Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF39 water EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 45 45 312 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(H19O9)] C1[X(H19O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 143.9946 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0819,.7482,1.8112;-3.2433,1.6923,1.9127;-3.7711,.318,2.3282;1.6132,1.4334,.6303;1.4504,-3.0896,-1.6886;-.8553,-2.953,.7687;-2.3925,-.3479,-.7528;-2.7498,.0658,.0515;.6443,1.7044,.8219;.2068,.9645,1.4405;-1.8173,-1.0599,-.408;.1648,1.6382,-.0736;1.6431,-2.443,-1.0023;1.7386,-1.5937,-1.4795;3.0024,.9852,.1513;3.2308,.1926,.6503;-.5791,-2.0949,.4316;.2456,-2.2563,-.0942;-.4516,-.0398,2.2048;-.4432,-.8405,1.6286;-1.3902,.2429,2.2046;1.8683,.0424,-2.1493;2.1779,.2066,-3.0457;1.0094,.5025,-2.0645;-.4909,1.3288,-1.4529;-.859,2.1056,-1.888;-1.2566,.7183,-1.2496;2.7567,.6543,-.7403; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5228857/Gau-3058.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5228857/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF39 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 22 24 25 25 2 3 8 21 9 15 13 17 8 11 27 10 12 19 17 25 14 18 22 16 28 18 20 20 21 23 24 28 25 26 27 0.9631 0.963 1.9164 1.8089 1.0241 1.5363 0.9624 0.9624 0.9724 0.9782 1.6352 1.059 1.018 1.4235 1.8191 1.5583 0.9788 1.6771 1.7726 0.9641 0.9822 0.9913 1.7392 0.9865 0.9803 0.9625 0.9781 1.7746 1.8187 0.9634 1.0002 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 8 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 11 11 18 10 10 20 14 14 14 23 23 24 12 12 12 24 24 26 15 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 3 8 21 8 21 21 11 27 27 10 12 12 14 18 18 16 28 28 11 18 20 18 20 20 20 21 21 23 24 28 24 28 28 24 26 27 26 27 27 22 105.1541 118.3464 114.059 117.2485 115.3299 86.454 103.547 103.2471 99.9762 108.3762 105.3009 105.8951 104.7641 107.1007 104.403 107.0181 98.9277 104.6061 118.2701 106.2211 115.1135 114.4653 87.7379 114.6716 104.7789 103.8445 104.0058 122.2023 109.7062 93.1462 106.4338 121.3074 102.0441 92.3369 113.599 105.2712 121.981 115.0011 106.9444 164.1768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 1 9 7 9 13 13 17 1 22 7 9 1 9 7 9 13 13 17 1 22 7 4 8 10 11 12 14 18 20 21 24 27 4 8 10 11 12 14 18 20 21 24 27 15 7 19 17 25 22 17 19 19 25 25 15 7 19 17 25 22 17 19 19 25 25 5 4 2 3 1 1 4 8 11 4 5 5 4 2 3 1 1 4 8 11 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.9733 177.532 174.4665 180.8088 174.4496 177.3655 171.2125 168.8536 166.2086 176.2477 173.7903 171.8004 176.7249 191.4308 188.1587 175.4374 178.5231 183.2095 174.1976 185.1533 186.4466 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 3 3 21 21 2 2 3 3 8 8 8 8 8 27 27 27 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 5 14 14 14 5 5 5 18 18 18 4 16 6 6 11 11 18 18 14 14 14 23 23 23 28 28 28 14 23 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 7 7 7 7 7 7 19 19 19 19 19 19 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 28 28 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 28 28 28 11 27 11 27 11 27 10 20 10 20 10 20 6 18 20 6 18 20 12 24 26 12 24 26 16 28 16 28 20 21 20 21 24 26 27 24 26 27 6 11 20 6 11 20 23 24 28 23 24 28 22 22 10 21 10 21 10 21 12 26 27 12 26 27 12 26 27 15 15 15 147.4552 46.0594 -80.5196 178.0846 34.1085 -67.2873 -45.5913 -152.304 -171.0314 82.2559 72.1257 -34.5869 83.4275 -146.583 -32.2607 -172.3143 -42.3248 71.9975 42.7101 140.2495 -78.1847 -63.0377 34.5017 176.0675 -7.8713 99.6497 -119.2144 -11.6934 -63.1282 -171.2932 48.9158 -59.2492 9.5207 -116.8587 125.3767 -103.0643 130.5563 12.7917 56.3794 -76.6137 -174.6179 166.8912 33.8981 -64.1061 -30.226 96.2943 -160.5672 -142.8917 -16.3714 86.7671 -19.5413 90.7685 169.8057 -83.637 -71.1653 35.392 43.318 149.8753 83.5189 -158.9216 -22.1591 -138.2634 -20.7039 116.0586 -10.8341 106.7254 -116.5121 -75.8556 152.9891 35.0626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 321 A 312 A 476 321 625.5873366789 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.71D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 Berny optimization. local minimum Step number 26 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00121 0.00235 0.00288 0.00313 0.00394 0.00407 0.00635 0.00717 0.00720 0.00963 0.01021 0.01175 0.01490 0.01643 0.01917 0.02148 0.02601 0.02922 0.03105 0.03260 0.03365 0.03550 0.03730 0.03781 0.03909 0.04177 0.04531 0.04701 0.04958 0.05149 0.05280 0.05381 0.05455 0.05758 0.05996 0.06078 0.06160 0.06371 0.06539 0.06652 0.06756 0.06993 0.07041 0.07447 0.07539 0.07773 0.07904 0.08067 0.08291 0.08510 0.08774 0.09069 0.09802 0.10257 0.10457 0.11514 0.12502 0.19027 0.35219 0.38765 0.40837 0.44839 0.45634 0.46080 0.47966 0.48929 0.49570 0.50352 0.50898 0.52277 0.54753 0.54803 0.54821 0.54900 0.54943 0.54970 0.64105 -1.88918054e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.82611 1.82589 3.52459 3.43383 1.92763 2.96272 1.82390 1.82371 1.84589 1.85178 3.20391 1.97093 1.91663 2.80767 3.45270 3.00491 1.85369 3.27915 3.38632 1.82588 1.85932 1.86766 3.35029 1.86071 1.85344 1.82341 1.85385 3.37012 3.42245 1.82469 1.88178 1.84081 2.03526 2.00036 2.07291 2.06526 1.43848 1.81624 1.79245 1.77452 1.90528 1.84960 1.84977 1.83844 1.91749 1.85638 1.92908 1.72128 1.84002 2.08969 1.85515 2.05981 1.98975 1.45215 2.00243 1.81512 1.82190 1.82433 2.14284 1.97785 1.46511 1.86612 2.15155 1.82228 1.59908 2.02413 1.82574 2.12509 1.98990 1.87084 2.86202 3.08611 2.98762 3.08994 3.05612 3.14578 3.02710 3.06791 3.01124 2.99287 2.89440 3.05135 2.99329 3.08208 3.08782 3.29269 3.28907 3.01761 3.11188 3.23006 3.04063 3.25380 3.27389 2.48943 0.67950 -1.50725 2.96600 0.52973 -1.28020 -0.69823 -2.55773 -2.93843 1.48526 1.29937 -0.56012 1.51147 -2.49828 -0.52997 -2.94694 -0.67349 1.29482 0.82819 2.49757 -1.32317 -1.03022 0.63916 3.10160 -0.16890 1.73907 -2.13014 -0.22217 -1.01222 -2.90877 0.96341 -0.93315 0.10557 -2.10675 2.10539 -1.87817 2.19269 0.12164 0.78394 -1.57413 3.10729 2.76199 0.40392 -1.19785 -0.41120 1.90819 -2.59343 -2.46681 -0.14742 1.63414 -0.09413 1.89886 2.90909 -1.50443 -1.29858 0.57108 0.65732 2.52699 1.35514 -2.83152 -0.46836 -2.44272 -0.34619 2.01697 -0.13734 1.95918 -1.96084 -1.59416 2.49762 0.37054 0.00003 0.00003 -0.00000 0.00002 0.00004 -0.00000 0.00003 0.00002 0.00003 0.00001 0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00029 0.00068 0.00006 -0.00018 0.00001 0.00001 -0.00000 -0.00002 0.00023 0.00016 -0.00007 -0.00036 0.00007 0.00034 -0.00004 -0.00015 0.00065 0.00001 -0.00002 0.00002 -0.00020 0.00005 -0.00004 0.00000 0.00007 0.00041 -0.00092 0.00001 -0.00003 -0.00001 -0.00021 0.00033 -0.00020 0.00048 -0.00041 0.00001 0.00033 0.00041 -0.00014 -0.00004 0.00007 -0.00000 -0.00003 0.00030 -0.00030 0.00001 0.00002 0.00049 0.00003 -0.00061 0.00058 0.00014 -0.00065 -0.00014 -0.00025 0.00002 0.00010 0.00015 -0.00043 0.00002 0.00005 0.00004 0.00012 -0.00017 -0.00020 -0.00019 0.00038 0.00004 -0.00016 0.00004 0.00012 0.00012 -0.00008 0.00007 -0.00041 -0.00006 -0.00002 0.00027 0.00009 -0.00014 0.00009 0.00036 0.00024 0.00075 0.00016 0.00014 -0.00026 -0.00030 -0.00012 0.00001 0.00011 0.00058 0.00003 -0.00003 -0.00057 0.00035 -0.00019 0.00050 0.00068 -0.00023 -0.00006 0.00013 0.00031 -0.00086 0.00053 -0.00019 -0.00053 0.00086 0.00014 -0.00053 -0.00045 -0.00022 -0.00070 -0.00063 -0.00040 0.00010 0.00005 0.00009 0.00004 -0.00028 -0.00021 -0.00029 -0.00022 -0.00002 0.00020 0.00037 0.00017 0.00040 0.00056 0.00057 -0.00061 -0.00069 0.00066 -0.00051 -0.00059 0.00032 0.00060 0.00050 0.00028 0.00056 0.00046 -0.00016 -0.00048 -0.00045 -0.00072 0.00011 -0.00016 0.00082 0.00054 -0.00035 -0.00053 -0.00020 -0.00008 -0.00026 0.00007 0.00006 -0.00012 0.00021 0.00003 0.00019 0.00008 0.00002 0.00002 -0.00013 0.00027 0.00004 0.00001 0.00002 0.00002 0.00003 0.00000 0.00019 0.00002 0.00005 0.00012 0.00018 0.00000 0.00004 0.00011 -0.00008 0.00001 -0.00003 0.00002 0.00028 -0.00001 -0.00000 0.00002 0.00001 0.00045 0.00004 0.00003 0.00001 0.00000 -0.00004 -0.00002 -0.00008 -0.00001 0.00016 0.00002 0.00006 -0.00010 0.00003 -0.00003 -0.00007 0.00000 0.00001 -0.00004 -0.00002 -0.00010 0.00007 0.00010 0.00004 -0.00014 -0.00010 0.00012 -0.00004 0.00016 -0.00013 -0.00001 0.00001 -0.00004 0.00004 0.00003 0.00008 -0.00015 0.00009 0.00009 -0.00013 0.00004 0.00003 -0.00011 0.00011 0.00023 -0.00019 0.00019 -0.00004 -0.00001 0.00022 -0.00014 -0.00025 -0.00006 -0.00001 -0.00002 -0.00011 -0.00004 0.00014 -0.00010 0.00004 0.00008 0.00008 0.00016 0.00010 0.00003 -0.00026 0.00011 0.00023 0.00004 0.00016 0.00008 0.00020 -0.00012 -0.00026 -0.00011 -0.00024 -0.00010 -0.00023 -0.00025 -0.00019 -0.00018 -0.00019 -0.00013 -0.00012 0.00000 0.00011 -0.00004 -0.00003 0.00007 -0.00008 -0.00023 -0.00017 -0.00020 -0.00014 0.00011 0.00008 0.00007 0.00004 -0.00002 -0.00016 0.00002 -0.00000 -0.00015 0.00004 0.00007 -0.00010 -0.00015 0.00007 -0.00009 -0.00014 0.00024 0.00024 0.00010 0.00023 0.00023 0.00009 -0.00002 -0.00006 0.00010 -0.00006 0.00023 0.00007 0.00013 -0.00002 -0.00012 0.00008 -0.00002 -0.00015 0.00006 -0.00005 -0.00012 0.00009 -0.00002 0.00031 0.00023 0.00028 0.00003 0.00003 0.00016 0.00095 0.00010 -0.00017 0.00003 0.00003 0.00002 -0.00002 0.00042 0.00017 -0.00002 -0.00024 0.00025 0.00034 0.00001 -0.00004 0.00058 0.00002 -0.00005 0.00004 0.00008 0.00004 -0.00004 0.00002 0.00008 0.00086 -0.00088 0.00003 -0.00003 -0.00001 -0.00025 0.00031 -0.00027 0.00047 -0.00025 0.00003 0.00039 0.00032 -0.00011 -0.00007 -0.00000 -0.00000 -0.00002 0.00026 -0.00032 -0.00010 0.00009 0.00059 0.00007 -0.00075 0.00049 0.00026 -0.00069 0.00003 -0.00038 0.00001 0.00012 0.00011 -0.00039 0.00005 0.00014 -0.00011 0.00020 -0.00008 -0.00033 -0.00014 0.00041 -0.00008 -0.00005 0.00027 -0.00006 0.00031 -0.00012 0.00005 -0.00019 -0.00020 -0.00026 0.00021 0.00008 -0.00016 -0.00002 0.00032 0.00038 0.00064 0.00020 0.00022 -0.00019 -0.00015 -0.00002 0.00005 -0.00015 0.00069 0.00026 0.00001 -0.00041 0.00043 0.00001 0.00038 0.00042 -0.00034 -0.00030 0.00004 0.00008 -0.00111 0.00034 -0.00037 -0.00072 0.00073 0.00002 -0.00052 -0.00035 -0.00026 -0.00074 -0.00056 -0.00047 -0.00013 -0.00013 -0.00012 -0.00011 -0.00017 -0.00013 -0.00022 -0.00018 -0.00004 0.00004 0.00039 0.00017 0.00025 0.00060 0.00064 -0.00071 -0.00084 0.00074 -0.00060 -0.00074 0.00057 0.00084 0.00060 0.00051 0.00078 0.00054 -0.00018 -0.00054 -0.00036 -0.00079 0.00034 -0.00009 0.00095 0.00052 -0.00047 -0.00044 -0.00022 -0.00022 -0.00020 0.00002 -0.00006 -0.00003 0.00019 0.00033 0.00043 0.00036 1.82614 1.82592 3.52475 3.43478 1.92774 2.96256 1.82393 1.82373 1.84591 1.85177 3.20432 1.97110 1.91662 2.80743 3.45296 3.00525 1.85370 3.27910 3.38690 1.82590 1.85927 1.86770 3.35037 1.86074 1.85340 1.82343 1.85393 3.37098 3.42156 1.82472 1.88175 1.84080 2.03501 2.00067 2.07263 2.06573 1.43823 1.81627 1.79284 1.77484 1.90517 1.84952 1.84977 1.83844 1.91747 1.85664 1.92876 1.72119 1.84010 2.09028 1.85522 2.05906 1.99024 1.45241 2.00174 1.81515 1.82152 1.82434 2.14295 1.97796 1.46472 1.86617 2.15169 1.82217 1.59928 2.02405 1.82541 2.12495 1.99031 1.87076 2.86196 3.08638 2.98755 3.09025 3.05600 3.14584 3.02691 3.06771 3.01098 2.99308 2.89448 3.05119 2.99327 3.08240 3.08820 3.29333 3.28928 3.01782 3.11169 3.22991 3.04061 3.25385 3.27374 2.49012 0.67976 -1.50723 2.96559 0.53016 -1.28019 -0.69785 -2.55731 -2.93877 1.48496 1.29941 -0.56005 1.51036 -2.49793 -0.53034 -2.94765 -0.67276 1.29483 0.82767 2.49722 -1.32343 -1.03096 0.63860 3.10113 -0.16904 1.73894 -2.13025 -0.22227 -1.01238 -2.90890 0.96319 -0.93333 0.10554 -2.10671 2.10578 -1.87800 2.19294 0.12224 0.78458 -1.57483 3.10645 2.76273 0.40332 -1.19858 -0.41063 1.90903 -2.59283 -2.46630 -0.14664 1.63468 -0.09431 1.89832 2.90874 -1.50521 -1.29824 0.57099 0.65828 2.52751 1.35467 -2.83196 -0.46858 -2.44294 -0.34639 2.01699 -0.13740 1.95915 -1.96065 -1.59383 2.49805 0.37091 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.001344 0.000363 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.202752e-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 1 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 22 24 25 25 2 3 8 21 9 15 13 17 8 11 27 10 12 19 17 25 14 18 22 16 28 18 20 20 21 23 24 28 25 26 27 0.9663 0.9662 1.8651 1.8171 1.0201 1.5678 0.9652 0.9651 0.9768 0.9799 1.6954 1.043 1.0142 1.4858 1.8271 1.5901 0.9809 1.7352 1.792 0.9662 0.9839 0.9883 1.7729 0.9846 0.9808 0.9649 0.981 1.7834 1.8111 0.9656 0.9958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 8 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 11 11 18 10 10 20 14 14 14 23 23 24 12 12 12 24 24 26 15 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 3 8 21 8 21 21 11 27 27 10 12 12 14 18 18 16 28 28 11 18 20 18 20 20 20 21 21 23 24 28 24 28 28 24 26 27 26 27 27 22 105.4704 116.6119 114.6124 118.7688 118.3308 82.4187 104.063 102.7 101.6728 109.1645 105.974 105.9842 105.3347 109.8641 106.3628 110.5281 98.6222 105.4251 119.7305 106.2921 118.0183 114.0043 83.202 114.7308 103.9987 104.3874 104.5264 122.7756 113.3225 83.9446 106.9206 123.2748 104.4088 91.6205 115.974 104.6073 121.7586 114.0126 107.191 163.9816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 9 1 9 7 9 13 13 17 1 22 7 9 1 9 7 9 13 13 17 1 22 4 8 10 11 12 14 18 20 21 24 27 4 8 10 11 12 14 18 20 21 24 15 7 19 17 25 22 17 19 19 25 25 15 7 19 17 25 22 17 19 19 25 5 4 2 3 1 1 4 8 11 4 5 5 4 2 3 1 1 4 8 11 4 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.8213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 171.1777 177.0404 175.103 180.2402 173.4403 175.7782 172.5315 171.4786 165.8366 174.8295 171.5026 176.59 176.9191 188.6571 188.4501 172.8962 178.2976 185.0687 174.2152 186.4292 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2 2 3 3 21 21 2 2 3 3 8 8 8 8 8 27 27 27 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 5 14 14 14 5 5 5 18 18 18 4 16 6 6 11 11 18 18 14 14 14 23 23 23 28 28 28 14 23 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 7 7 7 7 7 7 19 19 19 19 19 19 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 28 28 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 28 28 11 27 11 27 11 27 10 20 10 20 10 20 6 18 20 6 18 20 12 24 26 12 24 26 16 28 16 28 20 21 20 21 24 26 27 24 26 27 6 11 20 6 11 20 23 24 28 23 24 28 22 22 10 21 10 21 10 21 12 26 27 12 26 27 12 26 27 15 15 142.6339 38.9324 -86.3589 169.9395 30.3514 -73.3501 -40.0056 -146.5469 -168.3596 85.0991 74.4486 -32.0927 86.6007 -143.1406 -30.3648 -168.847 -38.5883 74.1875 47.4519 143.1002 -75.8121 -59.0274 36.6209 177.7087 -9.6774 99.6413 -122.048 -12.7292 -57.9958 -166.6605 55.1993 -53.4654 6.0489 -120.7078 120.6298 -107.6113 125.632 6.9696 44.9166 -90.1909 178.0345 158.2504 23.143 -68.6317 -23.5598 109.3314 -148.5926 -141.3379 -8.4466 93.6294 -5.3933 108.7968 166.6789 -86.1973 -74.4032 32.7207 37.6619 144.7857 77.6438 -162.2341 -26.8349 -139.9574 -19.8353 115.5639 -7.8692 112.2529 -112.3479 -91.3388 143.1032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0270446595 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.0819,.7482,1.8112;-3.2433,1.6923,1.9127;-3.7711,.318,2.3282;1.6132,1.4334,.6303;1.4504,-3.0895,-1.6886;-.8553,-2.953,.7687;-2.3925,-.3479,-.7528;-2.7498,.0658,.0515;.6443,1.7043,.8219;.2068,.9645,1.4405;-1.8173,-1.06,-.408;.1648,1.6382,-.0737;1.6431,-2.443,-1.0023;1.7386,-1.5937,-1.4795;3.0024,.9852,.1513;3.2308,.1926,.6503;-.5791,-2.0949,.4316;.2456,-2.2563,-.0942;-.4515,-.0398,2.2048;-.4432,-.8405,1.6286;-1.3902,.2429,2.2046;1.8683,.0424,-2.1493;2.1779,.2066,-3.0457;1.0094,.5025,-2.0645;-.4909,1.3287,-1.4529;-.859,2.1056,-1.888;-1.2566,.7183,-1.2496;2.7567,.6543,-.7403; 0.000000 0.963074 0.000000 0.963009 1.529640 0.000000 4.889527 5.029571 5.754772 0.000000 6.893375 7.606912 7.416867 5.085385 0.000000 4.443403 5.346933 4.651212 5.035163 3.372349 0.000000 2.872420 3.462727 3.440387 4.596907 4.812519 3.385946 0.000000 1.916439 2.520497 2.508007 4.608812 5.534040 3.635493 0.972419 0.000000 3.972099 4.037761 4.866932 1.024086 5.471176 4.893102 3.989201 3.846908 0.000000 3.316626 3.557550 4.126775 1.689353 5.269946 4.114111 3.645442 3.388038 1.058960 0.000000 3.129490 3.872154 3.633583 4.366146 4.054239 2.427694 0.978162 1.532323 3.900480 3.407688 0.000000 3.858219 3.945058 4.796180 1.623370 5.158753 4.778023 3.308438 3.314101 1.018015 1.657785 3.364644 0.000000 6.358102 7.033790 6.930316 4.206289 0.962378 3.104585 4.553906 5.167423 4.639577 4.431781 3.773653 4.438937 0.000000 6.288975 6.864706 6.964969 3.691986 1.537628 3.691918 4.375713 5.024366 4.167894 4.173357 3.752046 3.859930 0.978790 0.000000 6.311104 6.527714 7.145952 1.536342 4.732603 5.547262 5.630236 5.826086 2.554876 3.078549 5.265457 2.920447 3.864046 3.302634 0.000000 6.442555 6.764351 7.201252 2.038809 4.406047 5.157998 5.820893 6.011883 3.000775 3.219376 5.307787 3.466184 3.492631 3.154968 0.964063 0.000000 4.031211 4.861476 4.428108 4.158681 3.098911 0.962403 2.782663 3.086262 4.010420 3.315921 1.819096 3.839925 2.667498 3.045557 4.732109 4.449294 0.000000 4.871350 5.638345 5.350623 4.001111 2.165149 1.562662 3.321995 3.792889 4.084695 3.567887 2.405290 3.895414 1.677058 2.141766 4.262296 3.932264 0.991304 0.000000 2.773923 3.298372 3.341101 2.985339 5.298767 3.272969 3.551022 3.151223 2.480991 1.423461 3.119772 2.896042 4.522016 4.559147 4.146950 4.003755 2.717386 3.268682 0.000000 3.085484 3.786321 3.592599 3.224267 4.432559 2.317732 3.116678 2.937582 2.882672 1.927675 2.466624 3.067838 3.720535 3.871449 4.169867 3.939881 1.739218 2.333857 0.986535 0.000000 1.808857 2.370627 2.385343 3.593821 5.859241 3.544256 3.177998 2.552623 2.861249 1.911808 2.950509 3.091150 5.167107 5.170606 4.905268 4.875620 3.044125 3.769096 0.980288 1.549944 0.000000 6.378716 6.734217 7.206011 3.118695 3.193105 4.990438 4.500784 5.115740 3.617748 4.061615 4.222658 3.123591 2.746488 1.772650 2.732691 3.117182 4.149528 3.484290 4.934206 4.516070 5.441852 0.000000 7.179747 7.495475 8.017624 3.916319 3.638121 5.808014 5.143328 5.821933 4.421965 4.958358 4.952121 3.864635 3.388499 2.426388 3.392198 3.843168 4.998988 4.302471 5.877329 5.460426 6.348091 0.962550 0.000000 5.640936 5.942953 6.494841 2.914348 3.638455 4.841901 3.743880 4.335853 3.147887 3.625222 3.629782 2.442704 3.194596 2.295237 3.019084 3.521530 3.937010 3.475077 4.544823 4.189597 4.904107 0.978056 1.554275 0.000000 4.207743 4.362935 5.106710 2.962781 4.831697 4.837523 2.630114 2.993509 2.569973 2.998545 2.925266 1.558254 4.356930 3.675920 3.859349 4.423305 3.909030 3.903984 3.905590 3.768821 3.919847 2.775844 3.304318 1.818663 0.000000 4.524164 4.505659 5.426995 3.592397 5.688749 5.713744 3.108029 3.390801 3.124828 3.676507 3.623434 2.135034 5.266298 4.538633 4.508217 5.179656 4.806513 4.843918 4.638935 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3.411076 0.000000 1.865135 2.455041 2.479305 4.596069 5.700898 3.692456 0.976802 0.000000 4.034364 4.055172 4.943691 1.020060 5.397637 4.932996 3.985761 3.863692 0.000000 3.379840 3.583176 4.216228 1.681315 5.245512 4.180352 3.608202 3.365742 1.042970 0.000000 3.149325 3.848943 3.704858 4.294846 4.220019 2.453262 0.979921 1.542582 3.869968 3.359118 0.000000 3.886394 3.896881 4.839886 1.624390 5.180764 4.863510 3.337471 3.353824 1.014239 1.642880 3.378929 0.000000 6.436493 7.033888 7.091543 3.987816 0.965164 3.172403 4.583129 5.199205 4.493697 4.343961 3.807111 4.365079 0.000000 6.356519 6.848024 7.100037 3.557344 1.547426 3.763397 4.387101 5.048609 4.084193 4.144986 3.771580 3.821498 0.980932 0.000000 6.400375 6.569956 7.268373 1.567806 4.451587 5.515082 5.604640 5.832603 2.581307 3.124401 5.206450 2.947904 3.582930 3.118278 0.000000 6.622411 6.902973 7.424871 2.110448 4.096406 5.166937 5.846321 6.076293 3.086373 3.349013 5.301096 3.555095 3.220733 3.009148 0.966214 0.000000 4.164646 4.957550 4.627822 4.125003 3.198779 0.965065 2.798369 3.121933 4.029341 3.349053 1.827093 3.913053 2.721590 3.121070 4.699947 4.461377 0.000000 4.964967 5.681068 5.515474 3.905853 2.254061 1.563099 3.328494 3.810584 4.042596 3.547971 2.405043 3.917190 1.735249 2.220896 4.163907 3.869048 0.988323 0.000000 2.787648 3.308704 3.390673 3.040299 5.364923 3.346415 3.460408 3.048715 2.527137 1.485755 3.034238 2.936512 4.544463 4.635396 4.265752 4.213633 2.749714 3.285950 0.000000 3.128613 3.812223 3.683158 3.249627 4.528035 2.383688 3.044213 2.860080 2.916925 1.970980 2.390518 3.126727 3.776051 3.975581 4.250723 4.101707 1.772896 2.363477 0.984644 0.000000 1.817107 2.387109 2.429374 3.641695 5.950085 3.650582 3.067798 2.426174 2.910420 1.973222 2.866127 3.113230 5.191598 5.221969 5.004272 5.066343 3.098693 3.796195 0.980797 1.554332 0.000000 6.395585 6.652973 7.266346 3.119155 3.245056 5.077062 4.480203 5.113398 3.609682 4.090324 4.221327 3.112445 2.763901 1.791965 2.742571 3.183930 4.246637 3.578665 5.049257 4.652472 5.498269 0.000000 7.194909 7.408038 8.070953 3.942694 3.703624 5.890815 5.143623 5.836588 4.435736 4.998143 4.969501 3.877376 3.421614 2.452400 3.419452 3.902691 5.098414 4.402104 5.996026 5.598814 6.406784 0.964909 0.000000 5.649150 5.844788 6.539431 2.933056 3.783898 4.971781 3.756446 4.356883 3.153602 3.658155 3.669444 2.443645 3.259765 2.359130 3.055419 3.620006 4.077030 3.610447 4.652993 4.331313 4.952772 0.981016 1.563472 0.000000 4.178471 4.225346 5.095710 2.998484 5.004119 4.973070 2.683216 3.038265 2.597633 3.013267 2.993767 1.590129 4.405310 3.720593 3.915049 4.537901 4.046511 4.016556 3.953922 3.858056 3.918541 2.768807 3.316154 1.811080 0.000000 4.459098 4.324058 5.363084 3.667188 5.881276 5.848299 3.177367 3.443143 3.183055 3.699503 3.701009 2.192205 5.325234 4.592022 4.601560 5.318966 4.942570 4.959029 4.675525 4.684144 4.509475 3.429728 3.785022 2.460334 0.965584 0.000000 3.535811 3.734271 4.388360 3.500389 4.882797 4.335527 1.695434 2.134669 2.987095 3.067642 2.122973 2.078166 4.348648 3.823960 4.504378 4.978396 3.471858 3.623959 3.639482 3.427227 3.461903 3.289766 3.895300 2.395706 0.995793 1.578711 0.000000 6.436478 6.644289 7.320024 1.971958 3.835662 5.299199 5.216498 5.594997 2.850589 3.408311 4.841209 2.878874 3.051813 2.391104 0.983911 1.551569 4.461978 3.827002 4.520895 4.341127 5.181547 1.783390 2.449448 2.239102 3.446624 4.151458 4.051732 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6773,-.4133,-.0554;-3.8892,-1.3312,.1599;-4.5252,.0091,-.2458;.995,-1.6916,-1.0361;2.6243,2.8056,.0993;-.6859,3.0305,-.8703;-1.7378,.8773,1.5571;-2.4764,.4547,1.0774;.0278,-1.8491,-.7527;-.5824,-1.135,-1.206;-1.2825,1.4097,.872;-.0067,-1.6551,.2422;2.2744,2.0207,-.3401;2.4403,1.28,.2812;2.5272,-1.436,-1.2484;2.6674,-.7573,-1.9217;-.4346,2.1493,-.5676;.5511,2.1512,-.4963;-1.4905,-.095,-1.7547;-1.1139,.7509,-1.4198;-2.3244,-.2093,-1.2512;2.5876,-.2399,1.2189;3.2414,-.361,1.9182;1.7309,-.5644,1.5698;.0224,-1.139,1.7459;-.2302,-1.7835,2.4192;-.6509,-.4059,1.7729;2.7239,-.9974,-.3898; 0.9461051 0.5497877 0.5085102 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= 321 321 321 321 321 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 312 RedAO= T EigKep= 1.83D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 320 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 -1.08348472e+00 4.26426803e-01 1.26270474e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 1 0.002420240 -0.001556801 -0.002218446 -0.000301861 0.003267507 0.000059077 -0.002383917 -0.001765307 0.001677490 -0.002150644 0.000796409 0.000795119 -0.000284701 -0.002770885 -0.001975117 -0.000934999 -0.002517037 0.001058770 -0.001530083 -0.000945571 -0.001902005 -0.001463715 0.001378068 0.003057614 0.000692981 0.000872148 0.000004794 0.000898423 0.001676997 -0.001546080 0.001699903 -0.001972854 0.001194145 0.000868867 -0.000033709 0.001292929 0.001310372 -0.000598201 0.001903036 0.000889021 0.003046404 -0.001375664 0.001857837 0.001170420 0.000049473 0.001615710 -0.001637032 0.001926148 -0.000813826 0.001938009 -0.000173590 0.000072248 -0.000272322 0.000190289 -0.000545870 -0.001303370 0.002330233 0.000189745 -0.000904344 -0.000500712 -0.001582619 0.000436340 -0.000227533 0.000942492 -0.000754730 0.001659296 0.001101989 0.000153712 -0.002646259 -0.002570605 0.001597952 0.000403224 0.001225525 -0.000768265 -0.000900762 -0.000871379 0.001779057 -0.001522919 0.000186418 0.000686306 -0.000468434 -0.000537553 -0.000998903 -0.002144116 0.003267507 0.001481866 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -688.771573229004 -688.771575248960 -0.000002019956 -688.771575254759 -0.000000005798 -688.771575269278 -0.000000014519 -688.771575270220 -0.000000000942 -688.771575270219 0.000000000001 -688.771575270 6 6.863576598452e+02 -2.858445629325e+03 8.609529243707e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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) PT23566.700S Tue Aug 1 12:47:15 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.653813 0.325246 0.336184 0.511937 0.325222 0.344328 -0.709605 0.372289 -0.687374 0.510478 0.375368 0.456434 -0.748457 0.423968 -0.673846 0.311118 -0.799174 0.466120 -0.727222 0.409057 0.392218 -0.722138 0.355403 0.389106 -0.770649 0.353525 0.440037 0.394240 1.00000 -19.17594 -19.14787 -19.14114 -19.13848 -19.13750 -19.13188 -19.13030 -19.12848 -19.12017 -1.08108 -1.03745 -1.03415 -1.02895 -1.02678 -1.01817 -1.01486 -1.00706 -1.00226 -0.57582 -0.57161 -0.55293 -0.54948 -0.54725 -0.54341 -0.54040 -0.53935 -0.53535 -0.52811 -0.45623 -0.44568 -0.42775 -0.41792 -0.41140 -0.40349 -0.39717 -0.38891 -0.37583 -0.34519 -0.34224 -0.33850 -0.33586 -0.33462 -0.33326 -0.32575 -0.32243 0.00064 0.02582 0.04313 0.05124 0.06254 0.07967 0.08472 0.10015 0.10544 0.10964 0.11738 0.12421 0.13529 0.13747 0.14324 0.14973 0.15287 0.16143 0.16363 0.17093 0.17367 0.18685 0.19933 0.20251 0.20846 0.20954 0.21551 0.22335 0.22720 0.23412 0.23938 0.24557 0.24838 0.25695 0.25913 0.26616 0.27535 0.27670 0.28139 0.28446 0.28880 0.29334 0.29898 0.30431 0.31828 0.32999 0.34404 0.36215 0.36994 0.40094 0.42113 0.43198 0.44784 0.46444 0.48795 0.49856 0.50776 0.51636 0.52638 0.53881 0.54451 0.54729 0.55856 0.56491 0.57725 0.59429 0.60015 0.60874 0.62070 0.63654 0.64485 0.66426 0.67098 0.67639 0.91776 0.92253 0.93931 0.94904 0.95810 0.96869 0.97534 1.00106 1.01391 1.01742 1.02464 1.02940 1.03858 1.04532 1.05213 1.05503 1.06218 1.06723 1.07587 1.08188 1.08473 1.09456 1.10066 1.11483 1.12187 1.13495 1.14582 1.19788 1.22881 1.23392 1.24832 1.26354 1.27067 1.28775 1.29348 1.30551 1.32277 1.33681 1.34009 1.36362 1.37513 1.38164 1.39126 1.41191 1.41789 1.44370 1.45400 1.46710 1.48867 1.51154 1.52336 1.54384 1.56373 1.56992 1.57890 1.59132 1.60567 1.61559 1.63132 1.64493 1.65543 1.67511 1.69429 1.70344 1.71570 1.73565 1.73916 1.76477 1.79110 1.80005 1.82759 1.85535 1.87774 1.97274 2.01709 2.02506 2.03169 2.04799 2.05774 2.10813 2.16476 2.18339 2.19662 2.21665 2.27672 2.30522 2.30938 2.34121 2.36959 2.38792 2.41661 2.44695 2.45795 2.54370 2.55541 2.56030 2.58437 2.60301 2.62040 2.64518 2.68138 2.69939 2.70788 2.73732 2.74744 2.76150 2.76530 2.79349 2.80772 2.87092 2.87462 2.91944 3.07746 3.08254 3.08993 3.09723 3.10225 3.10760 3.11991 3.12802 3.12888 3.13686 3.15131 3.15536 3.16573 3.17365 3.18277 3.18971 3.27919 3.28830 3.30064 3.30917 3.31166 3.31526 3.31748 3.32637 3.34621 3.35567 3.49387 3.65797 3.67871 3.68703 3.69371 3.70125 3.72812 3.73136 3.76674 3.86381 3.87744 3.89361 3.91046 3.91132 3.91923 3.92719 3.93421 3.93842 3.95248 4.96206 4.98018 4.99234 4.99782 5.00384 5.00940 5.02170 5.04096 5.17026 5.37277 5.39295 5.40202 5.41816 5.43917 5.45200 5.48257 5.49234 5.60205 5.62265 5.64924 5.65650 5.66415 5.67089 5.68621 5.71492 5.75870 5.76835 49.85473 49.86977 49.88463 49.89333 49.90571 49.92142 49.92981 49.94865 49.97719 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.663904 0.326090 0.342662 0.518670 0.329418 0.348402 -0.734577 0.385868 -0.655860 0.510159 0.379972 0.451849 -0.741481 0.411216 -0.686793 0.316680 -0.781117 0.443317 -0.739097 0.396887 0.399258 -0.734957 0.359829 0.395138 -0.758789 0.356981 0.430861 0.393317 1.00000 -9.24658560e-01 6.39872581e-02 1.37245240e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3502 0.1626 3.4884 4.2094 -14.9730 -43.4854 -56.3317 11.6083 9.5201 -12.3274 23.2904 -5.2220 -18.0684 11.6083 9.5201 -12.3274 -114.1063 57.3008 25.2497 -10.9042 -4.3525 22.3831 36.3240 -21.6756 12.8306 13.0534 -717.8229 -542.4345 -541.4401 145.7901 143.3092 91.8023 -78.2596 11.1403 -65.1512 -322.4122 -322.2631 -197.7784 -32.8743 46.6876 8.0049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -688.7715753 7.903E-9 2.115E-5 0.9881334,1.0884465,-2.0765798,-10.8252692,-18.3045281,-0.8875104 C01 [X(H19O9)] -1.4211574 0.2972051 -0.796677 0.000024982 -0.000006249 -0.000003845 -0.000003667 0.000032236 -0.000000345 -0.000027538 -0.000015190 0.000010068 0.000033521 -0.000036140 -0.000013111 -0.000004358 -0.000025528 -0.000023615 -0.000003140 -0.000015391 0.000030761 -0.000004619 -0.000002052 -0.000013483 -0.000025718 0.000008669 0.000021116 0.000021781 0.000051195 0.000034586 -0.000037932 -0.000007815 0.000004649 0.000008794 0.000005247 -0.000011175 -0.000020180 -0.000011187 -0.000012256 0.000000292 -0.000011746 0.000031617 -0.000002147 0.000038264 -0.000016391 0.000021726 -0.000023445 -0.000025342 -0.000000633 -0.000007058 0.000022107 -0.000030153 -0.000003425 -0.000029933 0.000017545 0.000004111 -0.000021233 0.000013753 -0.000020566 0.000008287 -0.000001906 -0.000018179 0.000026226 0.000016134 0.000004452 -0.000004318 0.000011931 -0.000025994 -0.000028737 0.000001787 0.000001287 -0.000026142 -0.000020294 0.000020633 0.000014949 0.000057326 -0.000015819 -0.000010488 -0.000022124 0.000019188 -0.000012078 -0.000009750 0.000014315 0.000017811 -0.000015415 0.000046185 0.000030317 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1469,.8192,1.7701;-3.2525,1.7797,1.7736;-3.8918,.4762,2.281;1.6376,1.3201,.6371;1.7273,-3.0645,-1.5847;-.8124,-3.0541,.76;-2.3813,-.3874,-.6763;-2.7441,.029,.1293;.6926,1.6429,.8452;.2155,.9389,1.4489;-1.7846,-1.0859,-.3353;.1946,1.6365,-.0383;1.7584,-2.3346,-.9539;1.7762,-1.5202,-1.5003;3.0311,.8453,.0977;3.3172,.0447,.5568;-.5546,-2.1702,.4709;.2827,-2.2797,-.0426;-.5447,-.0641,2.2386;-.5185,-.8755,1.6815;-1.4758,.2399,2.1869;1.7888,.114,-2.2355;2.0852,.2781,-3.139;.9437,.5985,-2.1198;-.5289,1.3996,-1.4344;-.9205,2.1805,-1.8456;-1.2732,.7711,-1.228;2.7493,.5475,-.7967; Gaussian 16 GINC-DEPAZ09 LAMSABHI Optimization basicity/ CONF39 water EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1469,.8192,1.7701;-3.2525,1.7797,1.7736;-3.8918,.4762,2.281;1.6376,1.3201,.6371;1.7273,-3.0645,-1.5847;-.8124,-3.0541,.76;-2.3813,-.3874,-.6763;-2.7441,.029,.1293;.6926,1.6429,.8452;.2155,.9389,1.4489;-1.7846,-1.0859,-.3353;.1946,1.6365,-.0383;1.7584,-2.3346,-.9539;1.7762,-1.5202,-1.5003;3.0311,.8453,.0977;3.3172,.0447,.5568;-.5546,-2.1702,.4709;.2827,-2.2797,-.0426;-.5447,-.0641,2.2386;-.5185,-.8755,1.6815;-1.4758,.2399,2.1869;1.7888,.114,-2.2355;2.0852,.2781,-3.139;.9437,.5985,-2.1198;-.5289,1.3996,-1.4344;-.9205,2.1805,-1.8456;-1.2732,.7711,-1.228;2.7493,.5475,-.7967; Optimization basicity/ CONF39 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicity/water/CONF39/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 1 1 1 1 4 4 5 6 7 7 7 9 9 10 11 12 13 13 14 15 15 17 17 19 19 22 22 22 24 25 25 2 3 8 21 9 15 13 17 8 11 27 10 12 19 17 25 14 18 22 16 28 18 20 20 21 23 24 28 25 26 27 0.9663 0.9662 1.8651 1.8171 1.0201 1.5678 0.9652 0.9651 0.9768 0.9799 1.6954 1.043 1.0142 1.4858 1.8271 1.5901 0.9809 1.7352 1.792 0.9662 0.9839 0.9883 1.7729 0.9846 0.9808 0.9649 0.981 1.7834 1.8111 0.9656 0.9958 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 2 2 2 3 3 8 8 8 11 4 4 10 5 5 14 4 4 16 6 6 6 11 11 18 10 10 20 14 14 14 23 23 24 12 12 12 24 24 26 15 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 17 17 17 19 19 19 22 22 22 22 22 22 25 25 25 25 25 25 28 3 8 21 8 21 21 11 27 27 10 12 12 14 18 18 16 28 28 11 18 20 18 20 20 20 21 21 23 24 28 24 28 28 24 26 27 26 27 27 22 105.4704 116.6119 114.6124 118.7688 118.3308 82.4187 104.063 102.7 101.6728 109.1645 105.974 105.9842 105.3347 109.8641 106.3628 110.5281 98.6222 105.4251 119.7305 106.2921 118.0183 114.0043 83.202 114.7308 103.9987 104.3874 104.5264 122.7756 113.3225 83.9446 106.9206 123.2748 104.4088 91.6205 115.974 104.6073 121.7586 114.0126 107.191 163.9816 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 1 9 7 9 13 13 17 1 22 7 9 1 9 7 9 13 13 17 1 22 7 4 8 10 11 12 14 18 20 21 24 27 4 8 10 11 12 14 18 20 21 24 27 15 7 19 17 25 22 17 19 19 25 25 15 7 19 17 25 22 17 19 19 25 25 5 4 2 3 1 1 4 8 11 4 5 5 4 2 3 1 1 4 8 11 4 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.8213 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 171.1777 177.0404 175.103 180.2402 173.4403 175.7782 172.5315 171.4786 165.8366 174.8295 171.5026 176.59 176.9191 188.6571 188.4501 172.8962 178.2976 185.0687 174.2152 186.4292 187.5798 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2 2 3 3 21 21 2 2 3 3 8 8 8 8 8 27 27 27 8 8 8 11 11 11 10 10 12 12 4 4 12 12 4 4 4 10 10 10 5 5 5 14 14 14 5 5 5 18 18 18 4 16 6 6 11 11 18 18 14 14 14 23 23 23 28 28 28 14 23 24 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 15 15 17 17 17 17 17 17 22 22 22 22 22 22 22 22 22 22 22 22 7 7 7 7 7 7 19 19 19 19 19 19 17 17 17 17 17 17 25 25 25 25 25 25 15 15 15 15 19 19 19 19 25 25 25 25 25 25 17 17 17 17 17 17 22 22 22 22 22 22 28 28 19 19 19 19 19 19 25 25 25 25 25 25 25 25 25 28 28 28 11 27 11 27 11 27 10 20 10 20 10 20 6 18 20 6 18 20 12 24 26 12 24 26 16 28 16 28 20 21 20 21 24 26 27 24 26 27 6 11 20 6 11 20 23 24 28 23 24 28 22 22 10 21 10 21 10 21 12 26 27 12 26 27 12 26 27 15 15 15 142.6339 38.9324 -86.3589 169.9395 30.3514 -73.3501 -40.0056 -146.5469 -168.3596 85.0991 74.4486 -32.0927 86.6007 -143.1406 -30.3648 -168.847 -38.5883 74.1875 47.4519 143.1002 -75.8121 -59.0274 36.6209 177.7087 -9.6774 99.6413 -122.048 -12.7292 -57.9958 -166.6605 55.1993 -53.4654 6.0489 -120.7078 120.6298 -107.6113 125.632 6.9696 44.9166 -90.1909 178.0345 158.2504 23.143 -68.6317 -23.5598 109.3314 -148.5926 -141.3379 -8.4466 93.6294 -5.3933 108.7968 166.6789 -86.1973 -74.4032 32.7207 37.6619 144.7857 77.6438 -162.2341 -26.8349 -139.9574 -19.8353 115.5639 -7.8692 112.2529 -112.3479 -91.3388 143.1032 21.2307 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00045 0.00085 0.00102 0.00114 0.00152 0.00183 0.00191 0.00209 0.00241 0.00259 0.00373 0.00430 0.00503 0.00549 0.00581 0.00696 0.00753 0.00770 0.00786 0.00822 0.00832 0.00898 0.00935 0.00987 0.01019 0.01042 0.01102 0.01169 0.01189 0.01228 0.01259 0.01311 0.01396 0.01461 0.01532 0.01577 0.01627 0.01692 0.01699 0.01793 0.01885 0.01950 0.02259 0.02403 0.02454 0.02757 0.02979 0.03354 0.04341 0.04553 0.04713 0.04959 0.05243 0.05326 0.05684 0.05727 0.06039 0.06479 0.29752 0.31931 0.33967 0.39499 0.41088 0.41224 0.43577 0.44252 0.44539 0.45466 0.46505 0.47101 0.52227 0.52413 0.52552 0.52557 0.52656 0.52685 0.52828 Angle between quadratic step and forces= 76.93 degrees. 1 2 3 0.00158154 0.00000446 0.00000000 0.00000497 0.00000283 0.00000283 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 1.82611 1.82589 3.52459 3.43383 1.92763 2.96272 1.82390 1.82371 1.84589 1.85178 3.20391 1.97093 1.91663 2.80767 3.45270 3.00491 1.85369 3.27915 3.38632 1.82588 1.85932 1.86766 3.35029 1.86071 1.85344 1.82341 1.85385 3.37012 3.42245 1.82469 1.88178 1.84081 2.03526 2.00036 2.07291 2.06526 1.43848 1.81624 1.79245 1.77452 1.90528 1.84960 1.84977 1.83844 1.91749 1.85638 1.92908 1.72128 1.84002 2.08969 1.85515 2.05981 1.98975 1.45215 2.00243 1.81512 1.82190 1.82433 2.14284 1.97785 1.46511 1.86612 2.15155 1.82228 1.59908 2.02413 1.82574 2.12509 1.98990 1.87084 2.86202 3.08611 2.98762 3.08994 3.05612 3.14578 3.02710 3.06791 3.01124 2.99287 2.89440 3.05135 2.99329 3.08208 3.08782 3.29269 3.28907 3.01761 3.11188 3.23006 3.04063 3.25380 3.27389 2.48943 0.67950 -1.50725 2.96600 0.52973 -1.28020 -0.69823 -2.55773 -2.93843 1.48526 1.29937 -0.56012 1.51147 -2.49828 -0.52997 -2.94694 -0.67349 1.29482 0.82819 2.49757 -1.32317 -1.03022 0.63916 3.10160 -0.16890 1.73907 -2.13014 -0.22217 -1.01222 -2.90877 0.96341 -0.93315 0.10557 -2.10675 2.10539 -1.87817 2.19269 0.12164 0.78394 -1.57413 3.10729 2.76199 0.40392 -1.19785 -0.41120 1.90819 -2.59343 -2.46681 -0.14742 1.63414 -0.09413 1.89886 2.90909 -1.50443 -1.29858 0.57108 0.65732 2.52699 1.35514 -2.83152 -0.46836 -2.44272 -0.34619 2.01697 -0.13734 1.95918 -1.96084 -1.59416 2.49762 0.37054 0.00003 0.00003 -0.00000 0.00002 0.00004 -0.00000 0.00003 0.00002 0.00003 0.00001 0.00002 0.00004 0.00003 0.00001 0.00001 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00003 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00006 -0.00084 0.00174 0.00017 -0.00024 0.00006 0.00004 0.00012 -0.00010 0.00055 0.00006 0.00004 0.00028 0.00110 0.00038 0.00011 0.00018 -0.00001 0.00002 -0.00017 0.00004 0.00017 0.00009 -0.00010 0.00004 0.00007 0.00216 -0.00054 0.00007 -0.00000 0.00000 -0.00115 0.00162 -0.00221 0.00167 0.00026 0.00005 0.00058 0.00004 0.00008 -0.00025 -0.00016 -0.00002 0.00025 0.00052 -0.00077 -0.00001 0.00011 0.00568 0.00011 -0.00447 0.00076 0.00037 -0.00261 0.00053 -0.00058 -0.00003 -0.00015 -0.00090 -0.00094 0.00005 0.00277 -0.00103 0.00076 0.00011 -0.00067 -0.00076 0.00097 -0.00030 0.00019 0.00075 -0.00010 0.00022 -0.00024 0.00034 0.00053 -0.00025 -0.00012 -0.00053 0.00013 -0.00011 -0.00040 0.00029 0.00043 0.00098 0.00032 0.00093 0.00020 -0.00001 -0.00007 -0.00033 -0.00082 0.00274 0.00256 -0.00115 -0.00132 0.00078 0.00061 0.00137 0.00107 -0.00224 -0.00254 0.00014 -0.00016 -0.00510 0.00224 -0.00057 -0.00462 0.00272 -0.00010 -0.00138 -0.00044 -0.00116 -0.00165 -0.00071 -0.00143 0.00016 0.00017 0.00030 0.00031 -0.00076 -0.00078 -0.00101 -0.00102 0.00032 0.00074 0.00142 0.00047 0.00089 0.00157 0.00538 -0.00346 -0.00306 0.00583 -0.00301 -0.00261 0.00592 0.00426 0.00298 0.00538 0.00372 0.00244 -0.00512 -0.00592 -0.00561 -0.00611 0.00066 0.00016 0.00163 0.00113 -0.00236 -0.00187 -0.00201 -0.00383 -0.00335 -0.00349 -0.00101 -0.00053 -0.00067 0.00688 0.00681 0.00573 0.00006 0.00006 -0.00084 0.00174 0.00017 -0.00024 0.00006 0.00004 0.00012 -0.00010 0.00056 0.00006 0.00004 0.00028 0.00110 0.00038 0.00010 0.00018 -0.00001 0.00002 -0.00017 0.00005 0.00017 0.00009 -0.00010 0.00004 0.00007 0.00216 -0.00054 0.00007 -0.00000 -0.00001 -0.00115 0.00162 -0.00221 0.00167 0.00026 0.00005 0.00058 0.00004 0.00008 -0.00025 -0.00016 -0.00002 0.00025 0.00052 -0.00077 -0.00001 0.00011 0.00568 0.00009 -0.00447 0.00075 0.00037 -0.00261 0.00053 -0.00058 -0.00003 -0.00015 -0.00091 -0.00094 0.00005 0.00277 -0.00103 0.00076 0.00011 -0.00067 -0.00076 0.00097 -0.00030 0.00019 0.00075 -0.00010 0.00022 -0.00024 0.00034 0.00052 -0.00024 -0.00012 -0.00053 0.00013 -0.00011 -0.00040 0.00028 0.00042 0.00098 0.00032 0.00093 0.00020 -0.00001 -0.00007 -0.00033 -0.00081 0.00273 0.00256 -0.00114 -0.00132 0.00078 0.00061 0.00138 0.00107 -0.00224 -0.00255 0.00014 -0.00016 -0.00511 0.00225 -0.00057 -0.00463 0.00272 -0.00010 -0.00138 -0.00044 -0.00116 -0.00165 -0.00071 -0.00143 0.00016 0.00017 0.00030 0.00031 -0.00076 -0.00078 -0.00101 -0.00102 0.00032 0.00074 0.00142 0.00047 0.00089 0.00157 0.00538 -0.00346 -0.00306 0.00583 -0.00301 -0.00261 0.00592 0.00426 0.00298 0.00538 0.00372 0.00244 -0.00512 -0.00592 -0.00560 -0.00610 0.00066 0.00016 0.00163 0.00113 -0.00236 -0.00187 -0.00201 -0.00383 -0.00335 -0.00349 -0.00101 -0.00053 -0.00067 0.00688 0.00681 0.00573 1.82616 1.82595 3.52375 3.43558 1.92781 2.96248 1.82395 1.82375 1.84600 1.85169 3.20446 1.97098 1.91668 2.80795 3.45380 3.00529 1.85380 3.27932 3.38631 1.82591 1.85915 1.86771 3.35046 1.86079 1.85334 1.82345 1.85392 3.37228 3.42190 1.82476 1.88177 1.84080 2.03411 2.00199 2.07069 2.06693 1.43874 1.81629 1.79303 1.77457 1.90536 1.84934 1.84961 1.83842 1.91774 1.85691 1.92831 1.72127 1.84013 2.09537 1.85523 2.05534 1.99050 1.45252 1.99982 1.81565 1.82133 1.82430 2.14269 1.97694 1.46417 1.86617 2.15432 1.82125 1.59984 2.02424 1.82507 2.12433 1.99086 1.87054 2.86221 3.08686 2.98752 3.09016 3.05588 3.14613 3.02763 3.06766 3.01112 2.99233 2.89453 3.05124 2.99289 3.08236 3.08824 3.29366 3.28940 3.01854 3.11208 3.23005 3.04056 3.25348 3.27307 2.49216 0.68206 -1.50839 2.96468 0.53052 -1.27959 -0.69685 -2.55666 -2.94067 1.48271 1.29952 -0.56029 1.50636 -2.49603 -0.53054 -2.95157 -0.67077 1.29472 0.82681 2.49713 -1.32433 -1.03187 0.63845 3.10017 -0.16874 1.73924 -2.12984 -0.22185 -1.01298 -2.90955 0.96240 -0.93417 0.10590 -2.10601 2.10681 -1.87770 2.19358 0.12321 0.78933 -1.57758 3.10423 2.76782 0.40091 -1.20046 -0.40528 1.91245 -2.59045 -2.46143 -0.14370 1.63658 -0.09925 1.89294 2.90349 -1.51053 -1.29792 0.57125 0.65895 2.52812 1.35278 -2.83339 -0.47037 -2.44655 -0.34954 2.01348 -0.13836 1.95866 -1.96151 -1.58728 2.50444 0.37628 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000011 0.005778 0.001582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.467838e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 622.3788214489 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0267954348 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.966334 0.000000 0.966221 1.538015 0.000000 4.942303 5.041409 5.830043 0.000000 7.077796 7.716373 7.684676 4.916178 0.000000 4.633852 5.508833 4.925361 5.015112 3.456537 0.000000 2.833215 3.384939 3.431246 4.559843 4.987173 3.411076 0.000000 1.865135 2.455041 2.479305 4.596069 5.700898 3.692456 0.976802 0.000000 4.034364 4.055172 4.943691 1.020060 5.397637 4.932996 3.985761 3.863692 0.000000 3.379840 3.583176 4.216228 1.681315 5.245512 4.180352 3.608202 3.365742 1.042970 0.000000 3.149325 3.848943 3.704858 4.294846 4.220019 2.453262 0.979921 1.542582 3.869968 3.359118 0.000000 3.886394 3.896881 4.839886 1.624390 5.180764 4.863510 3.337471 3.353824 1.014239 1.642880 3.378929 0.000000 6.436493 7.033888 7.091543 3.987816 0.965164 3.172403 4.583129 5.199205 4.493697 4.343961 3.807111 4.365079 0.000000 6.356519 6.848024 7.100037 3.557344 1.547426 3.763397 4.387101 5.048609 4.084193 4.144986 3.771580 3.821498 0.980932 0.000000 6.400375 6.569956 7.268373 1.567806 4.451587 5.515082 5.604640 5.832603 2.581307 3.124401 5.206450 2.947904 3.582930 3.118278 0.000000 6.622411 6.902973 7.424871 2.110448 4.096406 5.166937 5.846321 6.076293 3.086373 3.349013 5.301096 3.555095 3.220733 3.009148 0.966214 0.000000 4.164646 4.957550 4.627822 4.125003 3.198779 0.965065 2.798369 3.121933 4.029341 3.349053 1.827093 3.913053 2.721590 3.121070 4.699947 4.461377 0.000000 4.964967 5.681068 5.515474 3.905853 2.254061 1.563099 3.328494 3.810584 4.042596 3.547971 2.405043 3.917190 1.735249 2.220896 4.163907 3.869048 0.988323 0.000000 2.787648 3.308704 3.390673 3.040299 5.364923 3.346415 3.460408 3.048715 2.527137 1.485755 3.034238 2.936512 4.544463 4.635396 4.265752 4.213633 2.749714 3.285950 0.000000 3.128613 3.812223 3.683158 3.249627 4.528035 2.383688 3.044213 2.860080 2.916925 1.970980 2.390518 3.126727 3.776051 3.975581 4.250723 4.101707 1.772896 2.363477 0.984644 0.000000 1.817107 2.387109 2.429374 3.641695 5.950085 3.650582 3.067798 2.426174 2.910420 1.973222 2.866127 3.113230 5.191598 5.221969 5.004272 5.066343 3.098693 3.796195 0.980797 1.554332 0.000000 6.395585 6.652973 7.266346 3.119155 3.245056 5.077062 4.480203 5.113398 3.609682 4.090324 4.221327 3.112445 2.763901 1.791965 2.742571 3.183930 4.246637 3.578665 5.049257 4.652472 5.498269 0.000000 7.194909 7.408038 8.070953 3.942694 3.703624 5.890815 5.143623 5.836588 4.435736 4.998143 4.969501 3.877376 3.421614 2.452400 3.419452 3.902691 5.098414 4.402104 5.996026 5.598814 6.406784 0.964909 0.000000 5.649150 5.844788 6.539431 2.933056 3.783898 4.971781 3.756446 4.356883 3.153602 3.658155 3.669444 2.443645 3.259765 2.359130 3.055419 3.620006 4.077030 3.610447 4.652993 4.331313 4.952772 0.981016 1.563472 0.000000 4.178471 4.225346 5.095710 2.998484 5.004119 4.973070 2.683216 3.038265 2.597633 3.013267 2.993767 1.590129 4.405310 3.720593 3.915049 4.537901 4.046511 4.016556 3.953922 3.858056 3.918541 2.768807 3.316154 1.811080 0.000000 4.459098 4.324058 5.363084 3.667188 5.881276 5.848299 3.177367 3.443143 3.183055 3.699503 3.701009 2.192205 5.325234 4.592022 4.601560 5.318966 4.942570 4.959029 4.675525 4.684144 4.509475 3.429728 3.785022 2.460334 0.965584 0.000000 3.535811 3.734271 4.388360 3.500389 4.882797 4.335527 1.695434 2.134669 2.987095 3.067642 2.122973 2.078166 4.348648 3.823960 4.504378 4.978396 3.471858 3.623959 3.639482 3.427227 3.461903 3.289766 3.895300 2.395706 0.995793 1.578711 0.000000 6.436478 6.644289 7.320024 1.971958 3.835662 5.299199 5.216498 5.594997 2.850589 3.408311 4.841209 2.878874 3.051813 2.391104 0.983911 1.551569 4.461978 3.827002 4.520895 4.341127 5.181547 1.783390 2.449448 2.239102 3.446624 4.151458 4.051732 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6773,-.4133,-.0554;-3.8892,-1.3312,.1599;-4.5252,.0091,-.2458;.995,-1.6916,-1.0361;2.6243,2.8056,.0993;-.6859,3.0305,-.8703;-1.7378,.8773,1.5571;-2.4764,.4547,1.0774;.0278,-1.8491,-.7527;-.5824,-1.135,-1.206;-1.2825,1.4097,.872;-.0067,-1.6551,.2422;2.2744,2.0207,-.3401;2.4403,1.28,.2812;2.5272,-1.436,-1.2484;2.6674,-.7573,-1.9217;-.4346,2.1493,-.5676;.5511,2.1512,-.4963;-1.4905,-.095,-1.7547;-1.1139,.7509,-1.4198;-2.3244,-.2093,-1.2512;2.5876,-.2399,1.2189;3.2414,-.361,1.9182;1.7309,-.5644,1.5698;.0224,-1.139,1.7459;-.2302,-1.7835,2.4192;-.6509,-.4059,1.7729;2.7239,-.9974,-.3898; 0.9461051 0.5497877 0.5085102 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= 312 RedAO= T EigKep= 1.83D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 320 321 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771575270217 -688.771575270 1 6.863576601728e+02 -2.858445651873e+03 8.609529465916e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8541 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1208818850. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.38D-14 1.15D-09 XBig12= 3.78D+01 9.96D-01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.38D-14 1.15D-09 XBig12= 1.16D+00 1.16D-01. 84 vectors produced by pass 2 Test12= 1.38D-14 1.15D-09 XBig12= 1.09D-02 1.01D-02. 84 vectors produced by pass 3 Test12= 1.38D-14 1.15D-09 XBig12= 2.98D-05 4.69D-04. 84 vectors produced by pass 4 Test12= 1.38D-14 1.15D-09 XBig12= 4.79D-08 1.62D-05. 48 vectors produced by pass 5 Test12= 1.38D-14 1.15D-09 XBig12= 4.86D-11 6.03D-07. 4 vectors produced by pass 6 Test12= 1.38D-14 1.15D-09 XBig12= 3.32D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 472 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.471 -0.031 94.162 -0.043 -2.154 94.136 93.769 0.582 89.057 0.311 -3.036 87.660 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8798.800S Tue Aug 1 13:05:45 2023 -19.17594 -19.14787 -19.14114 -19.13848 -19.13750 -19.13188 -19.13030 -19.12848 -19.12017 -1.08108 -1.03745 -1.03415 -1.02895 -1.02678 -1.01817 -1.01486 -1.00706 -1.00226 -0.57582 -0.57161 -0.55293 -0.54948 -0.54725 -0.54341 -0.54040 -0.53935 -0.53535 -0.52811 -0.45623 -0.44568 -0.42775 -0.41792 -0.41140 -0.40349 -0.39717 -0.38891 -0.37583 -0.34519 -0.34224 -0.33850 -0.33586 -0.33462 -0.33326 -0.32575 -0.32243 0.00064 0.02582 0.04313 0.05124 0.06254 0.07967 0.08472 0.10015 0.10544 0.10964 0.11738 0.12421 0.13529 0.13747 0.14324 0.14973 0.15287 0.16143 0.16363 0.17093 0.17367 0.18685 0.19933 0.20251 0.20846 0.20954 0.21551 0.22335 0.22720 0.23412 0.23938 0.24557 0.24838 0.25695 0.25913 0.26616 0.27535 0.27670 0.28139 0.28446 0.28880 0.29334 0.29898 0.30431 0.31828 0.32999 0.34404 0.36215 0.36994 0.40094 0.42113 0.43198 0.44784 0.46444 0.48795 0.49856 0.50776 0.51636 0.52638 0.53881 0.54451 0.54729 0.55856 0.56491 0.57725 0.59429 0.60015 0.60874 0.62070 0.63654 0.64485 0.66426 0.67098 0.67639 0.91776 0.92253 0.93931 0.94904 0.95810 0.96869 0.97534 1.00106 1.01391 1.01742 1.02464 1.02940 1.03858 1.04532 1.05213 1.05503 1.06218 1.06723 1.07587 1.08188 1.08473 1.09456 1.10066 1.11483 1.12187 1.13495 1.14582 1.19788 1.22881 1.23392 1.24832 1.26354 1.27067 1.28775 1.29348 1.30551 1.32277 1.33681 1.34009 1.36362 1.37513 1.38164 1.39126 1.41191 1.41789 1.44370 1.45400 1.46710 1.48867 1.51154 1.52336 1.54384 1.56373 1.56992 1.57890 1.59132 1.60567 1.61559 1.63132 1.64493 1.65543 1.67511 1.69429 1.70344 1.71570 1.73565 1.73916 1.76477 1.79110 1.80005 1.82759 1.85535 1.87774 1.97274 2.01709 2.02506 2.03169 2.04799 2.05774 2.10813 2.16476 2.18339 2.19662 2.21665 2.27672 2.30522 2.30938 2.34121 2.36959 2.38792 2.41661 2.44695 2.45795 2.54370 2.55541 2.56030 2.58437 2.60301 2.62040 2.64518 2.68138 2.69939 2.70788 2.73732 2.74744 2.76150 2.76530 2.79349 2.80772 2.87092 2.87462 2.91944 3.07746 3.08254 3.08993 3.09723 3.10225 3.10760 3.11991 3.12802 3.12888 3.13686 3.15131 3.15536 3.16573 3.17365 3.18277 3.18971 3.27919 3.28830 3.30064 3.30917 3.31166 3.31526 3.31748 3.32637 3.34621 3.35567 3.49387 3.65797 3.67871 3.68703 3.69371 3.70125 3.72812 3.73136 3.76674 3.86381 3.87744 3.89361 3.91046 3.91132 3.91923 3.92719 3.93421 3.93842 3.95248 4.96206 4.98018 4.99234 4.99782 5.00384 5.00940 5.02170 5.04096 5.17026 5.37277 5.39295 5.40202 5.41816 5.43917 5.45200 5.48257 5.49234 5.60205 5.62265 5.64924 5.65650 5.66415 5.67089 5.68621 5.71492 5.75870 5.76835 49.85473 49.86977 49.88463 49.89333 49.90571 49.92142 49.92981 49.94865 49.97719 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.663904 0.326090 0.342662 0.518670 0.329418 0.348402 -0.734577 0.385868 -0.655860 0.510159 0.379972 0.451849 -0.741481 0.411216 -0.686793 0.316680 -0.781117 0.443317 -0.739097 0.396887 0.399258 -0.734957 0.359829 0.395138 -0.758789 0.356981 0.430861 0.393317 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 19 22 25 O O O O O O O O O 0.004848 0.031264 0.824819 -0.000846 0.023203 0.010601 0.057048 0.020010 0.029053 1.00000 -9.24658624e-01 6.39872177e-02 1.37245261e+00 1.01470581e+02 -3.12334444e-02 9.41623707e+01 -4.31759573e-02 -2.15375459e+00 9.41357413e+01 -5.6863 -0.0011 -0.0008 0.0004 13.0551 18.9984 35.1511 49.6425 51.9750 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1547 49.4115 51.8650 60.9725 66.3337 88.6338 91.5555 102.1585 124.0775 168.5852 170.0989 176.1954 194.7624 200.6422 221.2057 235.0222 239.0710 240.6652 245.7831 252.9987 258.7194 265.5710 271.3250 279.1371 290.1831 303.5701 332.2964 364.7747 382.6331 415.6197 471.8242 483.7189 497.7509 509.5252 522.0428 569.7628 629.3241 663.0512 704.5805 721.5229 738.6916 751.1712 779.4101 787.2324 879.2311 911.5462 967.7496 1024.6265 1359.3717 1589.5837 1595.0525 1610.4789 1613.5727 1620.5097 1629.1860 1643.6408 1667.3202 1734.2517 1750.0339 2308.2623 2722.5986 2894.9531 3182.2151 3307.8467 3414.7051 3424.6019 3465.4802 3496.1432 3514.3575 3516.6862 3581.3486 3775.6298 3819.3331 3824.4338 3828.7988 3830.3164 3836.8068 3856.8082 5.3709 5.7215 4.2571 5.8079 5.3665 5.5619 6.2894 6.3537 5.9146 3.2136 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0.151791 0.349511 21 0.140240e+01 0.146871 0.338184 22 0.138428e+01 0.141224 0.325181 23 0.136987e+01 0.136678 0.314713 24 0.135137e+01 0.130775 0.301122 25 0.132717e+01 0.122926 0.283047 26 0.130055e+01 0.114126 0.262786 27 0.125185e+01 0.097551 0.224619 28 0.120772e+01 0.081967 0.188737 29 0.118736e+01 0.074582 0.171731 30 0.115550e+01 0.062770 0.144532 31 0.111434e+01 0.047016 0.108259 32 0.110727e+01 0.044255 0.101901 33 0.109955e+01 0.041215 0.094902 34 0.109354e+01 0.038834 0.089418 35 0.108757e+01 0.036459 0.083950 36 0.106833e+01 0.028706 0.066097 0.100000e+01 0.000000 0.000000 0.818741e+08 7.913146 18.220693 0.168753e+07 6.227251 14.338775 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3502 0.1626 3.4884 4.2094 -14.9730 -43.4854 -56.3317 11.6083 9.5201 -12.3274 23.2903 -5.2220 -18.0684 11.6083 9.5201 -12.3274 -114.1063 57.3008 25.2497 -10.9042 -4.3525 22.3831 36.3240 -21.6756 12.8306 13.0534 -717.8229 -542.4345 -541.4401 145.7902 143.3092 91.8023 -78.2596 11.1403 -65.1512 -322.4122 -322.2631 -197.7784 -32.8743 46.6876 8.0049 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -688.7715753 1.04E-9 2.115E-5 0.2328404 0.2551286 -688.5164466 -688.5155024 -688.5881814 0.9881326,1.0884479,-2.0765804,-10.8252683,-18.3045279,-0.8875098 C01 [X(H19O9)] -1.4211575 0.2972052 -0.7966772 -0.9007368 0.0391588 -0.062054 0.052482 -0.7390664 -0.0419012 -0.0716658 -0.0380411 -0.9121958 0.3633551 0.0591287 0.0418962 0.0270467 0.3631542 -0.0145402 0.0443821 -0.0330667 0.408993 0.3518188 0.0221045 0.0515417 0.0551708 0.3840831 -0.0311583 0.0499358 -0.0099227 0.4026004 1.4197075 -0.2962332 -0.2964461 -0.3205241 0.4852125 0.1253652 -0.2713989 0.1073734 0.443536 0.4315897 -0.0094234 0.0043621 -0.0138025 0.3792919 -0.0021872 0.0046557 -0.0567929 0.2863512 0.3862786 0.0580618 0.0179264 0.0096813 0.2925776 0.0113321 0.0236096 -0.0182888 0.4135757 -1.1302941 -0.0375892 0.1035218 -0.0568329 -1.1641401 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-0.000010497 -0.000022124 0.000019188 -0.000012081 -0.000009759 0.000014306 0.000017813 -0.000015410 0.000046186 0.000030322 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1469,.8192,1.7701;-3.2525,1.7797,1.7736;-3.8918,.4762,2.281;1.6376,1.3201,.6371;1.7273,-3.0645,-1.5847;-.8124,-3.0541,.76;-2.3813,-.3874,-.6763;-2.7441,.029,.1293;.6926,1.6429,.8452;.2155,.9389,1.4489;-1.7846,-1.0859,-.3353;.1946,1.6365,-.0383;1.7584,-2.3346,-.9539;1.7762,-1.5202,-1.5003;3.0311,.8453,.0977;3.3172,.0447,.5568;-.5546,-2.1702,.4709;.2827,-2.2797,-.0426;-.5447,-.0641,2.2386;-.5185,-.8755,1.6815;-1.4758,.2399,2.1869;1.7888,.114,-2.2355;2.0852,.2781,-3.139;.9437,.5985,-2.1198;-.5289,1.3996,-1.4344;-.9205,2.1805,-1.8456;-1.2732,.7711,-1.228;2.7493,.5475,-.7967; Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1469,.8192,1.7701;-3.2525,1.7797,1.7736;-3.8918,.4762,2.281;1.6376,1.3201,.6371;1.7273,-3.0645,-1.5847;-.8124,-3.0541,.76;-2.3813,-.3874,-.6763;-2.7441,.029,.1293;.6926,1.6429,.8452;.2155,.9389,1.4489;-1.7846,-1.0859,-.3353;.1946,1.6365,-.0383;1.7584,-2.3346,-.9539;1.7762,-1.5202,-1.5003;3.0311,.8453,.0977;3.3172,.0447,.5568;-.5546,-2.1702,.4709;.2827,-2.2797,-.0426;-.5447,-.0641,2.2386;-.5185,-.8755,1.6815;-1.4758,.2399,2.1869;1.7888,.114,-2.2355;2.0852,.2781,-3.139;.9437,.5985,-2.1198;-.5289,1.3996,-1.4344;-.9205,2.1805,-1.8456;-1.2732,.7711,-1.228;2.7493,.5475,-.7967; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF39 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 622.3788214489 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0267954348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966334 0.000000 0.966221 1.538015 0.000000 4.942303 5.041409 5.830043 0.000000 7.077796 7.716373 7.684676 4.916178 0.000000 4.633852 5.508833 4.925361 5.015112 3.456537 0.000000 2.833215 3.384939 3.431246 4.559843 4.987173 3.411076 0.000000 1.865135 2.455041 2.479305 4.596069 5.700898 3.692456 0.976802 0.000000 4.034364 4.055172 4.943691 1.020060 5.397637 4.932996 3.985761 3.863692 0.000000 3.379840 3.583176 4.216228 1.681315 5.245512 4.180352 3.608202 3.365742 1.042970 0.000000 3.149325 3.848943 3.704858 4.294846 4.220019 2.453262 0.979921 1.542582 3.869968 3.359118 0.000000 3.886394 3.896881 4.839886 1.624390 5.180764 4.863510 3.337471 3.353824 1.014239 1.642880 3.378929 0.000000 6.436493 7.033888 7.091543 3.987816 0.965164 3.172403 4.583129 5.199205 4.493697 4.343961 3.807111 4.365079 0.000000 6.356519 6.848024 7.100037 3.557344 1.547426 3.763397 4.387101 5.048609 4.084193 4.144986 3.771580 3.821498 0.980932 0.000000 6.400375 6.569956 7.268373 1.567806 4.451587 5.515082 5.604640 5.832603 2.581307 3.124401 5.206450 2.947904 3.582930 3.118278 0.000000 6.622411 6.902973 7.424871 2.110448 4.096406 5.166937 5.846321 6.076293 3.086373 3.349013 5.301096 3.555095 3.220733 3.009148 0.966214 0.000000 4.164646 4.957550 4.627822 4.125003 3.198779 0.965065 2.798369 3.121933 4.029341 3.349053 1.827093 3.913053 2.721590 3.121070 4.699947 4.461377 0.000000 4.964967 5.681068 5.515474 3.905853 2.254061 1.563099 3.328494 3.810584 4.042596 3.547971 2.405043 3.917190 1.735249 2.220896 4.163907 3.869048 0.988323 0.000000 2.787648 3.308704 3.390673 3.040299 5.364923 3.346415 3.460408 3.048715 2.527137 1.485755 3.034238 2.936512 4.544463 4.635396 4.265752 4.213633 2.749714 3.285950 0.000000 3.128613 3.812223 3.683158 3.249627 4.528035 2.383688 3.044213 2.860080 2.916925 1.970980 2.390518 3.126727 3.776051 3.975581 4.250723 4.101707 1.772896 2.363477 0.984644 0.000000 1.817107 2.387109 2.429374 3.641695 5.950085 3.650582 3.067798 2.426174 2.910420 1.973222 2.866127 3.113230 5.191598 5.221969 5.004272 5.066343 3.098693 3.796195 0.980797 1.554332 0.000000 6.395585 6.652973 7.266346 3.119155 3.245056 5.077062 4.480203 5.113398 3.609682 4.090324 4.221327 3.112445 2.763901 1.791965 2.742571 3.183930 4.246637 3.578665 5.049257 4.652472 5.498269 0.000000 7.194909 7.408038 8.070953 3.942694 3.703624 5.890815 5.143623 5.836588 4.435736 4.998143 4.969501 3.877376 3.421614 2.452400 3.419452 3.902691 5.098414 4.402104 5.996026 5.598814 6.406784 0.964909 0.000000 5.649150 5.844788 6.539431 2.933056 3.783898 4.971781 3.756446 4.356883 3.153602 3.658155 3.669444 2.443645 3.259765 2.359130 3.055419 3.620006 4.077030 3.610447 4.652993 4.331313 4.952772 0.981016 1.563472 0.000000 4.178471 4.225346 5.095710 2.998484 5.004119 4.973070 2.683216 3.038265 2.597633 3.013267 2.993767 1.590129 4.405310 3.720593 3.915049 4.537901 4.046511 4.016556 3.953922 3.858056 3.918541 2.768807 3.316154 1.811080 0.000000 4.459098 4.324058 5.363084 3.667188 5.881276 5.848299 3.177367 3.443143 3.183055 3.699503 3.701009 2.192205 5.325234 4.592022 4.601560 5.318966 4.942570 4.959029 4.675525 4.684144 4.509475 3.429728 3.785022 2.460334 0.965584 0.000000 3.535811 3.734271 4.388360 3.500389 4.882797 4.335527 1.695434 2.134669 2.987095 3.067642 2.122973 2.078166 4.348648 3.823960 4.504378 4.978396 3.471858 3.623959 3.639482 3.427227 3.461903 3.289766 3.895300 2.395706 0.995793 1.578711 0.000000 6.436478 6.644289 7.320024 1.971958 3.835662 5.299199 5.216498 5.594997 2.850589 3.408311 4.841209 2.878874 3.051813 2.391104 0.983911 1.551569 4.461978 3.827002 4.520895 4.341127 5.181547 1.783390 2.449448 2.239102 3.446624 4.151458 4.051732 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6773,-.4133,-.0554;-3.8892,-1.3312,.1599;-4.5252,.0091,-.2458;.995,-1.6916,-1.0361;2.6243,2.8056,.0993;-.6859,3.0305,-.8703;-1.7378,.8773,1.5571;-2.4764,.4547,1.0774;.0278,-1.8491,-.7527;-.5824,-1.135,-1.206;-1.2825,1.4097,.872;-.0067,-1.6551,.2422;2.2744,2.0207,-.3401;2.4403,1.28,.2812;2.5272,-1.436,-1.2484;2.6674,-.7573,-1.9217;-.4346,2.1493,-.5676;.5511,2.1512,-.4963;-1.4905,-.095,-1.7547;-1.1139,.7509,-1.4198;-2.3244,-.2093,-1.2512;2.5876,-.2399,1.2189;3.2414,-.361,1.9182;1.7309,-.5644,1.5698;.0224,-1.139,1.7459;-.2302,-1.7835,2.4192;-.6509,-.4059,1.7729;2.7239,-.9974,-.3898; 0.9461051 0.5497877 0.5085102 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= 312 RedAO= T EigKep= 1.83D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 320 320 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771575270232 -688.771575270 1 6.863576595489e+02 -2.858445651734e+03 8.609529470766e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT148.800S Tue Aug 1 13:06:05 2023 -19.17594 -19.14787 -19.14114 -19.13848 -19.13750 -19.13188 -19.13030 -19.12848 -19.12017 -1.08108 -1.03745 -1.03415 -1.02895 -1.02678 -1.01817 -1.01486 -1.00706 -1.00226 -0.57582 -0.57161 -0.55293 -0.54948 -0.54725 -0.54341 -0.54040 -0.53935 -0.53535 -0.52811 -0.45623 -0.44568 -0.42775 -0.41792 -0.41140 -0.40349 -0.39717 -0.38891 -0.37583 -0.34519 -0.34224 -0.33850 -0.33586 -0.33462 -0.33326 -0.32575 -0.32243 0.00064 0.02582 0.04313 0.05124 0.06254 0.07967 0.08472 0.10015 0.10544 0.10964 0.11738 0.12421 0.13529 0.13747 0.14324 0.14973 0.15287 0.16143 0.16363 0.17093 0.17367 0.18685 0.19933 0.20251 0.20846 0.20954 0.21551 0.22335 0.22720 0.23412 0.23938 0.24557 0.24838 0.25695 0.25913 0.26616 0.27535 0.27670 0.28139 0.28446 0.28880 0.29334 0.29898 0.30431 0.31828 0.32999 0.34404 0.36215 0.36994 0.40094 0.42113 0.43198 0.44784 0.46444 0.48795 0.49856 0.50776 0.51636 0.52638 0.53881 0.54451 0.54729 0.55856 0.56491 0.57725 0.59429 0.60015 0.60874 0.62070 0.63654 0.64485 0.66426 0.67098 0.67639 0.91776 0.92253 0.93931 0.94904 0.95810 0.96869 0.97534 1.00106 1.01391 1.01742 1.02464 1.02940 1.03858 1.04532 1.05213 1.05503 1.06218 1.06723 1.07587 1.08188 1.08473 1.09456 1.10066 1.11483 1.12187 1.13495 1.14582 1.19788 1.22881 1.23392 1.24832 1.26354 1.27067 1.28775 1.29348 1.30551 1.32277 1.33681 1.34009 1.36362 1.37513 1.38164 1.39126 1.41191 1.41789 1.44370 1.45400 1.46710 1.48867 1.51154 1.52336 1.54384 1.56373 1.56992 1.57890 1.59132 1.60567 1.61559 1.63132 1.64493 1.65543 1.67511 1.69429 1.70344 1.71570 1.73565 1.73916 1.76477 1.79110 1.80005 1.82759 1.85535 1.87774 1.97274 2.01709 2.02506 2.03169 2.04799 2.05774 2.10813 2.16476 2.18339 2.19662 2.21665 2.27672 2.30522 2.30938 2.34121 2.36959 2.38792 2.41661 2.44695 2.45795 2.54370 2.55541 2.56030 2.58437 2.60301 2.62040 2.64518 2.68138 2.69939 2.70788 2.73732 2.74744 2.76150 2.76530 2.79349 2.80772 2.87092 2.87462 2.91944 3.07746 3.08254 3.08993 3.09723 3.10225 3.10760 3.11991 3.12802 3.12888 3.13686 3.15131 3.15536 3.16573 3.17365 3.18277 3.18971 3.27919 3.28830 3.30064 3.30917 3.31166 3.31526 3.31748 3.32637 3.34621 3.35567 3.49387 3.65797 3.67871 3.68703 3.69371 3.70125 3.72812 3.73136 3.76674 3.86381 3.87744 3.89361 3.91046 3.91132 3.91923 3.92719 3.93421 3.93842 3.95248 4.96206 4.98018 4.99234 4.99782 5.00384 5.00940 5.02170 5.04096 5.17026 5.37277 5.39295 5.40202 5.41816 5.43917 5.45200 5.48257 5.49234 5.60205 5.62265 5.64924 5.65650 5.66415 5.67089 5.68621 5.71492 5.75870 5.76835 49.85473 49.86977 49.88463 49.89333 49.90571 49.92142 49.92981 49.94865 49.97719 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.663904 0.326090 0.342662 0.518670 0.329418 0.348402 -0.734577 0.385868 -0.655860 0.510159 0.379972 0.451849 -0.741481 0.411216 -0.686793 0.316680 -0.781117 0.443317 -0.739097 0.396887 0.399258 -0.734957 0.359829 0.395138 -0.758789 0.356981 0.430861 0.393317 1.00000 -2.3502 0.1626 3.4884 4.2094 -14.9730 -43.4854 -56.3317 11.6083 9.5201 -12.3274 23.2903 -5.2220 -18.0684 11.6083 9.5201 -12.3274 -114.1063 57.3008 25.2497 -10.9042 -4.3525 22.3831 36.3240 -21.6756 12.8306 13.0534 -717.8229 -542.4345 -541.4401 145.7902 143.3092 91.8023 -78.2596 11.1403 -65.1512 -322.4122 -322.2631 -197.7784 -32.8743 46.6876 8.0049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF39water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7715753 RMSD=1.362e-09 Dipole=-1.4211573,0.297205,-0.796677 Quadrupole=0.9881326,1.0884464,-2.0765789,-10.8252692,-18.3045284,-0.8875101 PG=C01 [X(H19O9)] 0 -3.1469247004 0.8191848831 1.7700604955 0 -3.2524624291 1.779731878 1.7735828448 0 -3.8918380256 0.4761832758 2.2809775731 0 1.6376174832 1.320064704 0.6370841284 0 1.7272750078 -3.0645183113 -1.5846712495 0 -0.8124345353 -3.0541199918 0.7599860734 0 -2.3812704585 -0.3874485718 -0.6763484555 0 -2.7440581281 0.0289549489 0.1293403329 0 0.6926349891 1.6428960015 0.8451963363 0 0.2154940927 0.9388824689 1.4489239296 0 -1.7845534577 -1.0859373078 -0.3353377064 0 0.1945944604 1.6365450596 -0.038317168 0 1.7583568524 -2.3346277225 -0.9539287653 0 1.7762098464 -1.5201672293 -1.5003379848 0 3.0310529947 0.8452567915 0.0977219558 0 3.3171610661 0.0446521165 0.5567911733 0 -0.5546475415 -2.1702064316 0.4708627709 0 0.282710591 -2.2796510513 -0.0425923252 0 -0.5447484547 -0.064055622 2.2386171943 0 -0.5185253897 -0.8754783602 1.6814557848 0 -1.4758124994 0.2399235998 2.1868551214 0 1.7888414859 0.1140083048 -2.2354911828 0 2.085200072 0.2780579768 -3.1389892354 0 0.943670514 0.5984661935 -2.1198253941 0 -0.5288568429 1.3996157608 -1.4343807299 0 -0.9204948389 2.1805379782 -1.8456384362 0 -1.2731609091 0.7710921738 -1.2280484822 0 2.7493414756 0.5475251601 -0.7967471199 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1469,.8192,1.7701;-3.2525,1.7797,1.7736;-3.8918,.4762,2.281;1.6376,1.3201,.6371;1.7273,-3.0645,-1.5847;-.8124,-3.0541,.76;-2.3813,-.3874,-.6763;-2.7441,.029,.1293;.6926,1.6429,.8452;.2155,.9389,1.4489;-1.7846,-1.0859,-.3353;.1946,1.6365,-.0383;1.7584,-2.3346,-.9539;1.7762,-1.5202,-1.5003;3.0311,.8453,.0977;3.3172,.0447,.5568;-.5546,-2.1702,.4709;.2827,-2.2797,-.0426;-.5447,-.0641,2.2386;-.5185,-.8755,1.6815;-1.4758,.2399,2.1869;1.7888,.114,-2.2355;2.0852,.2781,-3.139;.9437,.5985,-2.1198;-.5289,1.3996,-1.4344;-.9205,2.1805,-1.8456;-1.2732,.7711,-1.228;2.7493,.5475,-.7967; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF39 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 321 A 312 A 312 476 321 45 45 622.3788214489 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0267954348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966334 0.000000 0.966221 1.538015 0.000000 4.942303 5.041409 5.830043 0.000000 7.077796 7.716373 7.684676 4.916178 0.000000 4.633852 5.508833 4.925361 5.015112 3.456537 0.000000 2.833215 3.384939 3.431246 4.559843 4.987173 3.411076 0.000000 1.865135 2.455041 2.479305 4.596069 5.700898 3.692456 0.976802 0.000000 4.034364 4.055172 4.943691 1.020060 5.397637 4.932996 3.985761 3.863692 0.000000 3.379840 3.583176 4.216228 1.681315 5.245512 4.180352 3.608202 3.365742 1.042970 0.000000 3.149325 3.848943 3.704858 4.294846 4.220019 2.453262 0.979921 1.542582 3.869968 3.359118 0.000000 3.886394 3.896881 4.839886 1.624390 5.180764 4.863510 3.337471 3.353824 1.014239 1.642880 3.378929 0.000000 6.436493 7.033888 7.091543 3.987816 0.965164 3.172403 4.583129 5.199205 4.493697 4.343961 3.807111 4.365079 0.000000 6.356519 6.848024 7.100037 3.557344 1.547426 3.763397 4.387101 5.048609 4.084193 4.144986 3.771580 3.821498 0.980932 0.000000 6.400375 6.569956 7.268373 1.567806 4.451587 5.515082 5.604640 5.832603 2.581307 3.124401 5.206450 2.947904 3.582930 3.118278 0.000000 6.622411 6.902973 7.424871 2.110448 4.096406 5.166937 5.846321 6.076293 3.086373 3.349013 5.301096 3.555095 3.220733 3.009148 0.966214 0.000000 4.164646 4.957550 4.627822 4.125003 3.198779 0.965065 2.798369 3.121933 4.029341 3.349053 1.827093 3.913053 2.721590 3.121070 4.699947 4.461377 0.000000 4.964967 5.681068 5.515474 3.905853 2.254061 1.563099 3.328494 3.810584 4.042596 3.547971 2.405043 3.917190 1.735249 2.220896 4.163907 3.869048 0.988323 0.000000 2.787648 3.308704 3.390673 3.040299 5.364923 3.346415 3.460408 3.048715 2.527137 1.485755 3.034238 2.936512 4.544463 4.635396 4.265752 4.213633 2.749714 3.285950 0.000000 3.128613 3.812223 3.683158 3.249627 4.528035 2.383688 3.044213 2.860080 2.916925 1.970980 2.390518 3.126727 3.776051 3.975581 4.250723 4.101707 1.772896 2.363477 0.984644 0.000000 1.817107 2.387109 2.429374 3.641695 5.950085 3.650582 3.067798 2.426174 2.910420 1.973222 2.866127 3.113230 5.191598 5.221969 5.004272 5.066343 3.098693 3.796195 0.980797 1.554332 0.000000 6.395585 6.652973 7.266346 3.119155 3.245056 5.077062 4.480203 5.113398 3.609682 4.090324 4.221327 3.112445 2.763901 1.791965 2.742571 3.183930 4.246637 3.578665 5.049257 4.652472 5.498269 0.000000 7.194909 7.408038 8.070953 3.942694 3.703624 5.890815 5.143623 5.836588 4.435736 4.998143 4.969501 3.877376 3.421614 2.452400 3.419452 3.902691 5.098414 4.402104 5.996026 5.598814 6.406784 0.964909 0.000000 5.649150 5.844788 6.539431 2.933056 3.783898 4.971781 3.756446 4.356883 3.153602 3.658155 3.669444 2.443645 3.259765 2.359130 3.055419 3.620006 4.077030 3.610447 4.652993 4.331313 4.952772 0.981016 1.563472 0.000000 4.178471 4.225346 5.095710 2.998484 5.004119 4.973070 2.683216 3.038265 2.597633 3.013267 2.993767 1.590129 4.405310 3.720593 3.915049 4.537901 4.046511 4.016556 3.953922 3.858056 3.918541 2.768807 3.316154 1.811080 0.000000 4.459098 4.324058 5.363084 3.667188 5.881276 5.848299 3.177367 3.443143 3.183055 3.699503 3.701009 2.192205 5.325234 4.592022 4.601560 5.318966 4.942570 4.959029 4.675525 4.684144 4.509475 3.429728 3.785022 2.460334 0.965584 0.000000 3.535811 3.734271 4.388360 3.500389 4.882797 4.335527 1.695434 2.134669 2.987095 3.067642 2.122973 2.078166 4.348648 3.823960 4.504378 4.978396 3.471858 3.623959 3.639482 3.427227 3.461903 3.289766 3.895300 2.395706 0.995793 1.578711 0.000000 6.436478 6.644289 7.320024 1.971958 3.835662 5.299199 5.216498 5.594997 2.850589 3.408311 4.841209 2.878874 3.051813 2.391104 0.983911 1.551569 4.461978 3.827002 4.520895 4.341127 5.181547 1.783390 2.449448 2.239102 3.446624 4.151458 4.051732 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6773,-.4133,-.0554;-3.8892,-1.3312,.1599;-4.5252,.0091,-.2458;.995,-1.6916,-1.0361;2.6243,2.8056,.0993;-.6859,3.0305,-.8703;-1.7378,.8773,1.5571;-2.4764,.4547,1.0774;.0278,-1.8491,-.7527;-.5824,-1.135,-1.206;-1.2825,1.4097,.872;-.0067,-1.6551,.2422;2.2744,2.0207,-.3401;2.4403,1.28,.2812;2.5272,-1.436,-1.2484;2.6674,-.7573,-1.9217;-.4346,2.1493,-.5676;.5511,2.1512,-.4963;-1.4905,-.095,-1.7547;-1.1139,.7509,-1.4198;-2.3244,-.2093,-1.2512;2.5876,-.2399,1.2189;3.2414,-.361,1.9182;1.7309,-.5644,1.5698;.0224,-1.139,1.7459;-.2302,-1.7835,2.4192;-.6509,-.4059,1.7729;2.7239,-.9974,-.3898; 0.9461051 0.5497877 0.5085102 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= 312 RedAO= T EigKep= 1.83D-04 NBF= 312 NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312 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= 321 320 320 321 321 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.771575270232 -688.771575270 1 6.863576595489e+02 -2.858445651734e+03 8.609529470766e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415364904 LenY= 1415261422 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. PT1964.800S Tue Aug 1 13:10:44 2023 -19.17594 -19.14787 -19.14114 -19.13848 -19.13750 -19.13188 -19.13030 -19.12848 -19.12017 -1.08108 -1.03745 -1.03415 -1.02895 -1.02678 -1.01817 -1.01486 -1.00706 -1.00226 -0.57582 -0.57161 -0.55293 -0.54948 -0.54725 -0.54341 -0.54040 -0.53935 -0.53535 -0.52811 -0.45623 -0.44568 -0.42775 -0.41792 -0.41140 -0.40349 -0.39717 -0.38891 -0.37583 -0.34519 -0.34224 -0.33850 -0.33586 -0.33462 -0.33326 -0.32575 -0.32243 0.00064 0.02582 0.04313 0.05124 0.06254 0.07967 0.08472 0.10015 0.10544 0.10964 0.11738 0.12421 0.13529 0.13747 0.14324 0.14973 0.15287 0.16143 0.16363 0.17093 0.17367 0.18685 0.19933 0.20251 0.20846 0.20954 0.21551 0.22335 0.22720 0.23412 0.23938 0.24557 0.24838 0.25695 0.25913 0.26616 0.27535 0.27670 0.28139 0.28446 0.28880 0.29334 0.29898 0.30431 0.31828 0.32999 0.34404 0.36215 0.36994 0.40094 0.42113 0.43198 0.44784 0.46444 0.48795 0.49856 0.50776 0.51636 0.52638 0.53881 0.54451 0.54729 0.55856 0.56491 0.57725 0.59429 0.60015 0.60874 0.62070 0.63654 0.64485 0.66426 0.67098 0.67639 0.91776 0.92253 0.93931 0.94904 0.95810 0.96869 0.97534 1.00106 1.01391 1.01742 1.02464 1.02940 1.03858 1.04532 1.05213 1.05503 1.06218 1.06723 1.07587 1.08188 1.08473 1.09456 1.10066 1.11483 1.12187 1.13495 1.14582 1.19788 1.22881 1.23392 1.24832 1.26354 1.27067 1.28775 1.29348 1.30551 1.32277 1.33681 1.34009 1.36362 1.37513 1.38164 1.39126 1.41191 1.41789 1.44370 1.45400 1.46710 1.48867 1.51154 1.52336 1.54384 1.56373 1.56992 1.57890 1.59132 1.60567 1.61559 1.63132 1.64493 1.65543 1.67511 1.69429 1.70344 1.71570 1.73565 1.73916 1.76477 1.79110 1.80005 1.82759 1.85535 1.87774 1.97274 2.01709 2.02506 2.03169 2.04799 2.05774 2.10813 2.16476 2.18339 2.19662 2.21665 2.27672 2.30522 2.30938 2.34121 2.36959 2.38792 2.41661 2.44695 2.45795 2.54370 2.55541 2.56030 2.58437 2.60301 2.62040 2.64518 2.68138 2.69939 2.70788 2.73732 2.74744 2.76150 2.76530 2.79349 2.80772 2.87092 2.87462 2.91944 3.07746 3.08254 3.08993 3.09723 3.10225 3.10760 3.11991 3.12802 3.12888 3.13686 3.15131 3.15536 3.16573 3.17365 3.18277 3.18971 3.27919 3.28830 3.30064 3.30917 3.31166 3.31526 3.31748 3.32637 3.34621 3.35567 3.49387 3.65797 3.67871 3.68703 3.69371 3.70125 3.72812 3.73136 3.76674 3.86381 3.87744 3.89361 3.91046 3.91132 3.91923 3.92719 3.93421 3.93842 3.95248 4.96206 4.98018 4.99234 4.99782 5.00384 5.00940 5.02170 5.04096 5.17026 5.37277 5.39295 5.40202 5.41816 5.43917 5.45200 5.48257 5.49234 5.60205 5.62265 5.64924 5.65650 5.66415 5.67089 5.68621 5.71492 5.75870 5.76835 49.85473 49.86977 49.88463 49.89333 49.90571 49.92142 49.92981 49.94865 49.97719 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.663904 0.326090 0.342662 0.518670 0.329418 0.348402 -0.734577 0.385868 -0.655860 0.510159 0.379972 0.451849 -0.741481 0.411216 -0.686793 0.316680 -0.781117 0.443317 -0.739097 0.396887 0.399258 -0.734957 0.359829 0.395138 -0.758789 0.356981 0.430861 0.393317 1.00000 -2.3502 0.1626 3.4884 4.2094 -14.9730 -43.4854 -56.3317 11.6083 9.5201 -12.3274 23.2903 -5.2220 -18.0684 11.6083 9.5201 -12.3274 -114.1063 57.3008 25.2497 -10.9042 -4.3525 22.3831 36.3240 -21.6756 12.8306 13.0534 -717.8229 -542.4345 -541.4401 145.7902 143.3092 91.8023 -78.2596 11.1403 -65.1512 -322.4122 -322.2631 -197.7784 -32.8743 46.6876 8.0049 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 01-Aug-2023 0 Wavefunction basicity/ CONF39 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7715753 RMSD=1.362e-09 Dipole=-1.4211573,0.297205,-0.796677 Quadrupole=0.9881326,1.0884464,-2.0765789,-10.8252692,-18.3045284,-0.8875101 PG=C01 [X(H19O9)] 0 -3.1469247004 0.8191848831 1.7700604955 0 -3.2524624291 1.779731878 1.7735828448 0 -3.8918380256 0.4761832758 2.2809775731 0 1.6376174832 1.320064704 0.6370841284 0 1.7272750078 -3.0645183113 -1.5846712495 0 -0.8124345353 -3.0541199918 0.7599860734 0 -2.3812704585 -0.3874485718 -0.6763484555 0 -2.7440581281 0.0289549489 0.1293403329 0 0.6926349891 1.6428960015 0.8451963363 0 0.2154940927 0.9388824689 1.4489239296 0 -1.7845534577 -1.0859373078 -0.3353377064 0 0.1945944604 1.6365450596 -0.038317168 0 1.7583568524 -2.3346277225 -0.9539287653 0 1.7762098464 -1.5201672293 -1.5003379848 0 3.0310529947 0.8452567915 0.0977219558 0 3.3171610661 0.0446521165 0.5567911733 0 -0.5546475415 -2.1702064316 0.4708627709 0 0.282710591 -2.2796510513 -0.0425923252 0 -0.5447484547 -0.064055622 2.2386171943 0 -0.5185253897 -0.8754783602 1.6814557848 0 -1.4758124994 0.2399235998 2.1868551214 0 1.7888414859 0.1140083048 -2.2354911828 0 2.085200072 0.2780579768 -3.1389892354 0 0.943670514 0.5984661935 -2.1198253941 0 -0.5288568429 1.3996157608 -1.4343807299 0 -0.9204948389 2.1805379782 -1.8456384362 0 -1.2731609091 0.7710921738 -1.2280484822 0 2.7493414756 0.5475251601 -0.7967471199 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(H19O9)] 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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.1469,.8192,1.7701;-3.2525,1.7797,1.7736;-3.8918,.4762,2.281;1.6376,1.3201,.6371;1.7273,-3.0645,-1.5847;-.8124,-3.0541,.76;-2.3813,-.3874,-.6763;-2.7441,.029,.1293;.6926,1.6429,.8452;.2155,.9389,1.4489;-1.7846,-1.0859,-.3353;.1946,1.6365,-.0383;1.7584,-2.3346,-.9539;1.7762,-1.5202,-1.5003;3.0311,.8453,.0977;3.3172,.0447,.5568;-.5546,-2.1702,.4709;.2827,-2.2797,-.0426;-.5447,-.0641,2.2386;-.5185,-.8755,1.6815;-1.4758,.2399,2.1869;1.7888,.114,-2.2355;2.0852,.2781,-3.139;.9437,.5985,-2.1198;-.5289,1.3996,-1.4344;-.9205,2.1805,-1.8456;-1.2732,.7711,-1.228;2.7493,.5475,-.7967; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF39 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 522 A 522 731 576 45 45 622.3788214489 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0267954348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.966334 0.000000 0.966221 1.538015 0.000000 4.942303 5.041409 5.830043 0.000000 7.077796 7.716373 7.684676 4.916178 0.000000 4.633852 5.508833 4.925361 5.015112 3.456537 0.000000 2.833215 3.384939 3.431246 4.559843 4.987173 3.411076 0.000000 1.865135 2.455041 2.479305 4.596069 5.700898 3.692456 0.976802 0.000000 4.034364 4.055172 4.943691 1.020060 5.397637 4.932996 3.985761 3.863692 0.000000 3.379840 3.583176 4.216228 1.681315 5.245512 4.180352 3.608202 3.365742 1.042970 0.000000 3.149325 3.848943 3.704858 4.294846 4.220019 2.453262 0.979921 1.542582 3.869968 3.359118 0.000000 3.886394 3.896881 4.839886 1.624390 5.180764 4.863510 3.337471 3.353824 1.014239 1.642880 3.378929 0.000000 6.436493 7.033888 7.091543 3.987816 0.965164 3.172403 4.583129 5.199205 4.493697 4.343961 3.807111 4.365079 0.000000 6.356519 6.848024 7.100037 3.557344 1.547426 3.763397 4.387101 5.048609 4.084193 4.144986 3.771580 3.821498 0.980932 0.000000 6.400375 6.569956 7.268373 1.567806 4.451587 5.515082 5.604640 5.832603 2.581307 3.124401 5.206450 2.947904 3.582930 3.118278 0.000000 6.622411 6.902973 7.424871 2.110448 4.096406 5.166937 5.846321 6.076293 3.086373 3.349013 5.301096 3.555095 3.220733 3.009148 0.966214 0.000000 4.164646 4.957550 4.627822 4.125003 3.198779 0.965065 2.798369 3.121933 4.029341 3.349053 1.827093 3.913053 2.721590 3.121070 4.699947 4.461377 0.000000 4.964967 5.681068 5.515474 3.905853 2.254061 1.563099 3.328494 3.810584 4.042596 3.547971 2.405043 3.917190 1.735249 2.220896 4.163907 3.869048 0.988323 0.000000 2.787648 3.308704 3.390673 3.040299 5.364923 3.346415 3.460408 3.048715 2.527137 1.485755 3.034238 2.936512 4.544463 4.635396 4.265752 4.213633 2.749714 3.285950 0.000000 3.128613 3.812223 3.683158 3.249627 4.528035 2.383688 3.044213 2.860080 2.916925 1.970980 2.390518 3.126727 3.776051 3.975581 4.250723 4.101707 1.772896 2.363477 0.984644 0.000000 1.817107 2.387109 2.429374 3.641695 5.950085 3.650582 3.067798 2.426174 2.910420 1.973222 2.866127 3.113230 5.191598 5.221969 5.004272 5.066343 3.098693 3.796195 0.980797 1.554332 0.000000 6.395585 6.652973 7.266346 3.119155 3.245056 5.077062 4.480203 5.113398 3.609682 4.090324 4.221327 3.112445 2.763901 1.791965 2.742571 3.183930 4.246637 3.578665 5.049257 4.652472 5.498269 0.000000 7.194909 7.408038 8.070953 3.942694 3.703624 5.890815 5.143623 5.836588 4.435736 4.998143 4.969501 3.877376 3.421614 2.452400 3.419452 3.902691 5.098414 4.402104 5.996026 5.598814 6.406784 0.964909 0.000000 5.649150 5.844788 6.539431 2.933056 3.783898 4.971781 3.756446 4.356883 3.153602 3.658155 3.669444 2.443645 3.259765 2.359130 3.055419 3.620006 4.077030 3.610447 4.652993 4.331313 4.952772 0.981016 1.563472 0.000000 4.178471 4.225346 5.095710 2.998484 5.004119 4.973070 2.683216 3.038265 2.597633 3.013267 2.993767 1.590129 4.405310 3.720593 3.915049 4.537901 4.046511 4.016556 3.953922 3.858056 3.918541 2.768807 3.316154 1.811080 0.000000 4.459098 4.324058 5.363084 3.667188 5.881276 5.848299 3.177367 3.443143 3.183055 3.699503 3.701009 2.192205 5.325234 4.592022 4.601560 5.318966 4.942570 4.959029 4.675525 4.684144 4.509475 3.429728 3.785022 2.460334 0.965584 0.000000 3.535811 3.734271 4.388360 3.500389 4.882797 4.335527 1.695434 2.134669 2.987095 3.067642 2.122973 2.078166 4.348648 3.823960 4.504378 4.978396 3.471858 3.623959 3.639482 3.427227 3.461903 3.289766 3.895300 2.395706 0.995793 1.578711 0.000000 6.436478 6.644289 7.320024 1.971958 3.835662 5.299199 5.216498 5.594997 2.850589 3.408311 4.841209 2.878874 3.051813 2.391104 0.983911 1.551569 4.461978 3.827002 4.520895 4.341127 5.181547 1.783390 2.449448 2.239102 3.446624 4.151458 4.051732 0.000000 H19O9(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 0 143.9946 AuxInfo=1/0/N:1;7;9;13;15;17;19;22;25;2;3;4;5;6;8;10;11;12;14;16;18;20;21;23;24;26;27;28/rA:28nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.6773,-.4133,-.0554;-3.8892,-1.3312,.1599;-4.5252,.0091,-.2458;.995,-1.6916,-1.0361;2.6243,2.8056,.0993;-.6859,3.0305,-.8703;-1.7378,.8773,1.5571;-2.4764,.4547,1.0774;.0278,-1.8491,-.7527;-.5824,-1.135,-1.206;-1.2825,1.4097,.872;-.0067,-1.6551,.2422;2.2744,2.0207,-.3401;2.4403,1.28,.2812;2.5272,-1.436,-1.2484;2.6674,-.7573,-1.9217;-.4346,2.1493,-.5676;.5511,2.1512,-.4963;-1.4905,-.095,-1.7547;-1.1139,.7509,-1.4198;-2.3244,-.2093,-1.2512;2.5876,-.2399,1.2189;3.2414,-.361,1.9182;1.7309,-.5644,1.5698;.0224,-1.139,1.7459;-.2302,-1.7835,2.4192;-.6509,-.4059,1.7729;2.7239,-.9974,-.3898; 0.9461051 0.5497877 0.5085102 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= 522 RedAO= T EigKep= 1.07D-04 NBF= 522 NBsUse= 522 1.00D-06 EigRej= -1.00D+00 NBFU= 522 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= 570 569 569 570 570 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -688.778955619048 -688.795479181673 -0.016523562625 -688.795537849619 -0.000058667945 -688.795548710580 -0.000010860961 -688.795554311813 -0.000005601233 -688.795554359927 -0.000000048114 -688.795554385206 -0.000000025279 -688.795554385287 -0.000000000081 -688.795554385416 -0.000000000128 -688.795554385 9 6.862990091554e+02 -2.858578293903e+03 8.611202605239e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414903608 LenY= 1414571256 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. PT2622.700S Tue Aug 1 13:16:13 2023 -19.17553 -19.14758 -19.14082 -19.13836 -19.13739 -19.13162 -19.13025 -19.12834 -19.12015 -1.08015 -1.03666 -1.03341 -1.02809 -1.02600 -1.01729 -1.01394 -1.00617 -1.00135 -0.57479 -0.57070 -0.55204 -0.54857 -0.54631 -0.54249 -0.53951 -0.53844 -0.53439 -0.52718 -0.45626 -0.44558 -0.42781 -0.41803 -0.41134 -0.40374 -0.39728 -0.38894 -0.37599 -0.34546 -0.34261 -0.33874 -0.33620 -0.33487 -0.33359 -0.32607 -0.32270 -0.00054 0.02449 0.04107 0.04987 0.06074 0.07772 0.08324 0.09896 0.10382 0.10814 0.11657 0.12313 0.13440 0.13533 0.14213 0.14801 0.15070 0.15936 0.16180 0.16940 0.17205 0.18393 0.19631 0.19941 0.20545 0.20726 0.21293 0.22015 0.22291 0.23067 0.23470 0.24118 0.24532 0.25082 0.25561 0.26225 0.27126 0.27251 0.27630 0.28106 0.28266 0.29084 0.29586 0.29976 0.31199 0.32040 0.33523 0.34307 0.36154 0.38724 0.39843 0.41818 0.43277 0.44976 0.46981 0.47598 0.47883 0.49146 0.49632 0.50049 0.50830 0.51923 0.52916 0.53231 0.54620 0.54663 0.55303 0.55758 0.56192 0.57192 0.58640 0.59832 0.60788 0.61721 0.62643 0.62707 0.63930 0.64569 0.66108 0.67963 0.69643 0.70670 0.72107 0.72955 0.74092 0.75057 0.75933 0.76653 0.77293 0.78057 0.79849 0.81326 0.81906 0.82063 0.83108 0.84845 0.85135 0.85717 0.86208 0.86790 0.87618 0.88053 0.89863 0.89959 0.90512 0.91108 0.92706 0.93373 0.94037 0.94463 0.94922 0.96571 0.97317 0.97943 0.98623 0.99975 1.00318 1.00771 1.02424 1.03339 1.04138 1.04235 1.04736 1.05341 1.05771 1.07246 1.07957 1.08619 1.09325 1.10415 1.11125 1.11272 1.12136 1.13207 1.14452 1.14630 1.15775 1.16577 1.16866 1.17978 1.19164 1.19887 1.20860 1.22189 1.22909 1.24264 1.25294 1.25736 1.26730 1.27611 1.28117 1.29161 1.30414 1.31675 1.34885 1.35477 1.36809 1.38334 1.39017 1.39654 1.40830 1.41460 1.44277 1.44423 1.45070 1.46669 1.49795 1.50852 1.51316 1.52108 1.52495 1.53595 1.55247 1.56106 1.56803 1.57668 1.57989 1.60011 1.61059 1.62236 1.64026 1.65362 1.66926 1.69533 1.71822 1.73672 1.75997 1.77083 1.79493 1.80590 1.82872 1.85814 1.86789 1.89655 1.92279 1.96873 1.98582 2.00512 2.04525 2.05574 2.07452 2.08340 2.11263 2.15406 2.22965 2.26504 2.28572 2.31479 2.32215 2.36136 2.37196 2.42634 2.71230 2.71737 2.72763 2.72898 2.74415 2.75181 2.76871 2.78175 2.79878 2.80459 2.82522 2.85589 2.88023 2.88681 2.89675 2.93964 2.96215 3.01261 3.02089 3.09592 3.10602 3.12054 3.15862 3.17981 3.18427 3.20157 3.20946 3.22898 3.24446 3.25421 3.27814 3.28617 3.30819 3.31809 3.33314 3.34598 3.34744 3.35566 3.36206 3.38388 3.38781 3.39629 3.41419 3.41893 3.42856 3.43055 3.43833 3.44561 3.46321 3.47146 3.47928 3.48280 3.50111 3.50408 3.51104 3.51917 3.53877 3.54689 3.55725 3.57642 3.58742 3.60255 3.62435 3.62692 3.71832 3.77461 3.82298 3.84535 3.87728 3.89536 3.90400 3.96120 3.96557 3.99223 4.00302 4.00698 4.02440 4.02765 4.03498 4.03764 4.05390 4.11459 4.12359 4.14333 4.16386 4.16612 4.17431 4.19226 4.20965 4.22950 4.24196 4.25727 4.26533 4.31255 4.32525 4.34175 4.36349 4.37441 4.39103 4.39695 4.42705 4.44545 4.56456 4.62470 4.63263 4.64757 4.65110 4.65500 4.67363 4.69499 4.75315 4.79697 4.80613 4.81420 4.83286 4.86611 4.87452 4.89035 4.90605 4.91941 4.92702 5.02631 5.05248 5.05648 5.08863 5.11135 5.12948 5.13944 5.15214 5.17324 5.17717 5.19714 5.20373 5.21062 5.22326 5.22381 5.26468 5.28293 5.28563 5.29475 5.30331 5.30701 5.32140 5.33244 5.34118 5.35387 5.36602 5.38149 5.39300 5.40695 5.41554 5.41720 5.43478 5.44312 5.45040 5.46335 5.46417 5.47198 5.47689 5.49207 5.50202 5.53498 5.53914 5.54437 5.55744 5.56705 5.57243 5.57801 5.58066 5.58433 5.59346 5.59874 5.60645 5.61854 5.62374 5.64836 5.67671 5.68970 5.70461 5.71761 5.72758 5.74242 5.75687 5.78546 5.79471 5.80604 5.82239 5.85534 5.92291 5.92670 5.95251 5.98648 6.72623 6.79224 6.93006 6.93846 6.95211 6.97154 6.97361 6.98857 6.99725 7.00292 7.00776 7.01741 7.01967 7.04080 7.07145 7.07784 7.09351 7.11846 7.15123 14.36517 14.36942 14.37732 14.38223 14.38711 14.39303 14.39841 14.40393 14.40542 14.41063 14.41347 14.41615 14.42555 14.43310 14.43619 14.43866 14.44341 14.44898 14.45081 14.46728 14.46827 14.47489 14.47748 14.49181 14.49885 14.51866 14.52145 14.65944 14.66365 14.67068 14.68013 14.68291 14.68669 14.68930 14.70340 14.83671 14.90478 15.02866 15.05116 15.05291 15.05827 15.06404 15.06604 15.07081 15.08180 49.98195 49.99889 50.01065 50.02228 50.03785 50.04157 50.05427 50.08951 50.09436 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.587322 0.288161 0.293396 0.614874 0.306418 0.296502 -0.846929 0.423242 -0.847486 0.648892 0.428896 0.558628 -0.792866 0.466604 -0.761755 0.289203 -0.771968 0.494323 -0.879870 0.454353 0.440760 -0.732143 0.311526 0.438074 -0.810946 0.309456 0.514280 0.453696 1.00000 -2.2693 -0.0148 3.3235 4.0244 -15.1435 -42.9582 -55.4913 11.1588 9.1537 -11.9538 22.7208 -5.0938 -17.6270 11.1588 9.1537 -11.9538 -111.6239 54.9145 24.4524 -10.2179 -4.9214 21.6041 35.4783 -21.5475 11.8958 12.7494 -725.8758 -538.2813 -535.0850 139.9503 140.6524 88.9332 -75.8826 10.0822 -62.9885 -320.0238 -319.4940 -195.4982 -31.6444 44.1075 7.0534 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ09 LAMSABHI 01-Aug-2023 0 Single Point basicity/ CONF39 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-688.7955544 RMSD=4.267e-09 Dipole=-1.3517453,0.3497845,-0.7465581 Quadrupole=1.0898027,1.0182966,-2.1080994,-10.4575002,-17.7871302,-0.879508 PG=C01 [X(H19O9)] 0 -3.1469247004 0.8191848831 1.7700604955 0 -3.2524624291 1.779731878 1.7735828448 0 -3.8918380256 0.4761832758 2.2809775731 0 1.6376174832 1.320064704 0.6370841284 0 1.7272750078 -3.0645183113 -1.5846712495 0 -0.8124345353 -3.0541199918 0.7599860734 0 -2.3812704585 -0.3874485718 -0.6763484555 0 -2.7440581281 0.0289549489 0.1293403329 0 0.6926349891 1.6428960015 0.8451963363 0 0.2154940927 0.9388824689 1.4489239296 0 -1.7845534577 -1.0859373078 -0.3353377064 0 0.1945944604 1.6365450596 -0.038317168 0 1.7583568524 -2.3346277225 -0.9539287653 0 1.7762098464 -1.5201672293 -1.5003379848 0 3.0310529947 0.8452567915 0.0977219558 0 3.3171610661 0.0446521165 0.5567911733 0 -0.5546475415 -2.1702064316 0.4708627709 0 0.282710591 -2.2796510513 -0.0425923252 0 -0.5447484547 -0.064055622 2.2386171943 0 -0.5185253897 -0.8754783602 1.6814557848 0 -1.4758124994 0.2399235998 2.1868551214 0 1.7888414859 0.1140083048 -2.2354911828 0 2.085200072 0.2780579768 -3.1389892354 0 0.943670514 0.5984661935 -2.1198253941 0 -0.5288568429 1.3996157608 -1.4343807299 0 -0.9204948389 2.1805379782 -1.8456384362 0 -1.2731609091 0.7710921738 -1.2280484822 0 2.7493414756 0.5475251601 -0.7967471199