Gaussian 16 GINC-CIBELES23 LAMSABHI Optimization 9-agua-BF3/ CONF26 gas EM64L-G16RevC.01 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9072,-1.2211,.378;2.2362,-1.12,-.1379;.2129,-.0534,.0323;.2833,-2.3425,-.2384;1.4026,-2.0788,2.1411;.6792,1.8273,-1.8876;2.06,-.1529,-1.6423;-1.3284,1.5001,-1.8253;-1.8903,1.5171,.9493;-.0329,2.5615,-.7056;-2.3942,.0551,1.1628;2.4705,.3257,-3.0636;-.4841,-1.8193,-1.8836;.1569,-.7753,-2.7974;-.9473,-1.4327,2.1037;-2.2121,-2.218,1.7066;-.5477,3.4781,1.5635;.2628,2.1453,1.6552;-1.6319,-.0593,-2.0972;-2.3339,.7434,-.7696;1.2477,.3212,2.439;2.3098,1.4436,2.4111;.8859,-1.3302,1.8274;-.075,2.404,-1.6699;-2.5701,.8794,.6529;1.7352,.3037,-2.4432;-.6902,-1.226,-2.625;-1.9235,-1.3818,2.085;-.4096,2.6362,1.1181;-2.0777,.8016,-1.7933;1.3855,1.2759,2.6187; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6124582/Gau-24417.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6124582/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF26 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9-agua-BF3/ CONF26 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 9 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 2 3 4 23 7 13 23 24 26 26 24 30 25 29 24 25 28 26 27 26 27 23 28 28 29 29 31 27 30 25 30 23 31 31 1.4293 1.4019 1.4236 1.4536 1.7971 1.8892 0.9622 0.9741 1.9352 0.9774 1.5531 1.0249 0.9781 1.8636 0.978 0.9851 1.7711 0.9623 0.9718 1.9444 0.9748 1.8567 0.9777 0.9622 0.9624 0.9908 1.716 1.5895 1.016 1.4483 1.0569 1.7978 0.9812 0.962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 24 4 26 1 1 1 5 5 15 6 6 8 9 9 11 6 6 6 7 7 12 13 13 14 11 11 15 9 9 17 8 8 19 18 18 21 1 1 1 1 1 1 2 4 6 13 14 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 13 26 27 27 5 15 21 15 21 21 8 10 10 11 20 20 7 12 14 12 14 14 14 19 19 15 16 16 17 18 18 19 20 20 21 22 22 108.2109 107.8712 112.2655 109.4082 107.5298 111.4844 104.4233 109.6931 162.3305 156.8791 158.3773 112.0623 99.6113 105.5051 116.026 119.7121 101.4652 104.9406 106.4063 103.1289 105.3392 104.2163 113.616 108.2924 125.735 92.6506 106.5627 99.194 121.0253 103.4664 108.69 103.5474 108.5113 114.8748 105.1764 116.952 106.9028 106.2596 104.3227 104.1882 110.4554 107.3533 114.781 105.3688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 24 25 25 23 29 27 25 23 2 24 25 25 23 29 27 25 23 7 8 9 11 15 18 19 20 21 7 8 9 11 15 18 19 20 21 26 30 29 28 28 31 30 30 31 26 30 29 28 28 31 30 30 31 9 1 1 2 8 3 3 1 6 9 1 1 2 8 3 3 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 170.2005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.9167 172.1483 175.5617 168.5792 180.125 175.622 180.2896 170.0944 190.1868 177.4032 168.6226 177.1756 179.1773 181.8974 169.7233 189.7695 177.7455 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 26 26 24 24 24 1 1 5 5 21 21 1 1 5 5 15 15 6 6 10 10 9 9 20 20 11 11 20 20 4 4 27 27 27 26 26 9 9 11 11 13 13 14 14 9 9 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 13 13 14 14 14 14 14 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 26 26 26 13 24 24 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 30 30 30 30 28 28 28 28 29 29 29 29 27 27 26 26 26 27 27 30 30 30 30 30 30 30 30 31 31 31 31 7 7 7 13 13 13 5 15 21 5 15 21 5 15 21 6 12 14 27 8 10 7 12 14 11 16 11 16 11 16 18 22 18 22 18 22 19 20 19 20 15 16 15 16 17 18 17 18 14 19 6 7 12 13 19 8 19 8 19 8 20 8 20 21 22 21 22 -31.8793 86.391 -150.3905 -86.1838 31.3158 150.123 -56.8548 179.8592 75.0148 -175.7668 60.9471 -43.8973 64.3108 -58.9752 -163.8196 50.804 -167.0313 -42.156 6.2503 4.8523 113.7352 -100.3155 132.2597 0.2736 -52.1243 68.3493 -171.7401 -51.2666 54.975 175.4486 48.8581 -71.3363 175.5199 55.3255 -53.5733 -173.7677 -3.2839 110.2541 -112.978 0.56 -38.9679 -155.7425 72.6421 -44.1324 -116.4545 5.4547 126.6902 -111.4006 41.688 -67.9021 -56.3462 52.6669 168.4098 -58.2073 55.1608 -2.9175 107.1452 -115.9781 -5.9153 104.9168 -4.1648 -3.2217 -112.3032 30.2644 147.2592 155.2829 -87.7223 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1134.3926502006 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.13D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 25 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00075 0.00326 0.00456 0.00578 0.00608 0.00720 0.00780 0.00856 0.01061 0.01306 0.01648 0.01805 0.01956 0.01981 0.02231 0.02405 0.02516 0.02872 0.03088 0.03317 0.03494 0.03677 0.03952 0.04187 0.04439 0.04518 0.04970 0.05046 0.05301 0.05422 0.05504 0.05725 0.05827 0.06006 0.06149 0.06285 0.06615 0.06694 0.06914 0.07011 0.07126 0.07360 0.07524 0.07933 0.08013 0.08615 0.08728 0.08888 0.09243 0.09652 0.10248 0.10722 0.11101 0.11727 0.12194 0.12657 0.13507 0.13790 0.14629 0.16379 0.17141 0.18190 0.19812 0.29948 0.35114 0.37940 0.39765 0.40757 0.42075 0.42970 0.45648 0.47278 0.49133 0.49202 0.50112 0.50163 0.50609 0.51549 0.51946 0.53413 0.54158 0.54992 0.55007 0.55048 0.55359 0.55665 -2.79373600e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.70287 2.65024 2.68732 2.74868 3.40349 3.55272 1.81797 1.84181 3.63666 1.84686 2.91514 1.94170 1.84749 3.53815 1.84791 1.86074 3.34268 1.81866 1.83803 3.71967 1.84067 3.52347 1.84661 1.81796 1.81902 1.87246 3.24047 2.99657 1.92163 2.75223 1.99107 3.40167 1.85424 1.81790 1.88886 1.88390 1.95679 1.91007 1.87553 1.94765 1.83512 1.91690 2.85332 2.74571 2.74140 1.95719 1.75508 1.84717 2.03629 2.10429 1.71822 1.82161 1.85699 1.79811 1.83514 1.81325 1.99024 1.88640 2.16718 1.61213 1.86089 1.73572 2.14734 1.80552 1.89724 1.81184 1.90581 2.04945 1.83992 2.03877 1.85066 1.85272 1.82222 1.82196 1.92817 1.88585 2.04782 1.83891 2.94857 2.97285 3.00026 3.05877 2.94945 3.14365 3.07120 3.14987 2.97145 3.31465 3.10407 2.93853 3.06908 3.13406 3.18506 2.96466 3.31374 3.10975 -0.57706 1.48856 -2.64256 -1.51665 0.53534 2.60891 -1.00497 3.10240 1.32189 -3.07834 1.02903 -0.75148 1.11081 -1.06500 -2.84551 0.89551 -2.94949 -0.72188 0.14538 0.16656 2.06086 -1.82820 2.25890 -0.06995 -0.86205 1.30631 -2.97034 -0.80199 1.00791 -3.10693 0.81645 -1.34054 3.04445 0.88746 -0.97712 -3.13411 -0.06497 1.92036 -1.97700 0.00834 -0.72831 -2.81199 1.20961 -0.87408 -2.01771 0.09447 2.22234 -1.94867 0.72514 -1.19267 -0.96230 0.93614 2.97830 -1.02695 0.95353 -0.04504 1.88019 -2.01413 -0.08890 1.81126 -0.09962 -0.07853 -1.98940 0.56333 2.64345 2.73025 -1.47281 0.00001 -0.00001 -0.00002 -0.00001 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1.83520 1.81326 1.99013 1.88630 2.16730 1.61203 1.86086 1.73575 2.14739 1.80551 1.89727 1.81188 1.90569 2.04977 1.83987 2.03872 1.85078 1.85275 1.82220 1.82189 1.92818 1.88577 2.04772 1.83886 2.94856 2.97282 3.00047 3.05864 2.94961 3.14375 3.07118 3.14988 2.97126 3.31447 3.10405 2.93858 3.06899 3.13400 3.18508 2.96466 3.31373 3.10978 -0.57735 1.48829 -2.64282 -1.51691 0.53509 2.60870 -1.00506 3.10232 1.32154 -3.07840 1.02897 -0.75180 1.11071 -1.06511 -2.84588 0.89568 -2.94937 -0.72165 0.14577 0.16672 2.06114 -1.82836 2.25878 -0.07012 -0.86212 1.30655 -2.97038 -0.80172 1.00780 -3.10672 0.81676 -1.33997 3.04451 0.88778 -0.97683 -3.13356 -0.06497 1.92033 -1.97707 0.00824 -0.72801 -2.81172 1.20986 -0.87385 -2.01766 0.09459 2.22244 -1.94849 0.72502 -1.19284 -0.96253 0.93579 2.97797 -1.02666 0.95386 -0.04522 1.87995 -2.01436 -0.08919 1.81113 -0.09965 -0.07867 -1.98944 0.56291 2.64284 2.72984 -1.47341 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001108 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.396788e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 9 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 2 3 4 23 7 13 23 24 26 26 24 30 25 29 24 25 28 26 27 26 27 23 28 28 29 29 31 27 30 25 30 23 31 31 1.4303 1.4024 1.4221 1.4545 1.801 1.88 0.962 0.9746 1.9244 0.9773 1.5426 1.0275 0.9776 1.8723 0.9779 0.9847 1.7689 0.9624 0.9726 1.9684 0.974 1.8645 0.9772 0.962 0.9626 0.9909 1.7148 1.5857 1.0169 1.4564 1.0536 1.8001 0.9812 0.962 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 24 4 26 1 1 1 5 5 15 6 6 8 9 9 11 6 6 6 7 7 12 13 13 14 11 11 15 9 9 17 8 8 19 18 18 21 1 1 1 1 1 1 2 4 6 13 14 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 13 26 27 27 5 15 21 15 21 21 8 10 10 11 20 20 7 12 14 12 14 14 14 19 19 15 16 16 17 18 18 19 20 20 21 22 22 108.2236 107.9398 112.1157 109.439 107.4599 111.5922 105.1447 109.8303 163.4831 157.3178 157.0709 112.1387 100.5589 105.8348 116.6707 120.5668 98.4466 104.3706 106.3977 103.0241 105.1456 103.8917 114.0324 108.0826 124.1705 92.3681 106.621 99.4493 123.0335 103.4486 108.7039 103.811 109.195 117.4251 105.4197 116.8127 106.0348 106.1531 104.4054 104.3905 110.4761 108.0514 117.3316 105.3618 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 2 24 25 25 23 29 27 25 23 2 24 25 25 23 29 27 25 7 8 9 11 15 18 19 20 21 7 8 9 11 15 18 19 20 26 30 29 28 28 31 30 30 31 26 30 29 28 28 31 30 30 9 1 1 2 8 3 3 1 6 9 1 1 2 8 3 3 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 168.9408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.3318 171.902 175.2547 168.9912 180.118 175.967 180.4742 170.2515 189.9153 177.8499 168.3656 175.8453 179.5684 182.4905 169.8627 189.8636 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 26 26 24 24 24 1 1 5 5 21 21 1 1 5 5 15 15 6 6 10 10 9 9 20 20 11 11 20 20 4 4 27 27 27 26 26 9 9 11 11 13 13 14 14 9 9 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 13 13 14 14 14 14 14 25 25 25 25 27 27 27 27 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 26 26 26 13 24 24 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 30 30 30 30 28 28 28 28 29 29 29 29 27 27 26 26 26 27 27 30 30 30 30 30 30 30 30 31 31 31 7 7 7 13 13 13 5 15 21 5 15 21 5 15 21 6 12 14 27 8 10 7 12 14 11 16 11 16 11 16 18 22 18 22 18 22 19 20 19 20 15 16 15 16 17 18 17 18 14 19 6 7 12 13 19 8 19 8 19 8 20 8 20 21 22 21 -33.0633 85.2881 -151.4073 -86.8979 30.6726 149.4798 -57.5807 177.7546 75.7389 -176.3762 58.9591 -43.0565 63.6445 -61.0202 -163.0359 51.309 -168.9932 -41.3609 8.3294 9.5429 118.0789 -104.748 129.4252 -4.0078 -49.3916 74.8459 -170.1882 -45.9507 57.7488 -178.0138 46.7791 -76.8072 174.4342 50.848 -55.9848 -179.571 -3.7227 110.0287 -113.2736 0.4778 -41.7289 -161.1152 69.3053 -50.081 -115.6062 5.4125 127.3309 -111.6504 41.5477 -68.335 -55.1357 53.6367 170.6442 -58.84 54.6332 -2.5806 107.7267 -115.401 -5.0938 103.7773 -5.7078 -4.4994 -113.9845 32.2764 151.4584 156.4319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0360782942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9072,-1.2211,.378;2.2362,-1.12,-.1379;.2129,-.0534,.0323;.2833,-2.3425,-.2385;1.4026,-2.0788,2.1411;.6792,1.8272,-1.8876;2.06,-.1529,-1.6423;-1.3284,1.5001,-1.8253;-1.8903,1.5171,.9493;-.0329,2.5615,-.7056;-2.3942,.0551,1.1628;2.4705,.3257,-3.0636;-.4841,-1.8193,-1.8835;.1569,-.7753,-2.7974;-.9473,-1.4327,2.1037;-2.2122,-2.218,1.7066;-.5477,3.4781,1.5635;.2628,2.1453,1.6552;-1.6319,-.0593,-2.0972;-2.3339,.7434,-.7696;1.2477,.3212,2.439;2.3098,1.4436,2.4111;.8859,-1.3302,1.8274;-.075,2.404,-1.6699;-2.5701,.8795,.6529;1.7352,.3037,-2.4431;-.6902,-1.2259,-2.625;-1.9235,-1.3818,2.085;-.4096,2.6362,1.1181;-2.0777,.8016,-1.7933;1.3855,1.2759,2.6187; 0.000000 1.429262 0.000000 1.401871 2.293549 0.000000 1.423620 2.306146 2.306141 0.000000 2.022238 2.609270 3.156737 2.642860 0.000000 3.804988 3.764593 2.727646 4.501458 5.657859 0.000000 2.559635 1.797058 2.495079 3.149838 4.295963 2.426453 0.000000 4.154234 4.734821 2.870446 4.458824 5.999946 2.034983 3.774471 0.000000 3.956051 5.016440 2.780471 4.586081 5.019385 3.840117 5.010952 2.831021 0.000000 4.045511 4.361700 2.728050 4.936301 5.629959 1.563135 3.553187 2.014621 2.697996 0.000000 3.625405 4.951083 2.843728 3.857581 4.463888 4.678749 5.267891 3.486038 1.561082 3.917667 0.000000 4.084292 3.271755 3.850258 4.459160 5.831891 2.616566 1.554904 4.164598 6.044775 4.101948 6.449812 0.000000 2.721823 3.307011 2.697162 1.889183 4.452529 3.827603 3.050814 3.425571 4.597214 4.558782 4.054851 3.837055 0.000000 3.293184 3.393388 2.920818 3.003348 5.257347 2.806023 2.311586 2.885889 4.846032 3.942829 4.783324 2.575999 1.528351 0.000000 2.541966 3.906057 2.745804 2.797781 2.437388 5.403992 4.971267 4.917666 3.305058 4.968051 2.278684 6.440002 4.032588 5.066706 0.000000 3.534023 4.939254 3.656561 3.166443 3.643455 6.135379 5.807846 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2.872261 5.362123 0.000000 3.400581 3.851532 3.042199 2.802644 5.270559 3.417561 3.129797 2.914936 4.674319 4.301237 4.365572 3.590507 0.972643 0.974038 4.765362 4.841108 6.310627 5.539480 1.585717 3.163413 5.640068 6.514368 4.721550 3.803516 4.335309 2.890462 0.000000 3.341343 4.752068 3.251841 3.420792 3.413704 5.731015 5.641504 4.905876 3.095108 5.186698 1.768873 7.031275 4.296939 5.397943 0.977184 0.962021 5.048099 4.132119 4.430204 3.600355 3.550792 5.038203 2.829882 5.648216 2.749819 6.103802 4.919067 0.000000 4.160139 4.764815 2.981105 5.227925 5.180688 3.303540 4.664270 3.272158 1.872310 1.868282 3.262096 5.576910 5.379512 5.252301 4.214079 5.232496 0.962585 0.990862 4.367454 3.291999 3.146229 3.271765 4.258818 2.820195 2.830413 4.786353 5.395009 4.379787 0.000000 4.201098 4.991828 3.038094 4.229609 5.985227 2.927569 4.254237 1.027503 2.839922 2.904294 3.075214 4.747604 3.067004 2.916141 4.638212 4.729293 4.551606 4.364498 1.016880 1.053626 5.383070 6.151066 5.136679 2.560924 2.501057 3.900501 2.591461 4.475515 3.814293 0.000000 3.398768 3.768137 3.139041 4.745868 3.399319 4.609995 4.595470 5.193113 3.662076 3.842701 4.194828 5.898720 5.771718 5.955659 3.549631 5.039509 3.111737 1.714784 5.741145 5.036173 0.981223 0.961989 2.771802 4.677646 4.407692 5.210032 6.175798 4.195906 2.705055 5.606895 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5112,-1.5454,-.0114;-.0125,-2.2951,-1.1112;.0674,-.2206,-.1329;-.0043,-2.1092,1.188;2.3435,-2.4043,.0157;-2.0221,.8231,-1.5264;-1.6164,-1.5555,-1.4636;-1.9199,1.7989,.2381;.8375,2.3816,.53;-.9214,1.9329,-1.4943;1.1992,1.5518,1.7985;-3.0682,-1.495,-2.0185;-1.67,-1.3364,1.5914;-2.7009,-.9741,.5231;2.2858,-.4312,1.4703;2.0948,-.2891,2.9946;1.2516,3.1606,-1.7677;1.4755,1.6242,-1.5987;-2.0456,.7342,1.4465;-.804,1.897,1.4419;2.4386,-.358,-1.2999;2.401,-.1134,-2.8254;1.9655,-1.52,-.0091;-1.8644,1.7586,-1.3031;.6047,2.2658,1.4725;-2.4521,-1.0501,-1.428;-2.4657,-.7948,1.4511;2.2893,.218,2.2006;.8865,2.3784,-1.3416;-1.824,1.7084,1.2571;2.539,.3361,-1.9862; 0.4981087 0.4753882 0.4093132 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 2.72839779e-01 -6.38671341e-01 -1.35490869e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.000600758 -0.000923652 -0.000498447 0.000455263 0.000225173 0.000171375 -0.000104880 0.000218405 -0.000032314 0.000035172 0.000372661 0.000093993 -0.000050619 -0.000024209 0.000062590 -0.000208962 -0.000288855 0.000105974 0.000160838 0.000087590 -0.000269885 0.000521272 0.000346268 0.000054065 0.000016337 -0.000338872 0.000068866 0.000142816 -0.000127699 -0.000110414 -0.000000716 0.000030530 0.000247889 0.000172455 0.000225299 0.000014339 0.000165513 -0.000328025 0.000411606 -0.000254535 -0.000144570 0.000045051 -0.000527216 0.000165374 0.000290021 0.000071343 -0.000260649 0.000163478 0.000033082 0.000098125 0.000218370 0.000079320 -0.000237134 0.000397335 0.000300646 -0.000370136 -0.000164941 0.000075443 0.000091726 -0.000081842 -0.000112435 -0.000076097 0.000205669 0.000254261 -0.000317826 0.000263179 0.000631551 -0.000159121 0.000104424 -0.000189012 0.000225693 -0.000205231 -0.000151120 -0.000038341 -0.000056531 0.000127657 -0.000075243 -0.000148535 -0.000307451 0.000438847 -0.000343820 0.000074641 0.000283156 -0.000373950 -0.000261577 0.000291749 -0.000370684 -0.000343579 0.000058521 0.000224104 -0.000204749 0.000551311 -0.000485734 0.000923652 0.000273539 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99443223647 -1012.99443268650 -0.000000450028 -1012.99443268752 -0.000000001025 -1012.99443269127 -0.000000003745 -1012.99443269140 -0.000000000135 -1012.99443269142 -0.000000000021 -1012.99443269 6 1.009879301965e+03 -4.667824248327e+03 1.512265795486e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22832.500S Wed Mar 13 17:43:41 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.786889 -0.350455 -0.336740 -0.393188 0.300220 0.352364 0.294062 0.486397 0.363538 0.369171 0.452378 0.307348 0.293144 0.338372 0.350182 0.260245 0.302180 0.455155 0.510734 0.556781 0.368368 0.261376 -0.761503 -0.657882 -0.755825 -0.675246 -0.615123 -0.632242 -0.791252 -0.798273 -0.641175 -0.00000 -24.64862 -24.64480 -24.64113 -19.17531 -19.16243 -19.14953 -19.14130 -19.13914 -19.13859 -19.13556 -19.13423 -19.12933 -6.85877 -1.20243 -1.15759 -1.15663 -1.08298 -1.05091 -1.04310 -1.03190 -1.02987 -1.02742 -1.02303 -1.01683 -1.01148 -0.58653 -0.58330 -0.57410 -0.56820 -0.56354 -0.55568 -0.55106 -0.54701 -0.54571 -0.54041 -0.53055 -0.50537 -0.50017 -0.45551 -0.44462 -0.44282 -0.43726 -0.42689 -0.41805 -0.41496 -0.40777 -0.40440 -0.40224 -0.39020 -0.38951 -0.38450 -0.37171 -0.36778 -0.35633 -0.34729 -0.33761 -0.33583 -0.33442 -0.33301 -0.33283 -0.32453 -0.02344 -0.00388 0.00759 0.01210 0.04028 0.05353 0.06434 0.07700 0.08250 0.09930 0.10427 0.10840 0.11334 0.12713 0.12914 0.13457 0.13828 0.14981 0.15307 0.15404 0.16056 0.16350 0.16573 0.17502 0.17853 0.18294 0.19024 0.19543 0.20398 0.21037 0.21347 0.21782 0.22076 0.22639 0.23000 0.23271 0.23773 0.24036 0.24394 0.25277 0.25550 0.26086 0.27004 0.27443 0.27723 0.28260 0.28553 0.28764 0.29285 0.30003 0.30406 0.31131 0.32324 0.32868 0.32950 0.34132 0.34936 0.35743 0.37609 0.37927 0.39578 0.40787 0.41691 0.42499 0.43928 0.44403 0.46257 0.46892 0.47578 0.48319 0.49284 0.49806 0.51216 0.51735 0.51970 0.52839 0.53871 0.54432 0.55541 0.55965 0.56742 0.57516 0.58180 0.59018 0.59475 0.60801 0.61593 0.62802 0.63921 0.64677 0.64978 0.65650 0.66420 0.68708 0.69593 0.72652 0.93284 0.94330 0.95107 0.96373 0.97365 0.98142 0.98565 0.99761 1.00650 1.01341 1.01559 1.02247 1.03062 1.03317 1.04142 1.04715 1.05110 1.06260 1.07464 1.07971 1.08729 1.08891 1.10177 1.11340 1.12360 1.13383 1.14449 1.14759 1.17292 1.21167 1.21652 1.24818 1.25801 1.26454 1.27323 1.27737 1.30384 1.31188 1.32012 1.32361 1.33417 1.34974 1.35606 1.36812 1.37297 1.38049 1.39022 1.40227 1.40480 1.41899 1.42733 1.44423 1.45942 1.46776 1.48002 1.49114 1.49669 1.51658 1.52184 1.53980 1.54462 1.55966 1.57262 1.57940 1.59220 1.59608 1.60812 1.62414 1.64373 1.65580 1.65962 1.68084 1.69114 1.70375 1.70926 1.73048 1.75692 1.76016 1.77782 1.78242 1.81500 1.82593 1.85392 1.88731 1.92700 1.96757 2.01612 2.02255 2.03622 2.04103 2.05831 2.06353 2.14218 2.16292 2.18771 2.20063 2.21674 2.22897 2.26227 2.27799 2.29126 2.31238 2.31556 2.32778 2.33429 2.37924 2.41184 2.43536 2.45134 2.46765 2.50077 2.53341 2.55378 2.55737 2.64651 2.65555 2.67258 2.68410 2.69964 2.71291 2.73053 2.74581 2.76923 2.77805 2.82069 2.83927 2.86271 2.94042 3.05176 3.06275 3.07487 3.09892 3.10512 3.10736 3.11136 3.11670 3.12877 3.13293 3.13904 3.14571 3.15626 3.16166 3.17569 3.21010 3.21364 3.28862 3.29543 3.30516 3.31179 3.31748 3.31918 3.33120 3.33716 3.35802 3.51386 3.51472 3.66309 3.67249 3.68578 3.70576 3.71739 3.72663 3.75641 3.78075 3.80271 3.80703 3.83988 3.85349 3.86004 3.86402 3.87867 3.88058 3.89048 3.89825 3.90523 3.90893 3.91459 3.91733 3.92557 3.95658 3.96384 3.97221 4.10135 4.22799 4.24371 4.36865 4.65236 4.72143 4.96673 4.98694 5.00007 5.01225 5.02653 5.03131 5.03715 5.12061 5.20076 5.30642 5.36864 5.38833 5.40079 5.40525 5.42770 5.44371 5.49873 5.56580 5.63223 5.63410 5.65140 5.66169 5.67988 5.69189 5.70493 5.74620 5.77161 6.33519 6.38872 6.42666 6.43925 6.52877 6.56805 6.60088 6.62644 6.72499 14.56730 49.87934 49.88240 49.89235 49.89681 49.91254 49.92439 49.93683 49.95659 49.97907 66.83912 66.85860 66.87209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.800001 -0.357372 -0.346894 -0.392415 0.305395 0.358177 0.295049 0.489937 0.359863 0.368921 0.445540 0.307763 0.292279 0.334717 0.346129 0.262331 0.301313 0.450613 0.514048 0.557355 0.366350 0.264183 -0.760109 -0.660750 -0.749331 -0.677501 -0.611244 -0.631306 -0.785362 -0.805143 -0.642535 -0.00000 3.05106793e-01 -6.76912606e-01 -1.33896888e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7755 -1.7205 -3.4033 3.8916 -82.1104 -81.2344 -71.9198 1.2364 3.5657 -2.9502 -3.6888 -2.8129 6.5017 1.2364 3.5657 -2.9502 -23.8136 1.9430 -17.7928 25.8359 -46.0639 -32.4969 15.5567 -16.2759 -29.5141 -27.7959 -1581.9615 -1265.2764 -819.8084 2.9060 86.8470 36.8480 -84.7582 21.4166 -13.9700 -422.1933 -400.9095 -391.9994 41.8189 -17.6743 18.7433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9944327 4.432E-9 8.105E-6 0.1632363,2.7024519,-2.8656882,4.1551133,-2.2708299,-0.3489895 C01 [X(B1F3H18O9)] 1.4744955 0.2452287 0.3314578 -0.000034564 -0.000013022 0.000006773 0.000013859 -0.000004247 -0.000001285 0.000004668 -0.000007350 0.000003640 0.000015803 0.000019589 0.000001285 -0.000003263 0.000002048 0.000006193 -0.000008355 -0.000001959 0.000001016 -0.000003180 0.000005461 0.000001946 0.000015945 0.000012040 0.000002941 0.000003820 0.000005898 -0.000010849 0.000000252 0.000003134 0.000013228 -0.000003123 0.000002568 -0.000014329 0.000001631 -0.000002044 0.000005873 -0.000003409 0.000007621 -0.000003780 -0.000003849 0.000004698 -0.000003392 0.000001652 -0.000006444 -0.000003890 0.000000647 -0.000000451 0.000004367 -0.000002643 -0.000004436 -0.000003908 -0.000002067 0.000000775 -0.000003637 0.000006459 -0.000004909 -0.000008573 0.000003912 0.000005211 0.000010521 0.000009956 0.000007361 0.000003570 -0.000003122 -0.000003033 0.000003903 -0.000010819 0.000004920 -0.000020720 0.000003685 -0.000007698 -0.000011155 -0.000003453 -0.000000087 0.000017550 0.000009821 -0.000003426 -0.000001782 0.000003149 -0.000003136 0.000009669 -0.000007282 -0.000004555 -0.000006596 0.000003409 -0.000000449 0.000010966 -0.000009160 -0.000008839 -0.000006779 -0.000000378 -0.000005241 -0.000002767 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9166,-1.2268,.3561;2.246,-1.1037,-.1571;.2082,-.0632,.0226;.307,-2.348,-.2712;1.4156,-2.0992,2.1127;.6823,1.8065,-1.8948;2.0776,-.1509,-1.6762;-1.3121,1.5009,-1.8232;-1.9002,1.5185,.9484;-.0185,2.5581,-.7165;-2.4035,.0604,1.1698;2.4826,.3729,-3.0837;-.4817,-1.8202,-1.8941;.1473,-.788,-2.8291;-.9386,-1.4136,2.1195;-2.2353,-2.2048,1.8498;-.549,3.4839,1.5562;.2502,2.1455,1.6519;-1.6247,-.0594,-2.1013;-2.3285,.7425,-.7765;1.2169,.3048,2.4415;2.2797,1.4245,2.5132;.8982,-1.3487,1.8054;-.0637,2.3957,-1.6797;-2.578,.8794,.6519;1.7428,.3079,-2.4715;-.6988,-1.2303,-2.6363;-1.9131,-1.3425,2.1292;-.4118,2.6432,1.108;-2.0664,.8038,-1.7951;1.34,1.2589,2.6351; Gaussian 16 GINC-CIBELES23 LAMSABHI Optimization 9-agua-BF3/ CONF26 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9166,-1.2268,.3561;2.246,-1.1037,-.1571;.2082,-.0632,.0226;.307,-2.348,-.2712;1.4156,-2.0992,2.1127;.6823,1.8065,-1.8948;2.0776,-.1509,-1.6762;-1.3121,1.5009,-1.8232;-1.9002,1.5185,.9484;-.0185,2.5581,-.7165;-2.4035,.0604,1.1698;2.4826,.3729,-3.0837;-.4817,-1.8202,-1.8941;.1473,-.788,-2.8291;-.9386,-1.4136,2.1195;-2.2353,-2.2048,1.8498;-.549,3.4839,1.5562;.2502,2.1455,1.6519;-1.6247,-.0594,-2.1013;-2.3285,.7425,-.7765;1.2169,.3048,2.4415;2.2797,1.4245,2.5132;.8982,-1.3487,1.8054;-.0637,2.3957,-1.6797;-2.578,.8794,.6519;1.7428,.3079,-2.4715;-.6988,-1.2303,-2.6363;-1.9131,-1.3425,2.1292;-.4118,2.6432,1.108;-2.0664,.8038,-1.7951;1.34,1.2589,2.6351; Optimization 9-agua-BF3/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF26/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 2 4 5 6 6 7 8 8 9 9 10 11 11 12 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 2 3 4 23 7 13 23 24 26 26 24 30 25 29 24 25 28 26 27 26 27 23 28 28 29 29 31 27 30 25 30 23 31 31 1.4303 1.4024 1.4221 1.4545 1.801 1.88 0.962 0.9746 1.9244 0.9773 1.5426 1.0275 0.9776 1.8723 0.9779 0.9847 1.7689 0.9624 0.9726 1.9684 0.974 1.8645 0.9772 0.962 0.9626 0.9909 1.7148 1.5857 1.0169 1.4564 1.0536 1.8001 0.9812 0.962 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 24 4 26 1 1 1 5 5 15 6 6 8 9 9 11 6 6 6 7 7 12 13 13 14 11 11 15 9 9 17 8 8 19 18 18 21 1 1 1 1 1 1 2 4 6 13 14 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 7 13 26 27 27 5 15 21 15 21 21 8 10 10 11 20 20 7 12 14 12 14 14 14 19 19 15 16 16 17 18 18 19 20 20 21 22 22 108.2236 107.9398 112.1157 109.439 107.4599 111.5922 105.1447 109.8303 163.4831 157.3178 157.0709 112.1387 100.5589 105.8348 116.6707 120.5668 98.4466 104.3706 106.3977 103.0241 105.1456 103.8917 114.0324 108.0826 124.1705 92.3681 106.621 99.4493 123.0335 103.4486 108.7039 103.811 109.195 117.4251 105.4197 116.8127 106.0348 106.1531 104.4054 104.3905 110.4761 108.0514 117.3316 105.3618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 24 25 25 23 29 27 25 23 2 24 25 25 23 29 27 25 23 7 8 9 11 15 18 19 20 21 7 8 9 11 15 18 19 20 21 26 30 29 28 28 31 30 30 31 26 30 29 28 28 31 30 30 31 9 1 1 2 8 3 3 1 6 9 1 1 2 8 3 3 1 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 168.9408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.3318 171.902 175.2547 168.9912 180.118 175.967 180.4742 170.2515 189.9153 177.8499 168.3656 175.8453 179.5684 182.4905 169.8627 189.8636 178.1753 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3 4 23 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 1 26 26 24 24 24 1 1 5 5 21 21 1 1 5 5 15 15 6 6 10 10 9 9 20 20 11 11 20 20 4 4 27 27 27 26 26 9 9 11 11 13 13 14 14 9 9 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 4 6 6 6 6 6 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 13 13 14 14 14 14 14 25 25 25 25 27 27 27 27 29 29 29 29 2 2 2 4 4 4 23 23 23 23 23 23 23 23 23 26 26 26 13 24 24 26 26 26 28 28 28 28 28 28 31 31 31 31 31 31 30 30 30 30 28 28 28 28 29 29 29 29 27 27 26 26 26 27 27 30 30 30 30 30 30 30 30 31 31 31 31 7 7 7 13 13 13 5 15 21 5 15 21 5 15 21 6 12 14 27 8 10 7 12 14 11 16 11 16 11 16 18 22 18 22 18 22 19 20 19 20 15 16 15 16 17 18 17 18 14 19 6 7 12 13 19 8 19 8 19 8 20 8 20 21 22 21 22 -33.0633 85.2881 -151.4073 -86.8979 30.6726 149.4798 -57.5807 177.7546 75.7389 -176.3762 58.9591 -43.0565 63.6445 -61.0202 -163.0359 51.309 -168.9932 -41.3609 8.3294 9.5429 118.0789 -104.748 129.4252 -4.0078 -49.3916 74.8459 -170.1882 -45.9507 57.7488 -178.0138 46.7791 -76.8072 174.4342 50.848 -55.9848 -179.571 -3.7227 110.0287 -113.2736 0.4778 -41.7289 -161.1152 69.3053 -50.081 -115.6062 5.4125 127.3309 -111.6504 41.5477 -68.335 -55.1357 53.6367 170.6442 -58.84 54.6332 -2.5806 107.7267 -115.401 -5.0938 103.7773 -5.7078 -4.4994 -113.9845 32.2764 151.4584 156.4319 -84.3861 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00029 0.00053 0.00065 0.00090 0.00212 0.00256 0.00312 0.00341 0.00380 0.00465 0.00533 0.00560 0.00600 0.00617 0.00672 0.00755 0.00820 0.00864 0.00893 0.00989 0.01064 0.01167 0.01217 0.01278 0.01372 0.01384 0.01480 0.01582 0.01627 0.01668 0.01716 0.01806 0.01879 0.01910 0.02020 0.02074 0.02157 0.02296 0.02482 0.02518 0.02830 0.03002 0.03157 0.03205 0.03525 0.03778 0.03857 0.04344 0.04719 0.05748 0.05814 0.06053 0.06376 0.06538 0.06597 0.06726 0.07064 0.07459 0.08183 0.09654 0.10555 0.12298 0.14483 0.21151 0.24092 0.26733 0.28374 0.33323 0.34311 0.37864 0.39503 0.41794 0.44307 0.45219 0.45897 0.46277 0.46938 0.47230 0.48188 0.48767 0.50250 0.53847 0.53885 0.53934 0.54007 0.54028 Angle between quadratic step and forces= 77.98 degrees. 1 2 3 0.00122112 0.00000143 0.00000000 0.00000128 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.70287 2.65024 2.68732 2.74868 3.40349 3.55272 1.81797 1.84181 3.63666 1.84686 2.91514 1.94170 1.84749 3.53815 1.84791 1.86074 3.34268 1.81866 1.83803 3.71967 1.84067 3.52347 1.84661 1.81796 1.81902 1.87246 3.24047 2.99657 1.92163 2.75223 1.99107 3.40167 1.85424 1.81790 1.88886 1.88390 1.95679 1.91007 1.87553 1.94765 1.83512 1.91690 2.85332 2.74571 2.74140 1.95719 1.75508 1.84717 2.03629 2.10429 1.71822 1.82161 1.85699 1.79811 1.83514 1.81325 1.99024 1.88640 2.16718 1.61213 1.86089 1.73572 2.14734 1.80552 1.89724 1.81184 1.90581 2.04945 1.83992 2.03877 1.85066 1.85272 1.82222 1.82196 1.92817 1.88585 2.04782 1.83891 2.94857 2.97285 3.00026 3.05877 2.94945 3.14365 3.07120 3.14987 2.97145 3.31465 3.10407 2.93853 3.06908 3.13406 3.18506 2.96466 3.31374 3.10975 -0.57706 1.48856 -2.64256 -1.51665 0.53534 2.60891 -1.00497 3.10240 1.32189 -3.07834 1.02903 -0.75148 1.11081 -1.06500 -2.84551 0.89551 -2.94949 -0.72188 0.14538 0.16656 2.06086 -1.82820 2.25890 -0.06995 -0.86205 1.30631 -2.97034 -0.80199 1.00791 -3.10693 0.81645 -1.34054 3.04445 0.88746 -0.97712 -3.13411 -0.06497 1.92036 -1.97700 0.00834 -0.72831 -2.81199 1.20961 -0.87408 -2.01771 0.09447 2.22234 -1.94867 0.72514 -1.19267 -0.96230 0.93614 2.97830 -1.02695 0.95353 -0.04504 1.88019 -2.01413 -0.08890 1.81126 -0.09962 -0.07853 -1.98940 0.56333 2.64345 2.73025 -1.47281 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 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0.00001 -0.00010 0.00004 -0.00211 -0.00268 -0.00187 -0.00244 2.70304 2.65022 2.68711 2.74863 3.40333 3.55285 1.81798 1.84181 3.63625 1.84686 2.91487 1.94178 1.84750 3.53793 1.84795 1.86070 3.34281 1.81865 1.83801 3.72039 1.84065 3.52253 1.84665 1.81793 1.81901 1.87245 3.24049 2.99660 1.92163 2.75221 1.99111 3.40228 1.85420 1.81790 1.88879 1.88388 1.95667 1.91014 1.87550 1.94782 1.83473 1.91684 2.85388 2.74574 2.74111 1.95720 1.75574 1.84632 2.03619 2.10338 1.71972 1.82161 1.85699 1.79815 1.83519 1.81312 1.98992 1.88610 2.16741 1.61163 1.86085 1.73611 2.14754 1.80547 1.89730 1.81190 1.90591 2.05128 1.84020 2.03860 1.85127 1.85277 1.82215 1.82186 1.92828 1.88556 2.04756 1.83884 2.94896 2.97281 3.00088 3.05864 2.94964 3.14355 3.07128 3.14989 2.97080 3.31426 3.10411 2.93861 3.06846 3.13541 3.18481 2.96446 3.31378 3.10990 -0.57804 1.48761 -2.64338 -1.51840 0.53354 2.60722 -1.00579 3.10129 1.31917 -3.07899 1.02809 -0.75403 1.10999 -1.06611 -2.84823 0.89676 -2.94844 -0.72030 0.14902 0.16549 2.05985 -1.82699 2.26027 -0.06853 -0.86142 1.30971 -2.97047 -0.79934 1.00802 -3.10404 0.81882 -1.33744 3.04515 0.88889 -0.97563 -3.13189 -0.06488 1.92052 -1.97691 0.00849 -0.72894 -2.81443 1.20862 -0.87687 -2.01766 0.09494 2.22265 -1.94794 0.72320 -1.19468 -0.96366 0.93441 2.97696 -1.02598 0.95457 -0.04584 1.87928 -2.01480 -0.08968 1.81114 -0.09961 -0.07862 -1.98937 0.56122 2.64077 2.72838 -1.47526 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.007199 0.001221 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.540798e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1132.7206151564 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0358969714 0.000000 1.430296 0.000000 1.402448 2.295041 0.000000 1.422069 2.306736 2.305779 0.000000 2.023818 2.613895 3.157758 2.640788 0.000000 3.784456 3.732829 2.719723 4.476299 5.643776 0.000000 2.575952 1.801047 2.527456 3.152237 4.311567 2.413743 0.000000 4.142044 4.713767 2.857437 4.454726 5.991031 2.018900 3.773591 0.000000 3.977606 5.028742 2.793585 4.616153 5.043579 3.851663 5.049509 2.833345 0.000000 4.043503 4.341580 2.732900 4.937029 5.634820 1.563420 3.557118 2.003959 2.719024 0.000000 3.652605 4.973201 2.855212 3.901715 4.487546 4.686376 5.312617 3.496320 1.558329 3.935026 0.000000 4.104042 3.286501 3.874521 4.477358 5.852503 2.590387 1.555449 4.154624 6.064526 4.078523 6.485608 0.000000 2.714894 3.312231 2.690164 1.880016 4.442055 3.808963 3.063412 3.424086 4.608512 4.557505 4.076381 3.874551 0.000000 3.306015 3.412275 2.943061 3.000360 5.267747 2.809084 2.336936 2.895003 4.876661 3.960725 4.818471 2.620302 1.528222 0.000000 2.566346 3.926852 2.745119 2.853037 2.451999 5.395424 5.009867 4.917190 3.300512 4.966243 2.284822 6.478334 4.059871 5.104821 0.000000 3.622508 5.032137 3.727805 3.314018 3.661917 6.214944 5.937423 5.298707 3.845535 5.846856 2.371067 7.296792 4.152103 5.438496 1.542815 0.000000 5.077296 5.638569 3.937934 6.171211 5.944796 4.029769 5.528026 3.991906 2.461306 2.510736 3.912654 6.355941 6.327952 6.161646 4.945188 5.940690 0.000000 3.673664 4.220547 2.744954 4.888128 4.425900 3.588901 4.437196 3.864270 2.347817 2.418973 3.409148 5.527329 5.369999 5.356858 3.781495 5.014292 1.561754 0.000000 3.722855 4.455620 2.805511 3.509790 5.582301 2.974305 3.727758 1.615452 3.444757 3.368825 3.364673 4.245209 2.109435 2.049556 4.485506 4.537343 5.204816 4.739591 0.000000 3.961246 4.971724 2.779016 4.093016 5.517342 3.383427 4.584931 1.644387 1.939240 2.938717 2.063683 5.348539 3.350717 3.561736 3.868754 3.948801 4.015395 3.809880 1.701109 0.000000 2.604777 3.129775 2.646407 3.901807 2.434569 4.619909 4.231224 5.100344 3.663064 4.071321 3.844938 5.668661 5.118395 5.487922 2.775394 4.308858 3.742766 2.223972 5.370661 4.807936 0.000000 3.679727 3.677385 3.564685 5.086865 3.650129 4.704022 4.480306 5.631274 4.464173 4.122812 5.059393 5.698409 6.130057 6.162998 4.308976 5.830747 3.627489 2.319635 6.224154 5.702864 1.545425 0.000000 1.454537 2.393302 2.303615 2.379145 0.962030 4.867537 3.866125 5.115853 4.097030 4.739485 3.645547 5.420054 3.976484 4.728285 1.864540 3.248663 5.050762 3.557112 4.825902 4.631460 1.800084 3.178050 0.000000 4.269437 4.460841 3.003042 4.962341 6.064266 0.974645 3.327245 1.542628 3.323986 0.977874 4.364381 3.542166 4.242050 3.391481 5.450728 6.191846 3.448332 3.355683 2.939755 2.945895 4.795387 4.900564 5.204970 0.000000 4.090967 5.278089 3.007974 4.426291 5.191866 4.239628 5.306252 2.848677 0.977648 3.352822 0.984664 6.310394 4.261985 4.724995 3.178010 3.326458 3.423170 3.256074 3.061127 1.456418 4.234850 5.230604 4.287068 3.749295 0.000000 3.321632 2.757229 2.951861 3.735912 5.188086 1.924437 0.977318 3.343079 5.141286 3.353514 5.523782 0.962391 3.132241 1.968366 5.588464 6.388575 5.618076 4.754741 3.407665 4.431498 4.941069 5.136398 4.663651 2.872261 5.362123 0.000000 3.400581 3.851532 3.042199 2.802644 5.270559 3.417561 3.129797 2.914936 4.674319 4.301237 4.365572 3.590507 0.972643 0.974038 4.765362 4.841108 6.310627 5.539480 1.585717 3.163413 5.640068 6.514368 4.721550 3.803516 4.335309 2.890462 0.000000 3.341343 4.752068 3.251841 3.420792 3.413704 5.731015 5.641504 4.905876 3.095108 5.186698 1.768873 7.031275 4.296939 5.397943 0.977184 0.962021 5.048099 4.132119 4.430204 3.600355 3.550792 5.038203 2.829882 5.648216 2.749819 6.103802 4.919067 0.000000 4.160139 4.764815 2.981105 5.227925 5.180688 3.303540 4.664270 3.272158 1.872310 1.868282 3.262096 5.576910 5.379512 5.252301 4.214079 5.232496 0.962585 0.990862 4.367454 3.291999 3.146229 3.271765 4.258818 2.820195 2.830413 4.786353 5.395009 4.379787 0.000000 4.201098 4.991828 3.038094 4.229609 5.985227 2.927569 4.254237 1.027503 2.839922 2.904294 3.075214 4.747604 3.067004 2.916141 4.638212 4.729293 4.551606 4.364498 1.016880 1.053626 5.383070 6.151066 5.136679 2.560924 2.501057 3.900501 2.591461 4.475515 3.814293 0.000000 3.398768 3.768137 3.139041 4.745868 3.399319 4.609995 4.595470 5.193113 3.662076 3.842701 4.194828 5.898720 5.771718 5.955659 3.549631 5.039509 3.111737 1.714784 5.741145 5.036173 0.981223 0.961989 2.771802 4.677646 4.407692 5.210032 6.175798 4.195906 2.705055 5.606895 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5112,-1.5454,-.0114;-.0125,-2.2951,-1.1112;.0674,-.2206,-.1329;-.0043,-2.1092,1.188;2.3435,-2.4043,.0157;-2.0221,.8231,-1.5264;-1.6164,-1.5555,-1.4636;-1.9199,1.7989,.2381;.8375,2.3816,.53;-.9214,1.9329,-1.4943;1.1992,1.5518,1.7985;-3.0682,-1.495,-2.0185;-1.67,-1.3364,1.5914;-2.7009,-.9741,.5231;2.2858,-.4312,1.4703;2.0948,-.2891,2.9946;1.2516,3.1606,-1.7677;1.4755,1.6242,-1.5987;-2.0456,.7342,1.4465;-.804,1.897,1.4419;2.4386,-.358,-1.2999;2.401,-.1134,-2.8254;1.9655,-1.52,-.0091;-1.8644,1.7586,-1.3031;.6047,2.2658,1.4725;-2.4521,-1.0501,-1.428;-2.4657,-.7948,1.4511;2.2893,.218,2.2006;.8865,2.3784,-1.3416;-1.824,1.7084,1.2571;2.539,.3361,-1.9862; 0.4981087 0.4753882 0.4093132 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99443269141 -1012.99443269 1 1.009879302982e+03 -4.667824274362e+03 1.512265820504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 870000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 84.19% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.39D+01 9.75D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 3.11D+00 1.66D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.99D-02 1.75D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.38D-04 7.84D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.27D-07 2.63D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.59D-10 1.04D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.97D-13 4.59D-08. 1 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.91D-16 2.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 93.801 0.419 92.517 0.946 -0.694 92.017 108.138 -0.311 111.600 0.983 -0.719 111.582 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10695.900S Wed Mar 13 18:06:55 2024 -24.64862 -24.64480 -24.64113 -19.17531 -19.16243 -19.14953 -19.14130 -19.13914 -19.13859 -19.13556 -19.13423 -19.12933 -6.85877 -1.20243 -1.15759 -1.15663 -1.08298 -1.05091 -1.04310 -1.03190 -1.02987 -1.02742 -1.02303 -1.01683 -1.01148 -0.58653 -0.58330 -0.57410 -0.56820 -0.56354 -0.55568 -0.55106 -0.54701 -0.54571 -0.54041 -0.53055 -0.50537 -0.50017 -0.45551 -0.44462 -0.44282 -0.43726 -0.42689 -0.41805 -0.41496 -0.40777 -0.40440 -0.40224 -0.39020 -0.38951 -0.38450 -0.37171 -0.36778 -0.35633 -0.34729 -0.33761 -0.33583 -0.33442 -0.33301 -0.33283 -0.32453 -0.02344 -0.00388 0.00759 0.01210 0.04028 0.05353 0.06434 0.07700 0.08250 0.09930 0.10427 0.10840 0.11334 0.12713 0.12914 0.13457 0.13828 0.14981 0.15307 0.15404 0.16056 0.16350 0.16573 0.17502 0.17853 0.18294 0.19024 0.19543 0.20398 0.21037 0.21347 0.21782 0.22076 0.22639 0.23000 0.23271 0.23773 0.24036 0.24394 0.25277 0.25550 0.26086 0.27004 0.27443 0.27723 0.28260 0.28553 0.28764 0.29285 0.30003 0.30406 0.31131 0.32324 0.32868 0.32950 0.34132 0.34936 0.35743 0.37609 0.37927 0.39578 0.40787 0.41691 0.42499 0.43928 0.44403 0.46257 0.46892 0.47578 0.48319 0.49284 0.49806 0.51216 0.51735 0.51970 0.52839 0.53871 0.54432 0.55541 0.55965 0.56742 0.57516 0.58180 0.59018 0.59475 0.60801 0.61593 0.62802 0.63921 0.64677 0.64978 0.65650 0.66420 0.68708 0.69593 0.72652 0.93284 0.94330 0.95107 0.96373 0.97365 0.98142 0.98565 0.99761 1.00650 1.01341 1.01559 1.02247 1.03062 1.03317 1.04142 1.04715 1.05110 1.06260 1.07464 1.07971 1.08729 1.08891 1.10177 1.11340 1.12360 1.13383 1.14449 1.14759 1.17292 1.21167 1.21652 1.24818 1.25801 1.26454 1.27323 1.27737 1.30384 1.31188 1.32012 1.32361 1.33417 1.34974 1.35606 1.36812 1.37297 1.38049 1.39022 1.40227 1.40480 1.41899 1.42733 1.44423 1.45942 1.46776 1.48002 1.49114 1.49669 1.51658 1.52184 1.53980 1.54462 1.55966 1.57262 1.57940 1.59220 1.59608 1.60812 1.62414 1.64373 1.65580 1.65962 1.68084 1.69114 1.70375 1.70926 1.73048 1.75692 1.76016 1.77782 1.78242 1.81500 1.82593 1.85392 1.88731 1.92700 1.96757 2.01612 2.02255 2.03622 2.04103 2.05831 2.06353 2.14218 2.16292 2.18771 2.20063 2.21674 2.22897 2.26227 2.27799 2.29126 2.31238 2.31556 2.32778 2.33429 2.37924 2.41184 2.43536 2.45134 2.46765 2.50077 2.53341 2.55378 2.55737 2.64651 2.65555 2.67258 2.68410 2.69964 2.71291 2.73053 2.74581 2.76923 2.77805 2.82069 2.83927 2.86271 2.94042 3.05176 3.06275 3.07487 3.09892 3.10512 3.10736 3.11136 3.11670 3.12877 3.13293 3.13904 3.14571 3.15626 3.16166 3.17569 3.21010 3.21364 3.28862 3.29543 3.30516 3.31179 3.31748 3.31918 3.33120 3.33716 3.35802 3.51386 3.51472 3.66309 3.67249 3.68578 3.70576 3.71739 3.72663 3.75641 3.78075 3.80271 3.80703 3.83988 3.85349 3.86004 3.86402 3.87867 3.88058 3.89048 3.89825 3.90523 3.90893 3.91459 3.91733 3.92557 3.95658 3.96384 3.97221 4.10135 4.22799 4.24371 4.36865 4.65236 4.72143 4.96673 4.98694 5.00007 5.01225 5.02653 5.03131 5.03715 5.12061 5.20076 5.30641 5.36864 5.38833 5.40079 5.40525 5.42770 5.44371 5.49873 5.56580 5.63223 5.63410 5.65140 5.66169 5.67988 5.69189 5.70493 5.74620 5.77161 6.33519 6.38872 6.42666 6.43925 6.52877 6.56805 6.60088 6.62644 6.72499 14.56730 49.87934 49.88240 49.89235 49.89681 49.91254 49.92439 49.93683 49.95659 49.97907 66.83912 66.85860 66.87209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.800000 -0.357372 -0.346894 -0.392415 0.305395 0.358177 0.295048 0.489937 0.359863 0.368921 0.445540 0.307763 0.292279 0.334717 0.346129 0.262331 0.301313 0.450613 0.514048 0.557355 0.366350 0.264183 -0.760108 -0.660750 -0.749332 -0.677501 -0.611244 -0.631306 -0.785362 -0.805143 -0.642535 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.800000 -0.357372 -0.346894 -0.392415 -0.454713 0.066347 0.056072 -0.074690 0.015751 -0.022847 -0.033436 0.756197 -0.012002 -0.00000 3.05107148e-01 -6.76912484e-01 -1.33896900e+00 9.38014810e+01 4.19022730e-01 9.25165989e+01 9.46056542e-01 -6.94034395e-01 9.20168840e+01 -3.4250 -0.0009 -0.0008 0.0007 1.9527 4.4011 27.6660 41.1967 50.9715 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.6583 41.1962 50.9703 71.2907 78.5850 84.4138 85.4404 99.8602 114.4813 118.5752 132.6512 149.4345 162.0742 163.2954 180.8139 182.0153 191.7127 210.4752 216.0020 229.1032 239.6371 263.5843 292.7904 304.4437 328.7001 334.0656 338.0582 355.8229 366.9168 392.4458 397.6657 413.8257 430.4550 450.1170 477.4645 487.7246 505.1930 517.3153 535.8260 602.8868 631.4437 656.3264 677.7043 711.3455 718.3632 731.7607 757.7013 787.6683 795.8667 827.1025 846.0624 930.1950 949.1283 972.7930 998.7953 1006.9605 1063.9568 1071.9804 1166.6533 1404.8902 1639.1272 1645.0918 1658.7348 1676.7646 1688.2290 1711.5085 1733.0716 1803.1662 1882.0766 2260.8109 2679.7707 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9-agua-BF3/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1132.7206151564 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0358969714 0.000000 1.430296 0.000000 1.402448 2.295041 0.000000 1.422069 2.306736 2.305779 0.000000 2.023818 2.613895 3.157758 2.640788 0.000000 3.784456 3.732829 2.719723 4.476299 5.643776 0.000000 2.575952 1.801047 2.527456 3.152237 4.311567 2.413743 0.000000 4.142044 4.713767 2.857437 4.454726 5.991031 2.018900 3.773591 0.000000 3.977606 5.028742 2.793585 4.616153 5.043579 3.851663 5.049509 2.833345 0.000000 4.043503 4.341580 2.732900 4.937029 5.634820 1.563420 3.557118 2.003959 2.719024 0.000000 3.652605 4.973201 2.855212 3.901715 4.487546 4.686376 5.312617 3.496320 1.558329 3.935026 0.000000 4.104042 3.286501 3.874521 4.477358 5.852503 2.590387 1.555449 4.154624 6.064526 4.078523 6.485608 0.000000 2.714894 3.312231 2.690164 1.880016 4.442055 3.808963 3.063412 3.424086 4.608512 4.557505 4.076381 3.874551 0.000000 3.306015 3.412275 2.943061 3.000360 5.267747 2.809084 2.336936 2.895003 4.876661 3.960725 4.818471 2.620302 1.528222 0.000000 2.566346 3.926852 2.745119 2.853037 2.451999 5.395424 5.009867 4.917190 3.300512 4.966243 2.284822 6.478334 4.059871 5.104821 0.000000 3.622508 5.032137 3.727805 3.314018 3.661917 6.214944 5.937423 5.298707 3.845535 5.846856 2.371067 7.296792 4.152103 5.438496 1.542815 0.000000 5.077296 5.638569 3.937934 6.171211 5.944796 4.029769 5.528026 3.991906 2.461306 2.510736 3.912654 6.355941 6.327952 6.161646 4.945188 5.940690 0.000000 3.673664 4.220547 2.744954 4.888128 4.425900 3.588901 4.437196 3.864270 2.347817 2.418973 3.409148 5.527329 5.369999 5.356858 3.781495 5.014292 1.561754 0.000000 3.722855 4.455620 2.805511 3.509790 5.582301 2.974305 3.727758 1.615452 3.444757 3.368825 3.364673 4.245209 2.109435 2.049556 4.485506 4.537343 5.204816 4.739591 0.000000 3.961246 4.971724 2.779016 4.093016 5.517342 3.383427 4.584931 1.644387 1.939240 2.938717 2.063683 5.348539 3.350717 3.561736 3.868754 3.948801 4.015395 3.809880 1.701109 0.000000 2.604777 3.129775 2.646407 3.901807 2.434569 4.619909 4.231224 5.100344 3.663064 4.071321 3.844938 5.668661 5.118395 5.487922 2.775394 4.308858 3.742766 2.223972 5.370661 4.807936 0.000000 3.679727 3.677385 3.564685 5.086865 3.650129 4.704022 4.480306 5.631274 4.464173 4.122812 5.059393 5.698409 6.130057 6.162998 4.308976 5.830747 3.627489 2.319635 6.224154 5.702864 1.545425 0.000000 1.454537 2.393302 2.303615 2.379145 0.962030 4.867537 3.866125 5.115853 4.097030 4.739485 3.645547 5.420054 3.976484 4.728285 1.864540 3.248663 5.050762 3.557112 4.825902 4.631460 1.800084 3.178050 0.000000 4.269437 4.460841 3.003042 4.962341 6.064266 0.974645 3.327245 1.542628 3.323986 0.977874 4.364381 3.542166 4.242050 3.391481 5.450728 6.191846 3.448332 3.355683 2.939755 2.945895 4.795387 4.900564 5.204970 0.000000 4.090967 5.278089 3.007974 4.426291 5.191866 4.239628 5.306252 2.848677 0.977648 3.352822 0.984664 6.310394 4.261985 4.724995 3.178010 3.326458 3.423170 3.256074 3.061127 1.456418 4.234850 5.230604 4.287068 3.749295 0.000000 3.321632 2.757229 2.951861 3.735912 5.188086 1.924437 0.977318 3.343079 5.141286 3.353514 5.523782 0.962391 3.132241 1.968366 5.588464 6.388575 5.618076 4.754741 3.407665 4.431498 4.941069 5.136398 4.663651 2.872261 5.362123 0.000000 3.400581 3.851532 3.042199 2.802644 5.270559 3.417561 3.129797 2.914936 4.674319 4.301237 4.365572 3.590507 0.972643 0.974038 4.765362 4.841108 6.310627 5.539480 1.585717 3.163413 5.640068 6.514368 4.721550 3.803516 4.335309 2.890462 0.000000 3.341343 4.752068 3.251841 3.420792 3.413704 5.731015 5.641504 4.905876 3.095108 5.186698 1.768873 7.031275 4.296939 5.397943 0.977184 0.962021 5.048099 4.132119 4.430204 3.600355 3.550792 5.038203 2.829882 5.648216 2.749819 6.103802 4.919067 0.000000 4.160139 4.764815 2.981105 5.227925 5.180688 3.303540 4.664270 3.272158 1.872310 1.868282 3.262096 5.576910 5.379512 5.252301 4.214079 5.232496 0.962585 0.990862 4.367454 3.291999 3.146229 3.271765 4.258818 2.820195 2.830413 4.786353 5.395009 4.379787 0.000000 4.201098 4.991828 3.038094 4.229609 5.985227 2.927569 4.254237 1.027503 2.839922 2.904294 3.075214 4.747604 3.067004 2.916141 4.638212 4.729293 4.551606 4.364498 1.016880 1.053626 5.383070 6.151066 5.136679 2.560924 2.501057 3.900501 2.591461 4.475515 3.814293 0.000000 3.398768 3.768137 3.139041 4.745868 3.399319 4.609995 4.595470 5.193113 3.662076 3.842701 4.194828 5.898720 5.771718 5.955659 3.549631 5.039509 3.111737 1.714784 5.741145 5.036173 0.981223 0.961989 2.771802 4.677646 4.407692 5.210032 6.175798 4.195906 2.705055 5.606895 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5112,-1.5454,-.0114;-.0125,-2.2951,-1.1112;.0674,-.2206,-.1329;-.0043,-2.1092,1.188;2.3435,-2.4043,.0157;-2.0221,.8231,-1.5264;-1.6164,-1.5555,-1.4636;-1.9199,1.7989,.2381;.8375,2.3816,.53;-.9214,1.9329,-1.4943;1.1992,1.5518,1.7985;-3.0682,-1.495,-2.0185;-1.67,-1.3364,1.5914;-2.7009,-.9741,.5231;2.2858,-.4312,1.4703;2.0948,-.2891,2.9946;1.2516,3.1606,-1.7677;1.4755,1.6242,-1.5987;-2.0456,.7342,1.4465;-.804,1.897,1.4419;2.4386,-.358,-1.2999;2.401,-.1134,-2.8254;1.9655,-1.52,-.0091;-1.8644,1.7586,-1.3031;.6047,2.2658,1.4725;-2.4521,-1.0501,-1.428;-2.4657,-.7948,1.4511;2.2893,.218,2.2006;.8865,2.3784,-1.3416;-1.824,1.7084,1.2571;2.539,.3361,-1.9862; 0.4981087 0.4753882 0.4093132 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99443269141 -1012.99443269 1 1.009879302494e+03 -4.667824274022e+03 1.512265820652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT96.800S Wed Mar 13 18:07:08 2024 -24.64862 -24.64480 -24.64113 -19.17531 -19.16243 -19.14953 -19.14130 -19.13914 -19.13859 -19.13556 -19.13423 -19.12933 -6.85877 -1.20243 -1.15759 -1.15663 -1.08298 -1.05091 -1.04310 -1.03190 -1.02987 -1.02742 -1.02303 -1.01683 -1.01148 -0.58653 -0.58330 -0.57410 -0.56820 -0.56354 -0.55568 -0.55106 -0.54701 -0.54571 -0.54041 -0.53055 -0.50537 -0.50017 -0.45551 -0.44462 -0.44282 -0.43726 -0.42689 -0.41805 -0.41496 -0.40777 -0.40440 -0.40224 -0.39020 -0.38951 -0.38450 -0.37171 -0.36778 -0.35633 -0.34729 -0.33761 -0.33583 -0.33442 -0.33301 -0.33283 -0.32453 -0.02344 -0.00388 0.00759 0.01210 0.04028 0.05353 0.06434 0.07700 0.08250 0.09930 0.10427 0.10840 0.11334 0.12713 0.12914 0.13457 0.13828 0.14981 0.15307 0.15404 0.16056 0.16350 0.16573 0.17502 0.17853 0.18294 0.19024 0.19543 0.20398 0.21037 0.21347 0.21782 0.22076 0.22639 0.23000 0.23271 0.23773 0.24036 0.24394 0.25277 0.25550 0.26086 0.27004 0.27443 0.27723 0.28260 0.28553 0.28764 0.29285 0.30003 0.30406 0.31131 0.32324 0.32868 0.32950 0.34132 0.34936 0.35743 0.37609 0.37927 0.39578 0.40787 0.41691 0.42499 0.43928 0.44403 0.46257 0.46892 0.47578 0.48319 0.49284 0.49806 0.51216 0.51735 0.51970 0.52839 0.53871 0.54432 0.55541 0.55965 0.56742 0.57516 0.58180 0.59018 0.59475 0.60801 0.61593 0.62802 0.63921 0.64677 0.64978 0.65650 0.66420 0.68708 0.69593 0.72652 0.93284 0.94330 0.95107 0.96373 0.97365 0.98142 0.98565 0.99761 1.00650 1.01341 1.01559 1.02247 1.03062 1.03317 1.04142 1.04715 1.05110 1.06260 1.07464 1.07971 1.08729 1.08891 1.10177 1.11340 1.12360 1.13383 1.14449 1.14759 1.17292 1.21167 1.21652 1.24818 1.25801 1.26454 1.27323 1.27737 1.30384 1.31188 1.32012 1.32361 1.33417 1.34974 1.35606 1.36812 1.37297 1.38049 1.39022 1.40227 1.40480 1.41899 1.42733 1.44423 1.45942 1.46776 1.48002 1.49114 1.49669 1.51658 1.52184 1.53980 1.54462 1.55966 1.57262 1.57940 1.59220 1.59608 1.60812 1.62414 1.64373 1.65580 1.65962 1.68084 1.69114 1.70375 1.70926 1.73048 1.75692 1.76016 1.77782 1.78242 1.81500 1.82593 1.85392 1.88731 1.92700 1.96757 2.01612 2.02255 2.03622 2.04103 2.05831 2.06353 2.14218 2.16292 2.18771 2.20063 2.21674 2.22897 2.26227 2.27799 2.29126 2.31238 2.31556 2.32778 2.33429 2.37924 2.41184 2.43536 2.45134 2.46765 2.50077 2.53341 2.55378 2.55737 2.64651 2.65555 2.67258 2.68410 2.69964 2.71291 2.73053 2.74581 2.76923 2.77805 2.82069 2.83927 2.86271 2.94042 3.05176 3.06275 3.07487 3.09892 3.10512 3.10736 3.11136 3.11670 3.12877 3.13293 3.13904 3.14571 3.15626 3.16166 3.17569 3.21010 3.21364 3.28862 3.29543 3.30516 3.31179 3.31748 3.31918 3.33120 3.33716 3.35802 3.51386 3.51472 3.66309 3.67249 3.68578 3.70576 3.71739 3.72663 3.75641 3.78075 3.80271 3.80703 3.83988 3.85349 3.86004 3.86402 3.87867 3.88058 3.89048 3.89825 3.90523 3.90893 3.91459 3.91733 3.92557 3.95658 3.96384 3.97221 4.10135 4.22799 4.24371 4.36865 4.65236 4.72143 4.96673 4.98694 5.00007 5.01225 5.02653 5.03131 5.03715 5.12061 5.20076 5.30642 5.36864 5.38833 5.40079 5.40525 5.42770 5.44371 5.49873 5.56580 5.63223 5.63410 5.65140 5.66169 5.67988 5.69189 5.70493 5.74620 5.77161 6.33519 6.38872 6.42666 6.43925 6.52877 6.56805 6.60088 6.62644 6.72499 14.56730 49.87934 49.88240 49.89235 49.89681 49.91254 49.92439 49.93683 49.95659 49.97907 66.83912 66.85860 66.87209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.800001 -0.357372 -0.346894 -0.392415 0.305395 0.358177 0.295049 0.489937 0.359863 0.368921 0.445540 0.307763 0.292279 0.334717 0.346129 0.262331 0.301313 0.450613 0.514048 0.557355 0.366350 0.264183 -0.760109 -0.660750 -0.749331 -0.677501 -0.611244 -0.631306 -0.785362 -0.805143 -0.642535 -0.00000 0.7755 -1.7205 -3.4033 3.8916 -82.1104 -81.2344 -71.9198 1.2364 3.5657 -2.9502 -3.6888 -2.8129 6.5017 1.2364 3.5657 -2.9502 -23.8136 1.9430 -17.7928 25.8359 -46.0639 -32.4969 15.5567 -16.2759 -29.5141 -27.7959 -1581.9614 -1265.2764 -819.8084 2.9060 86.8470 36.8480 -84.7582 21.4167 -13.9700 -422.1933 -400.9095 -391.9994 41.8189 -17.6742 18.7433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9944327 RMSD=2.214e-09 Dipole=1.4744956,0.2452287,0.3314581 Quadrupole=0.1632361,2.7024509,-2.865687,4.1551133,-2.2708292,-0.3489889 PG=C01 [X(B1F3H18O9)] 0 0.9165789109 -1.2267885603 0.3560719643 0 2.2459609113 -1.1037018616 -0.1570948404 0 0.2082496396 -0.0631978073 0.0226237334 0 0.3069883524 -2.3480476639 -0.2711901396 0 1.4155977862 -2.0992273725 2.1126793982 0 0.6822664322 1.8065211003 -1.8947584612 0 2.0776076762 -0.1508723693 -1.6761549744 0 -1.3120844856 1.5009002025 -1.8232166054 0 -1.9001663624 1.518476351 0.9483705507 0 -0.0185072012 2.5580741248 -0.7164682627 0 -2.4034533238 0.0603717231 1.1697829581 0 2.4826095148 0.372867633 -3.0836679686 0 -0.4817402872 -1.8202246179 -1.8940800558 0 0.1473406864 -0.7880423345 -2.8291301163 0 -0.9385944294 -1.4136392273 2.1194630948 0 -2.23534633 -2.2048496547 1.8498338099 0 -0.5490077797 3.4838995467 1.5562420784 0 0.2502080699 2.1455477406 1.6518735588 0 -1.6246937984 -0.0594237309 -2.1013342108 0 -2.328525748 0.7425104941 -0.7764594369 0 1.2168564281 0.3048391752 2.4414522567 0 2.2797059986 1.4244569447 2.5131927396 0 0.8981524891 -1.3486836102 1.8053755636 0 -0.0637333566 2.3957336503 -1.679711489 0 -2.5780380353 0.8794310321 0.6518791638 0 1.7428318138 0.307861219 -2.4715408481 0 -0.698806265 -1.2303246667 -2.6363304459 0 -1.9131371433 -1.342506827 2.1291744295 0 -0.4118445941 2.6431883239 1.1079547884 0 -2.0664217878 0.803800516 -1.7951220867 0 1.3399512182 1.2588565269 2.6350948535 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9166,-1.2268,.3561;2.246,-1.1037,-.1571;.2082,-.0632,.0226;.307,-2.348,-.2712;1.4156,-2.0992,2.1127;.6823,1.8065,-1.8948;2.0776,-.1509,-1.6762;-1.3121,1.5009,-1.8232;-1.9002,1.5185,.9484;-.0185,2.5581,-.7165;-2.4035,.0604,1.1698;2.4826,.3729,-3.0837;-.4817,-1.8202,-1.8941;.1473,-.788,-2.8291;-.9386,-1.4136,2.1195;-2.2353,-2.2048,1.8498;-.549,3.4839,1.5562;.2502,2.1455,1.6519;-1.6247,-.0594,-2.1013;-2.3285,.7425,-.7765;1.2169,.3048,2.4415;2.2797,1.4245,2.5132;.8982,-1.3487,1.8054;-.0637,2.3957,-1.6797;-2.578,.8794,.6519;1.7428,.3079,-2.4715;-.6988,-1.2303,-2.6363;-1.9131,-1.3425,2.1292;-.4118,2.6432,1.108;-2.0664,.8038,-1.7951;1.34,1.2589,2.6351; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1132.7206151564 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0358969714 0.000000 1.430296 0.000000 1.402448 2.295041 0.000000 1.422069 2.306736 2.305779 0.000000 2.023818 2.613895 3.157758 2.640788 0.000000 3.784456 3.732829 2.719723 4.476299 5.643776 0.000000 2.575952 1.801047 2.527456 3.152237 4.311567 2.413743 0.000000 4.142044 4.713767 2.857437 4.454726 5.991031 2.018900 3.773591 0.000000 3.977606 5.028742 2.793585 4.616153 5.043579 3.851663 5.049509 2.833345 0.000000 4.043503 4.341580 2.732900 4.937029 5.634820 1.563420 3.557118 2.003959 2.719024 0.000000 3.652605 4.973201 2.855212 3.901715 4.487546 4.686376 5.312617 3.496320 1.558329 3.935026 0.000000 4.104042 3.286501 3.874521 4.477358 5.852503 2.590387 1.555449 4.154624 6.064526 4.078523 6.485608 0.000000 2.714894 3.312231 2.690164 1.880016 4.442055 3.808963 3.063412 3.424086 4.608512 4.557505 4.076381 3.874551 0.000000 3.306015 3.412275 2.943061 3.000360 5.267747 2.809084 2.336936 2.895003 4.876661 3.960725 4.818471 2.620302 1.528222 0.000000 2.566346 3.926852 2.745119 2.853037 2.451999 5.395424 5.009867 4.917190 3.300512 4.966243 2.284822 6.478334 4.059871 5.104821 0.000000 3.622508 5.032137 3.727805 3.314018 3.661917 6.214944 5.937423 5.298707 3.845535 5.846856 2.371067 7.296792 4.152103 5.438496 1.542815 0.000000 5.077296 5.638569 3.937934 6.171211 5.944796 4.029769 5.528026 3.991906 2.461306 2.510736 3.912654 6.355941 6.327952 6.161646 4.945188 5.940690 0.000000 3.673664 4.220547 2.744954 4.888128 4.425900 3.588901 4.437196 3.864270 2.347817 2.418973 3.409148 5.527329 5.369999 5.356858 3.781495 5.014292 1.561754 0.000000 3.722855 4.455620 2.805511 3.509790 5.582301 2.974305 3.727758 1.615452 3.444757 3.368825 3.364673 4.245209 2.109435 2.049556 4.485506 4.537343 5.204816 4.739591 0.000000 3.961246 4.971724 2.779016 4.093016 5.517342 3.383427 4.584931 1.644387 1.939240 2.938717 2.063683 5.348539 3.350717 3.561736 3.868754 3.948801 4.015395 3.809880 1.701109 0.000000 2.604777 3.129775 2.646407 3.901807 2.434569 4.619909 4.231224 5.100344 3.663064 4.071321 3.844938 5.668661 5.118395 5.487922 2.775394 4.308858 3.742766 2.223972 5.370661 4.807936 0.000000 3.679727 3.677385 3.564685 5.086865 3.650129 4.704022 4.480306 5.631274 4.464173 4.122812 5.059393 5.698409 6.130057 6.162998 4.308976 5.830747 3.627489 2.319635 6.224154 5.702864 1.545425 0.000000 1.454537 2.393302 2.303615 2.379145 0.962030 4.867537 3.866125 5.115853 4.097030 4.739485 3.645547 5.420054 3.976484 4.728285 1.864540 3.248663 5.050762 3.557112 4.825902 4.631460 1.800084 3.178050 0.000000 4.269437 4.460841 3.003042 4.962341 6.064266 0.974645 3.327245 1.542628 3.323986 0.977874 4.364381 3.542166 4.242050 3.391481 5.450728 6.191846 3.448332 3.355683 2.939755 2.945895 4.795387 4.900564 5.204970 0.000000 4.090967 5.278089 3.007974 4.426291 5.191866 4.239628 5.306252 2.848677 0.977648 3.352822 0.984664 6.310394 4.261985 4.724995 3.178010 3.326458 3.423170 3.256074 3.061127 1.456418 4.234850 5.230604 4.287068 3.749295 0.000000 3.321632 2.757229 2.951861 3.735912 5.188086 1.924437 0.977318 3.343079 5.141286 3.353514 5.523782 0.962391 3.132241 1.968366 5.588464 6.388575 5.618076 4.754741 3.407665 4.431498 4.941069 5.136398 4.663651 2.872261 5.362123 0.000000 3.400581 3.851532 3.042199 2.802644 5.270559 3.417561 3.129797 2.914936 4.674319 4.301237 4.365572 3.590507 0.972643 0.974038 4.765362 4.841108 6.310627 5.539480 1.585717 3.163413 5.640068 6.514368 4.721550 3.803516 4.335309 2.890462 0.000000 3.341343 4.752068 3.251841 3.420792 3.413704 5.731015 5.641504 4.905876 3.095108 5.186698 1.768873 7.031275 4.296939 5.397943 0.977184 0.962021 5.048099 4.132119 4.430204 3.600355 3.550792 5.038203 2.829882 5.648216 2.749819 6.103802 4.919067 0.000000 4.160139 4.764815 2.981105 5.227925 5.180688 3.303540 4.664270 3.272158 1.872310 1.868282 3.262096 5.576910 5.379512 5.252301 4.214079 5.232496 0.962585 0.990862 4.367454 3.291999 3.146229 3.271765 4.258818 2.820195 2.830413 4.786353 5.395009 4.379787 0.000000 4.201098 4.991828 3.038094 4.229609 5.985227 2.927569 4.254237 1.027503 2.839922 2.904294 3.075214 4.747604 3.067004 2.916141 4.638212 4.729293 4.551606 4.364498 1.016880 1.053626 5.383070 6.151066 5.136679 2.560924 2.501057 3.900501 2.591461 4.475515 3.814293 0.000000 3.398768 3.768137 3.139041 4.745868 3.399319 4.609995 4.595470 5.193113 3.662076 3.842701 4.194828 5.898720 5.771718 5.955659 3.549631 5.039509 3.111737 1.714784 5.741145 5.036173 0.981223 0.961989 2.771802 4.677646 4.407692 5.210032 6.175798 4.195906 2.705055 5.606895 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5112,-1.5454,-.0114;-.0125,-2.2951,-1.1112;.0674,-.2206,-.1329;-.0043,-2.1092,1.188;2.3435,-2.4043,.0157;-2.0221,.8231,-1.5264;-1.6164,-1.5555,-1.4636;-1.9199,1.7989,.2381;.8375,2.3816,.53;-.9214,1.9329,-1.4943;1.1992,1.5518,1.7985;-3.0682,-1.495,-2.0185;-1.67,-1.3364,1.5914;-2.7009,-.9741,.5231;2.2858,-.4312,1.4703;2.0948,-.2891,2.9946;1.2516,3.1606,-1.7677;1.4755,1.6242,-1.5987;-2.0456,.7342,1.4465;-.804,1.897,1.4419;2.4386,-.358,-1.2999;2.401,-.1134,-2.8254;1.9655,-1.52,-.0091;-1.8644,1.7586,-1.3031;.6047,2.2658,1.4725;-2.4521,-1.0501,-1.428;-2.4657,-.7948,1.4511;2.2893,.218,2.2006;.8865,2.3784,-1.3416;-1.824,1.7084,1.2571;2.539,.3361,-1.9862; 0.4981087 0.4753882 0.4093132 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.11D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99443269141 -1012.99443269 1 1.009879302494e+03 -4.667824274022e+03 1.512265820652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT7661.600S Wed Mar 13 18:25:23 2024 -24.64862 -24.64480 -24.64113 -19.17531 -19.16243 -19.14953 -19.14130 -19.13914 -19.13859 -19.13556 -19.13423 -19.12933 -6.85877 -1.20243 -1.15759 -1.15663 -1.08298 -1.05091 -1.04310 -1.03190 -1.02987 -1.02742 -1.02303 -1.01683 -1.01148 -0.58653 -0.58330 -0.57410 -0.56820 -0.56354 -0.55568 -0.55106 -0.54701 -0.54571 -0.54041 -0.53055 -0.50537 -0.50017 -0.45551 -0.44462 -0.44282 -0.43726 -0.42689 -0.41805 -0.41496 -0.40777 -0.40440 -0.40224 -0.39020 -0.38951 -0.38450 -0.37171 -0.36778 -0.35633 -0.34729 -0.33761 -0.33583 -0.33442 -0.33301 -0.33283 -0.32453 -0.02344 -0.00388 0.00759 0.01210 0.04028 0.05353 0.06434 0.07700 0.08250 0.09930 0.10427 0.10840 0.11334 0.12713 0.12914 0.13457 0.13828 0.14981 0.15307 0.15404 0.16056 0.16350 0.16573 0.17502 0.17853 0.18294 0.19024 0.19543 0.20398 0.21037 0.21347 0.21782 0.22076 0.22639 0.23000 0.23271 0.23773 0.24036 0.24394 0.25277 0.25550 0.26086 0.27004 0.27443 0.27723 0.28260 0.28553 0.28764 0.29285 0.30003 0.30406 0.31131 0.32324 0.32868 0.32950 0.34132 0.34936 0.35743 0.37609 0.37927 0.39578 0.40787 0.41691 0.42499 0.43928 0.44403 0.46257 0.46892 0.47578 0.48319 0.49284 0.49806 0.51216 0.51735 0.51970 0.52839 0.53871 0.54432 0.55541 0.55965 0.56742 0.57516 0.58180 0.59018 0.59475 0.60801 0.61593 0.62802 0.63921 0.64677 0.64978 0.65650 0.66420 0.68708 0.69593 0.72652 0.93284 0.94330 0.95107 0.96373 0.97365 0.98142 0.98565 0.99761 1.00650 1.01341 1.01559 1.02247 1.03062 1.03317 1.04142 1.04715 1.05110 1.06260 1.07464 1.07971 1.08729 1.08891 1.10177 1.11340 1.12360 1.13383 1.14449 1.14759 1.17292 1.21167 1.21652 1.24818 1.25801 1.26454 1.27323 1.27737 1.30384 1.31188 1.32012 1.32361 1.33417 1.34974 1.35606 1.36812 1.37297 1.38049 1.39022 1.40227 1.40480 1.41899 1.42733 1.44423 1.45942 1.46776 1.48002 1.49114 1.49669 1.51658 1.52184 1.53980 1.54462 1.55966 1.57262 1.57940 1.59220 1.59608 1.60812 1.62414 1.64373 1.65580 1.65962 1.68084 1.69114 1.70375 1.70926 1.73048 1.75692 1.76016 1.77782 1.78242 1.81500 1.82593 1.85392 1.88731 1.92700 1.96757 2.01612 2.02255 2.03622 2.04103 2.05831 2.06353 2.14218 2.16292 2.18771 2.20063 2.21674 2.22897 2.26227 2.27799 2.29126 2.31238 2.31556 2.32778 2.33429 2.37924 2.41184 2.43536 2.45134 2.46765 2.50077 2.53341 2.55378 2.55737 2.64651 2.65555 2.67258 2.68410 2.69964 2.71291 2.73053 2.74581 2.76923 2.77805 2.82069 2.83927 2.86271 2.94042 3.05176 3.06275 3.07487 3.09892 3.10512 3.10736 3.11136 3.11670 3.12877 3.13293 3.13904 3.14571 3.15626 3.16166 3.17569 3.21010 3.21364 3.28862 3.29543 3.30516 3.31179 3.31748 3.31918 3.33120 3.33716 3.35802 3.51386 3.51472 3.66309 3.67249 3.68578 3.70576 3.71739 3.72663 3.75641 3.78075 3.80271 3.80703 3.83988 3.85349 3.86004 3.86402 3.87867 3.88058 3.89048 3.89825 3.90523 3.90893 3.91459 3.91733 3.92557 3.95658 3.96384 3.97221 4.10135 4.22799 4.24371 4.36865 4.65236 4.72143 4.96673 4.98694 5.00007 5.01225 5.02653 5.03131 5.03715 5.12061 5.20076 5.30642 5.36864 5.38833 5.40079 5.40525 5.42770 5.44371 5.49873 5.56580 5.63223 5.63410 5.65140 5.66169 5.67988 5.69189 5.70493 5.74620 5.77161 6.33519 6.38872 6.42666 6.43925 6.52877 6.56805 6.60088 6.62644 6.72499 14.56730 49.87934 49.88240 49.89235 49.89681 49.91254 49.92439 49.93683 49.95659 49.97907 66.83912 66.85860 66.87209 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.800001 -0.357372 -0.346894 -0.392415 0.305395 0.358177 0.295049 0.489937 0.359863 0.368921 0.445540 0.307763 0.292279 0.334717 0.346129 0.262331 0.301313 0.450613 0.514048 0.557355 0.366350 0.264183 -0.760109 -0.660750 -0.749331 -0.677501 -0.611244 -0.631306 -0.785362 -0.805143 -0.642535 -0.00000 0.7755 -1.7205 -3.4033 3.8916 -82.1104 -81.2344 -71.9198 1.2364 3.5657 -2.9502 -3.6888 -2.8129 6.5017 1.2364 3.5657 -2.9502 -23.8136 1.9430 -17.7928 25.8359 -46.0639 -32.4969 15.5567 -16.2759 -29.5141 -27.7959 -1581.9614 -1265.2764 -819.8084 2.9060 86.8470 36.8480 -84.7582 21.4167 -13.9700 -422.1933 -400.9095 -391.9994 41.8189 -17.6742 18.7433 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 LAMSABHI 13-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9944327 RMSD=2.214e-09 Dipole=1.4744956,0.2452287,0.3314581 Quadrupole=0.1632361,2.7024509,-2.865687,4.1551133,-2.2708292,-0.3489889 PG=C01 [X(B1F3H18O9)] 0 0.9165789109 -1.2267885603 0.3560719643 0 2.2459609113 -1.1037018616 -0.1570948404 0 0.2082496396 -0.0631978073 0.0226237334 0 0.3069883524 -2.3480476639 -0.2711901396 0 1.4155977862 -2.0992273725 2.1126793982 0 0.6822664322 1.8065211003 -1.8947584612 0 2.0776076762 -0.1508723693 -1.6761549744 0 -1.3120844856 1.5009002025 -1.8232166054 0 -1.9001663624 1.518476351 0.9483705507 0 -0.0185072012 2.5580741248 -0.7164682627 0 -2.4034533238 0.0603717231 1.1697829581 0 2.4826095148 0.372867633 -3.0836679686 0 -0.4817402872 -1.8202246179 -1.8940800558 0 0.1473406864 -0.7880423345 -2.8291301163 0 -0.9385944294 -1.4136392273 2.1194630948 0 -2.23534633 -2.2048496547 1.8498338099 0 -0.5490077797 3.4838995467 1.5562420784 0 0.2502080699 2.1455477406 1.6518735588 0 -1.6246937984 -0.0594237309 -2.1013342108 0 -2.328525748 0.7425104941 -0.7764594369 0 1.2168564281 0.3048391752 2.4414522567 0 2.2797059986 1.4244569447 2.5131927396 0 0.8981524891 -1.3486836102 1.8053755636 0 -0.0637333566 2.3957336503 -1.679711489 0 -2.5780380353 0.8794310321 0.6518791638 0 1.7428318138 0.307861219 -2.4715408481 0 -0.698806265 -1.2303246667 -2.6363304459 0 -1.9131371433 -1.342506827 2.1291744295 0 -0.4118445941 2.6431883239 1.1079547884 0 -2.0664217878 0.803800516 -1.7951220867 0 1.3399512182 1.2588565269 2.6350948535 Gaussian 16 13-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9166,-1.2268,.3561;2.246,-1.1037,-.1571;.2082,-.0632,.0226;.307,-2.348,-.2712;1.4156,-2.0992,2.1127;.6823,1.8065,-1.8948;2.0776,-.1509,-1.6762;-1.3121,1.5009,-1.8232;-1.9002,1.5185,.9484;-.0185,2.5581,-.7165;-2.4035,.0604,1.1698;2.4826,.3729,-3.0837;-.4817,-1.8202,-1.8941;.1473,-.788,-2.8291;-.9386,-1.4136,2.1195;-2.2353,-2.2048,1.8498;-.549,3.4839,1.5562;.2502,2.1455,1.6519;-1.6247,-.0594,-2.1013;-2.3285,.7425,-.7765;1.2169,.3048,2.4415;2.2797,1.4245,2.5132;.8982,-1.3487,1.8054;-.0637,2.3957,-1.6797;-2.578,.8794,.6519;1.7428,.3079,-2.4715;-.6988,-1.2303,-2.6363;-1.9131,-1.3425,2.1292;-.4118,2.6432,1.108;-2.0664,.8038,-1.7951;1.34,1.2589,2.6351; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9-agua-BF3/ CONF26 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1132.7206151564 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0358969714 0.000000 1.430296 0.000000 1.402448 2.295041 0.000000 1.422069 2.306736 2.305779 0.000000 2.023818 2.613895 3.157758 2.640788 0.000000 3.784456 3.732829 2.719723 4.476299 5.643776 0.000000 2.575952 1.801047 2.527456 3.152237 4.311567 2.413743 0.000000 4.142044 4.713767 2.857437 4.454726 5.991031 2.018900 3.773591 0.000000 3.977606 5.028742 2.793585 4.616153 5.043579 3.851663 5.049509 2.833345 0.000000 4.043503 4.341580 2.732900 4.937029 5.634820 1.563420 3.557118 2.003959 2.719024 0.000000 3.652605 4.973201 2.855212 3.901715 4.487546 4.686376 5.312617 3.496320 1.558329 3.935026 0.000000 4.104042 3.286501 3.874521 4.477358 5.852503 2.590387 1.555449 4.154624 6.064526 4.078523 6.485608 0.000000 2.714894 3.312231 2.690164 1.880016 4.442055 3.808963 3.063412 3.424086 4.608512 4.557505 4.076381 3.874551 0.000000 3.306015 3.412275 2.943061 3.000360 5.267747 2.809084 2.336936 2.895003 4.876661 3.960725 4.818471 2.620302 1.528222 0.000000 2.566346 3.926852 2.745119 2.853037 2.451999 5.395424 5.009867 4.917190 3.300512 4.966243 2.284822 6.478334 4.059871 5.104821 0.000000 3.622508 5.032137 3.727805 3.314018 3.661917 6.214944 5.937423 5.298707 3.845535 5.846856 2.371067 7.296792 4.152103 5.438496 1.542815 0.000000 5.077296 5.638569 3.937934 6.171211 5.944796 4.029769 5.528026 3.991906 2.461306 2.510736 3.912654 6.355941 6.327952 6.161646 4.945188 5.940690 0.000000 3.673664 4.220547 2.744954 4.888128 4.425900 3.588901 4.437196 3.864270 2.347817 2.418973 3.409148 5.527329 5.369999 5.356858 3.781495 5.014292 1.561754 0.000000 3.722855 4.455620 2.805511 3.509790 5.582301 2.974305 3.727758 1.615452 3.444757 3.368825 3.364673 4.245209 2.109435 2.049556 4.485506 4.537343 5.204816 4.739591 0.000000 3.961246 4.971724 2.779016 4.093016 5.517342 3.383427 4.584931 1.644387 1.939240 2.938717 2.063683 5.348539 3.350717 3.561736 3.868754 3.948801 4.015395 3.809880 1.701109 0.000000 2.604777 3.129775 2.646407 3.901807 2.434569 4.619909 4.231224 5.100344 3.663064 4.071321 3.844938 5.668661 5.118395 5.487922 2.775394 4.308858 3.742766 2.223972 5.370661 4.807936 0.000000 3.679727 3.677385 3.564685 5.086865 3.650129 4.704022 4.480306 5.631274 4.464173 4.122812 5.059393 5.698409 6.130057 6.162998 4.308976 5.830747 3.627489 2.319635 6.224154 5.702864 1.545425 0.000000 1.454537 2.393302 2.303615 2.379145 0.962030 4.867537 3.866125 5.115853 4.097030 4.739485 3.645547 5.420054 3.976484 4.728285 1.864540 3.248663 5.050762 3.557112 4.825902 4.631460 1.800084 3.178050 0.000000 4.269437 4.460841 3.003042 4.962341 6.064266 0.974645 3.327245 1.542628 3.323986 0.977874 4.364381 3.542166 4.242050 3.391481 5.450728 6.191846 3.448332 3.355683 2.939755 2.945895 4.795387 4.900564 5.204970 0.000000 4.090967 5.278089 3.007974 4.426291 5.191866 4.239628 5.306252 2.848677 0.977648 3.352822 0.984664 6.310394 4.261985 4.724995 3.178010 3.326458 3.423170 3.256074 3.061127 1.456418 4.234850 5.230604 4.287068 3.749295 0.000000 3.321632 2.757229 2.951861 3.735912 5.188086 1.924437 0.977318 3.343079 5.141286 3.353514 5.523782 0.962391 3.132241 1.968366 5.588464 6.388575 5.618076 4.754741 3.407665 4.431498 4.941069 5.136398 4.663651 2.872261 5.362123 0.000000 3.400581 3.851532 3.042199 2.802644 5.270559 3.417561 3.129797 2.914936 4.674319 4.301237 4.365572 3.590507 0.972643 0.974038 4.765362 4.841108 6.310627 5.539480 1.585717 3.163413 5.640068 6.514368 4.721550 3.803516 4.335309 2.890462 0.000000 3.341343 4.752068 3.251841 3.420792 3.413704 5.731015 5.641504 4.905876 3.095108 5.186698 1.768873 7.031275 4.296939 5.397943 0.977184 0.962021 5.048099 4.132119 4.430204 3.600355 3.550792 5.038203 2.829882 5.648216 2.749819 6.103802 4.919067 0.000000 4.160139 4.764815 2.981105 5.227925 5.180688 3.303540 4.664270 3.272158 1.872310 1.868282 3.262096 5.576910 5.379512 5.252301 4.214079 5.232496 0.962585 0.990862 4.367454 3.291999 3.146229 3.271765 4.258818 2.820195 2.830413 4.786353 5.395009 4.379787 0.000000 4.201098 4.991828 3.038094 4.229609 5.985227 2.927569 4.254237 1.027503 2.839922 2.904294 3.075214 4.747604 3.067004 2.916141 4.638212 4.729293 4.551606 4.364498 1.016880 1.053626 5.383070 6.151066 5.136679 2.560924 2.501057 3.900501 2.591461 4.475515 3.814293 0.000000 3.398768 3.768137 3.139041 4.745868 3.399319 4.609995 4.595470 5.193113 3.662076 3.842701 4.194828 5.898720 5.771718 5.955659 3.549631 5.039509 3.111737 1.714784 5.741145 5.036173 0.981223 0.961989 2.771802 4.677646 4.407692 5.210032 6.175798 4.195906 2.705055 5.606895 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5112,-1.5454,-.0114;-.0125,-2.2951,-1.1112;.0674,-.2206,-.1329;-.0043,-2.1092,1.188;2.3435,-2.4043,.0157;-2.0221,.8231,-1.5264;-1.6164,-1.5555,-1.4636;-1.9199,1.7989,.2381;.8375,2.3816,.53;-.9214,1.9329,-1.4943;1.1992,1.5518,1.7985;-3.0682,-1.495,-2.0185;-1.67,-1.3364,1.5914;-2.7009,-.9741,.5231;2.2858,-.4312,1.4703;2.0948,-.2891,2.9946;1.2516,3.1606,-1.7677;1.4755,1.6242,-1.5987;-2.0456,.7342,1.4465;-.804,1.897,1.4419;2.4386,-.358,-1.2999;2.401,-.1134,-2.8254;1.9655,-1.52,-.0091;-1.8644,1.7586,-1.3031;.6047,2.2658,1.4725;-2.4521,-1.0501,-1.428;-2.4657,-.7948,1.4511;2.2893,.218,2.2006;.8865,2.3784,-1.3416;-1.824,1.7084,1.2571;2.539,.3361,-1.9862; 0.4981087 0.4753882 0.4093132 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 2.97D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00170509631 -1013.04417190747 -0.042466811162 -1013.04438698946 -0.000215081985 -1013.04471568105 -0.000328691586 -1013.04473257555 -0.000016894502 -1013.04473400402 -0.000001428471 -1013.04473412711 -0.000000123087 -1013.04473414438 -0.000000017271 -1013.04473414441 -0.000000000030 -1013.04473414 9 1.009731012411e+03 -4.668105654017e+03 1.512645189277e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT3183.900S Wed Mar 13 18:32:03 2024 -24.64425 -24.64046 -24.63578 -19.17459 -19.15948 -19.14810 -19.13965 -19.13783 -19.13528 -19.13439 -19.13312 -19.12919 -6.84595 -1.19566 -1.15191 -1.15055 -1.08119 -1.04708 -1.04069 -1.02874 -1.02737 -1.02505 -1.02075 -1.01331 -1.00940 -0.58241 -0.57997 -0.56990 -0.56662 -0.56089 -0.55256 -0.54926 -0.54434 -0.54298 -0.53889 -0.52551 -0.50000 -0.49444 -0.45409 -0.44190 -0.44101 -0.43559 -0.42530 -0.41545 -0.41307 -0.40596 -0.40277 -0.40085 -0.38929 -0.38628 -0.38209 -0.36829 -0.36491 -0.35413 -0.34643 -0.33669 -0.33498 -0.33358 -0.33266 -0.33143 -0.32466 -0.02262 -0.00288 0.00789 0.01223 0.03984 0.05249 0.06337 0.07562 0.08091 0.09833 0.10350 0.10699 0.11285 0.12607 0.12729 0.13234 0.13456 0.14898 0.15225 0.15278 0.15651 0.16162 0.16453 0.17362 0.17540 0.17937 0.18693 0.18900 0.19918 0.20786 0.20906 0.21503 0.21814 0.22409 0.22534 0.22955 0.23263 0.23757 0.24258 0.24642 0.24926 0.25222 0.25969 0.26615 0.27151 0.27393 0.27900 0.28300 0.28530 0.29043 0.30008 0.30534 0.31055 0.31867 0.32264 0.33159 0.33435 0.35288 0.35949 0.36991 0.37683 0.39066 0.40431 0.40752 0.41186 0.41683 0.42795 0.42956 0.43549 0.45336 0.45989 0.47397 0.48026 0.48487 0.49747 0.49925 0.50355 0.50494 0.51128 0.51452 0.52334 0.52590 0.52986 0.53521 0.54687 0.55295 0.55962 0.56176 0.57120 0.57312 0.57827 0.58707 0.59585 0.60006 0.61522 0.62310 0.63143 0.63369 0.64634 0.65402 0.66398 0.68260 0.69289 0.69831 0.70631 0.71813 0.72509 0.72757 0.74677 0.74839 0.76739 0.77535 0.79212 0.79932 0.80802 0.81487 0.82976 0.83429 0.83906 0.85196 0.85987 0.86475 0.88063 0.89272 0.89807 0.90143 0.90907 0.92558 0.92860 0.93359 0.94523 0.95350 0.96077 0.96126 0.97125 0.97683 0.98000 0.98598 0.98843 0.99289 0.99871 1.00701 1.01183 1.01638 1.01914 1.02692 1.03237 1.03692 1.04553 1.04862 1.06415 1.06768 1.07738 1.07989 1.09158 1.09603 1.09984 1.10581 1.11450 1.11680 1.12062 1.13823 1.14604 1.14977 1.16141 1.16982 1.17126 1.17926 1.19161 1.20389 1.21590 1.21732 1.22988 1.24608 1.25418 1.26623 1.27071 1.27228 1.28311 1.28462 1.29920 1.30861 1.31441 1.32224 1.32819 1.33657 1.33923 1.35370 1.35927 1.36310 1.36749 1.37542 1.38221 1.39123 1.39987 1.40339 1.41802 1.43363 1.43883 1.44737 1.46402 1.47468 1.48323 1.49055 1.50057 1.50331 1.52002 1.52329 1.53143 1.54302 1.55402 1.55828 1.56368 1.58045 1.58674 1.59534 1.61839 1.62535 1.62572 1.64292 1.64834 1.67047 1.68392 1.68772 1.70127 1.71170 1.72038 1.72283 1.73585 1.75788 1.77248 1.79044 1.79409 1.80729 1.82580 1.83460 1.84191 1.85480 1.86622 1.88868 1.90757 1.91368 1.94301 1.94701 1.96831 1.99064 2.01221 2.02850 2.04237 2.06064 2.07219 2.09663 2.11259 2.13779 2.15031 2.18813 2.21008 2.21564 2.22667 2.23684 2.25623 2.27237 2.29568 2.31527 2.32732 2.36746 2.39508 2.41972 2.53515 2.56400 2.60111 2.67099 2.71934 2.73138 2.74558 2.75362 2.75900 2.76282 2.78087 2.79471 2.81615 2.82347 2.83236 2.85509 2.86956 2.88435 2.91741 2.93647 2.95518 2.98990 3.01250 3.01718 3.03571 3.05787 3.11881 3.13150 3.16693 3.17265 3.20612 3.21967 3.23402 3.24041 3.24920 3.27033 3.27847 3.29060 3.29653 3.33393 3.33781 3.34700 3.37114 3.37341 3.37972 3.38895 3.40750 3.41395 3.41852 3.44241 3.45309 3.45601 3.46698 3.47153 3.48341 3.49281 3.49942 3.50353 3.51386 3.52280 3.53441 3.53833 3.54630 3.57213 3.57599 3.57809 3.58683 3.60647 3.64000 3.65784 3.68927 3.74908 3.78637 3.81801 3.84623 3.87051 3.88055 3.90230 3.91494 3.95323 3.98857 4.00467 4.01435 4.01949 4.04200 4.05719 4.06212 4.08067 4.09885 4.14028 4.14701 4.15734 4.16730 4.18685 4.19540 4.20479 4.23924 4.27248 4.27794 4.28713 4.29442 4.31342 4.33882 4.34605 4.36204 4.38205 4.39670 4.40705 4.42945 4.61224 4.63116 4.63895 4.64401 4.65464 4.66627 4.69129 4.69516 4.70801 4.71249 4.71518 4.72760 4.73912 4.77219 4.77872 4.79582 4.80884 4.81834 4.84339 4.84697 4.85584 4.87111 4.88441 4.88724 4.90516 4.91442 4.93549 4.94387 4.95660 4.99495 5.00391 5.00498 5.03267 5.04255 5.07143 5.07928 5.09539 5.10578 5.10814 5.11732 5.12522 5.13721 5.14721 5.16405 5.17756 5.18522 5.20229 5.20665 5.21666 5.24138 5.24913 5.25883 5.26759 5.27477 5.28736 5.29541 5.30732 5.30977 5.32165 5.33205 5.34937 5.36159 5.37593 5.38642 5.39427 5.40087 5.40231 5.42557 5.42956 5.43218 5.44367 5.44720 5.45406 5.46056 5.48115 5.50597 5.51671 5.52544 5.53552 5.54949 5.55384 5.56708 5.57187 5.58124 5.58750 5.59237 5.59631 5.59902 5.61504 5.61837 5.62258 5.65489 5.66082 5.69086 5.71266 5.73381 5.73949 5.75148 5.75544 5.76914 5.79294 5.82230 5.83593 5.88202 5.89835 5.91263 5.92047 5.93366 5.96272 6.18603 6.45203 6.49827 6.52185 6.57655 6.59914 6.64987 6.66006 6.66105 6.67318 6.68184 6.68584 6.71602 6.74255 6.75455 6.77778 6.78607 6.82785 6.87678 6.88709 6.94657 6.95039 6.96264 6.98459 6.98592 6.99641 7.00694 7.01040 7.01823 7.03081 7.03634 7.05400 7.06356 7.07972 7.08964 7.11930 7.13350 7.15312 7.15679 7.17292 7.25664 7.34535 7.37974 7.40620 7.46212 7.49561 7.67929 8.06171 8.10253 14.34622 14.36632 14.37186 14.37645 14.38764 14.39401 14.40408 14.40673 14.40933 14.41413 14.41607 14.42277 14.42651 14.42991 14.43528 14.43775 14.43956 14.45232 14.46351 14.46878 14.47979 14.48286 14.48970 14.49286 14.50713 14.53210 14.60754 14.64940 14.66109 14.66573 14.67578 14.67643 14.68774 14.69477 14.72065 14.81407 14.89659 14.98520 15.04970 15.05238 15.05455 15.06157 15.06874 15.07897 15.08187 16.06215 19.36014 19.36467 19.38428 19.39164 19.40035 19.41738 19.44840 19.46878 19.49800 19.51501 19.52293 19.54253 19.61283 19.65952 19.73698 49.99828 50.01006 50.01292 50.02894 50.04401 50.05325 50.07014 50.10410 50.17221 67.00347 67.08751 67.09174 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.247527 -0.471227 -0.339318 -0.450908 0.247993 0.359462 0.301463 0.577730 0.383277 0.382231 0.483465 0.271320 0.283794 0.317255 0.391118 0.231857 0.266730 0.514204 0.573767 0.685439 0.429887 0.233207 -0.983372 -0.744806 -0.861124 -0.617985 -0.632463 -0.652641 -0.776504 -0.967422 -0.683956 -0.00000 0.6505 -1.3366 -3.1610 3.4930 -80.8166 -80.3671 -71.5240 1.0289 3.3040 -2.7353 -3.2473 -2.7979 6.0452 1.0289 3.3040 -2.7353 -24.6225 3.9229 -15.8729 24.8084 -43.1174 -31.1389 14.6650 -14.7817 -28.2090 -26.7336 -1564.3505 -1255.6796 -819.5689 3.5215 83.1963 32.7884 -81.7018 19.3008 -12.1869 -419.7569 -395.5531 -387.8525 40.3570 -17.2282 19.0696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES23 LAMSABHI 13-Mar-2024 0 Single Point 9-agua-BF3/ CONF26 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0447341 RMSD=8.617e-09 Dipole=1.3070129,0.3117209,0.2883845 Quadrupole=0.1071534,2.4363834,-2.5435368,3.9211823,-2.0444006,-0.4111766 PG=C01 [X(B1F3H18O9)] 0 0.9165789109 -1.2267885603 0.3560719643 0 2.2459609113 -1.1037018616 -0.1570948404 0 0.2082496396 -0.0631978073 0.0226237334 0 0.3069883524 -2.3480476639 -0.2711901396 0 1.4155977862 -2.0992273725 2.1126793982 0 0.6822664322 1.8065211003 -1.8947584612 0 2.0776076762 -0.1508723693 -1.6761549744 0 -1.3120844856 1.5009002025 -1.8232166054 0 -1.9001663624 1.518476351 0.9483705507 0 -0.0185072012 2.5580741248 -0.7164682627 0 -2.4034533238 0.0603717231 1.1697829581 0 2.4826095148 0.372867633 -3.0836679686 0 -0.4817402872 -1.8202246179 -1.8940800558 0 0.1473406864 -0.7880423345 -2.8291301163 0 -0.9385944294 -1.4136392273 2.1194630948 0 -2.23534633 -2.2048496547 1.8498338099 0 -0.5490077797 3.4838995467 1.5562420784 0 0.2502080699 2.1455477406 1.6518735588 0 -1.6246937984 -0.0594237309 -2.1013342108 0 -2.328525748 0.7425104941 -0.7764594369 0 1.2168564281 0.3048391752 2.4414522567 0 2.2797059986 1.4244569447 2.5131927396 0 0.8981524891 -1.3486836102 1.8053755636 0 -0.0637333566 2.3957336503 -1.679711489 0 -2.5780380353 0.8794310321 0.6518791638 0 1.7428318138 0.307861219 -2.4715408481 0 -0.698806265 -1.2303246667 -2.6363304459 0 -1.9131371433 -1.342506827 2.1291744295 0 -0.4118445941 2.6431883239 1.1079547884 0 -2.0664217878 0.803800516 -1.7951220867 0 1.3399512182 1.2588565269 2.6350948535