Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization acidity/ CONF131 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4576,-.9562,1.1756;-1.3746,-.6271,2.1875;.3644,.1616,.9371;.3526,-2.0141,1.6626;-1.1053,-1.3146,-.063;-1.5454,-2.1692,-.0088;3.5043,-2.8843,1.3968;-1.6709,2.6403,.5966;2.8132,.5611,-1.0979;-.2299,2.7387,-.527;-.6645,2.366,-1.3283;3.5442,.0842,.4195;3.4096,-.8863,.4602;.1943,1.9721,-.1251;2.8905,.4323,1.0342;-2.4613,2.4475,1.1407;-2.1424,1.8271,1.8039;3.024,-2.6138,.6076;2.1109,-2.5165,.9095;2.3905,.8531,-1.9358;1.9239,1.6606,-1.6983;-3.2831,.5001,-.7123;-2.6279,-.1827,-.4944;-3.1069,1.1982,-.0517;-1.5033,1.5329,-2.629;-2.2226,1.2098,-2.0511;-.9052,.7585,-2.6948;.1728,-.6765,-2.526;.9862,-.1913,-2.2737;-.212,-.9767,-1.6855; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229262/Gau-8120.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229262/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization acidity/ CONF131 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 20 20 22 22 22 25 25 27 28 28 2 3 4 5 19 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 21 29 23 24 26 26 27 28 29 30 1.4047 1.4079 1.4187 1.443 1.9776 0.9627 1.9457 1.8826 0.9627 1.8299 0.9788 1.7505 0.9829 0.9849 0.9639 1.7576 0.9806 0.9624 1.7761 0.9625 1.8438 0.9666 0.9624 1.7824 0.971 0.9771 1.8495 0.9776 0.9807 1.8027 0.9801 0.972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 6 6 23 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 27 27 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 19 6 23 30 23 30 30 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 108.4956 107.4723 112.5534 108.4655 108.2912 111.4539 124.5059 112.1657 113.3918 118.8302 99.8528 115.1367 94.3498 97.5689 92.7393 103.4405 104.3797 99.8789 103.7796 104.0312 93.2504 97.1692 103.4765 104.0941 97.6508 104.3187 109.0502 99.0004 103.2385 92.6036 96.4262 94.0323 97.6346 103.1394 97.261 95.1684 105.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 10 12 4 5 16 22 25 20 5 10 12 10 12 4 5 16 22 25 20 5 8 9 11 13 19 23 24 26 27 29 30 8 9 11 13 19 23 24 26 27 29 30 16 20 25 18 18 22 22 25 28 28 28 16 20 25 18 18 22 22 25 28 28 28 1 1 1 1 9 8 1 3 2 1 7 1 1 1 1 9 8 1 3 2 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 173.1645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4997 173.1211 174.9819 174.136 171.6745 172.2037 167.5905 170.8746 183.7352 186.3255 185.7707 178.2419 177.8044 181.5651 171.5142 175.6455 186.4475 179.3863 181.5178 174.0129 186.2254 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 30 30 1 1 6 6 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 9 9 21 21 23 23 24 24 11 11 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 22 22 22 22 25 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 18 18 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 25 25 25 25 28 28 28 28 19 19 19 6 23 30 6 23 30 6 23 30 7 13 24 26 24 26 24 26 27 29 27 29 27 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 27 30 27 30 11 27 11 27 29 30 29 30 -161.2103 -44.0979 75.0288 -71.186 40.9957 150.4123 168.8762 -78.9421 30.4744 49.6458 161.8275 -88.756 143.6096 39.4153 11.2746 107.5231 131.9098 -131.8417 -111.4647 -15.2162 -100.2412 -2.8595 119.7591 -142.8592 17.8235 115.2052 117.0852 20.1914 13.4729 -83.4209 -14.8422 -118.3123 78.7808 -24.6894 174.4568 -79.4752 -82.3977 23.6702 137.613 32.9917 30.5599 -74.0615 73.4231 -19.57 -30.7248 -123.7179 126.3996 29.8655 17.8471 -78.687 -81.0648 16.4168 22.1449 119.6265 -33.3187 72.0721 -127.9836 -22.5927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1056.2155812491 30 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= 388 RedAO= T EigKep= 1.65D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 38 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00190 0.00232 0.00385 0.00469 0.00526 0.00573 0.00614 0.00719 0.00811 0.00848 0.00883 0.00997 0.01160 0.01494 0.01737 0.01819 0.02327 0.02522 0.02999 0.03129 0.03225 0.03727 0.03972 0.04259 0.04547 0.04642 0.04859 0.05140 0.05225 0.05390 0.05459 0.05630 0.05820 0.05973 0.06041 0.06158 0.06315 0.06417 0.06554 0.06667 0.06842 0.06873 0.07181 0.07735 0.07805 0.07950 0.07996 0.08265 0.08331 0.08634 0.09002 0.09429 0.09618 0.10063 0.10248 0.12404 0.14708 0.17821 0.20838 0.23066 0.27985 0.34370 0.40018 0.43934 0.44696 0.45697 0.48717 0.49509 0.49626 0.50617 0.50863 0.51148 0.51260 0.51858 0.53173 0.54195 0.54732 0.54891 0.55067 0.55576 0.55874 0.60914 0.84601 -1.25543542e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.69037 2.71211 2.69296 2.71614 3.58034 1.82347 3.53547 3.50990 1.82439 3.73028 1.84393 3.44567 1.85522 1.85747 1.83530 3.45743 1.85038 1.83293 3.51885 1.83300 3.62661 1.83688 1.83469 3.48274 1.84934 1.84603 3.49424 1.85268 1.85348 3.49842 1.85220 1.84785 1.86482 1.88578 1.97040 1.88605 1.89795 1.95502 2.01056 1.94705 1.97899 2.11510 1.78678 1.93401 1.65639 1.66522 1.41896 1.82531 1.91494 1.60037 1.78884 1.81592 1.62523 1.56203 1.95357 1.82894 1.65195 1.82157 1.68805 1.66082 1.79411 1.61274 1.72152 1.62715 1.61763 1.80303 1.65308 1.64276 1.83335 2.90323 2.99489 3.03866 2.86639 2.95328 3.01567 2.85193 2.90308 2.92414 3.10015 3.28307 3.25313 3.12156 3.14999 3.19353 3.07921 3.09868 3.25515 3.10801 3.22987 3.01680 3.11378 -3.13883 -1.12702 0.96327 -1.44574 0.56062 2.51113 2.77109 -1.50573 0.44479 0.68778 2.69414 -1.63853 2.95561 0.99675 0.22788 1.95072 2.34200 -2.21835 -1.97187 -0.24903 -1.80231 -0.14854 2.10728 -2.52214 0.29018 1.94394 1.88871 0.33474 0.07004 -1.48393 -0.32784 -2.13193 1.10234 -0.70175 2.66442 -1.77065 -2.00340 -0.15529 2.22432 0.55140 0.42889 -1.24403 1.30673 -0.30892 -0.51031 -2.12596 2.40075 0.75485 0.56987 -1.07603 -1.25987 0.35062 0.53213 2.14262 -0.67339 1.16069 -2.28809 -0.45402 0.00003 0.00005 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -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 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00004 0.00008 -0.00001 -0.00026 0.00000 0.00016 0.00018 -0.00000 0.00031 -0.00002 -0.00020 0.00002 0.00002 -0.00000 -0.00026 -0.00001 0.00001 0.00023 0.00000 0.00029 0.00001 -0.00002 -0.00011 -0.00001 -0.00001 0.00008 -0.00000 0.00001 -0.00025 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00004 0.00015 -0.00006 -0.00001 0.00008 -0.00002 -0.00004 0.00005 0.00010 0.00007 0.00002 0.00016 -0.00016 -0.00002 -0.00002 -0.00010 -0.00012 0.00002 0.00002 -0.00006 0.00002 0.00028 0.00001 0.00001 0.00005 0.00004 -0.00007 -0.00003 0.00000 -0.00000 0.00007 -0.00004 -0.00021 -0.00003 0.00003 -0.00006 0.00002 -0.00005 0.00000 0.00009 0.00003 -0.00014 0.00009 -0.00007 0.00004 -0.00012 -0.00010 0.00048 -0.00017 0.00006 -0.00005 0.00001 0.00006 0.00012 0.00026 0.00027 0.00026 -0.00009 -0.00016 -0.00004 -0.00014 -0.00020 -0.00009 -0.00011 -0.00018 -0.00006 -0.00005 -0.00012 -0.00008 -0.00005 -0.00013 -0.00010 -0.00017 -0.00014 0.00007 0.00007 0.00009 0.00008 0.00010 0.00010 -0.00005 0.00007 -0.00004 0.00008 -0.00019 -0.00019 -0.00010 -0.00010 -0.00005 -0.00005 -0.00024 -0.00024 -0.00007 -0.00013 -0.00000 -0.00007 0.00014 0.00009 0.00014 0.00010 0.00000 -0.00007 -0.00003 -0.00011 0.00012 0.00009 0.00014 0.00011 -0.00003 -0.00006 0.00005 0.00001 0.00009 0.00017 -0.00011 -0.00015 -0.00027 -0.00001 0.00035 -0.00004 -0.00000 0.00015 -0.00001 -0.00031 0.00002 -0.00002 0.00000 0.00008 0.00001 -0.00001 -0.00031 -0.00001 0.00020 -0.00000 0.00002 -0.00036 -0.00004 -0.00002 0.00004 -0.00000 0.00002 0.00004 0.00003 -0.00001 -0.00009 -0.00005 0.00004 -0.00003 0.00001 0.00010 0.00026 0.00020 -0.00007 0.00004 -0.00005 -0.00016 -0.00002 -0.00010 -0.00004 0.00000 0.00013 0.00002 0.00007 0.00001 0.00001 -0.00013 -0.00000 0.00002 -0.00011 0.00001 0.00000 0.00002 0.00005 0.00000 0.00007 0.00024 0.00012 0.00004 0.00028 -0.00001 0.00002 0.00001 0.00008 -0.00005 -0.00017 0.00001 -0.00001 -0.00013 -0.00012 -0.00017 -0.00007 -0.00015 -0.00010 0.00005 0.00008 0.00035 0.00006 -0.00008 0.00002 0.00024 0.00003 0.00004 0.00003 -0.00020 -0.00034 -0.00028 -0.00008 -0.00005 -0.00011 -0.00001 0.00002 -0.00004 -0.00003 -0.00001 -0.00006 -0.00001 0.00002 0.00009 0.00016 0.00029 0.00035 0.00009 0.00015 -0.00004 0.00028 -0.00017 0.00015 -0.00011 0.00021 -0.00024 -0.00012 -0.00026 -0.00014 0.00005 -0.00000 -0.00000 -0.00006 0.00025 0.00016 0.00025 0.00017 0.00016 0.00013 0.00007 0.00004 0.00017 0.00017 0.00015 0.00015 0.00006 -0.00000 0.00005 -0.00001 -0.00012 0.00000 -0.00007 0.00006 0.00020 0.00022 -0.00005 -0.00003 0.00006 0.00013 -0.00003 -0.00016 -0.00053 -0.00001 0.00051 0.00014 -0.00000 0.00046 -0.00003 -0.00052 0.00004 -0.00001 -0.00000 -0.00018 -0.00000 -0.00000 -0.00008 -0.00001 0.00048 0.00000 -0.00001 -0.00046 -0.00005 -0.00003 0.00012 -0.00001 0.00003 -0.00021 0.00003 -0.00002 -0.00007 -0.00006 0.00008 -0.00004 0.00003 0.00005 0.00041 0.00015 -0.00008 0.00012 -0.00007 -0.00021 0.00003 0.00000 0.00003 0.00002 0.00029 -0.00015 0.00005 -0.00000 -0.00009 -0.00025 0.00001 0.00004 -0.00017 0.00003 0.00029 0.00003 0.00006 0.00005 0.00011 0.00018 0.00009 0.00004 0.00028 0.00006 -0.00002 -0.00020 0.00005 -0.00002 -0.00023 0.00003 -0.00006 -0.00012 -0.00002 -0.00014 -0.00022 -0.00006 -0.00016 0.00009 -0.00004 0.00026 0.00053 -0.00025 0.00009 0.00019 0.00005 0.00009 0.00015 0.00007 -0.00007 -0.00003 -0.00017 -0.00021 -0.00015 -0.00014 -0.00019 -0.00012 -0.00014 -0.00019 -0.00012 -0.00007 -0.00010 0.00001 0.00011 0.00016 0.00025 -0.00008 0.00001 0.00003 0.00035 -0.00008 0.00023 -0.00000 0.00031 -0.00029 -0.00005 -0.00030 -0.00006 -0.00013 -0.00019 -0.00010 -0.00016 0.00019 0.00011 0.00001 -0.00008 0.00009 -0.00000 0.00006 -0.00003 0.00031 0.00026 0.00030 0.00025 0.00007 -0.00008 0.00002 -0.00012 -0.00000 0.00009 0.00007 0.00016 0.00017 0.00016 -0.00001 -0.00002 2.69043 2.71224 2.69293 2.71599 3.57981 1.82346 3.53598 3.51003 1.82439 3.73074 1.84390 3.44516 1.85525 1.85747 1.83530 3.45725 1.85038 1.83293 3.51877 1.83299 3.62709 1.83688 1.83468 3.48227 1.84929 1.84600 3.49436 1.85267 1.85351 3.49821 1.85224 1.84784 1.86474 1.88573 1.97047 1.88601 1.89798 1.95507 2.01097 1.94720 1.97891 2.11522 1.78671 1.93380 1.65642 1.66523 1.41900 1.82533 1.91523 1.60022 1.78889 1.81592 1.62514 1.56178 1.95358 1.82898 1.65178 1.82160 1.68834 1.66085 1.79417 1.61279 1.72163 1.62732 1.61772 1.80308 1.65336 1.64282 1.83333 2.90303 2.99493 3.03864 2.86616 2.95330 3.01561 2.85181 2.90306 2.92400 3.09994 3.28301 3.25297 3.12165 3.14995 3.19379 3.07974 3.09843 3.25524 3.10820 3.22992 3.01689 3.11393 -3.13877 -1.12709 0.96325 -1.44591 0.56041 2.51099 2.77095 -1.50591 0.44466 0.68764 2.69396 -1.63865 2.95554 0.99665 0.22790 1.95083 2.34216 -2.21810 -1.97195 -0.24902 -1.80228 -0.14820 2.10720 -2.52191 0.29017 1.94425 1.88842 0.33469 0.06974 -1.48398 -0.32797 -2.13211 1.10223 -0.70191 2.66462 -1.77054 -2.00339 -0.15536 2.22441 0.55140 0.42896 -1.24405 1.30704 -0.30866 -0.51002 -2.12571 2.40081 0.75477 0.56989 -1.07616 -1.25987 0.35071 0.53220 2.14278 -0.67321 1.16085 -2.28809 -0.45403 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.001136 0.000372 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.208975e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 20 20 22 22 22 25 25 27 28 28 2 3 4 5 19 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 21 29 23 24 26 26 27 28 29 30 1.4237 1.4352 1.4251 1.4373 1.8946 0.9649 1.8709 1.8574 0.9654 1.974 0.9758 1.8234 0.9817 0.9829 0.9712 1.8296 0.9792 0.9699 1.8621 0.97 1.9191 0.972 0.9709 1.843 0.9786 0.9769 1.8491 0.9804 0.9808 1.8513 0.9801 0.9778 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 2 2 2 3 3 4 1 1 1 1 6 6 23 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 27 27 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 19 6 23 30 23 30 30 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 106.8461 108.0474 112.8953 108.0626 108.7443 112.0142 115.1966 111.5577 113.388 121.1861 102.3752 110.8105 94.9042 95.4102 81.3006 104.5826 109.718 91.6945 102.493 104.0447 93.1186 89.4979 111.9311 104.7906 94.6498 104.3685 96.718 95.1581 102.7948 92.4034 98.6359 93.2285 92.6833 103.3062 94.7146 94.123 105.0432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 12 10 12 4 5 16 22 25 20 5 10 12 10 12 4 5 16 22 25 20 8 9 11 13 19 23 24 26 27 29 30 8 9 11 13 19 23 24 26 27 29 16 20 25 18 18 22 22 25 28 28 28 16 20 25 18 18 22 22 25 28 28 1 1 1 1 9 8 1 3 2 1 7 1 1 1 1 9 8 1 3 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.3429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.5943 174.1024 164.232 169.2103 172.7854 163.4038 166.3343 167.5409 177.6258 188.1062 186.3907 178.8521 180.4811 182.976 176.4256 177.5415 186.5065 178.0757 185.0578 172.8498 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 30 30 1 1 6 6 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 9 9 21 21 23 23 24 24 11 11 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 22 22 22 22 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 18 18 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 25 25 25 25 28 28 28 19 19 19 6 23 30 6 23 30 6 23 30 7 13 24 26 24 26 24 26 27 29 27 29 27 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 27 30 27 30 11 27 11 27 29 30 29 -179.842 -64.5735 55.1914 -82.835 32.1211 143.8773 158.772 -86.2719 25.4843 39.4069 154.3631 -93.8807 169.3437 57.1097 13.0568 111.768 134.1868 -127.102 -112.9796 -14.2684 -103.2646 -8.5108 120.7383 -144.5079 16.6259 111.3797 108.2152 19.1794 4.0131 -85.0227 -18.7838 -122.1504 63.1592 -40.2074 152.6602 -101.4507 -114.7864 -8.8973 127.4443 31.593 24.5739 -71.2774 74.8702 -17.6997 -29.2387 -121.8086 137.5526 43.2495 32.651 -61.6521 -72.1851 20.089 30.4887 122.7628 -38.5822 66.5024 -131.0977 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0320553057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4576,-.9562,1.1756;-1.3746,-.6271,2.1875;.3644,.1616,.9371;.3526,-2.0141,1.6626;-1.1053,-1.3146,-.063;-1.5454,-2.1692,-.0088;3.5043,-2.8844,1.3968;-1.6709,2.6403,.5966;2.8132,.5611,-1.0979;-.2299,2.7387,-.527;-.6645,2.3659,-1.3283;3.5441,.0842,.4195;3.4096,-.8863,.4602;.1943,1.9721,-.1251;2.8905,.4323,1.0342;-2.4613,2.4475,1.1408;-2.1424,1.8271,1.8039;3.024,-2.6138,.6076;2.1109,-2.5165,.9095;2.3905,.8531,-1.9358;1.9239,1.6606,-1.6983;-3.2831,.5001,-.7123;-2.6279,-.1827,-.4944;-3.1069,1.1982,-.0517;-1.5033,1.5329,-2.629;-2.2226,1.2098,-2.0511;-.9052,.7585,-2.6948;.1728,-.6765,-2.526;.9862,-.1913,-2.2737;-.212,-.9767,-1.6855; 0.000000 1.404655 0.000000 1.407906 2.282539 0.000000 1.418733 2.276518 2.293539 0.000000 1.442970 2.368546 2.310749 2.364846 0.000000 2.014267 2.688959 3.158254 2.533764 0.962735 0.000000 4.411751 5.433612 4.398661 3.280408 5.083622 5.290219 0.000000 3.839597 3.646262 3.225309 5.186037 4.049310 4.849074 7.612206 0.000000 4.262560 5.453772 3.208929 4.506292 4.465843 5.257172 4.309604 5.225102 0.000000 4.074659 4.472967 3.022893 5.265221 4.172647 5.107450 7.018823 1.829904 3.785257 0.000000 4.165240 4.671593 3.324135 5.400474 3.916876 4.804614 7.236802 2.189384 3.924923 0.984918 0.000000 4.203358 5.275037 3.222490 4.016710 4.879196 5.582500 3.125557 5.810514 1.750519 4.710146 5.096493 0.000000 3.933394 5.093011 3.255498 3.473086 4.565173 5.139749 2.208691 6.186034 2.208764 5.230756 5.511295 0.980649 0.000000 3.269777 3.816434 2.105887 4.371534 3.534833 4.493291 6.071015 2.108629 3.129841 0.963933 1.529894 3.883576 4.341759 0.000000 3.627398 4.543558 2.542419 3.580596 4.496906 5.247169 3.392407 5.086636 2.137451 4.182570 4.686072 0.962435 1.528909 3.314311 0.000000 3.949857 3.424927 3.640290 5.300633 4.176335 4.844999 8.005207 0.978802 6.032468 2.800950 3.054749 6.493935 6.785626 2.980030 5.719697 0.000000 3.313581 2.599961 3.131981 4.582547 3.798856 4.428536 7.365373 1.530128 5.880564 3.149852 3.505035 6.106635 6.323924 3.033470 5.279042 0.962503 0.000000 3.897644 5.078419 3.858057 2.934058 4.380411 4.632113 0.962693 7.046130 3.610170 6.365839 6.492349 2.754116 1.776116 5.438195 3.078717 7.482615 6.916916 0.000000 3.017067 4.165545 3.197419 1.977636 3.568487 3.785799 1.521285 6.402619 3.741018 5.929617 6.045642 3.009695 2.132147 4.989131 3.052718 6.752820 6.144704 0.966606 0.000000 4.589793 5.776568 3.582813 5.032119 4.519574 5.323386 5.129852 5.109055 0.982852 3.522344 3.462800 2.733068 3.131317 3.058491 3.041121 5.962189 5.956612 4.346194 4.419117 0.000000 4.558303 5.586837 3.409357 5.221819 4.549881 5.436618 5.721320 4.375946 1.536242 2.678269 2.708190 3.097602 3.654175 2.358722 3.147970 5.282936 5.369126 4.979682 4.927862 0.962383 0.000000 3.697050 3.649864 4.017359 5.017930 2.908212 3.261829 7.872185 2.982058 6.108744 3.790434 3.273762 6.932869 6.934559 3.821433 6.416249 2.810919 3.064783 7.156610 6.389469 5.814705 5.425032 0.000000 2.845588 2.993428 3.334922 4.109775 1.945727 2.313827 6.962736 3.174184 5.524775 3.779677 3.323528 6.245052 6.152834 3.569882 5.759176 3.101488 3.091389 6.250465 5.465725 5.323054 5.056248 0.971041 0.000000 3.628557 3.368457 3.755315 5.022547 3.212634 3.712036 7.904022 2.135930 6.045514 3.297938 2.993130 6.760153 6.860876 3.391495 6.142908 1.843771 2.183770 7.249380 6.476781 5.821569 5.313571 0.977089 1.527149 0.000000 4.665256 5.280279 4.252767 5.868908 3.853764 4.535757 7.797174 3.414530 4.681962 2.737539 1.757620 6.071988 6.287489 3.056873 5.825525 3.995684 4.488392 6.940258 6.479365 4.013014 3.553599 2.812159 2.960560 3.053928 0.000000 4.268345 4.696744 4.089122 5.551340 3.402045 4.005919 7.838887 3.059602 5.166117 2.937945 2.070433 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1.553825 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3559,-1.5888,-.0342;-.5673,-2.566,.4345;.4726,-.5982,.9976;1.6251,-2.2184,-.1879;-.0767,-.9461,-1.2448;.14,-1.4735,-2.0233;4.5267,-.835,-.9032;-2.5258,-.2592,1.6462;1.7362,2.3221,.9592;-1.4416,1.3872,1.5437;-1.8086,1.6863,.6823;2.8377,.9268,1.3647;3.2591,.5902,.5474;-.7541,.7436,1.3064;2.084,.3262,1.4747;-2.9216,-1.1378,1.4927;-2.1596,-1.7123,1.3192;3.6717,-.3932,-.9791;3.0163,-1.0894,-.8038;1.0452,2.972,.7062;.2419,2.6545,1.1495;-2.9028,-.6396,-1.3284;-1.9359,-.7833,-1.3757;-3.106,-.8409,-.3944;-2.3907,2.1048,-1.001;-2.7018,1.1926,-1.1802;-1.4799,2.1084,-1.365;.3057,1.8102,-1.7521;.6373,2.2274,-.9295;.2623,.854,-1.5521; 0.5401422 0.4205552 0.3260825 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.52D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 2.54319827e+00 -2.07300745e+00 6.41478400e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001732603 -0.001718025 -0.006386309 -0.007807744 0.003243190 0.007497740 0.006225310 0.008944649 -0.002782874 0.007164295 -0.007921286 0.002466292 -0.002210492 0.001286585 -0.004882462 -0.000221299 -0.001511820 0.000617325 0.002237791 -0.001710783 0.002299502 0.002451103 0.001056333 -0.002057661 0.001480667 -0.000581186 0.001741060 -0.000412725 0.003097715 0.000305865 -0.000129651 0.000030204 -0.001582730 0.002604882 0.001149152 -0.001665719 -0.000064619 -0.002474216 0.000046370 0.002216712 -0.004338260 0.002775480 -0.002747705 0.001832840 0.002638264 -0.003170209 0.001385334 -0.000363510 0.001074527 -0.002874056 0.003258809 0.001416899 0.000326714 -0.002545158 -0.005914589 0.000883222 0.001252827 0.000256618 -0.001411629 -0.002926001 -0.001936679 0.003783956 0.000429539 -0.003225598 0.000779954 -0.002456011 0.004267730 -0.003955091 0.001316207 -0.000142791 0.001990289 0.001573565 -0.000304248 0.002153433 -0.001850263 -0.002482773 -0.000566033 0.000999017 0.001367018 -0.001570371 -0.000875315 -0.000259911 -0.000354041 -0.003747618 0.002319984 0.000544640 -0.000057667 -0.002319901 -0.001501413 0.004961433 0.008944649 0.002985083 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.59411956990 -1012.59412168810 -0.000002118191 -1012.59412167115 0.000000016946 -1012.59412172455 -0.000000053399 -1012.59412172529 -0.000000000738 -1012.59412172531 -0.000000000028 -1012.59412173 6 1.009315989698e+03 -4.575116236248e+03 1.473474655374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT59830S Tue Aug 1 19:58:56 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.016879 -0.475486 -0.490796 -0.479143 -0.809789 0.320344 0.320079 0.389368 0.431692 -0.741370 0.415996 -0.720247 0.414560 0.330332 0.309376 -0.709227 0.309485 -0.672819 0.343019 -0.752392 0.298480 -0.781257 0.382217 0.390415 -0.811776 0.381508 0.399669 -0.823874 0.431498 0.383261 -1.00000 -24.65236 -24.64687 -24.64197 -19.12950 -19.12123 -19.12034 -19.11842 -19.11805 -19.11675 -19.11306 -19.10987 -19.10981 -6.85731 -1.20138 -1.16037 -1.15390 -1.02072 -1.01897 -1.01186 -1.01131 -1.00580 -1.00080 -0.99922 -0.99473 -0.98501 -0.58043 -0.54354 -0.53396 -0.53016 -0.52710 -0.52544 -0.52090 -0.51861 -0.51659 -0.51501 -0.50063 -0.49459 -0.43951 -0.42939 -0.42127 -0.41314 -0.41228 -0.40849 -0.40365 -0.40137 -0.39812 -0.39307 -0.39150 -0.38445 -0.38040 -0.37223 -0.35611 -0.32663 -0.32257 -0.32022 -0.31913 -0.31712 -0.31668 -0.31363 -0.31160 -0.30752 -0.00425 0.02174 0.02801 0.03158 0.06741 0.07289 0.08004 0.08287 0.09226 0.11075 0.11837 0.12284 0.12869 0.13386 0.13580 0.14298 0.14365 0.15296 0.16208 0.17128 0.17715 0.17847 0.17933 0.18098 0.19273 0.19699 0.19945 0.20565 0.20916 0.21249 0.22257 0.22676 0.23123 0.23851 0.24032 0.24493 0.24654 0.25003 0.25504 0.25651 0.26578 0.27031 0.27629 0.27763 0.27818 0.28189 0.28581 0.28931 0.29985 0.30919 0.31303 0.32250 0.33125 0.34365 0.35168 0.35814 0.37310 0.38121 0.38846 0.39418 0.40621 0.41549 0.43040 0.45550 0.46160 0.47816 0.49334 0.49843 0.50602 0.51486 0.51792 0.52021 0.53773 0.53995 0.54569 0.54956 0.56204 0.57071 0.57678 0.58908 0.59328 0.59899 0.60462 0.60805 0.63219 0.64568 0.66165 0.67374 0.67501 0.68242 0.69467 0.72659 0.72838 0.78942 0.94029 0.95985 0.96444 0.97202 0.98232 0.98867 0.99131 1.00122 1.00588 1.01608 1.01801 1.02941 1.04054 1.04283 1.05273 1.05819 1.06642 1.07335 1.08382 1.09358 1.09923 1.10858 1.12033 1.12791 1.13123 1.15092 1.16759 1.19089 1.20515 1.23675 1.25947 1.26387 1.27120 1.27760 1.29828 1.30368 1.31908 1.32962 1.33686 1.34538 1.35225 1.35922 1.36256 1.36682 1.37639 1.38840 1.39984 1.41122 1.41314 1.42303 1.43301 1.43851 1.44910 1.45183 1.45737 1.47123 1.48446 1.48929 1.49523 1.51238 1.51986 1.52539 1.54525 1.54897 1.56302 1.57838 1.60215 1.60872 1.62791 1.64053 1.65101 1.66579 1.67820 1.68716 1.69849 1.72298 1.73335 1.75162 1.75779 1.77718 1.80236 1.81731 1.82782 1.85865 1.96343 2.03127 2.04945 2.09171 2.10896 2.14346 2.16697 2.18212 2.22306 2.23058 2.24566 2.26202 2.28137 2.30824 2.32690 2.34305 2.35170 2.37588 2.40373 2.40897 2.42049 2.45635 2.48279 2.56301 2.63753 2.64836 2.68588 2.69027 2.70068 2.71333 2.72297 2.72861 2.74061 2.75126 2.75919 2.77442 2.78995 2.80396 2.80978 2.84897 3.06502 3.07996 3.09940 3.10972 3.11353 3.11768 3.12861 3.13692 3.14075 3.14135 3.14808 3.15128 3.15648 3.16076 3.17623 3.18301 3.20781 3.20833 3.24825 3.32271 3.32913 3.34053 3.35290 3.36953 3.37308 3.38933 3.40139 3.53774 3.66880 3.69052 3.70808 3.72613 3.75855 3.77294 3.78741 3.79207 3.81074 3.81786 3.82586 3.84630 3.85348 3.86446 3.87702 3.88800 3.91009 3.91866 3.93032 3.93984 3.94337 3.95230 3.95419 3.97005 3.97491 3.98378 4.09583 4.21250 4.23124 4.35643 4.65410 4.65831 4.99903 5.03700 5.03977 5.04251 5.04971 5.06172 5.09590 5.11373 5.15065 5.30671 5.36338 5.36800 5.39410 5.41529 5.43928 5.45223 5.47607 5.50525 5.58029 5.63536 5.67628 5.68520 5.70588 5.73838 5.75611 5.76076 5.79141 6.33700 6.35409 6.40998 6.42120 6.44340 6.46492 6.58454 6.66112 6.67128 14.55690 49.87836 49.90175 49.90390 49.91683 49.92997 49.93677 49.94026 49.96301 49.98351 66.83228 66.85205 66.85919 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.003383 -0.462439 -0.500369 -0.449510 -0.792509 0.331772 0.327609 0.363955 0.402804 -0.764608 0.422430 -0.721108 0.389747 0.336478 0.322775 -0.705098 0.320334 -0.686532 0.337905 -0.759143 0.326803 -0.786224 0.398382 0.373190 -0.800332 0.394491 0.378538 -0.821280 0.412252 0.406306 -1.00000 2.38323537e+00 -2.35930587e+00 -4.82434506e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0576 -5.9968 -1.2262 8.6116 -114.6089 -121.8040 -102.8872 -10.1466 -5.0486 8.7003 -1.5088 -8.7040 10.2128 -10.1466 -5.0486 8.7003 150.3938 -67.6661 -4.3047 15.6792 -43.6985 -12.7586 16.7204 -36.4835 -6.6644 -8.5453 -2181.1212 -1813.8076 -822.2854 -193.1094 -119.7097 -19.6678 20.2210 7.5001 42.5805 -724.4449 -669.1033 -421.6636 30.7441 -37.9674 -40.8434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.5941217 9.978E-9 1.832E-5 -6.4301739,12.959615,-6.5294411,1.9275227,5.7527248,-0.6759328 C01 [X(B1F3H17O9)] 0.857221 -2.5101245 2.1079196 -0.000008396 -0.000095543 -0.000016633 -0.000016511 0.000012823 0.000018891 0.000029285 0.000040637 -0.000003815 -0.000001918 0.000029428 -0.000031708 0.000027902 0.000002807 0.000060475 0.000000835 0.000003910 -0.000031180 0.000001241 -0.000003324 -0.000001914 -0.000003062 -0.000004856 0.000004517 0.000011892 -0.000007393 0.000024814 0.000001331 0.000009454 -0.000022061 0.000005359 0.000010703 0.000008691 -0.000021653 0.000003764 -0.000031865 0.000002723 -0.000017983 0.000007757 0.000000223 -0.000001406 0.000007236 0.000006646 -0.000000011 0.000000584 0.000007968 0.000012574 0.000013297 -0.000003479 -0.000006590 -0.000004891 0.000010671 0.000009485 -0.000004792 -0.000014596 0.000006826 0.000008731 -0.000011170 -0.000014471 -0.000014982 -0.000007545 0.000005759 0.000005870 0.000019260 0.000000322 0.000014155 -0.000025103 0.000014097 -0.000006720 -0.000006668 -0.000012691 -0.000002631 -0.000006884 0.000009543 0.000020988 -0.000009499 -0.000005550 -0.000014920 0.000001239 -0.000015202 -0.000004970 -0.000013915 0.000010873 -0.000004383 0.000034166 0.000011675 0.000005814 -0.000010343 -0.000009662 -0.000004358 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3534,-.7192,1.3216;-1.3589,-.2607,2.2191;.5218,.3913,1.0751;.3972,-1.7352,1.9813;-.8883,-1.1731,.0671;-1.2029,-2.0835,.1245;3.1388,-3.2478,.961;-1.6192,2.5671,.6189;2.7637,.8352,-1.1391;-.0727,2.5635,-.6079;-.5677,2.21,-1.38;3.2611,.0379,.4234;3.1824,-.9344,.3379;.1545,1.7787,-.0829;2.4229,.2798,.8472;-2.3662,2.3155,1.1939;-2.0253,1.5675,1.7089;2.5758,-2.6936,.4061;1.8043,-2.4895,.9611;2.3598,1.2496,-1.9322;1.7159,1.881,-1.5727;-3.1615,.3415,-.7239;-2.427,-.2496,-.4618;-3.0782,1.0829,-.0932;-1.4899,1.3856,-2.728;-2.189,1.0575,-2.1241;-.856,.6381,-2.7668;.3792,-.6955,-2.416;1.1241,-.0771,-2.263;.023,-.8889,-1.5262; Gaussian 16 GINC-BELVIS12 LAMSABHI Optimization acidity/ CONF131 water EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3534,-.7192,1.3216;-1.3589,-.2607,2.2191;.5218,.3913,1.0751;.3972,-1.7352,1.9813;-.8883,-1.1731,.0671;-1.2029,-2.0835,.1245;3.1388,-3.2478,.961;-1.6192,2.5671,.6189;2.7637,.8352,-1.1391;-.0727,2.5635,-.6079;-.5677,2.21,-1.38;3.2612,.0379,.4234;3.1824,-.9344,.3379;.1545,1.7787,-.0829;2.4229,.2798,.8472;-2.3662,2.3155,1.1939;-2.0253,1.5675,1.7089;2.5758,-2.6936,.4061;1.8043,-2.4895,.9611;2.3598,1.2496,-1.9322;1.7159,1.881,-1.5727;-3.1615,.3415,-.7239;-2.427,-.2496,-.4618;-3.0782,1.0829,-.0932;-1.4899,1.3856,-2.7281;-2.189,1.0575,-2.1241;-.856,.6381,-2.7668;.3792,-.6955,-2.416;1.1241,-.0771,-2.263;.023,-.8889,-1.5262; Optimization acidity/ CONF131 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/water/CONF131/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 4 5 5 5 7 8 8 9 9 10 10 11 12 12 13 16 16 18 20 20 22 22 22 25 25 27 28 28 2 3 4 5 19 6 23 30 18 10 16 12 20 11 14 25 13 15 18 17 24 19 21 29 23 24 26 26 27 28 29 30 1.4237 1.4352 1.4251 1.4373 1.8946 0.9649 1.8709 1.8574 0.9654 1.974 0.9758 1.8234 0.9817 0.9829 0.9712 1.8296 0.9792 0.9699 1.8621 0.97 1.9191 0.972 0.9709 1.843 0.9786 0.9769 1.8491 0.9804 0.9808 1.8513 0.9801 0.9778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 1 6 6 23 8 8 11 9 9 13 8 8 17 7 7 13 9 9 21 23 23 24 11 11 26 27 27 29 1 1 1 1 1 1 4 5 5 5 5 5 5 10 10 10 12 12 12 16 16 16 18 18 18 20 20 20 22 22 22 25 25 25 28 28 28 3 4 5 4 5 5 19 6 23 30 23 30 30 11 14 14 13 15 15 17 24 24 13 19 19 21 29 29 24 26 26 26 27 27 29 30 30 106.8461 108.0474 112.8953 108.0626 108.7443 112.0142 115.1966 111.5577 113.388 121.1861 102.3752 110.8105 94.9042 95.4102 81.3006 104.5826 109.718 91.6945 102.493 104.0447 93.1186 89.4979 111.9311 104.7906 94.6498 104.3685 96.718 95.1581 102.7948 92.4034 98.6359 93.2285 92.6833 103.3062 94.7146 94.123 105.0432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 12 10 12 4 5 16 22 25 20 5 10 12 10 12 4 5 16 22 25 20 5 8 9 11 13 19 23 24 26 27 29 30 8 9 11 13 19 23 24 26 27 29 30 16 20 25 18 18 22 22 25 28 28 28 16 20 25 18 18 22 22 25 28 28 28 1 1 1 1 9 8 1 3 2 1 7 1 1 1 1 9 8 1 3 2 1 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 166.3429 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.5943 174.1024 164.232 169.2103 172.7854 163.4038 166.3343 167.5409 177.6258 188.1062 186.3907 178.8521 180.4811 182.976 176.4256 177.5415 186.5065 178.0757 185.0578 172.8498 178.4065 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 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 1 6 6 30 30 1 1 6 6 23 23 11 11 14 14 8 8 14 14 9 9 15 15 13 13 15 15 8 8 17 17 9 9 21 21 23 23 24 24 11 11 26 26 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 16 16 16 16 20 20 20 20 22 22 22 22 25 25 25 25 4 4 4 5 5 5 5 5 5 5 5 5 18 18 22 22 22 22 22 22 28 28 28 28 28 28 16 16 16 16 25 25 25 25 18 18 18 18 20 20 20 20 22 22 22 22 28 28 28 28 25 25 25 25 28 28 28 28 19 19 19 6 23 30 6 23 30 6 23 30 7 13 24 26 24 26 24 26 27 29 27 29 27 29 17 24 17 24 26 27 26 27 7 19 7 19 21 29 21 29 23 26 23 26 27 30 27 30 11 27 11 27 29 30 29 30 -179.842 -64.5735 55.1914 -82.835 32.1211 143.8773 158.772 -86.2719 25.4843 39.4069 154.3631 -93.8807 169.3437 57.1097 13.0568 111.768 134.1868 -127.102 -112.9796 -14.2684 -103.2646 -8.5108 120.7383 -144.5079 16.6259 111.3797 108.2152 19.1794 4.0131 -85.0227 -18.7838 -122.1504 63.1592 -40.2074 152.6602 -101.4507 -114.7864 -8.8973 127.4443 31.593 24.5739 -71.2774 74.8702 -17.6997 -29.2387 -121.8086 137.5526 43.2495 32.651 -61.6521 -72.1851 20.089 30.4887 122.7628 -38.5822 66.5024 -131.0977 -26.0132 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00150 0.00170 0.00207 0.00222 0.00290 0.00301 0.00347 0.00361 0.00391 0.00419 0.00443 0.00493 0.00633 0.00659 0.00693 0.00730 0.00745 0.00806 0.00812 0.00868 0.00915 0.01000 0.01004 0.01085 0.01160 0.01179 0.01247 0.01288 0.01319 0.01328 0.01435 0.01451 0.01589 0.01643 0.01647 0.01717 0.01809 0.01850 0.01916 0.02130 0.02383 0.02647 0.02941 0.03069 0.03890 0.04348 0.05273 0.05425 0.05622 0.06037 0.06684 0.06763 0.07060 0.07415 0.07556 0.08035 0.09279 0.13625 0.15826 0.17370 0.22433 0.23982 0.25310 0.30039 0.38119 0.40174 0.42882 0.44375 0.44860 0.45474 0.46061 0.46495 0.47241 0.47474 0.48034 0.48978 0.49348 0.50145 0.50284 0.50531 0.52494 0.52635 0.61458 Angle between quadratic step and forces= 60.18 degrees. 1 2 3 0.00161282 0.00000173 0.00000000 0.00000103 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.69037 2.71211 2.69296 2.71614 3.58034 1.82347 3.53547 3.50990 1.82439 3.73028 1.84393 3.44567 1.85522 1.85747 1.83530 3.45743 1.85038 1.83293 3.51885 1.83300 3.62661 1.83688 1.83469 3.48274 1.84934 1.84603 3.49424 1.85268 1.85348 3.49842 1.85220 1.84785 1.86482 1.88578 1.97040 1.88605 1.89795 1.95502 2.01056 1.94705 1.97899 2.11510 1.78678 1.93401 1.65639 1.66522 1.41896 1.82531 1.91494 1.60037 1.78884 1.81592 1.62523 1.56203 1.95357 1.82894 1.65195 1.82157 1.68805 1.66082 1.79411 1.61274 1.72152 1.62715 1.61763 1.80303 1.65308 1.64276 1.83335 2.90323 2.99489 3.03866 2.86639 2.95328 3.01567 2.85193 2.90308 2.92414 3.10015 3.28307 3.25313 3.12156 3.14999 3.19353 3.07921 3.09868 3.25515 3.10801 3.22987 3.01680 3.11378 -3.13883 -1.12702 0.96327 -1.44574 0.56062 2.51113 2.77109 -1.50573 0.44479 0.68778 2.69414 -1.63853 2.95561 0.99675 0.22788 1.95072 2.34200 -2.21835 -1.97187 -0.24903 -1.80231 -0.14854 2.10728 -2.52214 0.29018 1.94394 1.88871 0.33474 0.07004 -1.48393 -0.32784 -2.13193 1.10234 -0.70175 2.66442 -1.77065 -2.00340 -0.15529 2.22432 0.55140 0.42889 -1.24403 1.30673 -0.30892 -0.51031 -2.12596 2.40075 0.75485 0.56987 -1.07603 -1.25987 0.35062 0.53213 2.14262 -0.67339 1.16069 -2.28809 -0.45402 0.00003 0.00005 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 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 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -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 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00019 0.00034 -0.00022 -0.00027 -0.00201 -0.00002 0.00172 -0.00000 0.00000 0.00215 -0.00008 -0.00208 0.00013 -0.00001 0.00001 -0.00016 0.00007 0.00001 -0.00152 0.00001 0.00147 0.00005 0.00003 -0.00190 -0.00011 -0.00007 0.00067 -0.00006 0.00008 -0.00108 0.00014 0.00000 -0.00023 0.00000 0.00002 -0.00003 0.00001 0.00021 0.00192 0.00038 -0.00040 0.00144 -0.00021 -0.00174 0.00024 -0.00087 -0.00101 0.00002 0.00250 0.00032 0.00010 0.00003 0.00024 -0.00115 0.00058 0.00007 -0.00027 0.00003 0.00022 0.00011 0.00006 -0.00026 -0.00012 0.00127 0.00002 0.00010 0.00123 -0.00021 -0.00009 0.00001 0.00013 0.00021 0.00023 -0.00044 -0.00038 -0.00045 -0.00058 0.00037 -0.00058 -0.00003 -0.00033 -0.00026 0.00024 -0.00016 0.00023 -0.00044 0.00023 0.00037 0.00030 -0.00026 0.00074 -0.00060 -0.00088 -0.00076 -0.00091 -0.00118 -0.00016 -0.00063 -0.00090 0.00012 -0.00073 -0.00100 0.00002 -0.00119 -0.00167 0.00133 0.00111 0.00156 0.00134 -0.00025 -0.00047 0.00038 0.00156 0.00024 0.00143 0.00057 0.00176 -0.00138 -0.00029 -0.00157 -0.00047 0.00009 -0.00005 -0.00106 -0.00120 0.00077 0.00082 0.00135 0.00139 0.00027 0.00007 -0.00011 -0.00030 -0.00007 0.00022 -0.00012 0.00018 -0.00083 -0.00087 -0.00086 -0.00090 0.00025 0.00036 0.00028 0.00039 0.00065 0.00057 -0.00061 -0.00069 0.00019 0.00034 -0.00022 -0.00027 -0.00201 -0.00002 0.00172 -0.00000 0.00000 0.00215 -0.00008 -0.00208 0.00013 -0.00001 0.00001 -0.00016 0.00007 0.00001 -0.00152 0.00001 0.00147 0.00005 0.00003 -0.00190 -0.00011 -0.00007 0.00067 -0.00006 0.00008 -0.00108 0.00014 0.00000 -0.00023 0.00000 0.00002 -0.00003 0.00001 0.00021 0.00192 0.00038 -0.00040 0.00144 -0.00021 -0.00174 0.00024 -0.00087 -0.00101 0.00002 0.00250 0.00032 0.00010 0.00003 0.00024 -0.00115 0.00058 0.00007 -0.00027 0.00003 0.00022 0.00011 0.00006 -0.00026 -0.00012 0.00127 0.00002 0.00010 0.00123 -0.00021 -0.00009 0.00001 0.00013 0.00021 0.00023 -0.00044 -0.00038 -0.00045 -0.00058 0.00037 -0.00058 -0.00003 -0.00033 -0.00026 0.00024 -0.00016 0.00023 -0.00044 0.00023 0.00037 0.00030 -0.00026 0.00075 -0.00060 -0.00088 -0.00076 -0.00091 -0.00118 -0.00016 -0.00063 -0.00090 0.00012 -0.00073 -0.00100 0.00002 -0.00119 -0.00167 0.00133 0.00111 0.00156 0.00134 -0.00025 -0.00047 0.00038 0.00156 0.00024 0.00143 0.00057 0.00176 -0.00138 -0.00029 -0.00157 -0.00047 0.00009 -0.00005 -0.00106 -0.00120 0.00077 0.00082 0.00135 0.00139 0.00027 0.00007 -0.00011 -0.00030 -0.00007 0.00022 -0.00012 0.00018 -0.00083 -0.00087 -0.00086 -0.00090 0.00025 0.00036 0.00028 0.00039 0.00065 0.00057 -0.00061 -0.00069 2.69055 2.71246 2.69274 2.71588 3.57833 1.82345 3.53719 3.50989 1.82439 3.73243 1.84386 3.44359 1.85535 1.85746 1.83530 3.45727 1.85044 1.83295 3.51734 1.83301 3.62808 1.83693 1.83472 3.48084 1.84922 1.84596 3.49491 1.85262 1.85356 3.49734 1.85234 1.84786 1.86459 1.88579 1.97041 1.88602 1.89795 1.95522 2.01248 1.94743 1.97859 2.11654 1.78657 1.93227 1.65663 1.66436 1.41795 1.82533 1.91744 1.60069 1.78894 1.81595 1.62547 1.56088 1.95414 1.82901 1.65169 1.82160 1.68827 1.66093 1.79417 1.61249 1.72140 1.62841 1.61765 1.80313 1.65431 1.64255 1.83326 2.90324 2.99501 3.03887 2.86662 2.95283 3.01530 2.85148 2.90250 2.92451 3.09957 3.28304 3.25281 3.12130 3.15023 3.19338 3.07944 3.09825 3.25538 3.10838 3.23017 3.01654 3.11453 -3.13943 -1.12790 0.96251 -1.44665 0.55944 2.51098 2.77046 -1.50663 0.44490 0.68705 2.69314 -1.63851 2.95442 0.99508 0.22921 1.95182 2.34356 -2.21701 -1.97211 -0.24950 -1.80193 -0.14698 2.10752 -2.52071 0.29075 1.94570 1.88733 0.33446 0.06848 -1.48440 -0.32775 -2.13198 1.10128 -0.70295 2.66520 -1.76983 -2.00205 -0.15389 2.22459 0.55148 0.42879 -1.24432 1.30666 -0.30869 -0.51043 -2.12578 2.39991 0.75397 0.56901 -1.07693 -1.25962 0.35098 0.53240 2.14300 -0.67274 1.16126 -2.28870 -0.45471 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000009 0.008589 0.001612 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.785979e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.7566540169 30 30 30 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) -0.0346286237 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.423680 0.000000 1.435188 2.295845 0.000000 1.425054 2.305367 2.314911 0.000000 1.437321 2.384317 2.334827 2.373224 0.000000 2.004051 2.781088 3.162694 2.475699 0.964940 0.000000 4.326565 5.543930 4.483854 3.293216 4.617446 4.572278 0.000000 3.591050 3.259565 3.086390 4.942837 3.850653 4.695274 7.521197 0.000000 4.264646 5.429036 3.182105 4.684477 4.338779 5.084207 4.606810 5.029817 0.000000 3.818115 4.197928 2.811475 5.040228 3.883714 4.838248 6.822537 1.973980 3.363642 0.000000 3.990614 4.436684 3.243786 5.272019 3.693581 4.593620 7.000478 2.286621 3.611924 0.982933 0.000000 3.800599 4.965759 2.837915 3.711232 4.337163 4.951481 3.331645 5.500231 1.823372 4.307770 4.757146 0.000000 3.676322 4.961468 3.062609 3.331580 4.086593 4.538324 2.396313 5.949266 2.342698 4.870836 5.186629 0.979178 0.000000 2.910298 3.427627 1.844081 4.082550 3.134129 4.099003 5.938151 2.063950 2.968760 0.971198 1.545990 3.596954 4.087260 0.000000 2.988438 4.059133 1.917992 3.074122 3.699113 4.387953 3.601361 4.649954 2.090472 3.682474 4.198793 0.969947 1.520029 2.873575 0.000000 3.643757 2.949943 3.472335 4.966322 3.952718 4.674167 7.830046 0.975767 5.826667 2.927204 3.141826 6.119518 6.486993 2.876183 5.215354 0.000000 2.859105 2.011639 2.876289 4.104975 3.391066 4.064084 7.100354 1.533740 5.619803 3.189459 3.475512 5.651487 5.937957 2.829641 4.710374 0.969980 0.000000 3.649165 4.968700 3.766034 2.854105 3.798245 3.837982 0.965426 6.731846 3.856897 5.973283 6.092403 2.816182 1.862097 5.109124 3.009845 7.080601 6.405060 0.000000 2.814124 4.068904 3.155394 1.894633 3.127579 3.147662 1.534938 6.116017 4.047791 5.614025 5.761248 2.966293 2.169266 4.693465 2.839823 6.366678 5.628880 0.972034 0.000000 4.671720 5.774405 3.627543 5.298735 4.518512 5.294560 5.404110 4.906782 0.981740 3.065542 3.130145 2.798140 3.255686 2.926369 2.944445 5.765833 5.708680 4.589460 4.760258 0.000000 4.406806 5.330981 3.264357 5.238988 4.335691 5.207391 5.894863 4.049260 1.542555 2.143777 2.315192 3.125607 3.705017 2.160579 2.986597 4.950453 4.986428 5.057882 5.052589 0.970877 0.000000 3.632511 3.503338 4.099468 4.929010 2.843858 3.230584 7.444233 3.022456 5.960234 3.806847 3.263448 6.531425 6.557464 3.670484 5.801593 2.864804 2.951744 6.588326 5.959269 5.724543 5.184594 0.000000 2.775068 2.885834 3.386452 4.018872 1.870891 2.281477 6.480100 3.123212 5.345935 3.671289 3.217205 5.763803 5.707306 3.304821 5.051305 3.053657 2.859268 5.635102 4.994505 5.227233 4.789324 0.978627 0.000000 3.560044 3.179295 3.847473 4.931866 3.148144 3.686451 7.649663 2.199747 5.939930 3.389779 3.037952 6.445644 6.591640 3.306753 5.638411 1.919118 2.142720 6.817534 6.140978 5.743010 5.080299 0.976877 1.528211 0.000000 4.703355 5.215534 4.415779 5.956343 3.836903 4.500418 7.516809 3.551711 4.573861 2.809118 1.829593 5.858336 6.050760 3.139317 5.414346 4.124888 4.472894 6.556869 6.283063 3.933451 3.443413 2.810923 2.947597 3.091414 0.000000 4.289381 4.614089 4.245758 5.598309 3.386538 3.986727 7.512558 3.182366 5.054512 3.007618 2.123823 6.101875 6.235354 3.190349 5.541007 3.552913 3.870270 6.570806 6.168043 4.556890 4.028653 1.849072 2.128038 2.217162 0.980394 0.000000 4.337109 5.091229 4.088959 5.454150 3.363481 3.985881 6.704930 3.970714 3.973713 2.997002 2.115997 5.242982 5.331066 3.086361 4.892971 4.558745 4.718463 5.739810 5.545817 3.378172 3.096011 3.094711 2.927402 3.504903 0.980820 1.538118 0.000000 3.808855 4.969387 3.659153 4.518596 2.828564 3.299057 5.053176 4.883510 3.107966 3.754326 3.226777 4.111689 3.936858 3.408178 3.972031 5.443820 5.283798 4.096619 4.080937 2.817856 3.022621 4.059013 3.448598 4.528980 2.814534 3.123063 1.851285 0.000000 3.929951 5.127211 3.424164 4.614257 3.268060 3.891056 4.950424 4.777295 2.187173 3.338382 2.978746 3.434662 3.425745 3.022752 3.389362 5.464176 5.329168 4.009685 4.083677 1.842985 2.158919 4.572835 3.985549 4.869583 3.031273 3.504704 2.164767 0.980144 0.000000 2.877573 4.041231 2.941821 3.627446 1.857357 2.377893 4.632382 4.386572 3.260978 3.573796 3.158147 3.891734 3.668570 3.035879 3.571943 4.834820 4.549258 3.675268 3.452690 3.193587 3.246633 3.506971 2.746662 3.944448 2.984398 3.006434 2.154934 0.977842 1.553825 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3559,-1.5888,-.0342;-.5673,-2.566,.4345;.4726,-.5982,.9976;1.6251,-2.2184,-.1879;-.0767,-.9461,-1.2448;.14,-1.4735,-2.0233;4.5267,-.835,-.9032;-2.5258,-.2592,1.6462;1.7362,2.3221,.9592;-1.4416,1.3872,1.5437;-1.8086,1.6863,.6823;2.8377,.9268,1.3647;3.2591,.5902,.5474;-.7541,.7436,1.3064;2.084,.3262,1.4747;-2.9216,-1.1378,1.4927;-2.1596,-1.7123,1.3192;3.6717,-.3932,-.9791;3.0163,-1.0894,-.8038;1.0452,2.972,.7062;.2419,2.6545,1.1495;-2.9028,-.6396,-1.3284;-1.9359,-.7833,-1.3757;-3.106,-.8409,-.3944;-2.3907,2.1048,-1.001;-2.7018,1.1926,-1.1802;-1.4799,2.1084,-1.365;.3057,1.8102,-1.7521;.6373,2.2274,-.9295;.2623,.854,-1.5521; 0.5401422 0.4205552 0.3260825 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= 388 RedAO= T EigKep= 1.52D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59412172532 -1012.59412173 1 1.009315986505e+03 -4.575116219004e+03 1.473474641323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9347 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 860000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.58D+01 1.12D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 2.49D+00 1.46D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 2.94D-02 1.57D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.12D-04 9.39D-04. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 2.17D-07 4.51D-05. 64 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 2.90D-10 1.51D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 2.70D-13 4.16D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.39D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 524 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.248 0.460 119.092 -0.984 1.269 115.761 114.185 0.223 111.922 -1.975 1.323 107.590 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18239.300S Tue Aug 1 20:37:03 2023 -24.65236 -24.64687 -24.64196 -19.12950 -19.12123 -19.12034 -19.11842 -19.11805 -19.11675 -19.11306 -19.10988 -19.10981 -6.85731 -1.20138 -1.16037 -1.15390 -1.02072 -1.01897 -1.01186 -1.01131 -1.00580 -1.00080 -0.99922 -0.99473 -0.98501 -0.58043 -0.54354 -0.53396 -0.53016 -0.52710 -0.52544 -0.52090 -0.51861 -0.51659 -0.51501 -0.50063 -0.49459 -0.43951 -0.42939 -0.42127 -0.41314 -0.41228 -0.40849 -0.40365 -0.40137 -0.39812 -0.39307 -0.39150 -0.38445 -0.38040 -0.37223 -0.35611 -0.32663 -0.32257 -0.32022 -0.31913 -0.31712 -0.31668 -0.31363 -0.31160 -0.30752 -0.00425 0.02174 0.02801 0.03158 0.06741 0.07289 0.08004 0.08287 0.09226 0.11075 0.11837 0.12284 0.12869 0.13386 0.13580 0.14298 0.14365 0.15296 0.16208 0.17128 0.17715 0.17847 0.17933 0.18098 0.19273 0.19699 0.19945 0.20565 0.20916 0.21249 0.22257 0.22676 0.23123 0.23851 0.24032 0.24493 0.24654 0.25003 0.25504 0.25651 0.26578 0.27031 0.27629 0.27763 0.27818 0.28189 0.28581 0.28931 0.29985 0.30919 0.31303 0.32250 0.33125 0.34365 0.35168 0.35814 0.37310 0.38121 0.38846 0.39418 0.40621 0.41549 0.43040 0.45550 0.46160 0.47816 0.49334 0.49843 0.50602 0.51486 0.51792 0.52021 0.53773 0.53995 0.54569 0.54956 0.56204 0.57071 0.57678 0.58908 0.59328 0.59899 0.60462 0.60805 0.63219 0.64568 0.66165 0.67374 0.67501 0.68242 0.69467 0.72659 0.72838 0.78942 0.94029 0.95985 0.96444 0.97202 0.98232 0.98867 0.99131 1.00122 1.00588 1.01608 1.01801 1.02941 1.04054 1.04283 1.05273 1.05819 1.06642 1.07335 1.08382 1.09358 1.09923 1.10858 1.12033 1.12791 1.13123 1.15092 1.16759 1.19089 1.20515 1.23675 1.25947 1.26387 1.27120 1.27760 1.29828 1.30368 1.31908 1.32962 1.33686 1.34538 1.35225 1.35922 1.36256 1.36682 1.37639 1.38840 1.39984 1.41122 1.41314 1.42303 1.43301 1.43851 1.44910 1.45183 1.45737 1.47123 1.48446 1.48929 1.49523 1.51238 1.51986 1.52539 1.54525 1.54897 1.56302 1.57838 1.60215 1.60872 1.62791 1.64053 1.65101 1.66579 1.67820 1.68716 1.69849 1.72298 1.73335 1.75162 1.75779 1.77718 1.80236 1.81731 1.82782 1.85865 1.96343 2.03127 2.04945 2.09171 2.10896 2.14346 2.16697 2.18212 2.22306 2.23058 2.24566 2.26202 2.28137 2.30824 2.32690 2.34305 2.35170 2.37588 2.40373 2.40897 2.42049 2.45635 2.48279 2.56301 2.63753 2.64836 2.68588 2.69027 2.70068 2.71333 2.72297 2.72861 2.74061 2.75126 2.75919 2.77442 2.78995 2.80396 2.80978 2.84897 3.06502 3.07996 3.09940 3.10972 3.11353 3.11768 3.12861 3.13692 3.14075 3.14135 3.14808 3.15128 3.15648 3.16076 3.17623 3.18301 3.20781 3.20833 3.24824 3.32271 3.32913 3.34053 3.35290 3.36953 3.37308 3.38933 3.40139 3.53774 3.66880 3.69052 3.70808 3.72613 3.75855 3.77294 3.78741 3.79207 3.81074 3.81786 3.82586 3.84630 3.85348 3.86446 3.87702 3.88800 3.91009 3.91866 3.93032 3.93984 3.94337 3.95230 3.95419 3.97005 3.97491 3.98378 4.09583 4.21250 4.23124 4.35643 4.65410 4.65831 4.99903 5.03700 5.03977 5.04251 5.04971 5.06172 5.09590 5.11373 5.15065 5.30671 5.36338 5.36800 5.39410 5.41529 5.43928 5.45223 5.47607 5.50525 5.58029 5.63536 5.67628 5.68520 5.70588 5.73838 5.75611 5.76076 5.79141 6.33700 6.35409 6.40998 6.42120 6.44340 6.46492 6.58454 6.66112 6.67128 14.55690 49.87836 49.90175 49.90390 49.91683 49.92997 49.93677 49.94026 49.96301 49.98351 66.83228 66.85205 66.85919 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.003383 -0.462439 -0.500369 -0.449510 -0.792509 0.331772 0.327609 0.363955 0.402804 -0.764608 0.422430 -0.721108 0.389747 0.336478 0.322775 -0.705098 0.320334 -0.686532 0.337905 -0.759143 0.326803 -0.786224 0.398382 0.373190 -0.800332 0.394491 0.378538 -0.821280 0.412252 0.406305 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.003383 -0.462439 -0.500369 -0.449510 -0.460737 -0.005700 -0.008586 -0.020809 -0.021017 -0.029536 -0.014653 -0.027304 -0.002722 -1.00000 2.38323574e+00 -2.35930596e+00 -4.82434629e-01 1.21247812e+02 4.60039550e-01 1.19091934e+02 -9.83668562e-01 1.26902056e+00 1.15760853e+02 -5.0538 -1.6001 -0.0012 -0.0008 0.0006 17.1831 30.7530 40.7934 48.1888 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.5188 40.4401 48.1156 59.2845 65.3946 66.3218 76.9890 79.1797 81.9784 91.3751 110.4323 137.4094 139.3105 146.6255 152.4580 163.1966 170.2265 178.4797 181.4457 192.2382 203.7151 207.5739 216.4869 232.1218 239.8804 299.2355 333.7939 349.2878 365.4897 374.8536 390.1501 428.3696 435.5464 441.7215 483.6417 494.7227 497.7465 504.3897 507.2839 514.4609 552.4096 571.7497 603.4115 606.3020 631.7366 640.7736 653.6053 683.0383 707.2463 720.8732 742.4935 759.4725 770.4263 816.6441 876.1281 877.6563 941.3320 1040.6861 1137.3052 1611.9889 1638.9349 1647.7990 1649.6766 1660.1401 1660.4740 1664.3065 1669.1940 3409.4768 3438.6652 3469.2887 3486.1207 3509.7873 3530.3061 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0.0127245 0.0788726 0.0173241 -1.1391586 0.079955 0.0692762 0.1086804 -0.908845 0.6912105 0.2435122 0.0604034 0.2559183 0.6743457 0.0498632 0.0169202 0.0211319 0.3556567 0.499759 0.0212031 -0.2454044 0.0232493 0.4257804 -0.1344264 -0.1963579 -0.1009344 0.7151473 120.2720332|-1.6724545|119.0631983|-1.2142092|-1.7282985|116.7653678 -0.000008348 -0.000095496 -0.000016545 -0.000016492 0.000012811 0.000018865 0.000029256 0.000040605 -0.000003816 -0.000001939 0.000029453 -0.000031733 0.000027903 0.000002829 0.000060449 0.000000815 0.000003862 -0.000031188 0.000001240 -0.000003326 -0.000001915 -0.000003058 -0.000004854 0.000004514 0.000011897 -0.000007385 0.000024804 0.000001334 0.000009476 -0.000022063 0.000005353 0.000010697 0.000008682 -0.000021698 0.000003725 -0.000031863 0.000002732 -0.000017926 0.000007767 0.000000226 -0.000001423 0.000007250 0.000006687 -0.000000024 0.000000573 0.000007955 0.000012594 0.000013294 -0.000003469 -0.000006610 -0.000004881 0.000010674 0.000009480 -0.000004793 -0.000014601 0.000006826 0.000008734 -0.000011169 -0.000014475 -0.000014971 -0.000007544 0.000005759 0.000005870 0.000019299 0.000000326 0.000014178 -0.000025139 0.000014122 -0.000006728 -0.000006673 -0.000012721 -0.000002653 -0.000006890 0.000009577 0.000020963 -0.000009519 -0.000005560 -0.000014894 0.000001266 -0.000015232 -0.000004968 -0.000013914 0.000010901 -0.000004334 0.000034137 0.000011643 0.000005805 -0.000010319 -0.000009656 -0.000004404 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3534,-.7192,1.3216;-1.3589,-.2607,2.2191;.5218,.3913,1.0751;.3972,-1.7352,1.9813;-.8883,-1.1731,.0671;-1.2029,-2.0835,.1245;3.1388,-3.2478,.961;-1.6192,2.5671,.6189;2.7637,.8352,-1.1391;-.0727,2.5635,-.6079;-.5677,2.21,-1.38;3.2611,.0379,.4234;3.1824,-.9344,.3379;.1545,1.7787,-.0829;2.4229,.2798,.8472;-2.3662,2.3155,1.1939;-2.0253,1.5675,1.7089;2.5758,-2.6936,.4061;1.8043,-2.4895,.9611;2.3598,1.2496,-1.9322;1.7159,1.881,-1.5727;-3.1615,.3415,-.7239;-2.427,-.2496,-.4618;-3.0782,1.0829,-.0932;-1.4899,1.3856,-2.728;-2.189,1.0575,-2.1241;-.856,.6381,-2.7668;.3792,-.6955,-2.416;1.1241,-.0771,-2.263;.023,-.8889,-1.5262; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3534,-.7192,1.3216;-1.3589,-.2607,2.2191;.5218,.3913,1.0751;.3972,-1.7352,1.9813;-.8883,-1.1731,.0671;-1.2029,-2.0835,.1245;3.1388,-3.2478,.961;-1.6192,2.5671,.6189;2.7637,.8352,-1.1391;-.0727,2.5635,-.6079;-.5677,2.21,-1.38;3.2612,.0379,.4234;3.1824,-.9344,.3379;.1545,1.7787,-.0829;2.4229,.2798,.8472;-2.3662,2.3155,1.1939;-2.0253,1.5675,1.7089;2.5758,-2.6936,.4061;1.8043,-2.4895,.9611;2.3598,1.2496,-1.9322;1.7159,1.881,-1.5727;-3.1615,.3415,-.7239;-2.427,-.2496,-.4618;-3.0782,1.0829,-.0932;-1.4899,1.3856,-2.7281;-2.189,1.0575,-2.1241;-.856,.6381,-2.7668;.3792,-.6955,-2.416;1.1241,-.0771,-2.263;.023,-.8889,-1.5262; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction acidity/ CONF131 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.7566540169 30 30 30 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) -0.0346286237 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423680 0.000000 1.435188 2.295845 0.000000 1.425054 2.305367 2.314911 0.000000 1.437321 2.384317 2.334827 2.373224 0.000000 2.004051 2.781088 3.162694 2.475699 0.964940 0.000000 4.326565 5.543930 4.483854 3.293216 4.617446 4.572278 0.000000 3.591050 3.259565 3.086390 4.942837 3.850653 4.695274 7.521197 0.000000 4.264646 5.429036 3.182105 4.684477 4.338779 5.084207 4.606810 5.029817 0.000000 3.818115 4.197928 2.811475 5.040228 3.883714 4.838248 6.822537 1.973980 3.363642 0.000000 3.990614 4.436684 3.243786 5.272019 3.693581 4.593620 7.000478 2.286621 3.611924 0.982933 0.000000 3.800599 4.965759 2.837915 3.711232 4.337163 4.951481 3.331645 5.500231 1.823372 4.307770 4.757146 0.000000 3.676322 4.961468 3.062609 3.331580 4.086593 4.538324 2.396313 5.949266 2.342698 4.870836 5.186629 0.979178 0.000000 2.910298 3.427627 1.844081 4.082550 3.134129 4.099003 5.938151 2.063950 2.968760 0.971198 1.545990 3.596954 4.087260 0.000000 2.988438 4.059133 1.917992 3.074122 3.699113 4.387953 3.601361 4.649954 2.090472 3.682474 4.198793 0.969947 1.520029 2.873575 0.000000 3.643757 2.949943 3.472335 4.966322 3.952718 4.674167 7.830046 0.975767 5.826667 2.927204 3.141826 6.119518 6.486993 2.876183 5.215354 0.000000 2.859105 2.011639 2.876289 4.104975 3.391066 4.064084 7.100354 1.533740 5.619803 3.189459 3.475512 5.651487 5.937957 2.829641 4.710374 0.969980 0.000000 3.649165 4.968700 3.766034 2.854105 3.798245 3.837982 0.965426 6.731846 3.856897 5.973283 6.092403 2.816182 1.862097 5.109124 3.009845 7.080601 6.405060 0.000000 2.814124 4.068904 3.155394 1.894633 3.127579 3.147662 1.534938 6.116017 4.047791 5.614025 5.761248 2.966293 2.169266 4.693465 2.839823 6.366678 5.628880 0.972034 0.000000 4.671720 5.774405 3.627543 5.298735 4.518512 5.294560 5.404110 4.906782 0.981740 3.065542 3.130145 2.798140 3.255686 2.926369 2.944445 5.765833 5.708680 4.589460 4.760258 0.000000 4.406806 5.330981 3.264357 5.238988 4.335691 5.207391 5.894863 4.049260 1.542555 2.143777 2.315192 3.125607 3.705017 2.160579 2.986597 4.950453 4.986428 5.057882 5.052589 0.970877 0.000000 3.632511 3.503338 4.099468 4.929010 2.843858 3.230584 7.444233 3.022456 5.960234 3.806847 3.263448 6.531425 6.557464 3.670484 5.801593 2.864804 2.951744 6.588326 5.959269 5.724543 5.184594 0.000000 2.775068 2.885834 3.386452 4.018872 1.870891 2.281477 6.480100 3.123212 5.345935 3.671289 3.217205 5.763803 5.707306 3.304821 5.051305 3.053657 2.859268 5.635102 4.994505 5.227233 4.789324 0.978627 0.000000 3.560044 3.179295 3.847473 4.931866 3.148144 3.686451 7.649663 2.199747 5.939930 3.389779 3.037952 6.445644 6.591640 3.306753 5.638411 1.919118 2.142720 6.817534 6.140978 5.743010 5.080299 0.976877 1.528211 0.000000 4.703355 5.215534 4.415779 5.956343 3.836903 4.500418 7.516809 3.551711 4.573861 2.809118 1.829593 5.858336 6.050760 3.139317 5.414346 4.124888 4.472894 6.556869 6.283063 3.933451 3.443413 2.810923 2.947597 3.091414 0.000000 4.289381 4.614089 4.245758 5.598309 3.386538 3.986727 7.512558 3.182366 5.054512 3.007618 2.123823 6.101875 6.235354 3.190349 5.541007 3.552913 3.870270 6.570806 6.168043 4.556890 4.028653 1.849072 2.128038 2.217162 0.980394 0.000000 4.337109 5.091229 4.088959 5.454150 3.363481 3.985881 6.704930 3.970714 3.973713 2.997002 2.115997 5.242982 5.331066 3.086361 4.892971 4.558745 4.718463 5.739810 5.545817 3.378172 3.096011 3.094711 2.927402 3.504903 0.980820 1.538118 0.000000 3.808855 4.969387 3.659153 4.518596 2.828564 3.299057 5.053176 4.883510 3.107966 3.754326 3.226777 4.111689 3.936858 3.408178 3.972031 5.443820 5.283798 4.096619 4.080937 2.817856 3.022621 4.059013 3.448598 4.528980 2.814534 3.123063 1.851285 0.000000 3.929951 5.127211 3.424164 4.614257 3.268060 3.891056 4.950424 4.777295 2.187173 3.338382 2.978746 3.434662 3.425745 3.022752 3.389362 5.464176 5.329168 4.009685 4.083677 1.842985 2.158919 4.572835 3.985549 4.869583 3.031273 3.504704 2.164767 0.980144 0.000000 2.877573 4.041231 2.941821 3.627446 1.857357 2.377893 4.632382 4.386572 3.260978 3.573796 3.158147 3.891734 3.668570 3.035879 3.571943 4.834820 4.549258 3.675268 3.452690 3.193587 3.246633 3.506971 2.746662 3.944448 2.984398 3.006434 2.154934 0.977842 1.553825 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3559,-1.5888,-.0342;-.5673,-2.566,.4345;.4726,-.5982,.9976;1.6251,-2.2184,-.1879;-.0767,-.9461,-1.2448;.14,-1.4735,-2.0233;4.5267,-.835,-.9032;-2.5258,-.2592,1.6462;1.7362,2.3221,.9592;-1.4416,1.3872,1.5437;-1.8086,1.6863,.6823;2.8377,.9268,1.3647;3.2591,.5902,.5474;-.7541,.7436,1.3064;2.084,.3262,1.4747;-2.9216,-1.1378,1.4927;-2.1596,-1.7123,1.3192;3.6717,-.3932,-.9791;3.0163,-1.0894,-.8038;1.0452,2.972,.7062;.2419,2.6545,1.1495;-2.9028,-.6396,-1.3284;-1.9359,-.7833,-1.3757;-3.106,-.8409,-.3944;-2.3907,2.1048,-1.001;-2.7018,1.1926,-1.1802;-1.4799,2.1084,-1.365;.3057,1.8102,-1.7521;.6373,2.2274,-.9295;.2623,.854,-1.5521; 0.5401422 0.4205552 0.3260825 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= 388 RedAO= T EigKep= 1.52D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59412172531 -1012.59412173 1 1.009315991026e+03 -4.575116220790e+03 1.473474638589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT226.400S Tue Aug 1 20:37:33 2023 -24.65236 -24.64687 -24.64197 -19.12950 -19.12123 -19.12034 -19.11842 -19.11805 -19.11675 -19.11306 -19.10987 -19.10981 -6.85731 -1.20138 -1.16037 -1.15390 -1.02072 -1.01897 -1.01186 -1.01131 -1.00580 -1.00080 -0.99922 -0.99473 -0.98501 -0.58043 -0.54354 -0.53396 -0.53016 -0.52710 -0.52544 -0.52090 -0.51861 -0.51659 -0.51501 -0.50063 -0.49459 -0.43951 -0.42939 -0.42127 -0.41314 -0.41228 -0.40849 -0.40365 -0.40137 -0.39812 -0.39307 -0.39150 -0.38445 -0.38040 -0.37223 -0.35611 -0.32663 -0.32257 -0.32022 -0.31913 -0.31712 -0.31668 -0.31363 -0.31160 -0.30752 -0.00425 0.02174 0.02801 0.03158 0.06741 0.07289 0.08004 0.08287 0.09226 0.11075 0.11837 0.12284 0.12869 0.13386 0.13580 0.14298 0.14365 0.15296 0.16208 0.17128 0.17715 0.17847 0.17933 0.18098 0.19273 0.19699 0.19945 0.20565 0.20916 0.21249 0.22257 0.22676 0.23123 0.23851 0.24032 0.24493 0.24654 0.25003 0.25504 0.25651 0.26578 0.27031 0.27629 0.27763 0.27818 0.28189 0.28581 0.28931 0.29985 0.30919 0.31303 0.32250 0.33125 0.34365 0.35168 0.35814 0.37310 0.38121 0.38846 0.39418 0.40621 0.41549 0.43040 0.45550 0.46160 0.47816 0.49334 0.49843 0.50602 0.51486 0.51792 0.52021 0.53773 0.53995 0.54569 0.54956 0.56204 0.57071 0.57678 0.58908 0.59328 0.59899 0.60462 0.60805 0.63219 0.64568 0.66165 0.67374 0.67501 0.68242 0.69467 0.72659 0.72838 0.78942 0.94029 0.95985 0.96444 0.97202 0.98232 0.98866 0.99131 1.00122 1.00588 1.01608 1.01801 1.02941 1.04054 1.04283 1.05273 1.05819 1.06642 1.07335 1.08382 1.09358 1.09923 1.10858 1.12033 1.12791 1.13123 1.15092 1.16759 1.19089 1.20515 1.23675 1.25947 1.26387 1.27120 1.27760 1.29828 1.30368 1.31908 1.32962 1.33686 1.34538 1.35225 1.35922 1.36256 1.36682 1.37639 1.38840 1.39984 1.41122 1.41314 1.42303 1.43301 1.43851 1.44910 1.45183 1.45737 1.47123 1.48446 1.48929 1.49523 1.51238 1.51986 1.52539 1.54525 1.54897 1.56302 1.57838 1.60215 1.60872 1.62791 1.64053 1.65101 1.66579 1.67820 1.68716 1.69849 1.72298 1.73335 1.75162 1.75779 1.77718 1.80236 1.81731 1.82782 1.85865 1.96343 2.03127 2.04945 2.09171 2.10896 2.14346 2.16697 2.18212 2.22306 2.23058 2.24566 2.26202 2.28137 2.30824 2.32690 2.34305 2.35170 2.37588 2.40373 2.40897 2.42049 2.45635 2.48279 2.56301 2.63753 2.64836 2.68588 2.69027 2.70068 2.71333 2.72297 2.72861 2.74061 2.75126 2.75919 2.77442 2.78995 2.80396 2.80978 2.84897 3.06502 3.07996 3.09940 3.10972 3.11353 3.11768 3.12861 3.13692 3.14075 3.14135 3.14808 3.15128 3.15648 3.16076 3.17623 3.18301 3.20781 3.20833 3.24825 3.32271 3.32913 3.34053 3.35290 3.36953 3.37308 3.38933 3.40139 3.53774 3.66880 3.69052 3.70808 3.72613 3.75855 3.77294 3.78741 3.79207 3.81074 3.81786 3.82586 3.84630 3.85348 3.86446 3.87702 3.88800 3.91009 3.91866 3.93032 3.93984 3.94337 3.95230 3.95419 3.97005 3.97491 3.98378 4.09583 4.21250 4.23124 4.35643 4.65410 4.65831 4.99903 5.03700 5.03977 5.04251 5.04971 5.06172 5.09590 5.11373 5.15065 5.30671 5.36338 5.36800 5.39410 5.41529 5.43928 5.45223 5.47607 5.50525 5.58029 5.63536 5.67628 5.68520 5.70588 5.73838 5.75611 5.76076 5.79141 6.33700 6.35409 6.40998 6.42120 6.44340 6.46492 6.58454 6.66112 6.67128 14.55690 49.87836 49.90175 49.90390 49.91683 49.92997 49.93677 49.94026 49.96301 49.98351 66.83228 66.85205 66.85919 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.003383 -0.462439 -0.500369 -0.449510 -0.792509 0.331772 0.327609 0.363955 0.402804 -0.764608 0.422430 -0.721108 0.389747 0.336478 0.322775 -0.705098 0.320334 -0.686532 0.337905 -0.759143 0.326803 -0.786225 0.398382 0.373190 -0.800332 0.394490 0.378538 -0.821280 0.412252 0.406306 -1.00000 6.0576 -5.9968 -1.2262 8.6116 -114.6089 -121.8040 -102.8872 -10.1466 -5.0486 8.7003 -1.5088 -8.7040 10.2128 -10.1466 -5.0486 8.7003 150.3938 -67.6661 -4.3047 15.6792 -43.6985 -12.7586 16.7204 -36.4835 -6.6643 -8.5453 -2181.1211 -1813.8076 -822.2854 -193.1094 -119.7098 -19.6677 20.2210 7.5001 42.5805 -724.4449 -669.1033 -421.6636 30.7441 -37.9674 -40.8434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF131 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5941217 RMSD=2.250e-09 Dipole=0.8572209,-2.5101244,2.1079196 Quadrupole=-6.4301752,12.9596167,-6.5294415,1.9275211,5.7527245,-0.6759331 PG=C01 [X(B1F3H17O9)] 0 -0.3533546431 -0.7191723715 1.3216236578 0 -1.3589223079 -0.2606822467 2.2191123482 0 0.5217754989 0.3912910784 1.0750799901 0 0.3971610927 -1.7352376025 1.9812576438 0 -0.8882672641 -1.173079318 0.0671406458 0 -1.202892432 -2.0834823124 0.1244753346 0 3.1387850713 -3.2478306618 0.9610462721 0 -1.6191513361 2.5670960266 0.6188884399 0 2.7636753782 0.8352288893 -1.1391006783 0 -0.0726612492 2.5635469423 -0.6078762137 0 -0.5676657936 2.2100486047 -1.3799939804 0 3.2611496731 0.037869151 0.4234040125 0 3.1823561366 -0.9343778916 0.337865845 0 0.1544927817 1.7786842978 -0.0828830909 0 2.4229204531 0.2798292759 0.847225597 0 -2.3662228321 2.3154654728 1.1939432041 0 -2.0253275927 1.5675212128 1.7089483441 0 2.5758027943 -2.6935928388 0.4061413824 0 1.8042816349 -2.4894530218 0.9610582021 0 2.3598452556 1.2495680439 -1.932232067 0 1.7159036798 1.8809919045 -1.572725741 0 -3.1615455688 0.3415173069 -0.7238927133 0 -2.42701771 -0.2496394816 -0.4617619297 0 -3.0782055831 1.0828613441 -0.0932175302 0 -1.4898572744 1.3855969738 -2.7280497517 0 -2.188951423 1.0574873012 -2.1240770717 0 -0.8559897237 0.6381247918 -2.7668495211 0 0.379191167 -0.6954874862 -2.4160486601 0 1.1240990796 -0.0771289148 -2.2629864232 0 0.0229773646 -0.888929198 -1.526179175 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3534,-.7192,1.3216;-1.3589,-.2607,2.2191;.5218,.3913,1.0751;.3972,-1.7352,1.9813;-.8883,-1.1731,.0671;-1.2029,-2.0835,.1245;3.1388,-3.2478,.961;-1.6192,2.5671,.6189;2.7637,.8352,-1.1391;-.0727,2.5635,-.6079;-.5677,2.21,-1.38;3.2612,.0379,.4234;3.1824,-.9344,.3379;.1545,1.7787,-.0829;2.4229,.2798,.8472;-2.3662,2.3155,1.1939;-2.0253,1.5675,1.7089;2.5758,-2.6936,.4061;1.8043,-2.4895,.9611;2.3598,1.2496,-1.9322;1.7159,1.881,-1.5727;-3.1615,.3415,-.7239;-2.427,-.2496,-.4618;-3.0782,1.0829,-.0932;-1.4899,1.3856,-2.7281;-2.189,1.0575,-2.1241;-.856,.6381,-2.7668;.3792,-.6955,-2.416;1.1241,-.0771,-2.263;.023,-.8889,-1.5262; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF131 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1079.7566540169 30 30 30 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) -0.0346286237 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423680 0.000000 1.435188 2.295845 0.000000 1.425054 2.305367 2.314911 0.000000 1.437321 2.384317 2.334827 2.373224 0.000000 2.004051 2.781088 3.162694 2.475699 0.964940 0.000000 4.326565 5.543930 4.483854 3.293216 4.617446 4.572278 0.000000 3.591050 3.259565 3.086390 4.942837 3.850653 4.695274 7.521197 0.000000 4.264646 5.429036 3.182105 4.684477 4.338779 5.084207 4.606810 5.029817 0.000000 3.818115 4.197928 2.811475 5.040228 3.883714 4.838248 6.822537 1.973980 3.363642 0.000000 3.990614 4.436684 3.243786 5.272019 3.693581 4.593620 7.000478 2.286621 3.611924 0.982933 0.000000 3.800599 4.965759 2.837915 3.711232 4.337163 4.951481 3.331645 5.500231 1.823372 4.307770 4.757146 0.000000 3.676322 4.961468 3.062609 3.331580 4.086593 4.538324 2.396313 5.949266 2.342698 4.870836 5.186629 0.979178 0.000000 2.910298 3.427627 1.844081 4.082550 3.134129 4.099003 5.938151 2.063950 2.968760 0.971198 1.545990 3.596954 4.087260 0.000000 2.988438 4.059133 1.917992 3.074122 3.699113 4.387953 3.601361 4.649954 2.090472 3.682474 4.198793 0.969947 1.520029 2.873575 0.000000 3.643757 2.949943 3.472335 4.966322 3.952718 4.674167 7.830046 0.975767 5.826667 2.927204 3.141826 6.119518 6.486993 2.876183 5.215354 0.000000 2.859105 2.011639 2.876289 4.104975 3.391066 4.064084 7.100354 1.533740 5.619803 3.189459 3.475512 5.651487 5.937957 2.829641 4.710374 0.969980 0.000000 3.649165 4.968700 3.766034 2.854105 3.798245 3.837982 0.965426 6.731846 3.856897 5.973283 6.092403 2.816182 1.862097 5.109124 3.009845 7.080601 6.405060 0.000000 2.814124 4.068904 3.155394 1.894633 3.127579 3.147662 1.534938 6.116017 4.047791 5.614025 5.761248 2.966293 2.169266 4.693465 2.839823 6.366678 5.628880 0.972034 0.000000 4.671720 5.774405 3.627543 5.298735 4.518512 5.294560 5.404110 4.906782 0.981740 3.065542 3.130145 2.798140 3.255686 2.926369 2.944445 5.765833 5.708680 4.589460 4.760258 0.000000 4.406806 5.330981 3.264357 5.238988 4.335691 5.207391 5.894863 4.049260 1.542555 2.143777 2.315192 3.125607 3.705017 2.160579 2.986597 4.950453 4.986428 5.057882 5.052589 0.970877 0.000000 3.632511 3.503338 4.099468 4.929010 2.843858 3.230584 7.444233 3.022456 5.960234 3.806847 3.263448 6.531425 6.557464 3.670484 5.801593 2.864804 2.951744 6.588326 5.959269 5.724543 5.184594 0.000000 2.775068 2.885834 3.386452 4.018872 1.870891 2.281477 6.480100 3.123212 5.345935 3.671289 3.217205 5.763803 5.707306 3.304821 5.051305 3.053657 2.859268 5.635102 4.994505 5.227233 4.789324 0.978627 0.000000 3.560044 3.179295 3.847473 4.931866 3.148144 3.686451 7.649663 2.199747 5.939930 3.389779 3.037952 6.445644 6.591640 3.306753 5.638411 1.919118 2.142720 6.817534 6.140978 5.743010 5.080299 0.976877 1.528211 0.000000 4.703355 5.215534 4.415779 5.956343 3.836903 4.500418 7.516809 3.551711 4.573861 2.809118 1.829593 5.858336 6.050760 3.139317 5.414346 4.124888 4.472894 6.556869 6.283063 3.933451 3.443413 2.810923 2.947597 3.091414 0.000000 4.289381 4.614089 4.245758 5.598309 3.386538 3.986727 7.512558 3.182366 5.054512 3.007618 2.123823 6.101875 6.235354 3.190349 5.541007 3.552913 3.870270 6.570806 6.168043 4.556890 4.028653 1.849072 2.128038 2.217162 0.980394 0.000000 4.337109 5.091229 4.088959 5.454150 3.363481 3.985881 6.704930 3.970714 3.973713 2.997002 2.115997 5.242982 5.331066 3.086361 4.892971 4.558745 4.718463 5.739810 5.545817 3.378172 3.096011 3.094711 2.927402 3.504903 0.980820 1.538118 0.000000 3.808855 4.969387 3.659153 4.518596 2.828564 3.299057 5.053176 4.883510 3.107966 3.754326 3.226777 4.111689 3.936858 3.408178 3.972031 5.443820 5.283798 4.096619 4.080937 2.817856 3.022621 4.059013 3.448598 4.528980 2.814534 3.123063 1.851285 0.000000 3.929951 5.127211 3.424164 4.614257 3.268060 3.891056 4.950424 4.777295 2.187173 3.338382 2.978746 3.434662 3.425745 3.022752 3.389362 5.464176 5.329168 4.009685 4.083677 1.842985 2.158919 4.572835 3.985549 4.869583 3.031273 3.504704 2.164767 0.980144 0.000000 2.877573 4.041231 2.941821 3.627446 1.857357 2.377893 4.632382 4.386572 3.260978 3.573796 3.158147 3.891734 3.668570 3.035879 3.571943 4.834820 4.549258 3.675268 3.452690 3.193587 3.246633 3.506971 2.746662 3.944448 2.984398 3.006434 2.154934 0.977842 1.553825 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3559,-1.5888,-.0342;-.5673,-2.566,.4345;.4726,-.5982,.9976;1.6251,-2.2184,-.1879;-.0767,-.9461,-1.2448;.14,-1.4735,-2.0233;4.5267,-.835,-.9032;-2.5258,-.2592,1.6462;1.7362,2.3221,.9592;-1.4416,1.3872,1.5437;-1.8086,1.6863,.6823;2.8377,.9268,1.3647;3.2591,.5902,.5474;-.7541,.7436,1.3064;2.084,.3262,1.4747;-2.9216,-1.1378,1.4927;-2.1596,-1.7123,1.3192;3.6717,-.3932,-.9791;3.0163,-1.0894,-.8038;1.0452,2.972,.7062;.2419,2.6545,1.1495;-2.9028,-.6396,-1.3284;-1.9359,-.7833,-1.3757;-3.106,-.8409,-.3944;-2.3907,2.1048,-1.001;-2.7018,1.1926,-1.1802;-1.4799,2.1084,-1.365;.3057,1.8102,-1.7521;.6373,2.2274,-.9295;.2623,.854,-1.5521; 0.5401422 0.4205552 0.3260825 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= 388 RedAO= T EigKep= 1.52D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 399 399 399 399 399 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.59412172531 -1012.59412173 1 1.009315991026e+03 -4.575116220790e+03 1.473474638589e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT5761.500S Tue Aug 1 20:51:12 2023 -24.65236 -24.64687 -24.64197 -19.12950 -19.12123 -19.12034 -19.11842 -19.11805 -19.11675 -19.11306 -19.10987 -19.10981 -6.85731 -1.20138 -1.16037 -1.15390 -1.02072 -1.01897 -1.01186 -1.01131 -1.00580 -1.00080 -0.99922 -0.99473 -0.98501 -0.58043 -0.54354 -0.53396 -0.53016 -0.52710 -0.52544 -0.52090 -0.51861 -0.51659 -0.51501 -0.50063 -0.49459 -0.43951 -0.42939 -0.42127 -0.41314 -0.41228 -0.40849 -0.40365 -0.40137 -0.39812 -0.39307 -0.39150 -0.38445 -0.38040 -0.37223 -0.35611 -0.32663 -0.32257 -0.32022 -0.31913 -0.31712 -0.31668 -0.31363 -0.31160 -0.30752 -0.00425 0.02174 0.02801 0.03158 0.06741 0.07289 0.08004 0.08287 0.09226 0.11075 0.11837 0.12284 0.12869 0.13386 0.13580 0.14298 0.14365 0.15296 0.16208 0.17128 0.17715 0.17847 0.17933 0.18098 0.19273 0.19699 0.19945 0.20565 0.20916 0.21249 0.22257 0.22676 0.23123 0.23851 0.24032 0.24493 0.24654 0.25003 0.25504 0.25651 0.26578 0.27031 0.27629 0.27763 0.27818 0.28189 0.28581 0.28931 0.29985 0.30919 0.31303 0.32250 0.33125 0.34365 0.35168 0.35814 0.37310 0.38121 0.38846 0.39418 0.40621 0.41549 0.43040 0.45550 0.46160 0.47816 0.49334 0.49843 0.50602 0.51486 0.51792 0.52021 0.53773 0.53995 0.54569 0.54956 0.56204 0.57071 0.57678 0.58908 0.59328 0.59899 0.60462 0.60805 0.63219 0.64568 0.66165 0.67374 0.67501 0.68242 0.69467 0.72659 0.72838 0.78942 0.94029 0.95985 0.96444 0.97202 0.98232 0.98866 0.99131 1.00122 1.00588 1.01608 1.01801 1.02941 1.04054 1.04283 1.05273 1.05819 1.06642 1.07335 1.08382 1.09358 1.09923 1.10858 1.12033 1.12791 1.13123 1.15092 1.16759 1.19089 1.20515 1.23675 1.25947 1.26387 1.27120 1.27760 1.29828 1.30368 1.31908 1.32962 1.33686 1.34538 1.35225 1.35922 1.36256 1.36682 1.37639 1.38840 1.39984 1.41122 1.41314 1.42303 1.43301 1.43851 1.44910 1.45183 1.45737 1.47123 1.48446 1.48929 1.49523 1.51238 1.51986 1.52539 1.54525 1.54897 1.56302 1.57838 1.60215 1.60872 1.62791 1.64053 1.65101 1.66579 1.67820 1.68716 1.69849 1.72298 1.73335 1.75162 1.75779 1.77718 1.80236 1.81731 1.82782 1.85865 1.96343 2.03127 2.04945 2.09171 2.10896 2.14346 2.16697 2.18212 2.22306 2.23058 2.24566 2.26202 2.28137 2.30824 2.32690 2.34305 2.35170 2.37588 2.40373 2.40897 2.42049 2.45635 2.48279 2.56301 2.63753 2.64836 2.68588 2.69027 2.70068 2.71333 2.72297 2.72861 2.74061 2.75126 2.75919 2.77442 2.78995 2.80396 2.80978 2.84897 3.06502 3.07996 3.09940 3.10972 3.11353 3.11768 3.12861 3.13692 3.14075 3.14135 3.14808 3.15128 3.15648 3.16076 3.17623 3.18301 3.20781 3.20833 3.24825 3.32271 3.32913 3.34053 3.35290 3.36953 3.37308 3.38933 3.40139 3.53774 3.66880 3.69052 3.70808 3.72613 3.75855 3.77294 3.78741 3.79207 3.81074 3.81786 3.82586 3.84630 3.85348 3.86446 3.87702 3.88800 3.91009 3.91866 3.93032 3.93984 3.94337 3.95230 3.95419 3.97005 3.97491 3.98378 4.09583 4.21250 4.23124 4.35643 4.65410 4.65831 4.99903 5.03700 5.03977 5.04251 5.04971 5.06172 5.09590 5.11373 5.15065 5.30671 5.36338 5.36800 5.39410 5.41529 5.43928 5.45223 5.47607 5.50525 5.58029 5.63536 5.67628 5.68520 5.70588 5.73838 5.75611 5.76076 5.79141 6.33700 6.35409 6.40998 6.42120 6.44340 6.46492 6.58454 6.66112 6.67128 14.55690 49.87836 49.90175 49.90390 49.91683 49.92997 49.93677 49.94026 49.96301 49.98351 66.83228 66.85205 66.85919 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.003383 -0.462439 -0.500369 -0.449510 -0.792509 0.331772 0.327609 0.363955 0.402804 -0.764608 0.422430 -0.721108 0.389747 0.336478 0.322775 -0.705098 0.320334 -0.686532 0.337905 -0.759143 0.326803 -0.786225 0.398382 0.373190 -0.800332 0.394490 0.378538 -0.821280 0.412252 0.406306 -1.00000 6.0576 -5.9968 -1.2262 8.6116 -114.6089 -121.8040 -102.8872 -10.1466 -5.0486 8.7003 -1.5088 -8.7040 10.2128 -10.1466 -5.0486 8.7003 150.3938 -67.6661 -4.3047 15.6792 -43.6985 -12.7586 16.7204 -36.4835 -6.6643 -8.5453 -2181.1211 -1813.8076 -822.2854 -193.1094 -119.7098 -19.6677 20.2210 7.5001 42.5805 -724.4449 -669.1033 -421.6636 30.7441 -37.9674 -40.8434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/CONF131 water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5941217 RMSD=2.250e-09 Dipole=0.8572209,-2.5101244,2.1079196 Quadrupole=-6.4301752,12.9596167,-6.5294415,1.9275211,5.7527245,-0.6759331 PG=C01 [X(B1F3H17O9)] 0 -0.3533546431 -0.7191723715 1.3216236578 0 -1.3589223079 -0.2606822467 2.2191123482 0 0.5217754989 0.3912910784 1.0750799901 0 0.3971610927 -1.7352376025 1.9812576438 0 -0.8882672641 -1.173079318 0.0671406458 0 -1.202892432 -2.0834823124 0.1244753346 0 3.1387850713 -3.2478306618 0.9610462721 0 -1.6191513361 2.5670960266 0.6188884399 0 2.7636753782 0.8352288893 -1.1391006783 0 -0.0726612492 2.5635469423 -0.6078762137 0 -0.5676657936 2.2100486047 -1.3799939804 0 3.2611496731 0.037869151 0.4234040125 0 3.1823561366 -0.9343778916 0.337865845 0 0.1544927817 1.7786842978 -0.0828830909 0 2.4229204531 0.2798292759 0.847225597 0 -2.3662228321 2.3154654728 1.1939432041 0 -2.0253275927 1.5675212128 1.7089483441 0 2.5758027943 -2.6935928388 0.4061413824 0 1.8042816349 -2.4894530218 0.9610582021 0 2.3598452556 1.2495680439 -1.932232067 0 1.7159036798 1.8809919045 -1.572725741 0 -3.1615455688 0.3415173069 -0.7238927133 0 -2.42701771 -0.2496394816 -0.4617619297 0 -3.0782055831 1.0828613441 -0.0932175302 0 -1.4898572744 1.3855969738 -2.7280497517 0 -2.188951423 1.0574873012 -2.1240770717 0 -0.8559897237 0.6381247918 -2.7668495211 0 0.379191167 -0.6954874862 -2.4160486601 0 1.1240990796 -0.0771289148 -2.2629864232 0 0.0229773646 -0.888929198 -1.526179175 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3534,-.7192,1.3216;-1.3589,-.2607,2.2191;.5218,.3913,1.0751;.3972,-1.7352,1.9813;-.8883,-1.1731,.0671;-1.2029,-2.0835,.1245;3.1388,-3.2478,.961;-1.6192,2.5671,.6189;2.7637,.8352,-1.1391;-.0727,2.5635,-.6079;-.5677,2.21,-1.38;3.2612,.0379,.4234;3.1824,-.9344,.3379;.1545,1.7787,-.0829;2.4229,.2798,.8472;-2.3662,2.3155,1.1939;-2.0253,1.5675,1.7089;2.5758,-2.6936,.4061;1.8043,-2.4895,.9611;2.3598,1.2496,-1.9322;1.7159,1.881,-1.5727;-3.1615,.3415,-.7239;-2.427,-.2496,-.4618;-3.0782,1.0829,-.0932;-1.4899,1.3856,-2.7281;-2.189,1.0575,-2.1241;-.856,.6381,-2.7668;.3792,-.6955,-2.416;1.1241,-.0771,-2.263;.023,-.8889,-1.5262; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point acidity/ CONF131 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1079.7566540169 30 30 30 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) -0.0346286237 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.423680 0.000000 1.435188 2.295845 0.000000 1.425054 2.305367 2.314911 0.000000 1.437321 2.384317 2.334827 2.373224 0.000000 2.004051 2.781088 3.162694 2.475699 0.964940 0.000000 4.326565 5.543930 4.483854 3.293216 4.617446 4.572278 0.000000 3.591050 3.259565 3.086390 4.942837 3.850653 4.695274 7.521197 0.000000 4.264646 5.429036 3.182105 4.684477 4.338779 5.084207 4.606810 5.029817 0.000000 3.818115 4.197928 2.811475 5.040228 3.883714 4.838248 6.822537 1.973980 3.363642 0.000000 3.990614 4.436684 3.243786 5.272019 3.693581 4.593620 7.000478 2.286621 3.611924 0.982933 0.000000 3.800599 4.965759 2.837915 3.711232 4.337163 4.951481 3.331645 5.500231 1.823372 4.307770 4.757146 0.000000 3.676322 4.961468 3.062609 3.331580 4.086593 4.538324 2.396313 5.949266 2.342698 4.870836 5.186629 0.979178 0.000000 2.910298 3.427627 1.844081 4.082550 3.134129 4.099003 5.938151 2.063950 2.968760 0.971198 1.545990 3.596954 4.087260 0.000000 2.988438 4.059133 1.917992 3.074122 3.699113 4.387953 3.601361 4.649954 2.090472 3.682474 4.198793 0.969947 1.520029 2.873575 0.000000 3.643757 2.949943 3.472335 4.966322 3.952718 4.674167 7.830046 0.975767 5.826667 2.927204 3.141826 6.119518 6.486993 2.876183 5.215354 0.000000 2.859105 2.011639 2.876289 4.104975 3.391066 4.064084 7.100354 1.533740 5.619803 3.189459 3.475512 5.651487 5.937957 2.829641 4.710374 0.969980 0.000000 3.649165 4.968700 3.766034 2.854105 3.798245 3.837982 0.965426 6.731846 3.856897 5.973283 6.092403 2.816182 1.862097 5.109124 3.009845 7.080601 6.405060 0.000000 2.814124 4.068904 3.155394 1.894633 3.127579 3.147662 1.534938 6.116017 4.047791 5.614025 5.761248 2.966293 2.169266 4.693465 2.839823 6.366678 5.628880 0.972034 0.000000 4.671720 5.774405 3.627543 5.298735 4.518512 5.294560 5.404110 4.906782 0.981740 3.065542 3.130145 2.798140 3.255686 2.926369 2.944445 5.765833 5.708680 4.589460 4.760258 0.000000 4.406806 5.330981 3.264357 5.238988 4.335691 5.207391 5.894863 4.049260 1.542555 2.143777 2.315192 3.125607 3.705017 2.160579 2.986597 4.950453 4.986428 5.057882 5.052589 0.970877 0.000000 3.632511 3.503338 4.099468 4.929010 2.843858 3.230584 7.444233 3.022456 5.960234 3.806847 3.263448 6.531425 6.557464 3.670484 5.801593 2.864804 2.951744 6.588326 5.959269 5.724543 5.184594 0.000000 2.775068 2.885834 3.386452 4.018872 1.870891 2.281477 6.480100 3.123212 5.345935 3.671289 3.217205 5.763803 5.707306 3.304821 5.051305 3.053657 2.859268 5.635102 4.994505 5.227233 4.789324 0.978627 0.000000 3.560044 3.179295 3.847473 4.931866 3.148144 3.686451 7.649663 2.199747 5.939930 3.389779 3.037952 6.445644 6.591640 3.306753 5.638411 1.919118 2.142720 6.817534 6.140978 5.743010 5.080299 0.976877 1.528211 0.000000 4.703355 5.215534 4.415779 5.956343 3.836903 4.500418 7.516809 3.551711 4.573861 2.809118 1.829593 5.858336 6.050760 3.139317 5.414346 4.124888 4.472894 6.556869 6.283063 3.933451 3.443413 2.810923 2.947597 3.091414 0.000000 4.289381 4.614089 4.245758 5.598309 3.386538 3.986727 7.512558 3.182366 5.054512 3.007618 2.123823 6.101875 6.235354 3.190349 5.541007 3.552913 3.870270 6.570806 6.168043 4.556890 4.028653 1.849072 2.128038 2.217162 0.980394 0.000000 4.337109 5.091229 4.088959 5.454150 3.363481 3.985881 6.704930 3.970714 3.973713 2.997002 2.115997 5.242982 5.331066 3.086361 4.892971 4.558745 4.718463 5.739810 5.545817 3.378172 3.096011 3.094711 2.927402 3.504903 0.980820 1.538118 0.000000 3.808855 4.969387 3.659153 4.518596 2.828564 3.299057 5.053176 4.883510 3.107966 3.754326 3.226777 4.111689 3.936858 3.408178 3.972031 5.443820 5.283798 4.096619 4.080937 2.817856 3.022621 4.059013 3.448598 4.528980 2.814534 3.123063 1.851285 0.000000 3.929951 5.127211 3.424164 4.614257 3.268060 3.891056 4.950424 4.777295 2.187173 3.338382 2.978746 3.434662 3.425745 3.022752 3.389362 5.464176 5.329168 4.009685 4.083677 1.842985 2.158919 4.572835 3.985549 4.869583 3.031273 3.504704 2.164767 0.980144 0.000000 2.877573 4.041231 2.941821 3.627446 1.857357 2.377893 4.632382 4.386572 3.260978 3.573796 3.158147 3.891734 3.668570 3.035879 3.571943 4.834820 4.549258 3.675268 3.452690 3.193587 3.246633 3.506971 2.746662 3.944448 2.984398 3.006434 2.154934 0.977842 1.553825 0.000000 BF3H17O9(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3559,-1.5888,-.0342;-.5673,-2.566,.4345;.4726,-.5982,.9976;1.6251,-2.2184,-.1879;-.0767,-.9461,-1.2448;.14,-1.4735,-2.0233;4.5267,-.835,-.9032;-2.5258,-.2592,1.6462;1.7362,2.3221,.9592;-1.4416,1.3872,1.5437;-1.8086,1.6863,.6823;2.8377,.9268,1.3647;3.2591,.5902,.5474;-.7541,.7436,1.3064;2.084,.3262,1.4747;-2.9216,-1.1378,1.4927;-2.1596,-1.7123,1.3192;3.6717,-.3932,-.9791;3.0163,-1.0894,-.8038;1.0452,2.972,.7062;.2419,2.6545,1.1495;-2.9028,-.6396,-1.3284;-1.9359,-.7833,-1.3757;-3.106,-.8409,-.3944;-2.3907,2.1048,-1.001;-2.7018,1.1926,-1.1802;-1.4799,2.1084,-1.365;.3057,1.8102,-1.7521;.6373,2.2274,-.9295;.2623,.854,-1.5521; 0.5401422 0.4205552 0.3260825 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= 660 RedAO= T EigKep= 3.89D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 727 727 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.60056479648 -1012.64035796793 -0.039793171456 -1012.64055258019 -0.000194612258 -1012.64071027673 -0.000157696539 -1012.64072168381 -0.000011407083 -1012.64072268643 -0.000001002619 -1012.64072270973 -0.000000023294 -1012.64072272076 -0.000000011033 -1012.64072272089 -0.000000000127 -1012.64072272 9 1.009180145785e+03 -4.575643307538e+03 1.474090969582e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 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. 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3.28789 3.30409 3.31535 3.32533 3.33384 3.35493 3.36511 3.37882 3.41135 3.41366 3.42178 3.43316 3.43824 3.45116 3.46155 3.47362 3.48288 3.48686 3.49372 3.50643 3.51903 3.53132 3.54668 3.55131 3.56600 3.57092 3.57787 3.60290 3.62723 3.62943 3.63842 3.66245 3.70808 3.77501 3.86473 3.88460 3.90732 3.91356 3.94977 3.95546 3.96196 3.98540 4.00561 4.03132 4.07910 4.09825 4.10999 4.11511 4.14444 4.14613 4.15318 4.16649 4.16789 4.18876 4.20116 4.20917 4.22549 4.23827 4.26807 4.27194 4.29887 4.32194 4.33136 4.35157 4.37134 4.38190 4.40745 4.42943 4.45233 4.63712 4.65968 4.68296 4.69799 4.71074 4.72061 4.72703 4.73542 4.74352 4.75094 4.75872 4.77539 4.78599 4.79033 4.79915 4.81514 4.82330 4.84427 4.85932 4.88501 4.90143 4.90755 4.91612 4.93638 4.93811 4.94903 4.96962 4.99101 5.00701 5.01141 5.01863 5.02330 5.03203 5.04210 5.04510 5.05531 5.05882 5.07913 5.09585 5.09865 5.12204 5.14013 5.17398 5.18730 5.19051 5.19504 5.20202 5.21811 5.22483 5.23116 5.23707 5.23990 5.25225 5.26585 5.27658 5.28989 5.30525 5.31192 5.32028 5.32590 5.33154 5.33708 5.35104 5.36495 5.37193 5.38005 5.39340 5.40713 5.42051 5.42534 5.43615 5.44002 5.44978 5.45851 5.46390 5.46957 5.50239 5.51561 5.52950 5.57366 5.59429 5.59700 5.60295 5.60558 5.61004 5.61337 5.62397 5.62556 5.63674 5.64207 5.64576 5.65610 5.67927 5.68079 5.70196 5.72006 5.75121 5.76087 5.78497 5.79908 5.80596 5.82283 5.83078 5.87648 5.88325 5.90883 5.92008 5.93786 5.99437 6.10112 6.45692 6.50616 6.53266 6.54842 6.59052 6.62972 6.65418 6.66305 6.68092 6.68925 6.70450 6.71322 6.75897 6.77515 6.82463 6.86976 6.88377 6.90513 6.94219 6.95835 6.98630 6.98724 6.99600 7.01169 7.02033 7.03626 7.03944 7.04832 7.05663 7.06929 7.07542 7.08982 7.09992 7.10923 7.11801 7.12998 7.14584 7.16587 7.24044 7.32936 7.38878 7.39685 7.45516 7.46350 7.65964 8.06173 8.08899 14.35173 14.36272 14.36760 14.37090 14.37729 14.38029 14.38263 14.38435 14.38773 14.39300 14.39430 14.39710 14.40110 14.40571 14.41410 14.42714 14.43612 14.44987 14.45421 14.45881 14.46096 14.46484 14.47637 14.49280 14.50663 14.52921 14.60307 14.66454 14.67723 14.68913 14.70654 14.70808 14.71692 14.72160 14.73906 14.80143 15.00330 15.08028 15.08586 15.08826 15.09124 15.09253 15.09472 15.10022 15.10510 16.04703 19.35897 19.37128 19.37659 19.39185 19.40150 19.40905 19.43125 19.44124 19.45646 19.49505 19.54730 19.57595 19.61349 19.65157 19.65502 50.00774 50.03415 50.04684 50.05484 50.05952 50.07186 50.07749 50.08411 50.20831 66.99192 67.06499 67.07815 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.280297 -0.552617 -0.472842 -0.513514 -0.948821 0.309583 0.300344 0.385178 0.425330 -0.887653 0.446173 -0.783797 0.410973 0.432926 0.357575 -0.738738 0.334218 -0.728373 0.410147 -0.768848 0.332969 -0.836365 0.457574 0.375018 -0.835289 0.405569 0.397444 -0.854862 0.413228 0.447172 -1.00000 5.8139 -5.5608 -1.2210 8.1373 -112.6151 -119.9520 -101.6341 -9.5644 -5.0957 8.4225 -1.2147 -8.5516 9.7663 -9.5644 -5.0957 8.4225 144.2518 -62.5123 -4.5449 14.9381 -40.7398 -11.9731 15.9696 -34.8871 -6.6288 -8.4974 -2147.6934 -1786.9333 -813.7971 -182.0015 -117.9095 -18.9675 18.2165 6.8311 41.4092 -714.8416 -657.6367 -417.2672 29.5633 -37.0021 -38.4549 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS12 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF131water -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.6407227 RMSD=6.597e-09 Dipole=0.8479001,-2.3928743,1.9505269 Quadrupole=-6.0851941,12.5742455,-6.4890514,1.6983997,5.4116332,-0.5605742 PG=C01 [X(B1F3H17O9)] 0 -0.3533546431 -0.7191723715 1.3216236578 0 -1.3589223079 -0.2606822467 2.2191123482 0 0.5217754989 0.3912910784 1.0750799901 0 0.3971610927 -1.7352376025 1.9812576438 0 -0.8882672641 -1.173079318 0.0671406458 0 -1.202892432 -2.0834823124 0.1244753346 0 3.1387850713 -3.2478306618 0.9610462721 0 -1.6191513361 2.5670960266 0.6188884399 0 2.7636753782 0.8352288893 -1.1391006783 0 -0.0726612492 2.5635469423 -0.6078762137 0 -0.5676657936 2.2100486047 -1.3799939804 0 3.2611496731 0.037869151 0.4234040125 0 3.1823561366 -0.9343778916 0.337865845 0 0.1544927817 1.7786842978 -0.0828830909 0 2.4229204531 0.2798292759 0.847225597 0 -2.3662228321 2.3154654728 1.1939432041 0 -2.0253275927 1.5675212128 1.7089483441 0 2.5758027943 -2.6935928388 0.4061413824 0 1.8042816349 -2.4894530218 0.9610582021 0 2.3598452556 1.2495680439 -1.932232067 0 1.7159036798 1.8809919045 -1.572725741 0 -3.1615455688 0.3415173069 -0.7238927133 0 -2.42701771 -0.2496394816 -0.4617619297 0 -3.0782055831 1.0828613441 -0.0932175302 0 -1.4898572744 1.3855969738 -2.7280497517 0 -2.188951423 1.0574873012 -2.1240770717 0 -0.8559897237 0.6381247918 -2.7668495211 0 0.379191167 -0.6954874862 -2.4160486601 0 1.1240990796 -0.0771289148 -2.2629864232 0 0.0229773646 -0.888929198 -1.526179175