96481 1.92463 2.69620 2.74003 1.89820 1.91936 1.89426 1.82336 1.82488 1.86601 1.75007 1.84401 1.95494 1.93712 1.83694 1.92711 1.94781 1.84727 1.74912 2.76674 3.17311 2.98167 3.14170 2.98731 3.14947 3.17028 3.12696 3.12690 -0.77883 1.28989 -2.85056 1.03510 -1.01867 -3.12881 -1.40460 0.65752 2.72821 1.24444 -1.04614 -0.83946 -3.13004 -2.92861 1.06400 -0.09257 0.04417 0.18424 0.19202 2.26700 2.50500 -1.70321 0.97250 -0.98535 -0.15120 -2.18465 2.48628 0.45923 -1.71999 2.53615 -0.53122 1.39607 1.35735 -2.99855 -1.46112 0.46743 2.93234 -1.42229 2.21707 0.19069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.000470 0.000082 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.650213e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 6 9 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4247 1.4236 1.42 1.4488 1.8668 1.8171 1.8993 1.4171 0.9658 0.9821 1.0613 0.9674 0.9733 0.9669 0.9705 1.0293 1.0343 1.0394 1.516 1.5184 1.4943 0.9667 0.9674 0.9744 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 1 1 7 3 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 2 1 1 1 1 1 1 2 3 4 5 5 5 6 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 22 3 4 5 4 5 5 22 6 9 7 23 23 13 17 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 21 108.7397 107.9762 111.9507 109.3284 107.5626 111.2351 127.647 116.4746 129.2484 118.9767 112.5811 110.2693 154.4864 156.997 108.7625 109.9676 108.5329 104.4737 104.5608 106.9103 100.266 105.6534 112.0157 110.9898 105.2492 110.4102 111.5989 105.8409 100.2173 158.5264 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 5 13 11 13 5 13 11 7 14 15 16 7 14 15 11 17 19 21 11 17 19 10 1 18 1 10 1 18 -1 -1 -1 -1 -2 -2 -2 181.8069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.8356 180.0079 171.1522 180.4548 181.6415 179.1648 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 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 23 23 3 3 4 4 7 7 12 12 6 6 16 16 6 6 14 14 10 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 6 6 9 9 11 11 11 11 13 13 13 13 13 13 13 13 21 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 22 6 9 11 11 11 11 13 13 17 17 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 6 6 6 9 9 9 7 23 7 23 7 23 21 13 17 12 15 12 15 14 16 14 18 8 20 8 20 9 18 9 18 10 22 10 22 2 -44.6261 73.8976 -163.3293 59.3042 -58.3646 -179.2691 -80.4786 37.6685 156.3121 71.299 -59.9389 -48.099 -179.3369 -167.7977 60.9644 -5.2928 2.5449 10.5554 11.0049 129.893 143.5299 -97.582 55.7074 -56.467 -8.6592 -125.171 142.4673 26.3278 -98.5317 145.3288 -30.4336 79.9893 77.7759 -171.8012 -83.7151 26.7801 168.0102 -81.4946 127.0177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3(BJ) -0.0205182500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424563 0.000000 1.423765 2.315088 0.000000 1.419920 2.300922 2.319904 0.000000 1.448901 2.381614 2.317507 2.367607 0.000000 2.762802 3.076676 1.816708 3.076443 4.022109 0.000000 2.470213 3.058518 2.777827 3.677534 1.417980 4.534515 0.000000 6.038884 6.770124 5.940921 7.040782 4.829629 7.629819 3.717910 0.000000 3.005515 3.565353 3.225290 1.898744 4.185545 2.876269 5.383695 8.640140 0.000000 4.311667 3.309325 4.172450 4.858362 5.510454 3.327420 5.806634 9.211176 4.886696 0.000000 3.436876 3.857336 3.498172 4.706291 2.478673 5.169151 1.061015 3.031714 6.351580 6.262798 0.000000 3.549643 3.851301 3.289148 4.908737 2.951818 4.771170 1.652117 3.494025 6.378203 5.781584 0.970519 0.000000 3.444803 3.522331 2.736056 3.505809 4.810147 0.982184 5.416401 8.601818 2.824671 3.043764 6.074880 5.671355 0.000000 3.451043 3.688586 3.004327 3.088313 4.835657 1.594068 5.675670 8.915565 1.942734 3.695608 6.458788 6.191134 1.034038 0.000000 4.075468 4.723502 4.020977 5.217006 2.980624 5.733430 1.712228 2.072458 6.836064 7.169570 1.029272 1.623752 6.683135 7.023154 0.000000 3.433023 3.084759 3.011397 3.620123 4.834041 1.599499 5.412661 8.794882 3.170012 2.057280 6.056345 5.649732 1.039337 1.666038 6.790995 0.000000 3.764422 4.182380 3.733161 2.820442 5.032263 2.886266 6.143838 9.377734 0.973270 4.832380 7.062520 6.985907 2.542766 1.516874 7.559460 2.981596 0.000000 4.320661 4.950995 4.138365 3.332329 5.468466 3.334160 6.568173 9.564733 1.545833 5.668566 7.474467 7.408792 3.067431 2.082527 7.861385 3.714556 0.966707 0.000000 5.246876 6.092711 5.085778 6.205417 4.092080 6.773904 3.073087 0.967372 7.745671 8.562254 2.547785 3.007201 7.749577 8.028869 1.518569 7.998444 8.469219 8.626902 0.000000 5.252710 6.220858 5.236603 6.029889 4.008660 6.970471 3.268964 1.537466 7.585366 8.920957 3.020083 3.640682 7.932337 8.089639 2.064979 8.221162 8.357972 8.464744 0.967358 0.000000 3.725226 2.796628 3.732681 4.060452 5.028865 2.871091 5.545597 9.091065 3.987147 0.966927 6.148095 5.779943 2.526632 2.972484 7.026588 1.494656 3.958884 4.837111 8.388079 8.647741 0.000000 2.960475 1.867008 3.209657 3.452650 4.177179 2.851100 4.701800 8.313452 3.813251 1.548726 5.337338 5.059222 2.810576 3.182239 6.241122 1.923166 4.023574 4.912420 7.633912 7.868952 0.974355 0.000000 2.026187 2.625142 3.180655 2.616748 0.965828 4.770224 1.972645 5.146677 4.515357 5.916938 2.948805 3.579674 5.469318 5.404312 3.448271 5.390045 5.423252 5.905453 4.515011 4.324256 5.396137 4.487624 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0387,-.2142,-.603;-.4848,1.0001,-1.1327;-.0096,-.1515,.8186;-.7836,-1.28,-1.0547;1.4212,-.4202,-.9845;-1.6499,.0837,1.5634;2.4237,.3973,-.4036;5.9303,-.1186,.719;-2.4576,-1.8736,-.3833;-2.7413,2.958,.291;3.1979,.99,.0148;2.8341,1.5001,.7561;-2.6265,.1858,1.5425;-2.9633,-.6538,1.0416;3.9502,.3851,.3718;-2.7911,.9986,.916;-3.2699,-1.8434,.1518;-3.2867,-2.673,.6478;5.0627,-.5152,.8797;5.07,-1.3498,.3907;-2.8507,2.0846,-.1092;-2.0243,1.909,-.5946;1.5386,-.4633,-1.9422; 1.3775798 0.3845616 0.3603791 -24.65776 -24.65242 -24.65198 -19.19493 -19.19475 -19.15732 -19.15247 -19.15168 -19.13957 -6.86798 -1.20879 -1.16731 -1.16279 -1.09909 -1.09565 -1.04335 -1.04111 -1.03611 -1.02552 -0.59840 -0.59092 -0.59057 -0.58389 -0.57854 -0.55753 -0.55627 -0.55563 -0.53893 -0.50992 -0.50700 -0.45568 -0.45066 -0.43644 -0.43377 -0.42458 -0.41431 -0.41173 -0.40450 -0.40130 -0.39778 -0.38088 -0.37436 -0.35599 -0.35384 -0.34677 -0.33974 -0.00956 0.00949 0.02258 0.02712 0.04947 0.06515 0.08449 0.09361 0.10124 0.11321 0.12273 0.12777 0.13251 0.13643 0.14931 0.15383 0.15933 0.16080 0.16209 0.16570 0.17394 0.17876 0.18449 0.18871 0.19729 0.20457 0.21144 0.21482 0.22495 0.22841 0.23497 0.24864 0.25442 0.25899 0.27141 0.27462 0.27933 0.28608 0.28746 0.29238 0.29743 0.30841 0.31724 0.32513 0.33836 0.34475 0.35106 0.35521 0.37924 0.40358 0.41294 0.43363 0.46157 0.46364 0.47389 0.49057 0.49281 0.50443 0.50748 0.50905 0.51477 0.51892 0.52602 0.53813 0.54871 0.55908 0.58285 0.61047 0.61663 0.62006 0.62607 0.63855 0.67020 0.76612 0.88833 0.91460 0.92330 0.93408 0.94630 0.95263 0.96640 0.97120 0.97624 0.99667 1.00446 1.01181 1.02460 1.03541 1.04337 1.06032 1.07277 1.07406 1.09744 1.16264 1.16877 1.19601 1.20571 1.23565 1.24105 1.25849 1.27757 1.28481 1.29368 1.30620 1.33247 1.35817 1.36491 1.36812 1.39045 1.39505 1.40195 1.40540 1.41609 1.42213 1.42945 1.44113 1.45347 1.46816 1.48740 1.50962 1.51584 1.55918 1.58958 1.59064 1.60460 1.62809 1.63567 1.67223 1.67619 1.70472 1.72165 1.72826 1.81826 1.82308 1.83522 1.87456 1.89935 1.94616 1.96300 1.97530 1.99115 1.99977 2.00365 2.04337 2.04962 2.11179 2.16518 2.17400 2.20671 2.21113 2.25352 2.26514 2.31119 2.33658 2.37412 2.41381 2.42229 2.51707 2.55940 2.59214 2.60183 2.61453 2.65454 2.66792 2.68191 2.74108 2.75111 2.77087 2.79142 2.86966 3.09818 3.10534 3.12091 3.12343 3.14019 3.15910 3.16650 3.19394 3.23634 3.25533 3.25834 3.27478 3.27701 3.28104 3.29082 3.31384 3.45225 3.49965 3.51745 3.65490 3.68134 3.68319 3.76794 3.79551 3.80131 3.80443 3.81669 3.82397 3.82846 3.83018 3.84388 3.85742 3.86786 3.88468 3.89208 3.90143 3.90755 3.94501 3.96051 4.08345 4.20679 4.22874 4.36455 4.63912 4.65362 4.93785 4.94696 4.95768 5.00378 5.06726 5.14957 5.26204 5.33574 5.34617 5.38069 5.52045 5.57719 5.60043 5.61118 5.63132 5.65486 5.72078 5.82095 6.28863 6.29062 6.38742 6.39056 6.45734 6.51110 6.59202 6.60379 6.61895 14.53175 49.82725 49.83904 49.86968 49.87723 49.89713 49.93292 66.81777 66.82626 66.83891 1-A. 9.2135 1.4662 3.1500 9.8469 12.1824 -38.0239 -57.6058 0.2235 -9.6506 3.5608 39.9981 -10.2081 -29.7900 0.2235 -9.6506 3.5608 359.1994 10.3829 -12.5648 -31.1598 -26.4712 32.3858 3.9547 -0.4860 24.8348 17.9494 -678.2684 -304.2536 -313.7961 -86.2387 -20.6075 -11.3576 0.9125 -31.6715 9.5230 -311.3211 -512.5495 -134.4220 34.3161 -39.0036 20.7310 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0577,-.4803,.4407;-.9199,-1.1796,-.324;.1281,.8629,-.0257;-.3613,-.4854,1.7975;1.3764,-1.0628,.2965;-1.4051,1.8338,.0665;2.0644,-.9086,-.9328;5.6094,-.4004,-1.9308;-1.6329,.6259,2.6666;-3.5834,.132,-1.7858;2.607,-.8084,-1.8394;2.1565,-.1592,-2.4028;-2.3492,1.9801,.294;-2.4056,1.7767,1.3065;3.5583,-.4675,-1.6438;-2.8574,1.2175,-.1963;-2.3452,1.2851,2.7393;-2.0119,1.9639,3.3416;4.965,.0193,-1.3439;5.2283,-.24,-.45;-3.4062,-.0112,-.8461;-2.624,-.5908,-.8082;1.4084,-1.9841,.5846; 0.000000 1.424656 0.000000 1.423569 2.315021 0.000000 1.420018 2.301044 2.319733 0.000000 1.448815 2.381562 2.317395 2.367666 0.000000 2.763083 3.077099 1.817072 3.076416 4.022396 0.000000 2.469152 3.057814 2.776752 3.676602 1.417146 4.533927 0.000000 6.037542 6.769152 5.938892 7.039643 4.828886 7.627848 3.717735 0.000000 3.006085 3.565416 3.225783 1.899301 4.186282 2.876043 5.383351 8.639491 0.000000 4.311577 3.309245 4.172252 4.858280 5.510269 3.327508 5.805861 9.209390 4.885936 0.000000 3.435937 3.856659 3.496882 4.705555 2.478170 5.168257 1.061343 3.031345 6.351276 6.261720 0.000000 3.548709 3.850566 3.287839 4.907932 2.951473 4.770139 1.652553 3.493390 6.377686 5.780311 0.970500 0.000000 3.445026 3.522612 2.736305 3.505827 4.810337 0.982110 5.415677 8.599791 2.824225 3.043788 6.073867 5.670170 0.000000 3.451318 3.688620 3.004902 3.088263 4.835959 1.594363 5.675068 8.914082 1.941999 3.695247 6.458060 6.190286 1.034265 0.000000 4.074281 4.722712 4.019321 5.215955 2.979946 5.732069 1.712318 2.072138 6.835515 7.168295 1.029306 1.623689 6.681697 7.022083 0.000000 3.433087 3.084832 3.011352 3.620179 4.834015 1.599463 5.411725 8.792807 3.169551 2.057097 6.055110 5.648274 1.039444 1.666003 6.789435 0.000000 3.764874 4.182155 3.733707 2.820931 5.032920 2.885978 6.143399 9.376941 0.973263 4.831091 7.062038 6.985174 2.542142 1.515987 7.558785 2.980789 0.000000 4.321193 4.950866 4.138883 3.332862 5.469391 3.333397 6.567966 9.564158 1.545818 5.667066 7.474191 7.408202 3.066219 2.081237 7.860905 3.713377 0.966734 0.000000 5.245607 6.091844 5.083842 6.204264 4.091496 6.772000 3.073084 0.967371 7.745017 8.560608 2.547684 3.006831 7.747622 8.027439 1.518432 7.996467 8.468459 8.626338 0.000000 5.252298 6.220955 5.235356 6.029530 4.008968 6.969191 3.269699 1.537480 7.585484 8.920209 3.020749 3.640952 7.931050 8.088856 2.065408 8.219996 8.357994 8.464904 0.967356 0.000000 3.724853 2.796310 3.732108 4.060141 5.028394 2.870785 5.544406 9.089013 3.986171 0.966933 6.146692 5.778331 2.526378 2.971804 7.024955 1.494303 3.957424 4.835464 8.386113 8.646691 0.000000 2.960270 1.866752 3.209290 3.452580 4.176826 2.851243 4.700742 8.311735 3.812751 1.548760 5.336114 5.057821 2.810747 3.182004 6.239737 1.923233 4.022669 4.911439 7.632300 7.868301 0.974350 0.000000 2.026448 2.625591 3.180700 2.617056 0.965816 4.770759 1.972164 5.146250 4.516229 5.917278 2.948673 3.579684 5.469803 5.404757 3.447908 5.390439 5.424023 5.906472 4.514710 4.324863 5.396233 4.487828 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0391,-.2143,-.6033;-.4847,1,-1.1331;-.009,-.1515,.8181;-.7834,-1.2802,-1.0547;1.4214,-.4201,-.9853;-1.6494,.0834,1.5636;2.4231,.3969,-.4044;5.929,-.1184,.7201;-2.4581,-1.8732,-.3831;-2.7408,2.9577,.2912;3.1972,.9899,.0145;2.8333,1.5,.7557;-2.6259,.1856,1.5429;-2.9632,-.6537,1.0414;3.9493,.3848,.3718;-2.7903,.9986,.9164;-3.2706,-1.8422,.1519;-3.2878,-2.6716,.6484;5.0615,-.5152,.8805;5.0695,-1.3503,.3924;-2.85,2.0842,-.1087;-2.0238,1.9088,-.5945;1.5389,-.4638,-1.9429; 1.3776945 0.3846451 0.3604983 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 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= 298 RedAO= T EigKep= 1.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 3.62486462e+00 5.76866480e-01 1.23932185e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.000070544 0.000045539 -0.000037539 -0.000009861 -0.000014784 0.000004801 -0.000013278 -0.000063041 0.000020524 0.000006914 0.000024575 0.000024301 -0.000012833 0.000008885 -0.000025489 -0.000049366 0.000006789 -0.000018909 -0.000015090 -0.000002251 0.000083320 -0.000006019 0.000025485 -0.000015239 -0.000002141 0.000024451 0.000013586 -0.000008018 -0.000048907 0.000005039 -0.000019857 0.000014165 -0.000052963 0.000010953 -0.000011136 -0.000007701 0.000064960 0.000004172 -0.000021393 -0.000044629 -0.000027566 0.000048034 0.000014770 0.000019087 0.000005955 -0.000029360 -0.000055018 -0.000005584 -0.000010703 -0.000011837 -0.000050052 0.000004891 0.000031829 -0.000010248 -0.000021140 0.000020629 -0.000009677 0.000013843 0.000043752 -0.000010539 0.000029685 -0.000022425 0.000039010 -0.000007896 -0.000032569 0.000003096 0.000033630 0.000020177 0.000017666 0.000083320 0.000029654 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -784.015927689582 -784.015932740649 -0.000005051066 -784.015932768736 -0.000000028088 -784.015932784123 -0.000000015387 -784.015932785330 -0.000000001207 -784.015932785376 -0.000000000045 -784.015932785 6 7.814096206728e+02 -3.171553442038e+03 9.433695787498e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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) PT3199.500S Sun Jul 16 20:49:28 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 B F F F O H H H H H O H O H H H O H O H O H H 1.090510 -0.499495 -0.467549 -0.499169 -0.787383 0.381113 0.575540 0.346491 0.360776 0.344635 -0.610406 0.368572 -0.565151 0.503876 0.552098 0.508860 -0.665060 0.342953 -0.645920 0.342282 -0.671212 0.367085 0.326557 1.00000 -24.65778 -24.65240 -24.65197 -19.19484 -19.19465 -19.15732 -19.15248 -19.15175 -19.13963 -6.86799 -1.20879 -1.16732 -1.16276 -1.09901 -1.09555 -1.04335 -1.04115 -1.03614 -1.02559 -0.59842 -0.59087 -0.59052 -0.58378 -0.57855 -0.55755 -0.55629 -0.55565 -0.53895 -0.50991 -0.50702 -0.45570 -0.45068 -0.43645 -0.43374 -0.42459 -0.41432 -0.41171 -0.40446 -0.40129 -0.39778 -0.38087 -0.37436 -0.35598 -0.35386 -0.34679 -0.33979 -0.00956 0.00950 0.02258 0.02712 0.04948 0.06515 0.08448 0.09362 0.10125 0.11321 0.12272 0.12778 0.13250 0.13642 0.14933 0.15382 0.15934 0.16082 0.16210 0.16570 0.17395 0.17876 0.18449 0.18871 0.19730 0.20460 0.21145 0.21484 0.22495 0.22842 0.23497 0.24861 0.25443 0.25905 0.27149 0.27466 0.27940 0.28610 0.28751 0.29242 0.29744 0.30845 0.31726 0.32511 0.33835 0.34474 0.35107 0.35522 0.37928 0.40355 0.41300 0.43363 0.46161 0.46368 0.47387 0.49058 0.49281 0.50443 0.50743 0.50908 0.51476 0.51889 0.52604 0.53817 0.54868 0.55910 0.58287 0.61050 0.61658 0.62003 0.62607 0.63862 0.67008 0.76611 0.88833 0.91460 0.92330 0.93403 0.94631 0.95260 0.96643 0.97114 0.97625 0.99667 1.00449 1.01184 1.02463 1.03541 1.04340 1.06027 1.07272 1.07406 1.09739 1.16272 1.16880 1.19594 1.20571 1.23571 1.24112 1.25846 1.27760 1.28483 1.29377 1.30627 1.33250 1.35819 1.36494 1.36826 1.39048 1.39512 1.40199 1.40543 1.41614 1.42213 1.42957 1.44117 1.45364 1.46818 1.48750 1.50958 1.51587 1.55927 1.58972 1.59081 1.60470 1.62828 1.63588 1.67223 1.67622 1.70475 1.72165 1.72835 1.81832 1.82311 1.83534 1.87467 1.89938 1.94617 1.96302 1.97534 1.99116 1.99979 2.00345 2.04337 2.04972 2.11168 2.16501 2.17389 2.20659 2.21116 2.25357 2.26518 2.31131 2.33656 2.37404 2.41385 2.42215 2.51704 2.55939 2.59212 2.60186 2.61460 2.65453 2.66791 2.68194 2.74130 2.75114 2.77101 2.79168 2.86965 3.09815 3.10541 3.12101 3.12361 3.14026 3.15901 3.16668 3.19368 3.23661 3.25544 3.25853 3.27477 3.27699 3.28105 3.29078 3.31390 3.45214 3.49969 3.51754 3.65471 3.68136 3.68324 3.76794 3.79553 3.80126 3.80444 3.81682 3.82405 3.82852 3.83026 3.84389 3.85752 3.86791 3.88472 3.89208 3.90143 3.90763 3.94500 3.96051 4.08350 4.20686 4.22874 4.36461 4.63914 4.65362 4.93784 4.94694 4.95764 5.00368 5.06724 5.14971 5.26199 5.33550 5.34621 5.38085 5.52047 5.57721 5.60059 5.61116 5.63157 5.65518 5.72109 5.82148 6.28864 6.29062 6.38746 6.39057 6.45733 6.51114 6.59198 6.60382 6.61889 14.53178 49.82729 49.83912 49.86966 49.87725 49.89716 49.93286 66.81778 66.82628 66.83891 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 B F F F O H H H H H O H O H H H O H O H O H H 1.090512 -0.499525 -0.467418 -0.499280 -0.787310 0.381048 0.575695 0.346492 0.360830 0.344671 -0.610710 0.368505 -0.565342 0.504012 0.552093 0.508751 -0.664930 0.342997 -0.645958 0.342307 -0.671182 0.367081 0.326661 1.00000 3.62210643e+00 5.74187567e-01 1.23939068e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.2065 1.4594 3.1502 9.8394 12.1694 -38.0185 -57.6035 0.2155 -9.6366 3.5529 39.9869 -10.2010 -29.7860 0.2155 -9.6366 3.5529 358.9661 10.3935 -12.5936 -31.1769 -26.5891 32.4707 3.9683 -0.5019 24.8365 17.9411 -678.3675 -304.1280 -313.9605 -86.3735 -20.0145 -11.4545 0.8872 -31.6978 9.5319 -310.9642 -512.3752 -134.3940 34.1033 -38.9610 20.7085 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0159328 8.106E-9 1.718E-5 22.7430117,-17.8325132,-4.9104985,-15.2726532,-8.5186101,6.2221761 C01 [X(B1F3H13O6)] 3.2683058 0.3262351 -2.0487029 -0.000035965 -0.000001858 0.000028324 0.000013640 -0.000005999 0.000023345 0.000003097 -0.000002590 -0.000010901 0.000017146 0.000011653 -0.000010558 0.000044563 0.000018237 -0.000011469 -0.000012792 -0.000000136 -0.000011710 -0.000008855 0.000005232 0.000018942 -0.000000491 0.000026597 -0.000011794 0.000005495 0.000007761 0.000013185 -0.000005392 -0.000049301 0.000011703 0.000024023 0.000005216 -0.000001398 -0.000007558 -0.000005509 -0.000000497 -0.000022996 -0.000030764 -0.000012626 -0.000010966 0.000000377 0.000002162 -0.000014597 0.000009204 -0.000013207 -0.000002791 -0.000024084 -0.000003153 0.000002939 0.000004870 -0.000015218 -0.000004393 0.000014875 -0.000012059 0.000002200 0.000027997 -0.000013597 0.000001629 0.000038489 -0.000012132 -0.000001879 -0.000035573 0.000015967 0.000002096 -0.000028855 0.000007470 0.000011847 0.000014159 0.000019219 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0577,-.4803,.4407;-.9199,-1.1796,-.324;.1281,.8629,-.0257;-.3613,-.4854,1.7975;1.3764,-1.0628,.2965;-1.4051,1.8338,.0665;2.0644,-.9086,-.9328;5.6094,-.4004,-1.9308;-1.6329,.6259,2.6666;-3.5834,.132,-1.7858;2.607,-.8084,-1.8394;2.1565,-.1592,-2.4028;-2.3492,1.9801,.294;-2.4056,1.7767,1.3065;3.5583,-.4675,-1.6438;-2.8574,1.2175,-.1963;-2.3452,1.2851,2.7393;-2.0119,1.9639,3.3416;4.965,.0193,-1.3439;5.2283,-.24,-.45;-3.4062,-.0112,-.8461;-2.624,-.5908,-.8082;1.4084,-1.9841,.5846; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization basicity/ CONF45 water EM64L-G16RevC.01 63 C1[X(BF3H13O6)] 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0577,-.4803,.4407;-.9199,-1.1796,-.324;.1281,.8629,-.0257;-.3613,-.4854,1.7975;1.3764,-1.0628,.2965;-1.4051,1.8338,.0665;2.0644,-.9086,-.9328;5.6094,-.4004,-1.9308;-1.6329,.6259,2.6666;-3.5834,.132,-1.7858;2.607,-.8084,-1.8394;2.1565,-.1592,-2.4028;-2.3492,1.9801,.294;-2.4056,1.7767,1.3065;3.5583,-.4675,-1.6438;-2.8574,1.2175,-.1963;-2.3452,1.2851,2.7393;-2.0119,1.9639,3.3416;4.965,.0193,-1.3439;5.2283,-.24,-.45;-3.4062,-.0112,-.8461;-2.624,-.5908,-.8082;1.4084,-1.9841,.5846; Optimization basicity/ CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF45/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 1 1 2 3 4 5 5 6 7 8 9 10 11 11 13 13 14 15 16 17 19 21 2 3 4 5 22 6 9 7 23 13 11 19 17 21 12 15 14 16 17 19 21 18 20 22 1.4247 1.4236 1.42 1.4488 1.8668 1.8171 1.8993 1.4171 0.9658 0.9821 1.0613 0.9674 0.9733 0.9669 0.9705 1.0293 1.0343 1.0394 1.516 1.5184 1.4943 0.9667 0.9674 0.9744 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 1 7 3 4 7 7 12 6 6 14 9 9 14 8 8 15 10 10 16 2 1 1 1 1 1 1 2 3 4 5 5 5 6 9 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 22 3 4 5 4 5 5 22 6 9 7 23 23 13 17 12 15 15 14 16 16 14 18 18 15 20 20 16 22 22 21 108.7397 107.9762 111.9507 109.3284 107.5626 111.2351 127.647 116.4746 129.2484 118.9767 112.5811 110.2693 154.4864 156.997 108.7625 109.9676 108.5329 104.4737 104.5608 106.9103 100.266 105.6534 112.0157 110.9898 105.2492 110.4102 111.5989 105.8409 100.2173 158.5264 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 5 13 11 13 5 13 11 13 7 14 15 16 7 14 15 16 11 17 19 21 11 17 19 21 10 1 18 1 10 1 18 1 -1 -1 -1 -1 -2 -2 -2 -2 181.8069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.8356 180.0079 171.1522 180.4548 181.6415 179.1648 179.1639 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 3 4 5 2 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 1 23 23 3 3 4 4 7 7 12 12 6 6 16 16 6 6 14 14 10 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 5 6 6 9 9 11 11 11 11 13 13 13 13 13 13 13 13 21 21 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 22 6 9 11 11 11 11 13 13 17 17 19 19 19 19 17 17 17 17 21 21 21 21 22 22 22 22 22 6 6 6 9 9 9 7 23 7 23 7 23 21 13 17 12 15 12 15 14 16 14 18 8 20 8 20 9 18 9 18 10 22 10 22 2 2 -44.6261 73.8976 -163.3293 59.3042 -58.3646 -179.2691 -80.4786 37.6685 156.3121 71.299 -59.9389 -48.099 -179.3369 -167.7977 60.9644 -5.2928 2.5449 10.5554 11.0049 129.893 143.5299 -97.582 55.7074 -56.467 -8.6592 -125.171 142.4673 26.3278 -98.5317 145.3288 -30.4336 79.9893 77.7759 -171.8012 -83.7151 26.7801 168.0102 -81.4946 127.0177 10.9173 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00041 0.00062 0.00093 0.00096 0.00137 0.00236 0.00346 0.00419 0.00467 0.00563 0.00726 0.00863 0.01177 0.01261 0.01339 0.01456 0.01539 0.01686 0.01779 0.02333 0.02418 0.02677 0.02867 0.02998 0.03122 0.03268 0.03318 0.03556 0.03911 0.04144 0.04233 0.05036 0.05426 0.05967 0.06073 0.06602 0.07005 0.07111 0.07827 0.08423 0.08823 0.08965 0.09853 0.10733 0.12466 0.22615 0.23247 0.24496 0.30934 0.31720 0.32923 0.35430 0.37465 0.42338 0.47037 0.48760 0.50978 0.51963 0.52076 0.52145 0.52225 0.52369 Angle between quadratic step and forces= 70.93 degrees. 1 2 0.00080812 0.00000050 0.00000090 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.69221 2.69016 2.68345 2.73786 3.52765 3.43377 3.58916 2.67802 1.82513 1.85592 2.00565 1.82807 1.83920 1.82724 1.83398 1.94511 1.95448 1.96427 2.86480 2.86942 2.82382 1.82686 1.82804 1.84125 1.89787 1.88454 1.95391 1.90814 1.87732 1.94142 2.22786 2.03287 2.25581 2.07653 1.96491 1.92456 2.69630 2.74011 1.89826 1.91930 1.89426 1.82341 1.82493 1.86594 1.74997 1.84400 1.95504 1.93714 1.83694 1.92702 1.94777 1.84727 1.74912 2.76681 3.17313 2.98164 3.14173 2.98717 3.14953 3.17024 3.12701 3.12700 -0.77887 1.28976 -2.85063 1.03505 -1.01865 -3.12884 -1.40462 0.65744 2.72816 1.24440 -1.04613 -0.83949 -3.13002 -2.92862 1.06403 -0.09238 0.04442 0.18423 0.19207 2.26706 2.50507 -1.70313 0.97228 -0.98553 -0.15113 -2.18465 2.48652 0.45951 -1.71970 2.53647 -0.53117 1.39608 1.35745 -2.99850 -1.46110 0.46740 2.93233 -1.42235 2.21688 0.19054 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00010 -0.00017 0.00029 -0.00015 0.00192 0.00075 -0.00132 0.00002 -0.00008 0.00054 -0.00001 -0.00002 -0.00000 -0.00001 -0.00027 0.00008 0.00006 -0.00035 0.00093 -0.00034 0.00000 -0.00001 -0.00001 0.00008 0.00007 -0.00010 0.00015 -0.00007 -0.00012 0.00011 0.00032 0.00011 0.00005 -0.00015 -0.00006 -0.00162 -0.00082 -0.00002 0.00014 -0.00005 0.00011 0.00015 0.00023 0.00054 0.00000 -0.00008 0.00009 -0.00003 -0.00003 0.00010 0.00001 0.00018 -0.00055 -0.00006 0.00032 0.00001 0.00073 0.00003 -0.00012 -0.00004 -0.00003 0.00024 0.00050 0.00034 0.00019 -0.00003 0.00007 -0.00058 -0.00037 -0.00043 -0.00087 -0.00067 -0.00086 -0.00066 -0.00093 -0.00073 -0.00257 -0.00058 0.00083 0.00082 0.00082 0.00055 0.00056 0.00090 0.00055 -0.00016 -0.00030 -0.00035 -0.00034 -0.00031 -0.00030 -0.00117 -0.00087 -0.00083 -0.00053 -0.00003 0.00024 -0.00042 -0.00016 0.00250 0.00232 -0.00005 -0.00010 -0.00017 0.00029 -0.00015 0.00192 0.00075 -0.00132 0.00002 -0.00008 0.00054 -0.00001 -0.00002 -0.00000 -0.00001 -0.00027 0.00008 0.00006 -0.00035 0.00093 -0.00034 0.00000 -0.00001 -0.00001 0.00008 0.00007 -0.00010 0.00015 -0.00007 -0.00012 0.00011 0.00032 0.00011 0.00005 -0.00015 -0.00006 -0.00162 -0.00082 -0.00002 0.00014 -0.00005 0.00011 0.00015 0.00023 0.00054 0.00000 -0.00008 0.00009 -0.00003 -0.00003 0.00010 0.00001 0.00018 -0.00055 -0.00006 0.00032 0.00001 0.00073 0.00003 -0.00012 -0.00004 -0.00003 0.00024 0.00050 0.00034 0.00019 -0.00003 0.00007 -0.00058 -0.00037 -0.00043 -0.00087 -0.00067 -0.00086 -0.00066 -0.00093 -0.00073 -0.00257 -0.00058 0.00083 0.00082 0.00082 0.00055 0.00056 0.00090 0.00055 -0.00016 -0.00030 -0.00035 -0.00034 -0.00031 -0.00030 -0.00117 -0.00087 -0.00083 -0.00053 -0.00003 0.00023 -0.00042 -0.00016 0.00250 0.00232 2.69216 2.69006 2.68328 2.73815 3.52750 3.43569 3.58991 2.67670 1.82515 1.85584 2.00619 1.82806 1.83918 1.82724 1.83397 1.94484 1.95456 1.96432 2.86445 2.87035 2.82349 1.82687 1.82803 1.84124 1.89794 1.88462 1.95381 1.90829 1.87725 1.94130 2.22797 2.03318 2.25592 2.07659 1.96476 1.92450 2.69468 2.73930 1.89824 1.91943 1.89420 1.82352 1.82508 1.86617 1.75051 1.84400 1.95497 1.93723 1.83692 1.92699 1.94787 1.84728 1.74930 2.76626 3.17307 2.98196 3.14174 2.98790 3.14956 3.17012 3.12697 3.12697 -0.77863 1.29026 -2.85029 1.03525 -1.01868 -3.12876 -1.40520 0.65707 2.72773 1.24353 -1.04680 -0.84034 -3.13067 -2.92955 1.06330 -0.09495 0.04383 0.18505 0.19289 2.26789 2.50562 -1.70256 0.97318 -0.98499 -0.15129 -2.18495 2.48618 0.45917 -1.72001 2.53616 -0.53234 1.39521 1.35661 -2.99903 -1.46113 0.46764 2.93191 -1.42251 2.21938 0.19286 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.002556 0.000808 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.921537e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.7671166268 23 23 23 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) -0.0205204563 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.424656 0.000000 1.423569 2.315021 0.000000 1.420018 2.301044 2.319733 0.000000 1.448815 2.381562 2.317395 2.367666 0.000000 2.763083 3.077099 1.817072 3.076416 4.022396 0.000000 2.469152 3.057814 2.776752 3.676602 1.417146 4.533927 0.000000 6.037542 6.769152 5.938892 7.039643 4.828886 7.627848 3.717735 0.000000 3.006085 3.565416 3.225783 1.899301 4.186282 2.876043 5.383351 8.639491 0.000000 4.311577 3.309245 4.172252 4.858280 5.510269 3.327508 5.805861 9.209390 4.885936 0.000000 3.435937 3.856659 3.496882 4.705555 2.478170 5.168257 1.061343 3.031345 6.351276 6.261720 0.000000 3.548709 3.850566 3.287839 4.907932 2.951473 4.770139 1.652553 3.493390 6.377686 5.780311 0.970500 0.000000 3.445026 3.522612 2.736305 3.505827 4.810337 0.982110 5.415677 8.599791 2.824225 3.043788 6.073867 5.670170 0.000000 3.451318 3.688620 3.004902 3.088263 4.835959 1.594363 5.675068 8.914082 1.941999 3.695247 6.458060 6.190286 1.034265 0.000000 4.074281 4.722712 4.019321 5.215955 2.979946 5.732069 1.712318 2.072138 6.835515 7.168295 1.029306 1.623689 6.681697 7.022083 0.000000 3.433087 3.084832 3.011352 3.620179 4.834015 1.599463 5.411725 8.792807 3.169551 2.057097 6.055110 5.648274 1.039444 1.666003 6.789435 0.000000 3.764874 4.182155 3.733707 2.820931 5.032920 2.885978 6.143399 9.376941 0.973263 4.831091 7.062038 6.985174 2.542142 1.515987 7.558785 2.980789 0.000000 4.321193 4.950866 4.138883 3.332862 5.469391 3.333397 6.567966 9.564158 1.545818 5.667066 7.474191 7.408202 3.066219 2.081237 7.860905 3.713377 0.966734 0.000000 5.245607 6.091844 5.083842 6.204264 4.091496 6.772000 3.073084 0.967371 7.745017 8.560608 2.547684 3.006831 7.747622 8.027439 1.518432 7.996467 8.468459 8.626338 0.000000 5.252298 6.220955 5.235356 6.029530 4.008968 6.969191 3.269699 1.537480 7.585484 8.920209 3.020749 3.640952 7.931050 8.088856 2.065408 8.219996 8.357994 8.464904 0.967356 0.000000 3.724853 2.796310 3.732108 4.060141 5.028394 2.870785 5.544406 9.089013 3.986171 0.966933 6.146692 5.778331 2.526378 2.971804 7.024955 1.494303 3.957424 4.835464 8.386113 8.646691 0.000000 2.960270 1.866752 3.209290 3.452580 4.176826 2.851243 4.700742 8.311735 3.812751 1.548760 5.336114 5.057821 2.810747 3.182004 6.239737 1.923233 4.022669 4.911439 7.632300 7.868301 0.974350 0.000000 2.026448 2.625591 3.180700 2.617056 0.965816 4.770759 1.972164 5.146250 4.516229 5.917278 2.948673 3.579684 5.469803 5.404757 3.447908 5.390439 5.424023 5.906472 4.514710 4.324863 5.396233 4.487828 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0391,-.2143,-.6033;-.4847,1,-1.1331;-.009,-.1515,.8181;-.7834,-1.2802,-1.0547;1.4214,-.4201,-.9853;-1.6494,.0834,1.5636;2.4231,.3969,-.4044;5.929,-.1184,.7201;-2.4581,-1.8732,-.3831;-2.7408,2.9577,.2912;3.1972,.9899,.0145;2.8333,1.5,.7557;-2.6259,.1856,1.5429;-2.9632,-.6537,1.0414;3.9493,.3848,.3718;-2.7903,.9986,.9164;-3.2706,-1.8422,.1519;-3.2878,-2.6716,.6484;5.0615,-.5152,.8805;5.0695,-1.3503,.3924;-2.85,2.0842,-.1087;-2.0238,1.9088,-.5945;1.5389,-.4638,-1.9429; 1.3776945 0.3846451 0.3604983 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= 298 RedAO= T EigKep= 1.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015932785388 -784.015932785 1 7.814096186509e+02 -3.171553382494e+03 9.433695212281e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7163 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1007182259. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 44551 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.61D-14 1.39D-09 XBig12= 2.82D+01 9.95D-01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.61D-14 1.39D-09 XBig12= 1.60D+00 1.23D-01. 69 vectors produced by pass 2 Test12= 1.61D-14 1.39D-09 XBig12= 1.55D-02 1.88D-02. 69 vectors produced by pass 3 Test12= 1.61D-14 1.39D-09 XBig12= 5.67D-05 6.70D-04. 69 vectors produced by pass 4 Test12= 1.61D-14 1.39D-09 XBig12= 1.04D-07 2.83D-05. 43 vectors produced by pass 5 Test12= 1.61D-14 1.39D-09 XBig12= 1.12D-10 1.16D-06. 6 vectors produced by pass 6 Test12= 1.61D-14 1.39D-09 XBig12= 8.67D-14 3.03D-08. 2 vectors produced by pass 7 Test12= 1.61D-14 1.39D-09 XBig12= 1.10D-16 1.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 396 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 78.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 80.383 0.172 80.076 1.258 1.069 74.103 75.463 0.362 76.351 0.556 1.545 71.688 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2867.100S Sun Jul 16 20:55:29 2023 -24.65778 -24.65240 -24.65197 -19.19484 -19.19465 -19.15732 -19.15248 -19.15175 -19.13963 -6.86799 -1.20879 -1.16732 -1.16276 -1.09901 -1.09555 -1.04335 -1.04115 -1.03614 -1.02559 -0.59842 -0.59087 -0.59052 -0.58378 -0.57855 -0.55755 -0.55629 -0.55565 -0.53895 -0.50991 -0.50702 -0.45570 -0.45068 -0.43645 -0.43374 -0.42459 -0.41432 -0.41171 -0.40446 -0.40129 -0.39778 -0.38087 -0.37436 -0.35598 -0.35386 -0.34679 -0.33979 -0.00956 0.00950 0.02258 0.02712 0.04948 0.06515 0.08448 0.09362 0.10125 0.11321 0.12272 0.12778 0.13250 0.13642 0.14933 0.15382 0.15934 0.16082 0.16210 0.16570 0.17395 0.17876 0.18449 0.18871 0.19730 0.20460 0.21145 0.21484 0.22495 0.22842 0.23497 0.24861 0.25443 0.25905 0.27149 0.27466 0.27940 0.28610 0.28751 0.29242 0.29744 0.30845 0.31726 0.32511 0.33835 0.34474 0.35107 0.35522 0.37928 0.40355 0.41300 0.43363 0.46161 0.46368 0.47387 0.49058 0.49281 0.50443 0.50743 0.50908 0.51476 0.51889 0.52604 0.53817 0.54868 0.55910 0.58287 0.61050 0.61658 0.62003 0.62607 0.63862 0.67008 0.76611 0.88833 0.91460 0.92330 0.93403 0.94631 0.95260 0.96643 0.97114 0.97625 0.99667 1.00449 1.01184 1.02463 1.03541 1.04340 1.06027 1.07272 1.07406 1.09739 1.16272 1.16880 1.19594 1.20571 1.23571 1.24112 1.25846 1.27760 1.28483 1.29377 1.30627 1.33250 1.35819 1.36494 1.36826 1.39048 1.39512 1.40199 1.40543 1.41614 1.42213 1.42957 1.44117 1.45364 1.46818 1.48750 1.50958 1.51587 1.55927 1.58972 1.59081 1.60470 1.62828 1.63588 1.67223 1.67622 1.70475 1.72165 1.72835 1.81832 1.82311 1.83534 1.87467 1.89938 1.94617 1.96302 1.97534 1.99116 1.99979 2.00345 2.04337 2.04972 2.11168 2.16501 2.17389 2.20659 2.21116 2.25357 2.26518 2.31131 2.33656 2.37404 2.41385 2.42215 2.51704 2.55939 2.59212 2.60186 2.61460 2.65453 2.66791 2.68194 2.74130 2.75114 2.77101 2.79168 2.86965 3.09815 3.10541 3.12101 3.12361 3.14026 3.15901 3.16668 3.19368 3.23661 3.25544 3.25853 3.27477 3.27699 3.28105 3.29078 3.31390 3.45214 3.49969 3.51754 3.65471 3.68136 3.68324 3.76794 3.79553 3.80126 3.80444 3.81682 3.82405 3.82852 3.83026 3.84389 3.85752 3.86791 3.88472 3.89208 3.90143 3.90763 3.94500 3.96051 4.08350 4.20686 4.22874 4.36461 4.63914 4.65362 4.93784 4.94694 4.95764 5.00368 5.06724 5.14971 5.26199 5.33550 5.34621 5.38085 5.52047 5.57721 5.60059 5.61116 5.63157 5.65518 5.72109 5.82148 6.28864 6.29062 6.38746 6.39057 6.45733 6.51114 6.59198 6.60382 6.61889 14.53178 49.82729 49.83912 49.86966 49.87725 49.89716 49.93286 66.81778 66.82628 66.83891 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 B F F F O H H H H H O H O H H H O H O H O H H 1.090512 -0.499525 -0.467418 -0.499280 -0.787310 0.381048 0.575695 0.346492 0.360830 0.344670 -0.610710 0.368505 -0.565342 0.504012 0.552093 0.508751 -0.664930 0.342997 -0.645958 0.342307 -0.671182 0.367081 0.326661 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 B F F F O O O O O O 1.090512 -0.499525 -0.467418 -0.499280 -0.460649 0.885583 0.828469 0.038897 0.042841 0.040570 1.00000 3.62210628e+00 5.74187816e-01 1.23939042e+00 8.03833806e+01 1.72098739e-01 8.00762986e+01 1.25760167e+00 1.06854151e+00 7.41034482e+01 -5.2784 -0.0014 -0.0011 -0.0011 10.9794 17.4236 24.6147 32.7279 44.2127 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 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -784.0159328 1.083E-9 1.718E-5 0.1721473 0.1906303 -783.8253025 -783.8243583 -783.8917271 22.7430117,-17.832513,-4.9104987,-15.2726527,-8.5186102,6.2221765 C01 [X(B1F3H13O6)] 3.2683055 0.3262348 -2.048703 2.5131444 -0.091149 -0.0792526 -0.1198202 2.2430428 0.0932441 0.0056526 0.0519374 2.2855513 -1.1833734 -0.1598239 -0.3120578 -0.1816283 -0.7549289 -0.1733067 -0.3395675 -0.1571487 -0.8014095 -0.7521502 0.0951783 0.0298031 0.1253085 -1.2676282 0.1788321 0.0061225 0.204709 -0.6418378 -0.788152 0.0899289 0.3126212 0.0992589 -0.6390869 -0.0786423 0.3045138 -0.0847566 -1.31383 -1.5352718 0.2707602 0.3094664 0.2549875 -0.8410118 -0.0099327 0.3422132 0.0038187 -1.240428 0.7728714 -0.1739115 -0.0585997 -0.1056116 0.5189299 -0.0192346 -0.0799283 -0.0005214 0.3974617 0.831455 0.1352869 -0.6973351 0.1660948 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0.000005220 -0.000001396 -0.000007557 -0.000005511 -0.000000498 -0.000022990 -0.000030761 -0.000012617 -0.000010965 0.000000380 0.000002158 -0.000014604 0.000009201 -0.000013209 -0.000002800 -0.000024095 -0.000003158 0.000002921 0.000004867 -0.000015221 -0.000004387 0.000014887 -0.000012051 0.000002198 0.000028004 -0.000013605 0.000001629 0.000038482 -0.000012121 -0.000001867 -0.000035568 0.000015950 0.000002084 -0.000028850 0.000007470 0.000011848 0.000014158 0.000019220 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0577,-.4803,.4407;-.9199,-1.1796,-.324;.1281,.8629,-.0257;-.3613,-.4854,1.7975;1.3764,-1.0628,.2965;-1.4051,1.8338,.0665;2.0644,-.9086,-.9328;5.6094,-.4004,-1.9308;-1.6329,.6259,2.6666;-3.5834,.132,-1.7858;2.607,-.8084,-1.8394;2.1565,-.1592,-2.4028;-2.3492,1.9801,.294;-2.4056,1.7767,1.3065;3.5583,-.4675,-1.6438;-2.8574,1.2175,-.1963;-2.3452,1.2851,2.7393;-2.0119,1.9639,3.3416;4.965,.0193,-1.3439;5.2283,-.24,-.45;-3.4062,-.0112,-.8461;-2.624,-.5908,-.8082;1.4084,-1.9841,.5846; Gaussian 16 16-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0577,-.4803,.4407;-.9199,-1.1796,-.324;.1281,.8629,-.0257;-.3613,-.4854,1.7975;1.3764,-1.0628,.2965;-1.4051,1.8338,.0665;2.0644,-.9086,-.9328;5.6094,-.4004,-1.9308;-1.6329,.6259,2.6666;-3.5834,.132,-1.7858;2.607,-.8084,-1.8394;2.1565,-.1592,-2.4028;-2.3492,1.9801,.294;-2.4056,1.7767,1.3065;3.5583,-.4675,-1.6438;-2.8574,1.2175,-.1963;-2.3452,1.2851,2.7393;-2.0119,1.9639,3.3416;4.965,.0193,-1.3439;5.2283,-.24,-.45;-3.4062,-.0112,-.8461;-2.624,-.5908,-.8082;1.4084,-1.9841,.5846; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.7671166268 23 23 23 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) -0.0205204563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424656 0.000000 1.423569 2.315021 0.000000 1.420018 2.301044 2.319733 0.000000 1.448815 2.381562 2.317395 2.367666 0.000000 2.763083 3.077099 1.817072 3.076416 4.022396 0.000000 2.469152 3.057814 2.776752 3.676602 1.417146 4.533927 0.000000 6.037542 6.769152 5.938892 7.039643 4.828886 7.627848 3.717735 0.000000 3.006085 3.565416 3.225783 1.899301 4.186282 2.876043 5.383351 8.639491 0.000000 4.311577 3.309245 4.172252 4.858280 5.510269 3.327508 5.805861 9.209390 4.885936 0.000000 3.435937 3.856659 3.496882 4.705555 2.478170 5.168257 1.061343 3.031345 6.351276 6.261720 0.000000 3.548709 3.850566 3.287839 4.907932 2.951473 4.770139 1.652553 3.493390 6.377686 5.780311 0.970500 0.000000 3.445026 3.522612 2.736305 3.505827 4.810337 0.982110 5.415677 8.599791 2.824225 3.043788 6.073867 5.670170 0.000000 3.451318 3.688620 3.004902 3.088263 4.835959 1.594363 5.675068 8.914082 1.941999 3.695247 6.458060 6.190286 1.034265 0.000000 4.074281 4.722712 4.019321 5.215955 2.979946 5.732069 1.712318 2.072138 6.835515 7.168295 1.029306 1.623689 6.681697 7.022083 0.000000 3.433087 3.084832 3.011352 3.620179 4.834015 1.599463 5.411725 8.792807 3.169551 2.057097 6.055110 5.648274 1.039444 1.666003 6.789435 0.000000 3.764874 4.182155 3.733707 2.820931 5.032920 2.885978 6.143399 9.376941 0.973263 4.831091 7.062038 6.985174 2.542142 1.515987 7.558785 2.980789 0.000000 4.321193 4.950866 4.138883 3.332862 5.469391 3.333397 6.567966 9.564158 1.545818 5.667066 7.474191 7.408202 3.066219 2.081237 7.860905 3.713377 0.966734 0.000000 5.245607 6.091844 5.083842 6.204264 4.091496 6.772000 3.073084 0.967371 7.745017 8.560608 2.547684 3.006831 7.747622 8.027439 1.518432 7.996467 8.468459 8.626338 0.000000 5.252298 6.220955 5.235356 6.029530 4.008968 6.969191 3.269699 1.537480 7.585484 8.920209 3.020749 3.640952 7.931050 8.088856 2.065408 8.219996 8.357994 8.464904 0.967356 0.000000 3.724853 2.796310 3.732108 4.060141 5.028394 2.870785 5.544406 9.089013 3.986171 0.966933 6.146692 5.778331 2.526378 2.971804 7.024955 1.494303 3.957424 4.835464 8.386113 8.646691 0.000000 2.960270 1.866752 3.209290 3.452580 4.176826 2.851243 4.700742 8.311735 3.812751 1.548760 5.336114 5.057821 2.810747 3.182004 6.239737 1.923233 4.022669 4.911439 7.632300 7.868301 0.974350 0.000000 2.026448 2.625591 3.180700 2.617056 0.965816 4.770759 1.972164 5.146250 4.516229 5.917278 2.948673 3.579684 5.469803 5.404757 3.447908 5.390439 5.424023 5.906472 4.514710 4.324863 5.396233 4.487828 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0391,-.2143,-.6033;-.4847,1,-1.1331;-.009,-.1515,.8181;-.7834,-1.2802,-1.0547;1.4214,-.4201,-.9853;-1.6494,.0834,1.5636;2.4231,.3969,-.4044;5.929,-.1184,.7201;-2.4581,-1.8732,-.3831;-2.7408,2.9577,.2912;3.1972,.9899,.0145;2.8333,1.5,.7557;-2.6259,.1856,1.5429;-2.9632,-.6537,1.0414;3.9493,.3848,.3718;-2.7903,.9986,.9164;-3.2706,-1.8422,.1519;-3.2878,-2.6716,.6484;5.0615,-.5152,.8805;5.0695,-1.3503,.3924;-2.85,2.0842,-.1087;-2.0238,1.9088,-.5945;1.5389,-.4638,-1.9429; 1.3776945 0.3846451 0.3604983 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= 298 RedAO= T EigKep= 1.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015932785375 -784.015932785 1 7.814096213281e+02 -3.171553383314e+03 9.433695193713e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT52.500S Sun Jul 16 20:55:36 2023 -24.65778 -24.65240 -24.65197 -19.19484 -19.19465 -19.15732 -19.15248 -19.15175 -19.13963 -6.86799 -1.20879 -1.16732 -1.16276 -1.09901 -1.09555 -1.04335 -1.04115 -1.03614 -1.02559 -0.59842 -0.59087 -0.59052 -0.58378 -0.57855 -0.55755 -0.55629 -0.55565 -0.53895 -0.50991 -0.50702 -0.45570 -0.45068 -0.43645 -0.43374 -0.42459 -0.41432 -0.41171 -0.40446 -0.40129 -0.39778 -0.38087 -0.37436 -0.35598 -0.35386 -0.34679 -0.33979 -0.00956 0.00950 0.02258 0.02712 0.04948 0.06515 0.08448 0.09362 0.10125 0.11321 0.12272 0.12778 0.13250 0.13642 0.14933 0.15382 0.15934 0.16082 0.16210 0.16570 0.17395 0.17876 0.18449 0.18871 0.19730 0.20460 0.21145 0.21484 0.22495 0.22842 0.23497 0.24861 0.25443 0.25905 0.27149 0.27466 0.27940 0.28610 0.28751 0.29242 0.29744 0.30845 0.31726 0.32511 0.33835 0.34474 0.35107 0.35522 0.37928 0.40355 0.41300 0.43363 0.46161 0.46368 0.47387 0.49058 0.49281 0.50443 0.50743 0.50908 0.51476 0.51889 0.52604 0.53817 0.54868 0.55910 0.58287 0.61050 0.61658 0.62003 0.62607 0.63862 0.67008 0.76611 0.88833 0.91460 0.92330 0.93403 0.94631 0.95260 0.96643 0.97114 0.97625 0.99667 1.00449 1.01184 1.02463 1.03541 1.04340 1.06027 1.07272 1.07406 1.09739 1.16272 1.16880 1.19594 1.20571 1.23571 1.24112 1.25846 1.27760 1.28483 1.29377 1.30627 1.33250 1.35819 1.36494 1.36826 1.39048 1.39512 1.40199 1.40543 1.41614 1.42213 1.42957 1.44117 1.45364 1.46818 1.48750 1.50958 1.51587 1.55927 1.58972 1.59081 1.60470 1.62828 1.63588 1.67223 1.67622 1.70475 1.72165 1.72835 1.81832 1.82311 1.83534 1.87467 1.89938 1.94617 1.96302 1.97534 1.99116 1.99979 2.00345 2.04337 2.04972 2.11168 2.16501 2.17389 2.20659 2.21116 2.25357 2.26518 2.31131 2.33656 2.37404 2.41385 2.42215 2.51704 2.55939 2.59212 2.60186 2.61460 2.65453 2.66791 2.68194 2.74130 2.75114 2.77101 2.79168 2.86965 3.09815 3.10541 3.12101 3.12361 3.14026 3.15901 3.16668 3.19368 3.23661 3.25544 3.25853 3.27477 3.27699 3.28105 3.29078 3.31390 3.45214 3.49969 3.51754 3.65471 3.68136 3.68324 3.76794 3.79553 3.80126 3.80444 3.81682 3.82405 3.82851 3.83026 3.84389 3.85752 3.86791 3.88472 3.89208 3.90143 3.90763 3.94500 3.96051 4.08350 4.20686 4.22874 4.36461 4.63914 4.65362 4.93784 4.94694 4.95764 5.00368 5.06724 5.14971 5.26199 5.33550 5.34621 5.38085 5.52047 5.57721 5.60059 5.61116 5.63157 5.65518 5.72109 5.82148 6.28864 6.29062 6.38746 6.39057 6.45733 6.51114 6.59198 6.60382 6.61889 14.53178 49.82729 49.83912 49.86966 49.87725 49.89716 49.93286 66.81778 66.82628 66.83891 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 B F F F O H H H H H O H O H H H O H O H O H H 1.090512 -0.499525 -0.467418 -0.499280 -0.787310 0.381048 0.575695 0.346492 0.360830 0.344671 -0.610710 0.368505 -0.565342 0.504012 0.552093 0.508751 -0.664930 0.342997 -0.645958 0.342307 -0.671182 0.367081 0.326661 1.00000 9.2065 1.4594 3.1502 9.8394 12.1694 -38.0185 -57.6035 0.2155 -9.6366 3.5529 39.9869 -10.2010 -29.7860 0.2155 -9.6366 3.5529 358.9661 10.3935 -12.5936 -31.1769 -26.5891 32.4707 3.9683 -0.5019 24.8365 17.9411 -678.3675 -304.1280 -313.9605 -86.3735 -20.0145 -11.4545 0.8872 -31.6978 9.5319 -310.9642 -512.3752 -134.3940 34.1033 -38.9610 20.7084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 16-Jul-2023 0 Wavefunction basicity/ CONF45 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0159328 RMSD=1.349e-09 Dipole=3.2683058,0.3262353,-2.0487028 Quadrupole=22.7430114,-17.8325134,-4.910498,-15.2726532,-8.5186103,6.2221758 PG=C01 [X(B1F3H13O6)] 0 0.0576942717 -0.4802700868 0.4406763859 0 -0.9199429448 -1.1796183812 -0.3240332015 0 0.1280952886 0.8629072264 -0.025657641 0 -0.3612949906 -0.4853819625 1.7974644339 0 1.3763873442 -1.0627878587 0.2964968011 0 -1.4050819005 1.8337961712 0.0664944576 0 2.0643772041 -0.9086000782 -0.9328112998 0 5.6094194462 -0.4004098222 -1.9307952485 0 -1.6329046464 0.625886089 2.666623672 0 -3.5834259302 0.1319698581 -1.7857783847 0 2.6070470832 -0.8084054565 -1.8394089757 0 2.1564769647 -0.1592171634 -2.4028023521 0 -2.3491956656 1.9801331093 0.2940330568 0 -2.4056073004 1.7767276278 1.3065294066 0 3.5583492128 -0.4674809777 -1.6437937458 0 -2.8574350256 1.2174648941 -0.1963489597 0 -2.345205233 1.2851165623 2.7393187781 0 -2.0119284707 1.9639052753 3.3416040776 0 4.9650297677 0.0193173405 -1.343941176 0 5.2283486368 -0.2399696839 -0.4499546625 0 -3.4062350657 -0.0112058283 -0.846063721 0 -2.6239569405 -0.5908318158 -0.8082124317 0 1.4083656385 -1.9840916718 0.5845542354 Gaussian 16 16-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0577,-.4803,.4407;-.9199,-1.1796,-.324;.1281,.8629,-.0257;-.3613,-.4854,1.7975;1.3764,-1.0628,.2965;-1.4051,1.8338,.0665;2.0644,-.9086,-.9328;5.6094,-.4004,-1.9308;-1.6329,.6259,2.6666;-3.5834,.132,-1.7858;2.607,-.8084,-1.8394;2.1565,-.1592,-2.4028;-2.3492,1.9801,.294;-2.4056,1.7767,1.3065;3.5583,-.4675,-1.6438;-2.8574,1.2175,-.1963;-2.3452,1.2851,2.7393;-2.0119,1.9639,3.3416;4.965,.0193,-1.3439;5.2283,-.24,-.45;-3.4062,-.0112,-.8461;-2.624,-.5908,-.8082;1.4084,-1.9841,.5846; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 308 A 298 A 298 464 308 46 46 662.7671166268 23 23 23 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) -0.0205204563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424656 0.000000 1.423569 2.315021 0.000000 1.420018 2.301044 2.319733 0.000000 1.448815 2.381562 2.317395 2.367666 0.000000 2.763083 3.077099 1.817072 3.076416 4.022396 0.000000 2.469152 3.057814 2.776752 3.676602 1.417146 4.533927 0.000000 6.037542 6.769152 5.938892 7.039643 4.828886 7.627848 3.717735 0.000000 3.006085 3.565416 3.225783 1.899301 4.186282 2.876043 5.383351 8.639491 0.000000 4.311577 3.309245 4.172252 4.858280 5.510269 3.327508 5.805861 9.209390 4.885936 0.000000 3.435937 3.856659 3.496882 4.705555 2.478170 5.168257 1.061343 3.031345 6.351276 6.261720 0.000000 3.548709 3.850566 3.287839 4.907932 2.951473 4.770139 1.652553 3.493390 6.377686 5.780311 0.970500 0.000000 3.445026 3.522612 2.736305 3.505827 4.810337 0.982110 5.415677 8.599791 2.824225 3.043788 6.073867 5.670170 0.000000 3.451318 3.688620 3.004902 3.088263 4.835959 1.594363 5.675068 8.914082 1.941999 3.695247 6.458060 6.190286 1.034265 0.000000 4.074281 4.722712 4.019321 5.215955 2.979946 5.732069 1.712318 2.072138 6.835515 7.168295 1.029306 1.623689 6.681697 7.022083 0.000000 3.433087 3.084832 3.011352 3.620179 4.834015 1.599463 5.411725 8.792807 3.169551 2.057097 6.055110 5.648274 1.039444 1.666003 6.789435 0.000000 3.764874 4.182155 3.733707 2.820931 5.032920 2.885978 6.143399 9.376941 0.973263 4.831091 7.062038 6.985174 2.542142 1.515987 7.558785 2.980789 0.000000 4.321193 4.950866 4.138883 3.332862 5.469391 3.333397 6.567966 9.564158 1.545818 5.667066 7.474191 7.408202 3.066219 2.081237 7.860905 3.713377 0.966734 0.000000 5.245607 6.091844 5.083842 6.204264 4.091496 6.772000 3.073084 0.967371 7.745017 8.560608 2.547684 3.006831 7.747622 8.027439 1.518432 7.996467 8.468459 8.626338 0.000000 5.252298 6.220955 5.235356 6.029530 4.008968 6.969191 3.269699 1.537480 7.585484 8.920209 3.020749 3.640952 7.931050 8.088856 2.065408 8.219996 8.357994 8.464904 0.967356 0.000000 3.724853 2.796310 3.732108 4.060141 5.028394 2.870785 5.544406 9.089013 3.986171 0.966933 6.146692 5.778331 2.526378 2.971804 7.024955 1.494303 3.957424 4.835464 8.386113 8.646691 0.000000 2.960270 1.866752 3.209290 3.452580 4.176826 2.851243 4.700742 8.311735 3.812751 1.548760 5.336114 5.057821 2.810747 3.182004 6.239737 1.923233 4.022669 4.911439 7.632300 7.868301 0.974350 0.000000 2.026448 2.625591 3.180700 2.617056 0.965816 4.770759 1.972164 5.146250 4.516229 5.917278 2.948673 3.579684 5.469803 5.404757 3.447908 5.390439 5.424023 5.906472 4.514710 4.324863 5.396233 4.487828 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0391,-.2143,-.6033;-.4847,1,-1.1331;-.009,-.1515,.8181;-.7834,-1.2802,-1.0547;1.4214,-.4201,-.9853;-1.6494,.0834,1.5636;2.4231,.3969,-.4044;5.929,-.1184,.7201;-2.4581,-1.8732,-.3831;-2.7408,2.9577,.2912;3.1972,.9899,.0145;2.8333,1.5,.7557;-2.6259,.1856,1.5429;-2.9632,-.6537,1.0414;3.9493,.3848,.3718;-2.7903,.9986,.9164;-3.2706,-1.8422,.1519;-3.2878,-2.6716,.6484;5.0615,-.5152,.8805;5.0695,-1.3503,.3924;-2.85,2.0842,-.1087;-2.0238,1.9088,-.5945;1.5389,-.4638,-1.9429; 1.3776945 0.3846451 0.3604983 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= 298 RedAO= T EigKep= 1.81D-04 NBF= 298 NBsUse= 298 1.00D-06 EigRej= -1.00D+00 NBFU= 298 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= 302 302 302 302 302 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.015932785375 -784.015932785 1 7.814096213281e+02 -3.171553383314e+03 9.433695193713e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324424942 LenY= 11324329637 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. PT855.400S Sun Jul 16 20:57:38 2023 -24.65778 -24.65240 -24.65197 -19.19484 -19.19465 -19.15732 -19.15248 -19.15175 -19.13963 -6.86799 -1.20879 -1.16732 -1.16276 -1.09901 -1.09555 -1.04335 -1.04115 -1.03614 -1.02559 -0.59842 -0.59087 -0.59052 -0.58378 -0.57855 -0.55755 -0.55629 -0.55565 -0.53895 -0.50991 -0.50702 -0.45570 -0.45068 -0.43645 -0.43374 -0.42459 -0.41432 -0.41171 -0.40446 -0.40129 -0.39778 -0.38087 -0.37436 -0.35598 -0.35386 -0.34679 -0.33979 -0.00956 0.00950 0.02258 0.02712 0.04948 0.06515 0.08448 0.09362 0.10125 0.11321 0.12272 0.12778 0.13250 0.13642 0.14933 0.15382 0.15934 0.16082 0.16210 0.16570 0.17395 0.17876 0.18449 0.18871 0.19730 0.20460 0.21145 0.21484 0.22495 0.22842 0.23497 0.24861 0.25443 0.25905 0.27149 0.27466 0.27940 0.28610 0.28751 0.29242 0.29744 0.30845 0.31726 0.32511 0.33835 0.34474 0.35107 0.35522 0.37928 0.40355 0.41300 0.43363 0.46161 0.46368 0.47387 0.49058 0.49281 0.50443 0.50743 0.50908 0.51476 0.51889 0.52604 0.53817 0.54868 0.55910 0.58287 0.61050 0.61658 0.62003 0.62607 0.63862 0.67008 0.76611 0.88833 0.91460 0.92330 0.93403 0.94631 0.95260 0.96643 0.97114 0.97625 0.99667 1.00449 1.01184 1.02463 1.03541 1.04340 1.06027 1.07272 1.07406 1.09739 1.16272 1.16880 1.19594 1.20571 1.23571 1.24112 1.25846 1.27760 1.28483 1.29377 1.30627 1.33250 1.35819 1.36494 1.36826 1.39048 1.39512 1.40199 1.40543 1.41614 1.42213 1.42957 1.44117 1.45364 1.46818 1.48750 1.50958 1.51587 1.55927 1.58972 1.59081 1.60470 1.62828 1.63588 1.67223 1.67622 1.70475 1.72165 1.72835 1.81832 1.82311 1.83534 1.87467 1.89938 1.94617 1.96302 1.97534 1.99116 1.99979 2.00345 2.04337 2.04972 2.11168 2.16501 2.17389 2.20659 2.21116 2.25357 2.26518 2.31131 2.33656 2.37404 2.41385 2.42215 2.51704 2.55939 2.59212 2.60186 2.61460 2.65453 2.66791 2.68194 2.74130 2.75114 2.77101 2.79168 2.86965 3.09815 3.10541 3.12101 3.12361 3.14026 3.15901 3.16668 3.19368 3.23661 3.25544 3.25853 3.27477 3.27699 3.28105 3.29078 3.31390 3.45214 3.49969 3.51754 3.65471 3.68136 3.68324 3.76794 3.79553 3.80126 3.80444 3.81682 3.82405 3.82851 3.83026 3.84389 3.85752 3.86791 3.88472 3.89208 3.90143 3.90763 3.94500 3.96051 4.08350 4.20686 4.22874 4.36461 4.63914 4.65362 4.93784 4.94694 4.95764 5.00368 5.06724 5.14971 5.26199 5.33550 5.34621 5.38085 5.52047 5.57721 5.60059 5.61116 5.63157 5.65518 5.72109 5.82148 6.28864 6.29062 6.38746 6.39057 6.45733 6.51114 6.59198 6.60382 6.61889 14.53178 49.82729 49.83912 49.86966 49.87725 49.89716 49.93286 66.81778 66.82628 66.83891 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 B F F F O H H H H H O H O H H H O H O H O H H 1.090512 -0.499525 -0.467418 -0.499280 -0.787310 0.381048 0.575695 0.346492 0.360830 0.344671 -0.610710 0.368505 -0.565342 0.504012 0.552093 0.508751 -0.664930 0.342997 -0.645958 0.342307 -0.671182 0.367081 0.326661 1.00000 9.2065 1.4594 3.1502 9.8394 12.1694 -38.0185 -57.6035 0.2155 -9.6366 3.5529 39.9869 -10.2010 -29.7860 0.2155 -9.6366 3.5529 358.9661 10.3935 -12.5936 -31.1769 -26.5891 32.4707 3.9683 -0.5019 24.8365 17.9411 -678.3675 -304.1280 -313.9605 -86.3735 -20.0145 -11.4545 0.8872 -31.6978 9.5319 -310.9642 -512.3752 -134.3940 34.1033 -38.9610 20.7084 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 16-Jul-2023 0 Wavefunction basicity/CONF45 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0159328 RMSD=1.349e-09 Dipole=3.2683058,0.3262353,-2.0487028 Quadrupole=22.7430114,-17.8325134,-4.910498,-15.2726532,-8.5186103,6.2221758 PG=C01 [X(B1F3H13O6)] 0 0.0576942717 -0.4802700868 0.4406763859 0 -0.9199429448 -1.1796183812 -0.3240332015 0 0.1280952886 0.8629072264 -0.025657641 0 -0.3612949906 -0.4853819625 1.7974644339 0 1.3763873442 -1.0627878587 0.2964968011 0 -1.4050819005 1.8337961712 0.0664944576 0 2.0643772041 -0.9086000782 -0.9328112998 0 5.6094194462 -0.4004098222 -1.9307952485 0 -1.6329046464 0.625886089 2.666623672 0 -3.5834259302 0.1319698581 -1.7857783847 0 2.6070470832 -0.8084054565 -1.8394089757 0 2.1564769647 -0.1592171634 -2.4028023521 0 -2.3491956656 1.9801331093 0.2940330568 0 -2.4056073004 1.7767276278 1.3065294066 0 3.5583492128 -0.4674809777 -1.6437937458 0 -2.8574350256 1.2174648941 -0.1963489597 0 -2.345205233 1.2851165623 2.7393187781 0 -2.0119284707 1.9639052753 3.3416040776 0 4.9650297677 0.0193173405 -1.343941176 0 5.2283486368 -0.2399696839 -0.4499546625 0 -3.4062350657 -0.0112058283 -0.846063721 0 -2.6239569405 -0.5908318158 -0.8082124317 0 1.4083656385 -1.9840916718 0.5845542354 Gaussian 16 16-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 63 C1[X(BF3H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0577,-.4803,.4407;-.9199,-1.1796,-.324;.1281,.8629,-.0257;-.3613,-.4854,1.7975;1.3764,-1.0628,.2965;-1.4051,1.8338,.0665;2.0644,-.9086,-.9328;5.6094,-.4004,-1.9308;-1.6329,.6259,2.6666;-3.5834,.132,-1.7858;2.607,-.8084,-1.8394;2.1565,-.1592,-2.4028;-2.3492,1.9801,.294;-2.4056,1.7767,1.3065;3.5583,-.4675,-1.6438;-2.8574,1.2175,-.1963;-2.3452,1.2851,2.7393;-2.0119,1.9639,3.3416;4.965,.0193,-1.3439;5.2283,-.24,-.45;-3.4062,-.0112,-.8461;-2.624,-.5908,-.8082;1.4084,-1.9841,.5846; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF45 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 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 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 567 A 507 A 507 723 567 46 46 662.7671166268 23 23 23 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) -0.0205204563 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.424656 0.000000 1.423569 2.315021 0.000000 1.420018 2.301044 2.319733 0.000000 1.448815 2.381562 2.317395 2.367666 0.000000 2.763083 3.077099 1.817072 3.076416 4.022396 0.000000 2.469152 3.057814 2.776752 3.676602 1.417146 4.533927 0.000000 6.037542 6.769152 5.938892 7.039643 4.828886 7.627848 3.717735 0.000000 3.006085 3.565416 3.225783 1.899301 4.186282 2.876043 5.383351 8.639491 0.000000 4.311577 3.309245 4.172252 4.858280 5.510269 3.327508 5.805861 9.209390 4.885936 0.000000 3.435937 3.856659 3.496882 4.705555 2.478170 5.168257 1.061343 3.031345 6.351276 6.261720 0.000000 3.548709 3.850566 3.287839 4.907932 2.951473 4.770139 1.652553 3.493390 6.377686 5.780311 0.970500 0.000000 3.445026 3.522612 2.736305 3.505827 4.810337 0.982110 5.415677 8.599791 2.824225 3.043788 6.073867 5.670170 0.000000 3.451318 3.688620 3.004902 3.088263 4.835959 1.594363 5.675068 8.914082 1.941999 3.695247 6.458060 6.190286 1.034265 0.000000 4.074281 4.722712 4.019321 5.215955 2.979946 5.732069 1.712318 2.072138 6.835515 7.168295 1.029306 1.623689 6.681697 7.022083 0.000000 3.433087 3.084832 3.011352 3.620179 4.834015 1.599463 5.411725 8.792807 3.169551 2.057097 6.055110 5.648274 1.039444 1.666003 6.789435 0.000000 3.764874 4.182155 3.733707 2.820931 5.032920 2.885978 6.143399 9.376941 0.973263 4.831091 7.062038 6.985174 2.542142 1.515987 7.558785 2.980789 0.000000 4.321193 4.950866 4.138883 3.332862 5.469391 3.333397 6.567966 9.564158 1.545818 5.667066 7.474191 7.408202 3.066219 2.081237 7.860905 3.713377 0.966734 0.000000 5.245607 6.091844 5.083842 6.204264 4.091496 6.772000 3.073084 0.967371 7.745017 8.560608 2.547684 3.006831 7.747622 8.027439 1.518432 7.996467 8.468459 8.626338 0.000000 5.252298 6.220955 5.235356 6.029530 4.008968 6.969191 3.269699 1.537480 7.585484 8.920209 3.020749 3.640952 7.931050 8.088856 2.065408 8.219996 8.357994 8.464904 0.967356 0.000000 3.724853 2.796310 3.732108 4.060141 5.028394 2.870785 5.544406 9.089013 3.986171 0.966933 6.146692 5.778331 2.526378 2.971804 7.024955 1.494303 3.957424 4.835464 8.386113 8.646691 0.000000 2.960270 1.866752 3.209290 3.452580 4.176826 2.851243 4.700742 8.311735 3.812751 1.548760 5.336114 5.057821 2.810747 3.182004 6.239737 1.923233 4.022669 4.911439 7.632300 7.868301 0.974350 0.000000 2.026448 2.625591 3.180700 2.617056 0.965816 4.770759 1.972164 5.146250 4.516229 5.917278 2.948673 3.579684 5.469803 5.404757 3.447908 5.390439 5.424023 5.906472 4.514710 4.324863 5.396233 4.487828 0.000000 BF3H13O6(1+) 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 0 163.80260959999998 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;6;7;8;9;10;12;14;15;16;18;20;22;23/rA:23nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:.0391,-.2143,-.6033;-.4847,1,-1.1331;-.009,-.1515,.8181;-.7834,-1.2802,-1.0547;1.4214,-.4201,-.9853;-1.6494,.0834,1.5636;2.4231,.3969,-.4044;5.929,-.1184,.7201;-2.4581,-1.8732,-.3831;-2.7408,2.9577,.2912;3.1972,.9899,.0145;2.8333,1.5,.7557;-2.6259,.1856,1.5429;-2.9632,-.6537,1.0414;3.9493,.3848,.3718;-2.7903,.9986,.9164;-3.2706,-1.8422,.1519;-3.2878,-2.6716,.6484;5.0615,-.5152,.8805;5.0695,-1.3503,.3924;-2.85,2.0842,-.1087;-2.0238,1.9088,-.5945;1.5389,-.4638,-1.9429; 1.3776945 0.3846451 0.3604983 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= 507 RedAO= T EigKep= 7.01D-05 NBF= 507 NBsUse= 507 1.00D-06 EigRej= -1.00D+00 NBFU= 507 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= 552 552 552 552 552 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -784.020872125002 -784.054313184368 -0.033441059366 -784.054461807375 -0.000148623007 -784.054611091842 -0.000149284467 -784.054618764908 -0.000007673066 -784.054619559460 -0.000000794552 -784.054619581808 -0.000000022348 -784.054619589711 -0.000000007903 -784.054619589729 -0.000000000018 -784.054619590 9 7.812945115003e+02 -3.171759721549e+03 9.436522806296e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323967814 LenY= 11323645758 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. PT910S Sun Jul 16 20:59:32 2023 -24.65586 -24.65056 -24.65014 -19.19424 -19.19409 -19.15701 -19.15220 -19.15146 -19.13796 -6.85778 -1.20504 -1.16434 -1.15984 -1.09778 -1.09451 -1.04226 -1.03995 -1.03489 -1.02308 -0.59584 -0.58964 -0.58909 -0.58260 -0.57665 -0.55605 -0.55501 -0.55423 -0.53598 -0.50699 -0.50402 -0.45499 -0.45019 -0.43546 -0.43312 -0.42354 -0.41375 -0.41157 -0.40459 -0.40051 -0.39693 -0.38014 -0.37336 -0.35625 -0.35406 -0.34690 -0.33935 -0.01029 0.00913 0.02178 0.02645 0.04820 0.06323 0.08281 0.09176 0.09884 0.11060 0.11928 0.12657 0.12980 0.13324 0.14658 0.14883 0.15254 0.15745 0.15990 0.16394 0.16842 0.17625 0.18129 0.18550 0.19176 0.19911 0.20756 0.21105 0.21590 0.22153 0.22757 0.24048 0.24757 0.25436 0.26220 0.26855 0.27408 0.27684 0.28165 0.28484 0.28852 0.30084 0.30643 0.31496 0.32336 0.33376 0.34164 0.34681 0.36183 0.37136 0.39138 0.40299 0.41261 0.42300 0.44736 0.45549 0.46783 0.47485 0.47763 0.48395 0.48795 0.49077 0.50051 0.51145 0.51203 0.51782 0.52274 0.53864 0.54507 0.55439 0.57550 0.57929 0.59027 0.60622 0.61088 0.62840 0.63786 0.64520 0.65865 0.66814 0.67299 0.67528 0.69478 0.69935 0.72183 0.73676 0.74513 0.77460 0.77823 0.79212 0.80364 0.81354 0.81586 0.82186 0.84006 0.84076 0.85623 0.86231 0.88941 0.89346 0.91117 0.91297 0.92175 0.93496 0.94009 0.96780 0.97604 0.98570 0.98977 1.00396 1.00789 1.01707 1.02019 1.02262 1.03011 1.04444 1.06385 1.08091 1.08363 1.09683 1.10123 1.10920 1.11720 1.12821 1.15197 1.16434 1.17344 1.18008 1.19171 1.19475 1.21042 1.21755 1.22237 1.23154 1.23988 1.24440 1.24806 1.25573 1.27684 1.28831 1.29503 1.30234 1.31396 1.31932 1.32586 1.33101 1.34038 1.35661 1.36097 1.36941 1.40457 1.41118 1.41955 1.42576 1.43583 1.44573 1.46035 1.49629 1.50298 1.50620 1.52708 1.53145 1.53598 1.55345 1.55355 1.56363 1.56534 1.57684 1.60658 1.61080 1.61920 1.64008 1.64482 1.65926 1.66200 1.68599 1.69757 1.72489 1.74192 1.75060 1.77089 1.77923 1.80713 1.82136 1.83876 1.86338 1.90357 1.93420 1.93748 1.95181 1.97535 2.02584 2.04604 2.07523 2.15576 2.20857 2.22899 2.25961 2.26910 2.27173 2.27987 2.31662 2.32685 2.33148 2.48340 2.55988 2.58965 2.64335 2.66065 2.69076 2.70711 2.72138 2.73042 2.75107 2.75838 2.77326 2.78767 2.81732 2.86075 2.89099 2.91250 2.94639 2.97154 3.03095 3.04755 3.11461 3.12487 3.13713 3.14603 3.15481 3.17194 3.19105 3.22362 3.26707 3.28147 3.29891 3.31151 3.32615 3.33607 3.35420 3.35659 3.36433 3.37687 3.40498 3.41304 3.42052 3.44659 3.45019 3.45857 3.48791 3.49641 3.52104 3.54833 3.55922 3.62083 3.65172 3.69504 3.71377 3.73974 3.81334 3.82207 3.85945 3.95708 3.98406 3.99800 4.00357 4.00950 4.04020 4.06081 4.07972 4.09630 4.12278 4.13710 4.14240 4.15092 4.21307 4.22564 4.26881 4.29240 4.31815 4.33961 4.34182 4.38754 4.53030 4.55098 4.57783 4.59597 4.61952 4.63756 4.65563 4.66982 4.69535 4.72169 4.72582 4.74042 4.74258 4.76293 4.77901 4.78542 4.82353 4.82540 4.84630 4.87862 4.89688 4.90215 4.92509 4.95791 4.96163 4.97078 5.00707 5.03827 5.04842 5.06699 5.06918 5.07794 5.09525 5.10697 5.11675 5.13637 5.14598 5.15456 5.17076 5.18994 5.19383 5.20553 5.23370 5.24439 5.26678 5.26955 5.27887 5.28781 5.29406 5.34010 5.36008 5.39010 5.40332 5.40604 5.42111 5.43325 5.45086 5.47858 5.49835 5.52199 5.55561 5.57322 5.59343 5.60048 5.61077 5.61724 5.62472 5.64181 5.67436 5.69840 5.71639 5.73528 5.73585 5.78157 5.81678 5.83885 5.90474 5.92753 5.94494 6.16321 6.39126 6.40013 6.45573 6.52690 6.54156 6.57856 6.64360 6.64699 6.64891 6.66101 6.67372 6.68304 6.68744 6.70179 6.73104 6.73947 6.78330 6.79858 6.80266 6.85601 6.87569 6.92683 6.93932 6.95739 6.96823 6.98015 6.98902 7.02456 7.03182 7.04764 7.08142 7.10495 7.13575 7.15665 7.20576 7.32131 7.34698 7.36359 7.43925 7.44853 7.67617 8.03589 8.05090 14.35786 14.37007 14.37714 14.37802 14.38584 14.38937 14.39041 14.39483 14.39608 14.40243 14.40936 14.42712 14.44324 14.44700 14.44900 14.45418 14.47225 14.54265 14.63970 14.66132 14.66255 14.66656 14.78810 14.82457 14.91962 14.94096 14.97384 15.04175 15.04216 15.05344 16.00459 19.33439 19.33958 19.34457 19.36534 19.38540 19.39344 19.40601 19.41118 19.47744 19.51768 19.54380 19.57623 19.59427 19.61816 19.62928 49.93768 49.95345 50.00411 50.00911 50.04424 50.16067 66.98049 67.05248 67.06620 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 B F F F O H H H H H O H O H H H O H O H O H H 1.431874 -0.545318 -0.510982 -0.513508 -1.086928 0.377327 0.744019 0.314008 0.425520 0.306868 -0.711422 0.317106 -0.672632 0.617174 0.651506 0.628675 -0.744250 0.305876 -0.628086 0.309691 -0.749633 0.428250 0.304865 1.00000 8.9761 1.4988 3.2024 9.6474 13.3010 -38.0589 -56.9843 0.2849 -9.3243 3.4582 40.5484 -10.8115 -29.7369 0.2849 -9.3243 3.4582 349.0426 10.5491 -11.7187 -30.6584 -25.0004 33.8877 3.9723 -0.4509 24.4827 17.4290 -668.3583 -307.5027 -310.8593 -80.6346 -13.8876 -11.6640 0.9418 -31.5655 9.4017 -308.8321 -505.0405 -134.1209 32.5138 -39.0368 20.1073 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTA LAMSABHI 16-Jul-2023 0 Single Point basicity/ CONF45water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-784.0546196 RMSD=6.782e-09 Dipole=3.1806793,0.3596409,-2.0396675 Quadrupole=23.0539883,-17.8595473,-5.194441,-15.1678564,-8.901901,6.1485477 PG=C01 [X(B1F3H13O6)] 0 0.0576942717 -0.4802700868 0.4406763859 0 -0.9199429448 -1.1796183812 -0.3240332015 0 0.1280952886 0.8629072264 -0.025657641 0 -0.3612949906 -0.4853819625 1.7974644339 0 1.3763873442 -1.0627878587 0.2964968011 0 -1.4050819005 1.8337961712 0.0664944576 0 2.0643772041 -0.9086000782 -0.9328112998 0 5.6094194462 -0.4004098222 -1.9307952485 0 -1.6329046464 0.625886089 2.666623672 0 -3.5834259302 0.1319698581 -1.7857783847 0 2.6070470832 -0.8084054565 -1.8394089757 0 2.1564769647 -0.1592171634 -2.4028023521 0 -2.3491956656 1.9801331093 0.2940330568 0 -2.4056073004 1.7767276278 1.3065294066 0 3.5583492128 -0.4674809777 -1.6437937458 0 -2.8574350256 1.2174648941 -0.1963489597 0 -2.345205233 1.2851165623 2.7393187781 0 -2.0119284707 1.9639052753 3.3416040776 0 4.9650297677 0.0193173405 -1.343941176 0 5.2283486368 -0.2399696839 -0.4499546625 0 -3.4062350657 -0.0112058283 -0.846063721 0 -2.6239569405 -0.5908318158 -0.8082124317 0 1.4083656385 -1.9840916718 0.5845542354