Gaussian 16 GINC-CIBELES2-318 LAMSABHI Optimization 9-agua-BF3/ CONF220 water EM64L-G16RevC.01 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.001,-1.2634,.992;-.8833,-.7524,.031;-.7157,-2.0494,1.9147;.9464,-2.1107,.3433;1.2918,-.39,2.3052;-1.1904,2.9963,1.4124;-.2727,-2.0827,-1.9499;-.6148,3.0202,-.5208;-1.2893,-2.7399,-.1706;-1.0722,4.4412,.8337;.2206,-2.703,.0123;-.1497,-1.7703,-3.4785;2.1388,.6829,-.9043;1.5123,.9584,.4811;2.4138,-1.3946,-.8935;1.5992,-.9924,-2.123;-1.0918,-.0383,-2.3436;-2.1113,.4721,-1.2989;.7477,2.1061,-.8937;-.708,1.8608,-1.7004;-.3628,1.1716,2.3073;-1.7766,1.4911,2.8285;.6563,-.1287,1.6291;-1.4078,3.5614,.6236;-.47,-3.0728,-.5566;-.0596,-1.3728,-2.6044;1.8744,1.4235,-.3021;2.4461,-.8135,-1.6634;-1.6571,.7369,-2.1082;-.0971,2.5822,-1.3005;-.9225,1.9012,2.65; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6126347/Gau-1538768.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6126347/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF #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 9-agua-BF3/ CONF220 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 11 23 24 31 25 26 24 30 25 24 25 26 27 28 23 27 28 26 28 26 29 29 27 30 29 30 23 31 31 1.4024 1.4081 1.4257 1.457 0.9935 0.964 0.9944 1.6741 1.7206 0.9888 1.4938 1.0333 0.9649 0.9648 0.9681 0.9644 0.9904 1.7058 1.7979 0.9802 0.9651 1.7687 0.9801 1.7072 0.9879 0.9651 1.4441 1.0516 1.5265 1.0263 1.7859 0.9814 0.9641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 4 1 1 1 5 5 14 6 6 8 7 7 9 7 7 7 12 12 16 13 13 14 13 13 15 17 17 18 8 8 19 6 6 21 1 1 1 1 1 1 4 11 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 25 5 14 21 14 21 21 8 10 10 9 11 11 12 16 17 16 17 17 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.3558 108.837 107.4277 107.6951 112.1539 111.3212 91.2289 160.8323 113.0873 113.94 118.4502 107.331 107.892 94.2404 106.6011 105.6319 108.2192 102.8723 100.0311 103.8097 106.4995 100.1556 109.2529 115.018 113.8399 110.9384 103.2771 108.2207 105.2673 99.6262 102.3054 103.6084 104.6973 106.6004 105.701 107.5999 107.0797 108.103 108.6305 105.8705 104.6874 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 25 24 27 23 26 26 27 29 23 24 25 24 27 23 26 26 27 29 23 6 7 8 13 14 16 17 19 20 21 6 7 8 13 14 16 17 19 20 21 31 26 30 28 27 28 29 30 30 31 31 26 30 28 27 28 29 30 30 31 2 2 1 1 6 1 1 2 1 8 2 2 1 1 6 1 1 2 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 174.2845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.7815 176.6617 167.5941 182.1087 167.848 174.9496 178.0437 174.1646 178.0385 183.7197 171.3889 177.806 183.7342 193.4657 178.7982 178.5497 179.0255 184.7273 180.0152 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 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 5 5 21 21 1 1 5 5 14 14 6 6 10 10 8 8 10 10 9 9 9 11 11 11 4 4 7 7 12 12 17 17 7 7 12 12 16 16 14 14 19 19 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 11 11 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 4 4 4 23 23 23 23 23 23 23 23 23 11 27 27 27 27 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 26 26 26 26 26 26 25 25 28 28 28 28 28 28 29 29 29 29 29 29 28 28 28 28 30 30 30 30 30 30 30 30 11 11 11 5 14 21 5 14 21 5 14 21 25 13 19 13 19 13 19 6 22 6 22 6 22 19 20 19 20 21 22 21 22 12 16 17 12 16 17 7 9 13 15 13 15 13 15 18 20 18 20 18 20 15 16 15 16 8 20 8 20 8 19 8 19 -59.6082 58.8439 -177.828 -179.5897 -56.6631 52.7619 60.2196 -176.8538 -67.4289 -60.5248 62.4018 171.8268 90.2169 -34.8575 75.5329 90.2833 -159.3264 -157.9343 -47.544 -88.0953 24.3411 141.3265 -106.2371 31.6986 144.1351 -26.8049 88.1063 86.696 -158.3928 -4.1738 -114.9106 -120.3673 128.8959 -112.2195 127.8622 14.5835 142.2853 22.367 -90.9117 5.9539 -100.0946 -106.4242 -5.3831 140.5723 -118.3866 6.8958 107.9369 5.9117 116.1962 125.3063 -124.4092 -102.4704 7.8141 -18.0062 87.0956 -126.4331 -21.3313 154.2419 39.5815 44.6851 -69.9752 -141.7352 -28.227 -31.7512 81.757 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1139.4911971571 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.06D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 37 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00236 0.00282 0.00292 0.00378 0.00395 0.00433 0.00535 0.00620 0.00970 0.01130 0.01245 0.01403 0.01558 0.01681 0.01745 0.02079 0.02200 0.02403 0.02622 0.02706 0.03090 0.03330 0.03558 0.03596 0.03678 0.04031 0.04198 0.04314 0.04606 0.04908 0.05200 0.05465 0.05572 0.05757 0.05836 0.06017 0.06534 0.06625 0.06899 0.07086 0.07279 0.07343 0.07755 0.07844 0.08104 0.08135 0.08597 0.08743 0.08860 0.08952 0.09160 0.09776 0.10278 0.10767 0.10995 0.11054 0.11798 0.12174 0.13345 0.13668 0.18426 0.19843 0.20964 0.22897 0.32424 0.35418 0.36498 0.40880 0.41450 0.42574 0.45185 0.47452 0.47611 0.48581 0.49252 0.49667 0.50362 0.50833 0.51065 0.54289 0.54431 0.54464 0.54515 0.54568 0.54616 0.54750 -9.18331382e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.68793 2.66205 2.73624 2.72457 3.52991 1.82441 1.87225 3.24283 3.36460 1.86183 2.91729 1.93442 1.82537 1.82520 1.83793 1.82371 1.86221 3.38327 3.39006 1.85881 1.83378 3.48702 1.84910 3.36204 1.85912 1.83910 2.83459 1.96060 2.90674 1.93947 3.37534 1.85714 1.82420 1.90728 1.87238 1.89407 1.87070 1.96945 1.94732 2.03043 2.99584 1.95206 2.03908 1.98747 1.86740 1.91956 1.67798 1.84664 1.84694 1.93732 1.86504 1.75460 1.82287 1.86199 1.70083 1.70506 2.21394 2.15124 1.71961 1.80113 1.85116 1.80778 1.62019 1.88103 1.80673 1.82244 1.89073 1.78312 1.87161 1.88004 1.83306 1.91514 1.93210 1.83512 3.08831 2.88816 3.09480 2.90884 3.17184 2.91264 2.95601 3.06338 3.03660 3.10252 3.11342 3.03537 3.13204 3.16559 3.26374 3.07173 3.16318 3.15176 3.12197 3.17922 -0.49982 1.54687 -2.57211 2.92577 -1.19749 0.73619 0.80934 2.96928 -1.38024 -1.29810 0.86183 2.79550 1.64623 -0.59652 1.30372 1.59610 -2.78684 -2.69768 -0.79744 -1.61624 0.46770 2.44736 -1.75189 0.52434 2.60828 -0.60397 1.34660 1.38966 -2.94295 -0.03404 -2.04240 -2.08490 2.18993 -1.60214 2.36510 0.64512 2.81668 0.50073 -1.21924 0.10911 -1.82192 -2.07242 -0.42443 2.18906 -2.44614 -0.35914 1.28884 0.59858 2.44431 2.60902 -1.82843 -1.11323 0.73250 -0.00384 1.80471 -1.85022 -0.04167 2.73243 0.75547 0.85525 -1.12170 -2.98490 -1.02094 -1.08495 0.87901 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -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 -0.00000 -0.00002 -0.00012 -0.00006 0.00012 -0.00030 -0.00001 0.00000 -0.00001 -0.00039 0.00004 -0.00013 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00023 -0.00051 0.00004 -0.00002 0.00032 -0.00002 -0.00020 0.00003 -0.00001 -0.00029 0.00005 0.00013 -0.00005 -0.00006 0.00001 0.00000 0.00007 0.00005 -0.00014 0.00005 -0.00000 -0.00001 -0.00022 -0.00011 0.00014 -0.00006 0.00034 -0.00027 -0.00019 -0.00003 0.00002 -0.00000 -0.00011 -0.00033 0.00015 0.00000 -0.00004 0.00005 -0.00025 0.00030 -0.00044 0.00031 0.00004 0.00007 0.00024 0.00031 -0.00036 0.00001 -0.00002 -0.00007 -0.00013 0.00000 0.00017 0.00007 0.00001 -0.00003 -0.00003 -0.00008 0.00015 -0.00003 -0.00011 -0.00018 -0.00011 -0.00002 -0.00009 -0.00001 -0.00003 0.00005 -0.00008 0.00008 -0.00007 -0.00011 -0.00020 -0.00016 -0.00020 -0.00005 -0.00008 -0.00001 0.00012 0.00015 0.00018 -0.00012 0.00004 0.00020 -0.00010 0.00006 0.00014 -0.00016 0.00000 0.00041 -0.00009 0.00008 -0.00011 0.00006 -0.00042 -0.00025 -0.00010 -0.00018 -0.00041 -0.00048 -0.00007 -0.00015 -0.00013 0.00001 -0.00020 -0.00005 0.00021 0.00028 0.00032 0.00039 0.00039 0.00004 -0.00027 0.00038 0.00003 -0.00028 -0.00041 -0.00010 0.00025 0.00052 0.00018 0.00045 0.00002 0.00029 0.00010 -0.00008 -0.00032 -0.00051 0.00005 -0.00014 0.00003 0.00011 -0.00023 -0.00014 0.00051 0.00032 0.00036 0.00018 0.00004 0.00014 -0.00006 0.00003 -0.00003 -0.00000 0.00000 0.00000 0.00009 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00010 -0.00001 -0.00000 0.00000 -0.00002 0.00000 0.00003 -0.00026 0.00004 -0.00001 0.00000 -0.00018 0.00000 0.00003 -0.00001 0.00001 0.00011 -0.00002 -0.00003 0.00000 -0.00003 -0.00000 0.00000 -0.00006 -0.00002 0.00008 0.00002 0.00000 -0.00003 0.00017 0.00006 0.00000 -0.00021 0.00002 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-0.00021 -0.00001 0.00001 0.00000 -0.00038 0.00004 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 -0.00003 -0.00046 0.00003 -0.00001 0.00014 -0.00001 -0.00017 0.00002 0.00000 -0.00018 0.00003 0.00009 -0.00004 -0.00009 0.00001 0.00000 0.00001 0.00003 -0.00006 0.00007 -0.00000 -0.00004 -0.00005 -0.00005 0.00014 -0.00027 0.00036 -0.00015 -0.00015 0.00002 -0.00003 -0.00005 -0.00009 -0.00032 0.00026 0.00000 -0.00002 0.00006 -0.00035 0.00032 -0.00051 0.00039 -0.00000 0.00009 0.00029 0.00014 -0.00037 0.00000 -0.00002 -0.00005 -0.00025 -0.00010 0.00022 -0.00000 -0.00006 0.00002 -0.00003 0.00006 0.00018 -0.00005 -0.00007 -0.00027 -0.00021 0.00002 0.00009 0.00000 -0.00012 0.00035 -0.00036 0.00018 -0.00004 -0.00016 -0.00017 -0.00015 -0.00022 -0.00024 -0.00019 0.00002 0.00009 0.00010 0.00037 0.00006 0.00016 0.00040 0.00009 0.00019 0.00034 0.00003 0.00013 0.00026 -0.00027 -0.00007 -0.00033 -0.00013 -0.00056 -0.00036 -0.00000 -0.00011 -0.00037 -0.00047 -0.00020 -0.00030 0.00002 0.00005 -0.00015 -0.00011 0.00042 0.00048 0.00047 0.00053 0.00055 0.00024 -0.00015 0.00051 0.00020 -0.00019 -0.00053 -0.00028 0.00021 0.00027 0.00008 0.00014 -0.00011 -0.00005 0.00030 -0.00000 -0.00021 -0.00051 0.00024 -0.00006 0.00040 0.00043 0.00009 0.00011 0.00053 0.00032 0.00038 0.00016 0.00017 0.00015 0.00002 -0.00000 2.68788 2.66193 2.73619 2.72469 3.52970 1.82440 1.87226 3.24283 3.36422 1.86186 2.91727 1.93442 1.82538 1.82521 1.83791 1.82371 1.86221 3.38324 3.38960 1.85885 1.83377 3.48716 1.84908 3.36187 1.85914 1.83910 2.83442 1.96063 2.90683 1.93942 3.37525 1.85715 1.82420 1.90730 1.87241 1.89400 1.87077 1.96945 1.94728 2.03038 2.99579 1.95220 2.03880 1.98783 1.86726 1.91941 1.67800 1.84661 1.84688 1.93723 1.86472 1.75486 1.82287 1.86197 1.70090 1.70471 2.21427 2.15073 1.72000 1.80113 1.85125 1.80807 1.62033 1.88066 1.80674 1.82242 1.89068 1.78287 1.87151 1.88026 1.83306 1.91508 1.93213 1.83509 3.08838 2.88834 3.09475 2.90877 3.17156 2.91242 2.95603 3.06347 3.03660 3.10240 3.11377 3.03501 3.13222 3.16555 3.26358 3.07156 3.16304 3.15155 3.12173 3.17902 -0.49979 1.54696 -2.57201 2.92613 -1.19743 0.73634 0.80974 2.96937 -1.38005 -1.29776 0.86186 2.79563 1.64649 -0.59680 1.30365 1.59577 -2.78697 -2.69824 -0.79779 -1.61624 0.46759 2.44699 -1.75236 0.52415 2.60798 -0.60395 1.34666 1.38952 -2.94306 -0.03363 -2.04192 -2.08443 2.19046 -1.60158 2.36533 0.64498 2.81719 0.50093 -1.21943 0.10858 -1.82220 -2.07220 -0.42416 2.18914 -2.44600 -0.35926 1.28879 0.59888 2.44431 2.60881 -1.82894 -1.11299 0.73244 -0.00344 1.80514 -1.85013 -0.04156 2.73296 0.75578 0.85563 -1.12154 -2.98473 -1.02079 -1.08493 0.87901 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.001534 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.539898e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 11 23 24 31 25 26 24 30 25 24 25 26 27 28 23 27 28 26 28 26 29 29 27 30 29 30 23 31 31 1.4224 1.4087 1.448 1.4418 1.8679 0.9654 0.9908 1.716 1.7805 0.9852 1.5438 1.0237 0.9659 0.9659 0.9726 0.9651 0.9854 1.7904 1.7939 0.9836 0.9704 1.8453 0.9785 1.7791 0.9838 0.9732 1.5 1.0375 1.5382 1.0263 1.7862 0.9828 0.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 4 1 1 1 5 5 14 6 6 8 7 7 9 7 7 7 12 12 16 13 13 14 13 13 15 17 17 18 8 8 19 6 6 21 1 1 1 1 1 1 4 11 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 25 5 14 21 14 21 21 8 10 10 9 11 11 12 16 17 16 17 17 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.2793 107.2794 108.5221 107.1834 112.8411 111.5735 116.3353 171.6489 111.8448 116.8305 113.8737 106.9944 109.9826 96.1411 105.8045 105.8217 111.0001 106.8589 100.5311 104.4429 106.6841 97.4505 97.6925 126.8496 123.2571 98.5264 103.1972 106.0637 103.5779 92.83 107.7753 103.5182 104.418 108.3307 102.1653 107.2355 107.7182 105.0268 109.7295 110.7014 105.1448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 24 25 24 27 23 26 26 27 29 23 24 25 24 27 23 26 26 27 29 6 7 8 13 14 16 17 19 20 21 6 7 8 13 14 16 17 19 20 31 26 30 28 27 28 29 30 30 31 31 26 30 28 27 28 29 30 30 2 2 1 1 6 1 1 2 1 8 2 2 1 1 6 1 1 2 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 165.4796 177.3191 166.6643 181.7328 166.8817 169.3669 175.519 173.9841 177.761 178.386 173.9136 179.4528 181.3749 186.9983 175.9969 181.237 180.5828 178.8755 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 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 5 5 21 21 1 1 5 5 14 14 6 6 10 10 8 8 10 10 9 9 9 11 11 11 4 4 7 7 12 12 17 17 7 7 12 12 16 16 14 14 19 19 13 13 14 14 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 11 11 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 4 4 4 23 23 23 23 23 23 23 23 23 11 27 27 27 27 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 26 26 26 26 26 26 25 25 28 28 28 28 28 28 29 29 29 29 29 29 28 28 28 28 30 30 30 30 30 30 30 11 11 11 5 14 21 5 14 21 5 14 21 25 13 19 13 19 13 19 6 22 6 22 6 22 19 20 19 20 21 22 21 22 12 16 17 12 16 17 7 9 13 15 13 15 13 15 18 20 18 20 18 20 15 16 15 16 8 20 8 20 8 19 8 -28.6373 88.6291 -147.3712 167.6341 -68.6109 42.1803 46.372 170.1271 -79.0817 -74.3757 49.3794 160.1706 94.3218 -34.1783 74.6978 91.4496 -159.6743 -154.5659 -45.6898 -92.6037 26.7972 140.2235 -100.3757 30.0426 149.4434 -34.6048 77.1548 79.6219 -168.6186 -1.9505 -117.021 -119.4558 125.4736 -91.7957 135.51 36.9629 161.3841 28.6898 -69.8573 6.2514 -104.3884 -118.7407 -24.318 125.424 -140.1534 -20.5775 73.8452 34.2959 140.0484 149.4858 -104.7616 -63.7832 41.9693 -0.2199 103.4023 -106.0098 -2.3877 156.5565 43.2852 49.0023 -64.269 -171.0222 -58.4955 -62.1631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0365958304 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.001,-1.2634,.992;-.8833,-.7524,.031;-.7157,-2.0494,1.9147;.9464,-2.1107,.3433;1.2918,-.39,2.3052;-1.1904,2.9963,1.4124;-.2727,-2.0827,-1.9499;-.6148,3.0202,-.5208;-1.2893,-2.7399,-.1706;-1.0722,4.4412,.8337;.2206,-2.703,.0123;-.1497,-1.7703,-3.4784;2.1388,.6829,-.9043;1.5123,.9584,.4811;2.4138,-1.3946,-.8935;1.5992,-.9924,-2.123;-1.0918,-.0383,-2.3436;-2.1113,.4721,-1.2989;.7477,2.1061,-.8937;-.708,1.8608,-1.7004;-.3628,1.1716,2.3073;-1.7766,1.4911,2.8285;.6563,-.1287,1.6291;-1.4078,3.5614,.6236;-.47,-3.0728,-.5566;-.0596,-1.3728,-2.6044;1.8744,1.4235,-.3021;2.4461,-.8135,-1.6634;-1.6571,.7369,-2.1082;-.0971,2.5822,-1.3005;-.9225,1.9012,2.65; 0.000000 1.402377 0.000000 1.408077 2.293092 0.000000 1.425655 2.300046 2.288121 0.000000 2.038063 3.167766 2.633699 2.632429 0.000000 4.443115 4.006923 5.092763 5.638298 4.292469 0.000000 3.066045 2.462957 3.889979 2.597178 4.839282 6.159737 0.000000 4.584412 3.822180 5.625090 5.432308 4.821881 2.017163 5.310170 0.000000 2.279590 2.038520 2.270271 2.378654 4.279499 5.951451 2.152047 5.810006 0.000000 5.806895 5.258736 6.589654 6.873397 5.576253 1.560999 7.137822 2.015763 7.254305 0.000000 1.755091 2.241295 2.218744 0.993528 3.428592 6.035931 2.116144 5.808278 1.521299 7.306544 0.000000 4.501618 3.726986 5.429912 3.990342 6.118339 6.908189 1.565022 5.649082 3.630549 7.617628 3.632107 0.000000 3.457510 3.473930 4.853879 3.283732 3.488488 4.669271 3.815324 3.632089 4.899578 5.239859 3.998001 4.228633 0.000000 2.735188 2.977947 4.008169 3.123882 2.279056 3.510652 4.282896 3.127154 4.685148 4.351341 3.910706 5.087753 1.545226 0.000000 3.064966 3.483978 4.255407 2.048397 3.535554 6.130838 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2.742251 0.000000 3.614036 3.862694 4.933266 3.673059 3.213049 3.915781 4.841014 2.999378 5.860919 4.400223 4.841021 5.282734 0.985440 0.983641 2.894185 3.202455 3.939636 3.728837 1.500002 2.936847 3.484138 4.896033 2.772756 4.080551 5.512860 4.463805 0.000000 3.862426 4.208620 5.078300 2.880634 4.291848 6.190894 3.031104 5.041899 4.514815 6.866741 3.319760 3.515203 1.790351 3.002588 0.970395 0.978500 3.485633 3.934584 3.510793 4.023403 5.364642 6.733340 3.943277 6.338753 3.803621 2.805559 2.758418 0.000000 3.911561 2.805529 5.069019 4.071183 5.241804 4.261787 3.002635 3.031387 3.622007 4.952364 3.746825 3.418928 3.770447 3.879622 4.023358 3.476435 0.983802 0.973210 2.952074 1.538179 4.535669 5.101974 4.309410 4.106068 3.827357 2.751877 3.885344 4.061999 0.000000 4.561371 3.943927 5.871644 4.940924 4.892922 2.978742 4.869919 1.023652 5.864095 3.060694 5.460814 4.979090 2.955509 2.905344 4.460705 4.072044 3.015161 2.892610 1.037502 1.026322 3.913928 4.710032 4.088190 2.566716 5.841193 4.314835 2.535598 4.244051 2.561002 0.000000 3.615561 3.514212 4.093011 4.926740 3.229724 1.716033 6.999543 3.418271 6.716248 3.130634 6.175793 7.898139 4.882762 3.429069 5.779297 6.448692 5.663031 4.346486 3.952149 4.323384 0.982754 0.965326 2.767982 2.705690 6.903741 6.990463 4.125893 6.208854 4.928510 4.120075 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1695,1.8346,.0383;-.0138,1.031,-1.125;-.2079,3.1922,-.336;-1.4586,1.5129,.6138;.9621,2.1809,1.665;3.6108,-.4328,-.602;-3.1601,-1.2066,-.7281;2.3788,-2.036,-.2703;-3.0579,.6217,-2.0501;4.4476,-1.7129,-.2898;-2.7762,.9332,-.5766;-3.4346,-2.7408,-.5901;-.1835,-1.1089,2.1256;.8976,-.0899,1.7083;-1.9082,-.0299,1.7015;-2.2787,-1.4523,1.2743;-1.2037,-1.9492,-1.2038;-.2758,-.7493,-1.5056;1.2258,-1.8697,.9114;.77,-2.1918,-.6282;2.4989,1.3666,.1563;3.3715,1.7534,-1.0612;.9073,1.5354,.9491;3.6851,-1.4019,-.7945;-3.4202,.5003,-1.163;-2.7848,-2.0544,-.3949;.7939,-1.0036,2.0575;-1.9637,-.9363,2.0437;-.3303,-1.7171,-1.5926;1.4899,-2.4141,.0686;3.3837,1.2312,-.2494; 0.5283571 0.3977414 0.3049842 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= 406 404 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.34D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 1.74943905e+00 1.19536245e-01 7.68909418e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.013679315 0.058408478 0.040020653 0.001702008 0.009237517 0.007577031 0.003559393 -0.001271002 -0.000026983 0.175473916 0.114032707 0.093544323 0.000408597 -0.001718687 0.001337990 -0.001451567 -0.000851650 -0.001142317 -0.001557950 -0.003126006 0.005289182 0.000977702 -0.002667315 -0.002540711 -0.004533008 -0.010522698 -0.009942737 -0.000307536 0.001587344 0.000417932 -0.037834077 -0.071377507 -0.034018014 0.000167210 -0.000775368 -0.001043154 -0.000116226 -0.000289999 0.001523056 -0.001783233 -0.001498432 0.000491057 0.000962724 -0.000123340 -0.000537583 -0.002575298 -0.000705757 -0.000664171 0.000163162 -0.001298526 0.001231793 0.000921765 -0.000349386 0.000757475 -0.003001541 -0.000085970 -0.001477061 0.001215109 0.000335348 0.004385549 0.000357033 -0.001229804 -0.000852152 -0.001444565 -0.000572773 0.000907278 -0.000420001 -0.007655221 -0.005222731 0.000191491 0.002318117 0.001857245 -0.125542491 -0.091146443 -0.084284483 0.001080483 0.001971913 -0.007519097 0.003451276 0.002647420 -0.000062197 0.005421110 0.000783290 -0.002892666 -0.003493478 0.002719804 -0.006434852 0.000653699 0.002755622 -0.001577450 0.001033606 0.000468322 0.000897795 0.175473916 0.032363242 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04293100022 -1013.04293141207 -0.000000411845 -1013.04293140867 0.000000003401 -1013.04293141930 -0.000000010633 -1013.04293141936 -0.000000000058 -1013.04293142 5 1.009731854541e+03 -4.570541897569e+03 1.462701624140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56609.900S Thu Mar 14 11:56:02 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.024983 -0.477247 -0.548434 -0.260897 0.317362 0.474030 0.428034 0.514474 0.238556 0.337451 0.182158 0.352197 0.415924 0.387902 0.292405 0.375449 0.418324 0.299674 0.517771 0.475214 0.410821 0.312502 -0.656100 -0.785499 -0.700103 -0.784120 -0.797831 -0.655838 -0.661921 -0.721754 -0.725486 -0.00000 -24.65009 -24.64873 -24.63997 -19.16832 -19.13375 -19.13300 -19.13296 -19.13073 -19.12703 -19.12551 -19.12528 -19.12168 -6.85798 -1.20048 -1.15905 -1.15387 -1.07408 -1.03035 -1.02568 -1.02290 -1.01910 -1.01470 -1.00828 -1.00554 -1.00081 -0.58165 -0.56919 -0.56299 -0.54840 -0.54413 -0.54143 -0.53836 -0.53622 -0.53368 -0.53020 -0.51915 -0.50195 -0.49549 -0.44401 -0.44036 -0.43723 -0.42216 -0.41759 -0.41586 -0.40966 -0.40530 -0.40337 -0.39558 -0.38852 -0.38603 -0.38102 -0.37175 -0.35981 -0.33844 -0.33451 -0.33119 -0.33035 -0.32837 -0.32766 -0.32298 -0.31943 -0.00680 0.01525 0.02569 0.02863 0.05619 0.06610 0.07190 0.07703 0.08960 0.10784 0.11131 0.12003 0.12263 0.12664 0.13100 0.13746 0.14098 0.15287 0.15648 0.15994 0.16590 0.17079 0.17270 0.18035 0.18500 0.18781 0.19242 0.19754 0.20587 0.21156 0.22033 0.22411 0.22795 0.23022 0.24134 0.24277 0.24670 0.25095 0.25330 0.25646 0.25916 0.26141 0.27086 0.27309 0.27836 0.28059 0.28806 0.29069 0.29824 0.30283 0.30719 0.30770 0.30983 0.31951 0.32136 0.33623 0.33926 0.34959 0.35782 0.36465 0.38258 0.38579 0.40302 0.41182 0.42871 0.44901 0.45153 0.46742 0.47589 0.48925 0.49892 0.50133 0.51630 0.52013 0.53164 0.53788 0.54306 0.55357 0.55968 0.57033 0.57183 0.57990 0.58994 0.59750 0.60527 0.62378 0.62867 0.63836 0.64698 0.66460 0.66584 0.68507 0.69137 0.70250 0.71561 0.79171 0.94591 0.94934 0.95854 0.96208 0.96550 0.97911 0.98228 0.99474 1.00208 1.00626 1.01861 1.03223 1.03867 1.05115 1.05433 1.06128 1.06664 1.07297 1.08215 1.08631 1.09506 1.09793 1.10981 1.12476 1.13244 1.14236 1.15050 1.17521 1.19356 1.21361 1.22225 1.24205 1.25319 1.26840 1.27682 1.29708 1.30603 1.30611 1.32194 1.32434 1.33884 1.34198 1.35255 1.36456 1.38210 1.38340 1.38555 1.39916 1.40457 1.41001 1.41977 1.43430 1.44044 1.44307 1.45484 1.45640 1.48775 1.49015 1.50720 1.51109 1.51922 1.53826 1.55254 1.57136 1.57579 1.58456 1.59512 1.60948 1.63141 1.64884 1.65601 1.66291 1.67260 1.69999 1.70658 1.71394 1.73665 1.74696 1.75759 1.77823 1.78629 1.82814 1.84450 1.85872 1.89579 1.99933 2.01162 2.02158 2.04252 2.05721 2.05963 2.07871 2.12355 2.15446 2.17624 2.21041 2.22123 2.25216 2.25789 2.28195 2.29472 2.33804 2.35196 2.37113 2.38725 2.39897 2.41259 2.46256 2.47772 2.51639 2.56966 2.57503 2.60624 2.61792 2.67059 2.70010 2.70715 2.72351 2.73072 2.74676 2.74967 2.76724 2.78382 2.80876 2.82210 2.86023 2.89165 2.91165 3.07038 3.08506 3.09080 3.10492 3.10589 3.11651 3.12741 3.13079 3.13511 3.13954 3.15348 3.15982 3.17045 3.17532 3.18005 3.19840 3.22750 3.27929 3.29965 3.30557 3.30886 3.32619 3.32833 3.34201 3.34947 3.37691 3.49098 3.52470 3.65651 3.68029 3.69361 3.71360 3.72739 3.73455 3.74712 3.78708 3.80803 3.81006 3.82459 3.84188 3.85310 3.86264 3.88032 3.88327 3.90702 3.90778 3.92056 3.92393 3.92964 3.93535 3.95419 3.95901 3.96749 3.97765 4.09541 4.21274 4.23200 4.35847 4.65052 4.67208 4.96824 4.98004 4.99285 5.01718 5.02213 5.03405 5.05020 5.14164 5.17564 5.34529 5.37269 5.38444 5.40163 5.40520 5.44826 5.46297 5.46786 5.56995 5.63025 5.65117 5.66107 5.66744 5.67484 5.71314 5.73597 5.74786 5.75816 6.32249 6.35024 6.37902 6.42300 6.44481 6.47616 6.54326 6.64531 6.66948 14.55555 49.86477 49.89119 49.89640 49.91701 49.92321 49.93794 49.94952 49.96151 49.97416 66.84293 66.85151 66.85374 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.985566 -0.482046 -0.421364 -0.477834 0.331863 0.456598 0.415907 0.515863 0.307286 0.333361 0.319362 0.363345 0.384746 0.400129 0.297689 0.380293 0.401073 0.317873 0.486992 0.461926 0.411508 0.316033 -0.785841 -0.768560 -0.644834 -0.778346 -0.762564 -0.673310 -0.684695 -0.673433 -0.734587 -0.00000 7.05103988e-01 -1.41463240e+00 -7.13835598e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7922 -3.5956 -1.8144 4.4082 -71.1235 -88.5150 -91.1163 10.1655 9.8832 5.3364 12.4615 -4.9301 -7.5314 10.1655 9.8832 5.3364 51.0878 -43.7254 -32.2765 -6.6377 -61.3631 -28.9101 -3.8666 41.2426 8.5819 -21.8105 -2100.6801 -1573.5750 -791.5658 18.3263 57.6649 129.2040 43.4728 75.0991 24.4240 -468.6278 -517.2313 -366.5119 -12.4290 26.4508 22.3624 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0429314 8.779E-9 1.155E-5 -7.7164184,0.3713494,7.345069,2.4188245,4.3773001,10.5042009 C01 [X(B1F3H18O9)] -0.8014882 1.2151048 -0.942897 -0.000015980 -0.000001906 -0.000012136 0.000006632 -0.000012443 0.000005967 -0.000011924 0.000009955 -0.000014127 -0.000012739 -0.000006020 -0.000007351 -0.000001615 -0.000005464 -0.000005230 0.000026774 -0.000002686 0.000001496 -0.000030954 -0.000002176 0.000011166 0.000028896 -0.000000581 -0.000000065 -0.000014378 0.000004902 -0.000001732 0.000021920 0.000003838 0.000008296 -0.000034203 0.000002473 0.000006142 -0.000021787 0.000007510 -0.000003078 0.000002363 -0.000028952 -0.000004129 0.000004322 -0.000023859 -0.000001250 -0.000007828 0.000002113 0.000001732 -0.000008149 -0.000001737 -0.000000770 -0.000011324 0.000000203 0.000000880 0.000002951 0.000009649 0.000008101 -0.000002915 -0.000002894 -0.000001902 0.000019377 0.000006326 0.000003819 0.000011690 0.000002175 0.000002040 0.000010058 0.000000839 0.000004787 0.000007794 0.000002641 0.000022478 -0.000002416 0.000015211 0.000000990 0.000013831 0.000018396 -0.000014662 0.000030398 0.000004962 -0.000009376 -0.000001109 0.000007516 0.000007728 0.000000104 -0.000014893 -0.000001720 -0.000000931 0.000001492 -0.000012505 -0.000008456 0.000001253 -0.000000410 -0.000000403 0.000002158 0.000004821 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.006,-1.0832,1.5282;-1.1542,-.7072,.7962;-.3773,-1.8531,2.6438;.7978,-1.9389,.6695;1.4105,-.067,2.5487;-1.2339,3.1926,1.3788;-.1921,-2.2033,-2.6535;-.6722,2.9982,-.582;-1.5404,-3.2231,-1.1559;-1.049,4.5951,.7191;-.1415,-2.9349,-.6014;.0145,-1.6436,-4.0999;2.1107,.6813,-.8123;1.4994,1.0301,.561;1.97,-1.3917,-.7768;1.6344,-1.0491,-2.2305;-.9827,-.228,-2.3732;-1.4568,-.085,-.9081;.686,2.0967,-.892;-.7482,1.6562,-1.5484;-.3252,1.443,2.4569;-1.6795,1.8214,3.1019;.7245,.1122,1.8934;-1.4211,3.7181,.56;-.6027,-3.3468,-1.352;.0854,-1.4092,-3.1664;1.8753,1.4515,-.2444;2.3307,-.9338,-1.5527;-1.5182,.3448,-1.7791;-.1809,2.479,-1.3147;-.8737,2.2086,2.7377; Gaussian 16 GINC-CIBELES2-318 LAMSABHI Optimization 9-agua-BF3/ CONF220 water EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.006,-1.0832,1.5282;-1.1542,-.7072,.7962;-.3773,-1.8531,2.6439;.7978,-1.9389,.6695;1.4105,-.067,2.5487;-1.2339,3.1926,1.3788;-.1921,-2.2033,-2.6535;-.6722,2.9982,-.582;-1.5404,-3.2231,-1.1559;-1.049,4.5951,.7191;-.1415,-2.9349,-.6014;.0145,-1.6436,-4.0999;2.1107,.6813,-.8124;1.4994,1.0301,.561;1.97,-1.3917,-.7768;1.6344,-1.0491,-2.2305;-.9827,-.228,-2.3732;-1.4568,-.085,-.9081;.686,2.0967,-.892;-.7482,1.6562,-1.5484;-.3252,1.443,2.4569;-1.6795,1.8214,3.1019;.7245,.1122,1.8934;-1.4211,3.7181,.56;-.6027,-3.3468,-1.352;.0854,-1.4092,-3.1664;1.8753,1.4515,-.2444;2.3307,-.9338,-1.5527;-1.5182,.3448,-1.7791;-.1809,2.479,-1.3147;-.8737,2.2086,2.7377; Optimization 9-agua-BF3/ CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF220/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 4 5 6 6 7 7 8 8 9 10 11 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 21 22 2 3 4 23 11 23 24 31 25 26 24 30 25 24 25 26 27 28 23 27 28 26 28 26 29 29 27 30 29 30 23 31 31 1.4224 1.4087 1.448 1.4418 1.8679 0.9654 0.9908 1.716 1.7805 0.9852 1.5438 1.0237 0.9659 0.9659 0.9726 0.9651 0.9854 1.7904 1.7939 0.9836 0.9704 1.8453 0.9785 1.7791 0.9838 0.9732 1.5 1.0375 1.5382 1.0263 1.7862 0.9828 0.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 2 2 2 3 3 4 1 4 1 1 1 5 5 14 6 6 8 7 7 9 7 7 7 12 12 16 13 13 14 13 13 15 17 17 18 8 8 19 6 6 21 1 1 1 1 1 1 4 11 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 11 25 5 14 21 14 21 21 8 10 10 9 11 11 12 16 17 16 17 17 14 19 19 15 16 16 18 20 20 19 20 20 21 22 22 109.2793 107.2794 108.5221 107.1834 112.8411 111.5735 116.3353 171.6489 111.8448 116.8305 113.8737 106.9944 109.9826 96.1411 105.8045 105.8217 111.0001 106.8589 100.5311 104.4429 106.6841 97.4505 97.6925 126.8496 123.2571 98.5264 103.1972 106.0637 103.5779 92.83 107.7753 103.5182 104.418 108.3307 102.1653 107.2355 107.7182 105.0268 109.7295 110.7014 105.1448 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 24 25 24 27 23 26 26 27 29 23 24 25 24 27 23 26 26 27 29 23 6 7 8 13 14 16 17 19 20 21 6 7 8 13 14 16 17 19 20 21 31 26 30 28 27 28 29 30 30 31 31 26 30 28 27 28 29 30 30 31 2 2 1 1 6 1 1 2 1 8 2 2 1 1 6 1 1 2 1 8 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 176.9472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 165.4796 177.3191 166.6643 181.7328 166.8817 169.3669 175.519 173.9841 177.761 178.386 173.9136 179.4528 181.3749 186.9983 175.9969 181.237 180.5828 178.8755 182.1556 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 2 3 23 2 2 2 3 3 3 4 4 4 1 1 1 5 5 21 21 1 1 5 5 14 14 6 6 10 10 8 8 10 10 9 9 9 11 11 11 4 4 7 7 12 12 17 17 7 7 12 12 16 16 14 14 19 19 13 13 14 14 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 4 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 25 25 11 11 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 29 29 29 29 4 4 4 23 23 23 23 23 23 23 23 23 11 27 27 27 27 27 27 31 31 31 31 31 31 30 30 30 30 31 31 31 31 26 26 26 26 26 26 25 25 28 28 28 28 28 28 29 29 29 29 29 29 28 28 28 28 30 30 30 30 30 30 30 30 11 11 11 5 14 21 5 14 21 5 14 21 25 13 19 13 19 13 19 6 22 6 22 6 22 19 20 19 20 21 22 21 22 12 16 17 12 16 17 7 9 13 15 13 15 13 15 18 20 18 20 18 20 15 16 15 16 8 20 8 20 8 19 8 19 -28.6373 88.6291 -147.3712 167.6341 -68.6109 42.1803 46.372 170.1271 -79.0817 -74.3757 49.3794 160.1706 94.3218 -34.1783 74.6978 91.4496 -159.6743 -154.5659 -45.6898 -92.6037 26.7972 140.2235 -100.3757 30.0426 149.4434 -34.6048 77.1548 79.6219 -168.6186 -1.9505 -117.021 -119.4558 125.4736 -91.7957 135.51 36.9629 161.3841 28.6898 -69.8573 6.2514 -104.3884 -118.7407 -24.318 125.424 -140.1534 -20.5775 73.8452 34.2959 140.0484 149.4858 -104.7616 -63.7832 41.9693 -0.2199 103.4023 -106.0098 -2.3877 156.5565 43.2852 49.0023 -64.269 -171.0222 -58.4955 -62.1631 50.3637 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00053 0.00142 0.00150 0.00198 0.00219 0.00260 0.00270 0.00332 0.00365 0.00383 0.00427 0.00488 0.00601 0.00635 0.00681 0.00739 0.00756 0.00815 0.00879 0.00890 0.01054 0.01084 0.01121 0.01168 0.01241 0.01291 0.01310 0.01395 0.01435 0.01481 0.01543 0.01608 0.01649 0.01750 0.01841 0.01894 0.01953 0.02098 0.02106 0.02213 0.02328 0.02390 0.02781 0.02992 0.03236 0.03370 0.03518 0.04067 0.04589 0.04620 0.05359 0.05473 0.05786 0.06088 0.06467 0.06744 0.06909 0.07091 0.07634 0.08080 0.10222 0.12967 0.16176 0.16913 0.22033 0.24537 0.28904 0.29953 0.33780 0.35104 0.38159 0.42430 0.43212 0.44329 0.45207 0.45830 0.46215 0.46943 0.48651 0.49438 0.50000 0.52444 0.52449 0.52554 0.52621 0.52766 Angle between quadratic step and forces= 78.37 degrees. 1 2 3 0.00112897 0.00000242 0.00000000 0.00000417 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 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 2.68793 2.66205 2.73624 2.72457 3.52991 1.82441 1.87225 3.24283 3.36460 1.86183 2.91729 1.93442 1.82537 1.82520 1.83793 1.82371 1.86221 3.38327 3.39006 1.85881 1.83378 3.48702 1.84910 3.36204 1.85912 1.83910 2.83459 1.96060 2.90674 1.93947 3.37534 1.85714 1.82420 1.90728 1.87238 1.89407 1.87070 1.96945 1.94732 2.03043 2.99584 1.95206 2.03908 1.98747 1.86740 1.91956 1.67798 1.84664 1.84694 1.93732 1.86504 1.75460 1.82287 1.86199 1.70083 1.70506 2.21394 2.15124 1.71961 1.80113 1.85116 1.80778 1.62019 1.88103 1.80673 1.82244 1.89073 1.78312 1.87161 1.88004 1.83306 1.91514 1.93210 1.83512 3.08831 2.88816 3.09480 2.90884 3.17184 2.91264 2.95601 3.06338 3.03660 3.10252 3.11342 3.03537 3.13204 3.16559 3.26374 3.07173 3.16318 3.15176 3.12197 3.17922 -0.49982 1.54687 -2.57211 2.92577 -1.19749 0.73619 0.80934 2.96928 -1.38024 -1.29810 0.86183 2.79550 1.64623 -0.59652 1.30372 1.59610 -2.78684 -2.69768 -0.79744 -1.61624 0.46770 2.44736 -1.75189 0.52434 2.60828 -0.60397 1.34660 1.38966 -2.94295 -0.03404 -2.04240 -2.08490 2.18993 -1.60214 2.36510 0.64512 2.81668 0.50073 -1.21924 0.10911 -1.82192 -2.07242 -0.42443 2.18906 -2.44614 -0.35914 1.28884 0.59858 2.44431 2.60902 -1.82843 -1.11323 0.73250 -0.00384 1.80471 -1.85022 -0.04167 2.73243 0.75547 0.85525 -1.12170 -2.98490 -1.02094 -1.08495 0.87901 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 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0.00042 0.00039 0.00015 0.00011 0.00032 0.00022 0.00051 0.00041 0.00504 0.00297 0.00150 0.00449 0.00241 0.00094 -0.01519 -0.01633 0.00054 -0.00041 -0.00018 -0.00113 -0.00087 -0.00183 0.00092 0.00024 -0.00135 -0.00203 0.00126 0.00057 0.00143 0.00120 0.00089 0.00066 0.00046 0.00026 0.00005 -0.00014 0.00085 0.00065 0.00044 0.00024 -0.00010 -0.00005 0.00003 0.00004 -0.00089 -0.00001 0.00001 0.00016 -0.00127 0.00010 0.00051 -0.00010 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00011 -0.00061 0.00004 0.00000 0.00007 -0.00002 0.00006 0.00003 0.00001 -0.00019 0.00005 0.00021 -0.00005 -0.00025 0.00000 -0.00000 -0.00005 -0.00003 0.00008 0.00002 0.00000 -0.00002 -0.00017 -0.00028 0.00007 -0.00120 0.00041 0.00014 0.00036 0.00028 -0.00002 -0.00011 -0.00019 0.00077 0.00085 0.00003 -0.00004 -0.00033 -0.00145 0.00213 -0.00246 0.00149 0.00003 0.00062 0.00036 -0.00067 -0.00115 0.00005 0.00001 -0.00042 -0.00057 -0.00019 0.00027 -0.00011 -0.00034 0.00044 -0.00002 0.00047 0.00073 0.00019 0.00009 -0.00035 -0.00064 0.00032 0.00017 -0.00019 -0.00021 0.00039 -0.00084 0.00029 0.00028 -0.00070 0.00023 -0.00044 -0.00036 -0.00042 -0.00037 0.00017 0.00011 0.00011 0.00122 0.00049 0.00034 0.00123 0.00050 0.00036 0.00122 0.00049 0.00034 0.01423 -0.00120 -0.00030 -0.00180 -0.00090 -0.00136 -0.00046 0.00092 0.00109 0.00017 0.00035 -0.00021 -0.00004 0.00042 0.00039 0.00015 0.00011 0.00032 0.00022 0.00051 0.00041 0.00504 0.00297 0.00150 0.00449 0.00241 0.00094 -0.01519 -0.01633 0.00054 -0.00041 -0.00017 -0.00113 -0.00087 -0.00183 0.00092 0.00024 -0.00134 -0.00203 0.00126 0.00057 0.00143 0.00120 0.00089 0.00066 0.00046 0.00026 0.00005 -0.00014 0.00085 0.00065 0.00044 0.00024 2.68783 2.66201 2.73627 2.72460 3.52902 1.82440 1.87225 3.24299 3.36333 1.86193 2.91780 1.93432 1.82537 1.82521 1.83793 1.82371 1.86224 3.38316 3.38945 1.85885 1.83378 3.48709 1.84907 3.36210 1.85915 1.83911 2.83440 1.96065 2.90695 1.93941 3.37509 1.85714 1.82420 1.90723 1.87235 1.89415 1.87073 1.96945 1.94730 2.03026 2.99555 1.95213 2.03788 1.98789 1.86754 1.91992 1.67826 1.84662 1.84683 1.93713 1.86581 1.75545 1.82290 1.86195 1.70051 1.70361 2.21608 2.14878 1.72110 1.80116 1.85178 1.80813 1.61952 1.87988 1.80678 1.82245 1.89031 1.78255 1.87142 1.88030 1.83296 1.91480 1.93255 1.83511 3.08878 2.88890 3.09499 2.90893 3.17148 2.91200 2.95633 3.06355 3.03641 3.10230 3.11381 3.03452 3.13233 3.16587 3.26303 3.07195 3.16274 3.15140 3.12154 3.17884 -0.49964 1.54698 -2.57200 2.92699 -1.19700 0.73653 0.81058 2.96978 -1.37988 -1.29688 0.86232 2.79585 1.66046 -0.59772 1.30342 1.59430 -2.78774 -2.69904 -0.79790 -1.61532 0.46879 2.44753 -1.75154 0.52413 2.60824 -0.60355 1.34699 1.38981 -2.94284 -0.03372 -2.04218 -2.08439 2.19033 -1.59710 2.36806 0.64662 2.82117 0.50314 -1.21830 0.09391 -1.83825 -2.07188 -0.42484 2.18889 -2.44726 -0.36002 1.28702 0.59950 2.44454 2.60768 -1.83047 -1.11197 0.73307 -0.00241 1.80591 -1.84933 -0.04101 2.73288 0.75573 0.85531 -1.12185 -2.98406 -1.02029 -1.08451 0.87925 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.003240 0.001129 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.912791e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1085.0868750711 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0335623170 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.422391 0.000000 1.408698 2.308848 0.000000 1.447957 2.311555 2.299177 0.000000 2.011632 3.171523 2.528910 2.722318 0.000000 4.454440 3.943858 5.271992 5.564468 4.357346 0.000000 4.333615 3.881222 5.312110 3.477332 5.847641 6.816158 0.000000 4.644448 3.982657 5.833445 5.301186 4.851267 2.048884 5.619365 0.000000 3.764992 3.207782 4.203324 3.232404 5.691504 6.905088 2.258470 6.307805 0.000000 5.831833 5.303844 6.762802 6.790148 5.579555 1.560854 7.637167 2.093988 8.054906 0.000000 2.825870 2.818031 3.428865 1.867946 4.533915 6.531498 2.179218 5.956842 1.532193 7.698545 0.000000 5.655918 5.119949 6.758348 4.842275 6.974139 7.413722 1.564604 5.864627 3.685029 7.954566 3.732472 0.000000 3.608517 3.895415 4.955694 3.284104 3.513868 4.721591 4.124749 3.628410 5.356612 5.257945 4.265427 4.539525 0.000000 2.762568 3.180384 4.021624 3.052711 2.272160 3.579999 4.862986 3.145809 5.502558 4.385054 4.445741 5.574708 1.543126 0.000000 3.043966 3.564167 4.174185 1.940475 3.623170 5.993954 2.975765 5.127455 3.977550 6.869767 2.621193 3.863956 2.078120 2.806454 0.000000 4.096398 4.129585 5.334074 3.146657 4.884218 6.264671 2.201619 4.941566 3.995044 6.910696 3.060047 2.544059 2.287455 3.483320 1.530700 0.000000 4.114546 3.209935 5.308307 3.918545 5.475247 5.083410 2.145972 3.703170 3.280758 5.729665 3.342759 2.445351 3.582161 4.043886 3.552576 2.746576 0.000000 3.011896 1.839319 4.111922 3.317958 4.491207 4.002736 3.022101 3.198132 3.149030 4.971613 3.153741 3.844698 3.650079 3.484351 3.669834 3.497686 1.546545 0.000000 4.053559 3.754694 5.406846 4.328616 4.128538 3.169114 4.729067 1.659410 5.772991 3.442041 5.107471 4.973122 2.009759 1.977457 3.718987 3.547870 3.222279 3.058058 0.000000 4.187939 3.353745 5.479837 4.498253 4.941256 3.341386 4.052936 1.655497 4.958825 3.724108 4.726890 4.240365 3.108869 3.145374 4.156172 3.668904 2.070195 1.985965 1.637650 0.000000 2.711748 2.840451 3.301838 3.986596 2.302388 2.247041 6.279202 3.431317 6.025060 3.671428 5.343415 7.254880 4.147432 2.663482 4.874435 5.658770 5.153037 3.864949 3.558719 4.033197 0.000000 3.708646 3.462090 3.925308 5.117959 3.663314 2.246728 7.178765 3.996308 6.602699 3.710560 6.221084 8.169544 5.566519 4.145834 6.219919 6.903325 5.887451 4.445630 4.649960 4.745523 1.547050 0.000000 1.441780 2.324837 2.374860 2.389671 0.965435 3.686332 5.184199 4.050628 5.054998 4.961885 4.032216 6.285429 3.092940 1.793943 3.308039 4.379828 4.608048 3.556030 3.420208 4.049572 1.786152 3.187656 0.000000 5.101601 4.439592 6.039110 6.077602 5.128337 0.990751 6.848329 1.543765 7.151165 0.965857 6.873746 7.247308 4.855768 3.969256 6.276685 6.312630 4.936364 4.076748 3.029366 3.024821 3.158365 3.182028 4.402734 0.000000 3.713527 3.447701 4.271874 2.833745 5.479606 7.114770 1.780470 6.391997 0.965946 8.219656 0.972588 3.291285 4.886705 5.218808 3.282116 3.325024 3.303644 3.400920 5.612909 5.009044 6.125915 6.907068 4.925396 7.364704 0.000000 4.706585 4.210867 5.845540 3.937281 6.018319 6.601214 0.985237 5.165142 3.158441 7.241245 2.993110 0.965064 3.743470 4.673645 3.043357 1.845252 1.779113 3.038443 4.222011 3.565072 6.318599 7.269344 5.322117 6.514984 2.742251 0.000000 3.614036 3.862694 4.933266 3.673059 3.213049 3.915781 4.841014 2.999378 5.860919 4.400223 4.841021 5.282734 0.985440 0.983641 2.894185 3.202455 3.939636 3.728837 1.500002 2.936847 3.484138 4.896033 2.772756 4.080551 5.512860 4.463805 0.000000 3.862426 4.208620 5.078300 2.880634 4.291848 6.190894 3.031104 5.041899 4.514815 6.866741 3.319760 3.515203 1.790351 3.002588 0.970395 0.978500 3.485633 3.934584 3.510793 4.023403 5.364642 6.733340 3.943277 6.338753 3.803621 2.805559 2.758418 0.000000 3.911561 2.805529 5.069019 4.071183 5.241804 4.261787 3.002635 3.031387 3.622007 4.952364 3.746825 3.418928 3.770447 3.879622 4.023358 3.476435 0.983802 0.973210 2.952074 1.538179 4.535669 5.101974 4.309410 4.106068 3.827357 2.751877 3.885344 4.061999 0.000000 4.561371 3.943927 5.871644 4.940924 4.892922 2.978742 4.869919 1.023652 5.864095 3.060694 5.460814 4.979090 2.955509 2.905344 4.460705 4.072044 3.015161 2.892610 1.037502 1.026322 3.913928 4.710032 4.088190 2.566716 5.841193 4.314835 2.535598 4.244051 2.561002 0.000000 3.615561 3.514212 4.093011 4.926740 3.229724 1.716033 6.999543 3.418271 6.716248 3.130634 6.175793 7.898139 4.882762 3.429069 5.779297 6.448692 5.663031 4.346486 3.952149 4.323384 0.982754 0.965326 2.767982 2.705690 6.903741 6.990463 4.125893 6.208854 4.928510 4.120075 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1695,1.8346,.0383;-.0138,1.031,-1.125;-.2079,3.1922,-.336;-1.4586,1.5129,.6138;.9621,2.1809,1.665;3.6108,-.4328,-.602;-3.1601,-1.2066,-.7281;2.3788,-2.036,-.2703;-3.0579,.6217,-2.0501;4.4476,-1.7129,-.2898;-2.7762,.9332,-.5766;-3.4346,-2.7408,-.5901;-.1835,-1.1089,2.1256;.8976,-.0899,1.7083;-1.9082,-.0299,1.7015;-2.2787,-1.4523,1.2743;-1.2037,-1.9492,-1.2038;-.2758,-.7493,-1.5056;1.2258,-1.8697,.9114;.77,-2.1918,-.6282;2.4989,1.3666,.1563;3.3715,1.7534,-1.0612;.9073,1.5354,.9491;3.6851,-1.4019,-.7945;-3.4202,.5003,-1.163;-2.7848,-2.0544,-.3949;.7939,-1.0036,2.0575;-1.9637,-.9363,2.0437;-.3303,-1.7171,-1.5926;1.4899,-2.4141,.0686;3.3837,1.2312,-.2494; 0.5283571 0.3977414 0.3049842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.34D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04293141937 -1013.04293142 1 1.009731860177e+03 -4.570541871821e+03 1.462701592756e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.39D+01 9.52D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.98D+00 1.46D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.68D-02 1.80D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.46D-04 7.55D-04. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 3.01D-07 4.18D-05. 67 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.69D-10 1.37D-06. 8 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.84D-13 4.93D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.83D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 543 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.538 1.102 117.273 -0.727 0.880 112.774 110.672 1.421 111.086 -0.610 0.564 106.375 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT18817.800S Thu Mar 14 12:35:27 2024 -24.65009 -24.64873 -24.63997 -19.16832 -19.13375 -19.13300 -19.13296 -19.13073 -19.12702 -19.12551 -19.12529 -19.12168 -6.85798 -1.20048 -1.15905 -1.15387 -1.07408 -1.03035 -1.02568 -1.02290 -1.01910 -1.01470 -1.00828 -1.00554 -1.00081 -0.58165 -0.56919 -0.56299 -0.54840 -0.54413 -0.54143 -0.53836 -0.53622 -0.53368 -0.53020 -0.51915 -0.50195 -0.49549 -0.44401 -0.44036 -0.43723 -0.42216 -0.41759 -0.41586 -0.40966 -0.40530 -0.40337 -0.39558 -0.38852 -0.38603 -0.38102 -0.37175 -0.35982 -0.33844 -0.33451 -0.33119 -0.33035 -0.32837 -0.32766 -0.32298 -0.31943 -0.00680 0.01525 0.02569 0.02863 0.05619 0.06610 0.07190 0.07703 0.08960 0.10784 0.11131 0.12003 0.12263 0.12664 0.13100 0.13746 0.14098 0.15287 0.15648 0.15994 0.16590 0.17079 0.17270 0.18035 0.18500 0.18781 0.19242 0.19754 0.20587 0.21156 0.22033 0.22411 0.22795 0.23022 0.24134 0.24277 0.24670 0.25095 0.25330 0.25646 0.25916 0.26141 0.27086 0.27309 0.27836 0.28059 0.28806 0.29069 0.29824 0.30283 0.30719 0.30770 0.30983 0.31951 0.32136 0.33623 0.33926 0.34959 0.35782 0.36465 0.38258 0.38579 0.40302 0.41182 0.42871 0.44901 0.45153 0.46742 0.47589 0.48925 0.49892 0.50133 0.51630 0.52013 0.53164 0.53788 0.54306 0.55357 0.55968 0.57033 0.57183 0.57990 0.58994 0.59750 0.60527 0.62378 0.62867 0.63836 0.64698 0.66460 0.66584 0.68507 0.69137 0.70250 0.71561 0.79171 0.94591 0.94934 0.95854 0.96208 0.96550 0.97911 0.98228 0.99474 1.00208 1.00626 1.01861 1.03223 1.03867 1.05115 1.05433 1.06128 1.06664 1.07297 1.08215 1.08631 1.09506 1.09793 1.10981 1.12476 1.13244 1.14236 1.15050 1.17521 1.19356 1.21361 1.22225 1.24205 1.25319 1.26840 1.27682 1.29708 1.30603 1.30611 1.32194 1.32434 1.33884 1.34198 1.35255 1.36456 1.38210 1.38340 1.38555 1.39916 1.40457 1.41001 1.41977 1.43430 1.44044 1.44307 1.45484 1.45640 1.48775 1.49015 1.50720 1.51109 1.51922 1.53826 1.55254 1.57136 1.57579 1.58456 1.59512 1.60948 1.63141 1.64884 1.65601 1.66291 1.67260 1.69999 1.70658 1.71394 1.73665 1.74696 1.75759 1.77823 1.78629 1.82814 1.84450 1.85872 1.89579 1.99933 2.01162 2.02158 2.04252 2.05721 2.05963 2.07871 2.12355 2.15446 2.17624 2.21041 2.22123 2.25216 2.25789 2.28195 2.29472 2.33804 2.35196 2.37113 2.38725 2.39897 2.41259 2.46256 2.47772 2.51639 2.56966 2.57503 2.60624 2.61792 2.67059 2.70010 2.70715 2.72351 2.73072 2.74676 2.74967 2.76724 2.78382 2.80876 2.82210 2.86023 2.89165 2.91165 3.07038 3.08505 3.09080 3.10492 3.10589 3.11651 3.12741 3.13079 3.13511 3.13954 3.15348 3.15982 3.17045 3.17532 3.18005 3.19840 3.22750 3.27929 3.29965 3.30557 3.30886 3.32619 3.32833 3.34201 3.34947 3.37691 3.49098 3.52470 3.65651 3.68029 3.69361 3.71360 3.72739 3.73455 3.74712 3.78708 3.80803 3.81006 3.82459 3.84188 3.85310 3.86264 3.88032 3.88327 3.90702 3.90778 3.92056 3.92393 3.92964 3.93535 3.95419 3.95901 3.96749 3.97765 4.09541 4.21274 4.23200 4.35847 4.65052 4.67208 4.96824 4.98004 4.99285 5.01718 5.02213 5.03405 5.05020 5.14164 5.17564 5.34529 5.37269 5.38444 5.40163 5.40520 5.44826 5.46297 5.46786 5.56995 5.63025 5.65117 5.66107 5.66744 5.67484 5.71314 5.73597 5.74786 5.75816 6.32249 6.35024 6.37902 6.42300 6.44482 6.47616 6.54326 6.64531 6.66948 14.55555 49.86477 49.89119 49.89640 49.91701 49.92321 49.93794 49.94952 49.96151 49.97416 66.84293 66.85151 66.85374 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.985567 -0.482046 -0.421364 -0.477834 0.331863 0.456598 0.415906 0.515863 0.307286 0.333361 0.319362 0.363345 0.384746 0.400129 0.297689 0.380294 0.401073 0.317873 0.486992 0.461926 0.411508 0.316033 -0.785843 -0.768560 -0.644833 -0.778345 -0.762563 -0.673310 -0.684695 -0.673434 -0.734587 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.985567 -0.482046 -0.421364 -0.477834 -0.453979 0.021399 -0.018185 0.000906 0.022312 0.004673 0.034251 0.791348 -0.007047 0.00000 7.05103596e-01 -1.41463165e+00 -7.13836213e-01 1.19537734e+02 1.10207317e+00 1.17272914e+02 -7.26743152e-01 8.80495441e-01 1.12774088e+02 -0.0007 0.0009 0.0011 5.2491 9.5860 11.5071 34.3412 43.9038 48.5929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1999 43.7603 48.5533 52.6152 55.3588 64.3473 65.3724 75.6043 78.0035 93.2083 109.5582 119.9255 143.7369 149.7340 177.5454 181.5414 183.5809 207.8482 224.7872 230.3668 237.8194 262.4197 269.0880 294.8242 299.3930 308.3831 311.3512 342.8249 349.0506 353.0045 357.1327 392.2718 394.2487 444.4786 461.0459 483.5971 490.4597 506.3813 513.0040 514.2773 526.9406 585.9466 606.3752 625.3894 663.4880 699.6872 707.6859 737.4161 743.0299 793.8179 805.3767 858.3842 881.7916 931.4965 941.1515 1006.2031 1039.6596 1043.4567 1140.1511 1393.9332 1603.9690 1612.6789 1621.8704 1632.2911 1656.1578 1659.4283 1676.9868 1725.3926 1758.3338 2376.6357 2566.6470 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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 9-agua-BF3/ CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1085.0868750711 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0335623170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422391 0.000000 1.408698 2.308848 0.000000 1.447957 2.311555 2.299177 0.000000 2.011632 3.171523 2.528910 2.722318 0.000000 4.454440 3.943858 5.271992 5.564468 4.357346 0.000000 4.333615 3.881222 5.312110 3.477332 5.847641 6.816158 0.000000 4.644448 3.982657 5.833445 5.301186 4.851267 2.048884 5.619365 0.000000 3.764992 3.207782 4.203324 3.232404 5.691504 6.905088 2.258470 6.307805 0.000000 5.831833 5.303844 6.762802 6.790148 5.579555 1.560854 7.637167 2.093988 8.054906 0.000000 2.825870 2.818031 3.428865 1.867946 4.533915 6.531498 2.179218 5.956842 1.532193 7.698545 0.000000 5.655918 5.119949 6.758348 4.842275 6.974139 7.413722 1.564604 5.864627 3.685029 7.954566 3.732472 0.000000 3.608517 3.895415 4.955694 3.284104 3.513868 4.721591 4.124749 3.628410 5.356612 5.257945 4.265427 4.539525 0.000000 2.762568 3.180384 4.021624 3.052711 2.272160 3.579999 4.862986 3.145809 5.502558 4.385054 4.445741 5.574708 1.543126 0.000000 3.043966 3.564167 4.174185 1.940475 3.623170 5.993954 2.975765 5.127455 3.977550 6.869767 2.621193 3.863956 2.078120 2.806454 0.000000 4.096398 4.129585 5.334074 3.146657 4.884218 6.264671 2.201619 4.941566 3.995044 6.910696 3.060047 2.544059 2.287455 3.483320 1.530700 0.000000 4.114546 3.209935 5.308307 3.918545 5.475247 5.083410 2.145972 3.703170 3.280758 5.729665 3.342759 2.445351 3.582161 4.043886 3.552576 2.746576 0.000000 3.011896 1.839319 4.111922 3.317958 4.491207 4.002736 3.022101 3.198132 3.149030 4.971613 3.153741 3.844698 3.650079 3.484351 3.669834 3.497686 1.546545 0.000000 4.053559 3.754694 5.406846 4.328616 4.128538 3.169114 4.729067 1.659410 5.772991 3.442041 5.107471 4.973122 2.009759 1.977457 3.718987 3.547870 3.222279 3.058058 0.000000 4.187939 3.353745 5.479837 4.498253 4.941256 3.341386 4.052936 1.655497 4.958825 3.724108 4.726890 4.240365 3.108869 3.145374 4.156172 3.668904 2.070195 1.985965 1.637650 0.000000 2.711748 2.840451 3.301838 3.986596 2.302388 2.247041 6.279202 3.431317 6.025060 3.671428 5.343415 7.254880 4.147432 2.663482 4.874435 5.658770 5.153037 3.864949 3.558719 4.033197 0.000000 3.708646 3.462090 3.925308 5.117959 3.663314 2.246728 7.178765 3.996308 6.602699 3.710560 6.221084 8.169544 5.566519 4.145834 6.219919 6.903325 5.887451 4.445630 4.649960 4.745523 1.547050 0.000000 1.441780 2.324837 2.374860 2.389671 0.965435 3.686332 5.184199 4.050628 5.054998 4.961885 4.032216 6.285429 3.092940 1.793943 3.308039 4.379828 4.608048 3.556030 3.420208 4.049572 1.786152 3.187656 0.000000 5.101601 4.439592 6.039110 6.077602 5.128337 0.990751 6.848329 1.543765 7.151165 0.965857 6.873746 7.247308 4.855768 3.969256 6.276685 6.312630 4.936364 4.076748 3.029366 3.024821 3.158365 3.182028 4.402734 0.000000 3.713527 3.447701 4.271874 2.833745 5.479606 7.114770 1.780470 6.391997 0.965946 8.219656 0.972588 3.291285 4.886705 5.218808 3.282116 3.325024 3.303644 3.400920 5.612909 5.009044 6.125915 6.907068 4.925396 7.364704 0.000000 4.706585 4.210867 5.845540 3.937281 6.018319 6.601214 0.985237 5.165142 3.158441 7.241245 2.993110 0.965064 3.743470 4.673645 3.043357 1.845252 1.779113 3.038443 4.222011 3.565072 6.318599 7.269344 5.322117 6.514984 2.742251 0.000000 3.614036 3.862694 4.933266 3.673059 3.213049 3.915781 4.841014 2.999378 5.860919 4.400223 4.841021 5.282734 0.985440 0.983641 2.894185 3.202455 3.939636 3.728837 1.500002 2.936847 3.484138 4.896033 2.772756 4.080551 5.512860 4.463805 0.000000 3.862426 4.208620 5.078300 2.880634 4.291848 6.190894 3.031104 5.041899 4.514815 6.866741 3.319760 3.515203 1.790351 3.002588 0.970395 0.978500 3.485633 3.934584 3.510793 4.023403 5.364642 6.733340 3.943277 6.338753 3.803621 2.805559 2.758418 0.000000 3.911561 2.805529 5.069019 4.071183 5.241804 4.261787 3.002635 3.031387 3.622007 4.952364 3.746825 3.418928 3.770447 3.879622 4.023358 3.476435 0.983802 0.973210 2.952074 1.538179 4.535669 5.101974 4.309410 4.106068 3.827357 2.751877 3.885344 4.061999 0.000000 4.561371 3.943927 5.871644 4.940924 4.892922 2.978742 4.869919 1.023652 5.864095 3.060694 5.460814 4.979090 2.955509 2.905344 4.460705 4.072044 3.015161 2.892610 1.037502 1.026322 3.913928 4.710032 4.088190 2.566716 5.841193 4.314835 2.535598 4.244051 2.561002 0.000000 3.615561 3.514212 4.093011 4.926740 3.229724 1.716033 6.999543 3.418271 6.716248 3.130634 6.175793 7.898139 4.882762 3.429069 5.779297 6.448692 5.663031 4.346486 3.952149 4.323384 0.982754 0.965326 2.767982 2.705690 6.903741 6.990463 4.125893 6.208854 4.928510 4.120075 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1695,1.8346,.0383;-.0138,1.031,-1.125;-.2079,3.1922,-.336;-1.4586,1.5129,.6138;.9621,2.1809,1.665;3.6108,-.4328,-.602;-3.1601,-1.2066,-.7281;2.3788,-2.036,-.2703;-3.0579,.6217,-2.0501;4.4476,-1.7129,-.2898;-2.7762,.9332,-.5766;-3.4346,-2.7408,-.5901;-.1835,-1.1089,2.1256;.8976,-.0899,1.7083;-1.9082,-.0299,1.7015;-2.2787,-1.4523,1.2743;-1.2037,-1.9492,-1.2038;-.2758,-.7493,-1.5056;1.2258,-1.8697,.9114;.77,-2.1918,-.6282;2.4989,1.3666,.1563;3.3715,1.7534,-1.0612;.9073,1.5354,.9491;3.6851,-1.4019,-.7945;-3.4202,.5003,-1.163;-2.7848,-2.0544,-.3949;.7939,-1.0036,2.0575;-1.9637,-.9363,2.0437;-.3303,-1.7171,-1.5926;1.4899,-2.4141,.0686;3.3837,1.2312,-.2494; 0.5283571 0.3977414 0.3049842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.34D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04293141940 -1013.04293142 1 1.009731854488e+03 -4.570541874411e+03 1.462701601035e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.985566 -0.482047 -0.421364 -0.477834 0.331862 0.456598 0.415907 0.515863 0.307287 0.333361 0.319362 0.363345 0.384746 0.400130 0.297689 0.380293 0.401073 0.317873 0.486992 0.461926 0.411508 0.316033 -0.785840 -0.768560 -0.644834 -0.778346 -0.762564 -0.673309 -0.684695 -0.673433 -0.734588 -0.00000 1.7922 -3.5956 -1.8144 4.4082 -71.1235 -88.5150 -91.1163 10.1655 9.8832 5.3364 12.4615 -4.9301 -7.5314 10.1655 9.8832 5.3364 51.0878 -43.7254 -32.2766 -6.6377 -61.3631 -28.9101 -3.8666 41.2426 8.5819 -21.8105 -2100.6800 -1573.5750 -791.5658 18.3263 57.6649 129.2041 43.4727 75.0991 24.4240 -468.6278 -517.2312 -366.5120 -12.4290 26.4508 22.3624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0429314 RMSD=8.388e-09 Dipole=-0.8014874,1.215105,-0.9428973 Quadrupole=-7.716417,0.3713469,7.3450702,2.4188232,4.3772967,10.5041985 PG=C01 [X(B1F3H18O9)] 0 0.005983358 -1.0831837597 1.5281959317 0 -1.1541542499 -0.7071594002 0.7961552271 0 -0.3772934763 -1.8531491945 2.6438495115 0 0.7977709017 -1.9389186275 0.6694935724 0 1.4104508069 -0.0670050905 2.5487426511 0 -1.233885696 3.1926125224 1.3787663018 0 -0.1920987109 -2.2032870355 -2.6534727648 0 -0.6722070764 2.9982333413 -0.5820140819 0 -1.5404167219 -3.2231212685 -1.1559207732 0 -1.0489800577 4.5950815881 0.7191022996 0 -0.1414908228 -2.9348881918 -0.6013546366 0 0.0144977693 -1.6436321504 -4.099879128 0 2.1106604657 0.6813483531 -0.8123495759 0 1.4994372361 1.0300764886 0.560979344 0 1.9700104636 -1.3917019864 -0.7768299677 0 1.6344087085 -1.0491357103 -2.2304672952 0 -0.9826702393 -0.2280321155 -2.3731847381 0 -1.4567840185 -0.0849746302 -0.9080735458 0 0.6860414443 2.0967122446 -0.8919527054 0 -0.7481548907 1.6562439033 -1.5484331406 0 -0.325204326 1.4429777651 2.4568517557 0 -1.6794888484 1.8214318173 3.1018699384 0 0.724547697 0.1122331951 1.8933989428 0 -1.4210948424 3.718102676 0.5599865134 0 -0.6027115313 -3.346833897 -1.3520235585 0 0.0854375062 -1.4092097467 -3.1664115179 0 1.875329623 1.4515119157 -0.2444062286 0 2.330674014 -0.9338453719 -1.5526878922 0 -1.5181742302 0.3448069848 -1.779082737 0 -0.1808790911 2.4789884503 -1.3147112776 0 -0.8736651645 2.2085679308 2.7376875757 Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.006,-1.0832,1.5282;-1.1542,-.7072,.7962;-.3773,-1.8531,2.6439;.7978,-1.9389,.6695;1.4105,-.067,2.5487;-1.2339,3.1926,1.3788;-.1921,-2.2033,-2.6535;-.6722,2.9982,-.582;-1.5404,-3.2231,-1.1559;-1.049,4.5951,.7191;-.1415,-2.9349,-.6014;.0145,-1.6436,-4.0999;2.1107,.6813,-.8124;1.4994,1.0301,.561;1.97,-1.3917,-.7768;1.6344,-1.0491,-2.2305;-.9827,-.228,-2.3732;-1.4568,-.085,-.9081;.686,2.0967,-.892;-.7482,1.6562,-1.5484;-.3252,1.443,2.4569;-1.6795,1.8214,3.1019;.7245,.1122,1.8934;-1.4211,3.7181,.56;-.6027,-3.3468,-1.352;.0854,-1.4092,-3.1664;1.8753,1.4515,-.2444;2.3307,-.9338,-1.5527;-1.5182,.3448,-1.7791;-.1809,2.479,-1.3147;-.8737,2.2086,2.7377; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #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 9-agua-BF3/ CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1085.0868750711 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0335623170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422391 0.000000 1.408698 2.308848 0.000000 1.447957 2.311555 2.299177 0.000000 2.011632 3.171523 2.528910 2.722318 0.000000 4.454440 3.943858 5.271992 5.564468 4.357346 0.000000 4.333615 3.881222 5.312110 3.477332 5.847641 6.816158 0.000000 4.644448 3.982657 5.833445 5.301186 4.851267 2.048884 5.619365 0.000000 3.764992 3.207782 4.203324 3.232404 5.691504 6.905088 2.258470 6.307805 0.000000 5.831833 5.303844 6.762802 6.790148 5.579555 1.560854 7.637167 2.093988 8.054906 0.000000 2.825870 2.818031 3.428865 1.867946 4.533915 6.531498 2.179218 5.956842 1.532193 7.698545 0.000000 5.655918 5.119949 6.758348 4.842275 6.974139 7.413722 1.564604 5.864627 3.685029 7.954566 3.732472 0.000000 3.608517 3.895415 4.955694 3.284104 3.513868 4.721591 4.124749 3.628410 5.356612 5.257945 4.265427 4.539525 0.000000 2.762568 3.180384 4.021624 3.052711 2.272160 3.579999 4.862986 3.145809 5.502558 4.385054 4.445741 5.574708 1.543126 0.000000 3.043966 3.564167 4.174185 1.940475 3.623170 5.993954 2.975765 5.127455 3.977550 6.869767 2.621193 3.863956 2.078120 2.806454 0.000000 4.096398 4.129585 5.334074 3.146657 4.884218 6.264671 2.201619 4.941566 3.995044 6.910696 3.060047 2.544059 2.287455 3.483320 1.530700 0.000000 4.114546 3.209935 5.308307 3.918545 5.475247 5.083410 2.145972 3.703170 3.280758 5.729665 3.342759 2.445351 3.582161 4.043886 3.552576 2.746576 0.000000 3.011896 1.839319 4.111922 3.317958 4.491207 4.002736 3.022101 3.198132 3.149030 4.971613 3.153741 3.844698 3.650079 3.484351 3.669834 3.497686 1.546545 0.000000 4.053559 3.754694 5.406846 4.328616 4.128538 3.169114 4.729067 1.659410 5.772991 3.442041 5.107471 4.973122 2.009759 1.977457 3.718987 3.547870 3.222279 3.058058 0.000000 4.187939 3.353745 5.479837 4.498253 4.941256 3.341386 4.052936 1.655497 4.958825 3.724108 4.726890 4.240365 3.108869 3.145374 4.156172 3.668904 2.070195 1.985965 1.637650 0.000000 2.711748 2.840451 3.301838 3.986596 2.302388 2.247041 6.279202 3.431317 6.025060 3.671428 5.343415 7.254880 4.147432 2.663482 4.874435 5.658770 5.153037 3.864949 3.558719 4.033197 0.000000 3.708646 3.462090 3.925308 5.117959 3.663314 2.246728 7.178765 3.996308 6.602699 3.710560 6.221084 8.169544 5.566519 4.145834 6.219919 6.903325 5.887451 4.445630 4.649960 4.745523 1.547050 0.000000 1.441780 2.324837 2.374860 2.389671 0.965435 3.686332 5.184199 4.050628 5.054998 4.961885 4.032216 6.285429 3.092940 1.793943 3.308039 4.379828 4.608048 3.556030 3.420208 4.049572 1.786152 3.187656 0.000000 5.101601 4.439592 6.039110 6.077602 5.128337 0.990751 6.848329 1.543765 7.151165 0.965857 6.873746 7.247308 4.855768 3.969256 6.276685 6.312630 4.936364 4.076748 3.029366 3.024821 3.158365 3.182028 4.402734 0.000000 3.713527 3.447701 4.271874 2.833745 5.479606 7.114770 1.780470 6.391997 0.965946 8.219656 0.972588 3.291285 4.886705 5.218808 3.282116 3.325024 3.303644 3.400920 5.612909 5.009044 6.125915 6.907068 4.925396 7.364704 0.000000 4.706585 4.210867 5.845540 3.937281 6.018319 6.601214 0.985237 5.165142 3.158441 7.241245 2.993110 0.965064 3.743470 4.673645 3.043357 1.845252 1.779113 3.038443 4.222011 3.565072 6.318599 7.269344 5.322117 6.514984 2.742251 0.000000 3.614036 3.862694 4.933266 3.673059 3.213049 3.915781 4.841014 2.999378 5.860919 4.400223 4.841021 5.282734 0.985440 0.983641 2.894185 3.202455 3.939636 3.728837 1.500002 2.936847 3.484138 4.896033 2.772756 4.080551 5.512860 4.463805 0.000000 3.862426 4.208620 5.078300 2.880634 4.291848 6.190894 3.031104 5.041899 4.514815 6.866741 3.319760 3.515203 1.790351 3.002588 0.970395 0.978500 3.485633 3.934584 3.510793 4.023403 5.364642 6.733340 3.943277 6.338753 3.803621 2.805559 2.758418 0.000000 3.911561 2.805529 5.069019 4.071183 5.241804 4.261787 3.002635 3.031387 3.622007 4.952364 3.746825 3.418928 3.770447 3.879622 4.023358 3.476435 0.983802 0.973210 2.952074 1.538179 4.535669 5.101974 4.309410 4.106068 3.827357 2.751877 3.885344 4.061999 0.000000 4.561371 3.943927 5.871644 4.940924 4.892922 2.978742 4.869919 1.023652 5.864095 3.060694 5.460814 4.979090 2.955509 2.905344 4.460705 4.072044 3.015161 2.892610 1.037502 1.026322 3.913928 4.710032 4.088190 2.566716 5.841193 4.314835 2.535598 4.244051 2.561002 0.000000 3.615561 3.514212 4.093011 4.926740 3.229724 1.716033 6.999543 3.418271 6.716248 3.130634 6.175793 7.898139 4.882762 3.429069 5.779297 6.448692 5.663031 4.346486 3.952149 4.323384 0.982754 0.965326 2.767982 2.705690 6.903741 6.990463 4.125893 6.208854 4.928510 4.120075 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1695,1.8346,.0383;-.0138,1.031,-1.125;-.2079,3.1922,-.336;-1.4586,1.5129,.6138;.9621,2.1809,1.665;3.6108,-.4328,-.602;-3.1601,-1.2066,-.7281;2.3788,-2.036,-.2703;-3.0579,.6217,-2.0501;4.4476,-1.7129,-.2898;-2.7762,.9332,-.5766;-3.4346,-2.7408,-.5901;-.1835,-1.1089,2.1256;.8976,-.0899,1.7083;-1.9082,-.0299,1.7015;-2.2787,-1.4523,1.2743;-1.2037,-1.9492,-1.2038;-.2758,-.7493,-1.5056;1.2258,-1.8697,.9114;.77,-2.1918,-.6282;2.4989,1.3666,.1563;3.3715,1.7534,-1.0612;.9073,1.5354,.9491;3.6851,-1.4019,-.7945;-3.4202,.5003,-1.163;-2.7848,-2.0544,-.3949;.7939,-1.0036,2.0575;-1.9637,-.9363,2.0437;-.3303,-1.7171,-1.5926;1.4899,-2.4141,.0686;3.3837,1.2312,-.2494; 0.5283571 0.3977414 0.3049842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.34D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04293141940 -1013.04293142 1 1.009731854488e+03 -4.570541874411e+03 1.462701601035e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT4419.900S Thu Mar 14 12:46:26 2024 -24.65009 -24.64873 -24.63997 -19.16832 -19.13375 -19.13300 -19.13296 -19.13073 -19.12703 -19.12551 -19.12528 -19.12168 -6.85798 -1.20048 -1.15905 -1.15387 -1.07408 -1.03035 -1.02568 -1.02290 -1.01910 -1.01470 -1.00828 -1.00554 -1.00081 -0.58165 -0.56919 -0.56299 -0.54840 -0.54412 -0.54143 -0.53836 -0.53622 -0.53368 -0.53020 -0.51915 -0.50195 -0.49549 -0.44401 -0.44036 -0.43723 -0.42216 -0.41759 -0.41586 -0.40966 -0.40530 -0.40337 -0.39558 -0.38852 -0.38603 -0.38102 -0.37175 -0.35981 -0.33844 -0.33451 -0.33119 -0.33035 -0.32837 -0.32766 -0.32298 -0.31943 -0.00680 0.01525 0.02569 0.02863 0.05619 0.06610 0.07190 0.07703 0.08960 0.10784 0.11131 0.12003 0.12263 0.12664 0.13100 0.13746 0.14098 0.15287 0.15648 0.15994 0.16590 0.17079 0.17270 0.18035 0.18500 0.18781 0.19242 0.19754 0.20587 0.21156 0.22033 0.22411 0.22795 0.23022 0.24134 0.24277 0.24670 0.25095 0.25330 0.25646 0.25916 0.26141 0.27086 0.27309 0.27836 0.28059 0.28806 0.29069 0.29824 0.30283 0.30719 0.30770 0.30983 0.31951 0.32136 0.33623 0.33926 0.34959 0.35782 0.36465 0.38258 0.38579 0.40302 0.41182 0.42871 0.44901 0.45153 0.46742 0.47589 0.48925 0.49892 0.50133 0.51630 0.52013 0.53164 0.53788 0.54306 0.55357 0.55968 0.57033 0.57183 0.57990 0.58994 0.59750 0.60527 0.62378 0.62867 0.63836 0.64698 0.66460 0.66584 0.68507 0.69137 0.70250 0.71561 0.79171 0.94591 0.94934 0.95854 0.96208 0.96550 0.97911 0.98228 0.99474 1.00208 1.00626 1.01861 1.03223 1.03867 1.05115 1.05433 1.06128 1.06664 1.07297 1.08215 1.08631 1.09506 1.09793 1.10981 1.12476 1.13244 1.14236 1.15050 1.17521 1.19356 1.21361 1.22225 1.24205 1.25319 1.26840 1.27682 1.29708 1.30603 1.30611 1.32194 1.32434 1.33884 1.34198 1.35255 1.36456 1.38210 1.38340 1.38555 1.39916 1.40457 1.41001 1.41977 1.43430 1.44044 1.44307 1.45484 1.45640 1.48775 1.49015 1.50720 1.51109 1.51922 1.53826 1.55254 1.57136 1.57579 1.58456 1.59512 1.60948 1.63141 1.64884 1.65601 1.66291 1.67260 1.69999 1.70658 1.71394 1.73665 1.74696 1.75759 1.77823 1.78629 1.82814 1.84450 1.85872 1.89579 1.99933 2.01162 2.02158 2.04252 2.05721 2.05963 2.07871 2.12355 2.15446 2.17624 2.21041 2.22123 2.25216 2.25789 2.28195 2.29472 2.33804 2.35196 2.37113 2.38725 2.39897 2.41259 2.46256 2.47772 2.51639 2.56966 2.57503 2.60624 2.61792 2.67059 2.70010 2.70715 2.72351 2.73072 2.74676 2.74967 2.76724 2.78382 2.80876 2.82210 2.86023 2.89165 2.91165 3.07038 3.08506 3.09080 3.10492 3.10589 3.11651 3.12741 3.13079 3.13511 3.13954 3.15348 3.15982 3.17045 3.17532 3.18005 3.19840 3.22750 3.27930 3.29965 3.30557 3.30886 3.32619 3.32833 3.34201 3.34947 3.37691 3.49098 3.52470 3.65651 3.68029 3.69361 3.71360 3.72739 3.73455 3.74712 3.78708 3.80803 3.81006 3.82459 3.84188 3.85310 3.86264 3.88032 3.88327 3.90702 3.90778 3.92056 3.92393 3.92964 3.93536 3.95419 3.95901 3.96749 3.97765 4.09541 4.21274 4.23200 4.35847 4.65052 4.67208 4.96824 4.98004 4.99285 5.01718 5.02213 5.03405 5.05020 5.14164 5.17564 5.34529 5.37269 5.38444 5.40163 5.40520 5.44826 5.46297 5.46786 5.56995 5.63025 5.65117 5.66107 5.66744 5.67484 5.71314 5.73597 5.74786 5.75816 6.32249 6.35024 6.37902 6.42300 6.44481 6.47616 6.54326 6.64531 6.66948 14.55555 49.86477 49.89119 49.89640 49.91701 49.92321 49.93794 49.94952 49.96151 49.97416 66.84293 66.85151 66.85374 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.985566 -0.482047 -0.421364 -0.477834 0.331862 0.456598 0.415907 0.515863 0.307287 0.333361 0.319362 0.363345 0.384746 0.400130 0.297689 0.380293 0.401073 0.317873 0.486992 0.461926 0.411508 0.316033 -0.785840 -0.768560 -0.644834 -0.778346 -0.762564 -0.673309 -0.684695 -0.673433 -0.734588 -0.00000 1.7922 -3.5956 -1.8144 4.4082 -71.1235 -88.5150 -91.1163 10.1655 9.8832 5.3364 12.4615 -4.9301 -7.5314 10.1655 9.8832 5.3364 51.0878 -43.7254 -32.2766 -6.6377 -61.3631 -28.9101 -3.8666 41.2426 8.5819 -21.8105 -2100.6800 -1573.5750 -791.5658 18.3263 57.6649 129.2041 43.4727 75.0991 24.4240 -468.6278 -517.2312 -366.5120 -12.4290 26.4508 22.3624 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0429314 RMSD=8.389e-09 Dipole=-0.8014874,1.215105,-0.9428973 Quadrupole=-7.716417,0.3713469,7.3450702,2.4188232,4.3772967,10.5041985 PG=C01 [X(B1F3H18O9)] 0 0.005983358 -1.0831837597 1.5281959317 0 -1.1541542499 -0.7071594002 0.7961552271 0 -0.3772934763 -1.8531491945 2.6438495115 0 0.7977709017 -1.9389186275 0.6694935724 0 1.4104508069 -0.0670050905 2.5487426511 0 -1.233885696 3.1926125224 1.3787663018 0 -0.1920987109 -2.2032870355 -2.6534727648 0 -0.6722070764 2.9982333413 -0.5820140819 0 -1.5404167219 -3.2231212685 -1.1559207732 0 -1.0489800577 4.5950815881 0.7191022996 0 -0.1414908228 -2.9348881918 -0.6013546366 0 0.0144977693 -1.6436321504 -4.099879128 0 2.1106604657 0.6813483531 -0.8123495759 0 1.4994372361 1.0300764886 0.560979344 0 1.9700104636 -1.3917019864 -0.7768299677 0 1.6344087085 -1.0491357103 -2.2304672952 0 -0.9826702393 -0.2280321155 -2.3731847381 0 -1.4567840185 -0.0849746302 -0.9080735458 0 0.6860414443 2.0967122446 -0.8919527054 0 -0.7481548907 1.6562439033 -1.5484331406 0 -0.325204326 1.4429777651 2.4568517557 0 -1.6794888484 1.8214318173 3.1018699384 0 0.724547697 0.1122331951 1.8933989428 0 -1.4210948424 3.718102676 0.5599865134 0 -0.6027115313 -3.346833897 -1.3520235585 0 0.0854375062 -1.4092097467 -3.1664115179 0 1.875329623 1.4515119157 -0.2444062286 0 2.330674014 -0.9338453719 -1.5526878922 0 -1.5181742302 0.3448069848 -1.779082737 0 -0.1808790911 2.4789884503 -1.3147112776 0 -0.8736651645 2.2085679308 2.7376875757 Gaussian 16 14-Mar-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.006,-1.0832,1.5282;-1.1542,-.7072,.7962;-.3773,-1.8531,2.6439;.7978,-1.9389,.6695;1.4105,-.067,2.5487;-1.2339,3.1926,1.3788;-.1921,-2.2033,-2.6535;-.6722,2.9982,-.582;-1.5404,-3.2231,-1.1559;-1.049,4.5951,.7191;-.1415,-2.9349,-.6014;.0145,-1.6436,-4.0999;2.1107,.6813,-.8124;1.4994,1.0301,.561;1.97,-1.3917,-.7768;1.6344,-1.0491,-2.2305;-.9827,-.228,-2.3732;-1.4568,-.085,-.9081;.686,2.0967,-.892;-.7482,1.6562,-1.5484;-.3252,1.443,2.4569;-1.6795,1.8214,3.1019;.7245,.1122,1.8934;-1.4211,3.7181,.56;-.6027,-3.3468,-1.352;.0854,-1.4092,-3.1664;1.8753,1.4515,-.2444;2.3307,-.9338,-1.5527;-1.5182,.3448,-1.7791;-.1809,2.479,-1.3147;-.8737,2.2086,2.7377; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/C #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 9-agua-BF3/ CONF220 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1085.0868750711 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0335623170 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.422391 0.000000 1.408698 2.308848 0.000000 1.447957 2.311555 2.299177 0.000000 2.011632 3.171523 2.528910 2.722318 0.000000 4.454440 3.943858 5.271992 5.564468 4.357346 0.000000 4.333615 3.881222 5.312110 3.477332 5.847641 6.816158 0.000000 4.644448 3.982657 5.833445 5.301186 4.851267 2.048884 5.619365 0.000000 3.764992 3.207782 4.203324 3.232404 5.691504 6.905088 2.258470 6.307805 0.000000 5.831833 5.303844 6.762802 6.790148 5.579555 1.560854 7.637167 2.093988 8.054906 0.000000 2.825870 2.818031 3.428865 1.867946 4.533915 6.531498 2.179218 5.956842 1.532193 7.698545 0.000000 5.655918 5.119949 6.758348 4.842275 6.974139 7.413722 1.564604 5.864627 3.685029 7.954566 3.732472 0.000000 3.608517 3.895415 4.955694 3.284104 3.513868 4.721591 4.124749 3.628410 5.356612 5.257945 4.265427 4.539525 0.000000 2.762568 3.180384 4.021624 3.052711 2.272160 3.579999 4.862986 3.145809 5.502558 4.385054 4.445741 5.574708 1.543126 0.000000 3.043966 3.564167 4.174185 1.940475 3.623170 5.993954 2.975765 5.127455 3.977550 6.869767 2.621193 3.863956 2.078120 2.806454 0.000000 4.096398 4.129585 5.334074 3.146657 4.884218 6.264671 2.201619 4.941566 3.995044 6.910696 3.060047 2.544059 2.287455 3.483320 1.530700 0.000000 4.114546 3.209935 5.308307 3.918545 5.475247 5.083410 2.145972 3.703170 3.280758 5.729665 3.342759 2.445351 3.582161 4.043886 3.552576 2.746576 0.000000 3.011896 1.839319 4.111922 3.317958 4.491207 4.002736 3.022101 3.198132 3.149030 4.971613 3.153741 3.844698 3.650079 3.484351 3.669834 3.497686 1.546545 0.000000 4.053559 3.754694 5.406846 4.328616 4.128538 3.169114 4.729067 1.659410 5.772991 3.442041 5.107471 4.973122 2.009759 1.977457 3.718987 3.547870 3.222279 3.058058 0.000000 4.187939 3.353745 5.479837 4.498253 4.941256 3.341386 4.052936 1.655497 4.958825 3.724108 4.726890 4.240365 3.108869 3.145374 4.156172 3.668904 2.070195 1.985965 1.637650 0.000000 2.711748 2.840451 3.301838 3.986596 2.302388 2.247041 6.279202 3.431317 6.025060 3.671428 5.343415 7.254880 4.147432 2.663482 4.874435 5.658770 5.153037 3.864949 3.558719 4.033197 0.000000 3.708646 3.462090 3.925308 5.117959 3.663314 2.246728 7.178765 3.996308 6.602699 3.710560 6.221084 8.169544 5.566519 4.145834 6.219919 6.903325 5.887451 4.445630 4.649960 4.745523 1.547050 0.000000 1.441780 2.324837 2.374860 2.389671 0.965435 3.686332 5.184199 4.050628 5.054998 4.961885 4.032216 6.285429 3.092940 1.793943 3.308039 4.379828 4.608048 3.556030 3.420208 4.049572 1.786152 3.187656 0.000000 5.101601 4.439592 6.039110 6.077602 5.128337 0.990751 6.848329 1.543765 7.151165 0.965857 6.873746 7.247308 4.855768 3.969256 6.276685 6.312630 4.936364 4.076748 3.029366 3.024821 3.158365 3.182028 4.402734 0.000000 3.713527 3.447701 4.271874 2.833745 5.479606 7.114770 1.780470 6.391997 0.965946 8.219656 0.972588 3.291285 4.886705 5.218808 3.282116 3.325024 3.303644 3.400920 5.612909 5.009044 6.125915 6.907068 4.925396 7.364704 0.000000 4.706585 4.210867 5.845540 3.937281 6.018319 6.601214 0.985237 5.165142 3.158441 7.241245 2.993110 0.965064 3.743470 4.673645 3.043357 1.845252 1.779113 3.038443 4.222011 3.565072 6.318599 7.269344 5.322117 6.514984 2.742251 0.000000 3.614036 3.862694 4.933266 3.673059 3.213049 3.915781 4.841014 2.999378 5.860919 4.400223 4.841021 5.282734 0.985440 0.983641 2.894185 3.202455 3.939636 3.728837 1.500002 2.936847 3.484138 4.896033 2.772756 4.080551 5.512860 4.463805 0.000000 3.862426 4.208620 5.078300 2.880634 4.291848 6.190894 3.031104 5.041899 4.514815 6.866741 3.319760 3.515203 1.790351 3.002588 0.970395 0.978500 3.485633 3.934584 3.510793 4.023403 5.364642 6.733340 3.943277 6.338753 3.803621 2.805559 2.758418 0.000000 3.911561 2.805529 5.069019 4.071183 5.241804 4.261787 3.002635 3.031387 3.622007 4.952364 3.746825 3.418928 3.770447 3.879622 4.023358 3.476435 0.983802 0.973210 2.952074 1.538179 4.535669 5.101974 4.309410 4.106068 3.827357 2.751877 3.885344 4.061999 0.000000 4.561371 3.943927 5.871644 4.940924 4.892922 2.978742 4.869919 1.023652 5.864095 3.060694 5.460814 4.979090 2.955509 2.905344 4.460705 4.072044 3.015161 2.892610 1.037502 1.026322 3.913928 4.710032 4.088190 2.566716 5.841193 4.314835 2.535598 4.244051 2.561002 0.000000 3.615561 3.514212 4.093011 4.926740 3.229724 1.716033 6.999543 3.418271 6.716248 3.130634 6.175793 7.898139 4.882762 3.429069 5.779297 6.448692 5.663031 4.346486 3.952149 4.323384 0.982754 0.965326 2.767982 2.705690 6.903741 6.990463 4.125893 6.208854 4.928510 4.120075 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.1695,1.8346,.0383;-.0138,1.031,-1.125;-.2079,3.1922,-.336;-1.4586,1.5129,.6138;.9621,2.1809,1.665;3.6108,-.4328,-.602;-3.1601,-1.2066,-.7281;2.3788,-2.036,-.2703;-3.0579,.6217,-2.0501;4.4476,-1.7129,-.2898;-2.7762,.9332,-.5766;-3.4346,-2.7408,-.5901;-.1835,-1.1089,2.1256;.8976,-.0899,1.7083;-1.9082,-.0299,1.7015;-2.2787,-1.4523,1.2743;-1.2037,-1.9492,-1.2038;-.2758,-.7493,-1.5056;1.2258,-1.8697,.9114;.77,-2.1918,-.6282;2.4989,1.3666,.1563;3.3715,1.7534,-1.0612;.9073,1.5354,.9491;3.6851,-1.4019,-.7945;-3.4202,.5003,-1.163;-2.7848,-2.0544,-.3949;.7939,-1.0036,2.0575;-1.9637,-.9363,2.0437;-.3303,-1.7171,-1.5926;1.4899,-2.4141,.0686;3.3837,1.2312,-.2494; 0.5283571 0.3977414 0.3049842 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.02D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04981083687 -1013.08829843705 -0.038487600179 -1013.08846765887 -0.000169221817 -1013.08861763363 -0.000149974764 -1013.08862650835 -0.000008874719 -1013.08862746066 -0.000000952302 -1013.08862748676 -0.000000026103 -1013.08862749841 -0.000000011656 -1013.08862749846 -0.000000000044 -1013.08862750 9 1.009602685316e+03 -4.570916780230e+03 1.463159979947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT5171.600S Thu Mar 14 12:57:16 2024 -24.64818 -24.64683 -24.63811 -19.16782 -19.13352 -19.13266 -19.13257 -19.13047 -19.12680 -19.12521 -19.12331 -19.12152 -6.84790 -1.19683 -1.15622 -1.15084 -1.07305 -1.02926 -1.02454 -1.02154 -1.01784 -1.01326 -1.00710 -1.00410 -0.99929 -0.57841 -0.56805 -0.56198 -0.54702 -0.54224 -0.54028 -0.53691 -0.53486 -0.53206 -0.52895 -0.51712 -0.49920 -0.49269 -0.44359 -0.43931 -0.43690 -0.42140 -0.41705 -0.41494 -0.40964 -0.40488 -0.40333 -0.39518 -0.38782 -0.38578 -0.38084 -0.37098 -0.35878 -0.33866 -0.33470 -0.33129 -0.33044 -0.32850 -0.32771 -0.32248 -0.31957 -0.00734 0.01455 0.02510 0.02802 0.05463 0.06412 0.07003 0.07505 0.08788 0.10445 0.10976 0.11887 0.12081 0.12395 0.12906 0.13474 0.13847 0.15041 0.15432 0.15678 0.16320 0.16816 0.17082 0.17765 0.18143 0.18465 0.18921 0.19446 0.20080 0.20517 0.21525 0.21947 0.22334 0.22559 0.23231 0.23894 0.24177 0.24646 0.24928 0.25033 0.25189 0.25610 0.25851 0.26521 0.26677 0.27441 0.28277 0.28325 0.28932 0.29485 0.29767 0.30284 0.30594 0.31147 0.31391 0.32601 0.33074 0.33880 0.34615 0.35551 0.36643 0.37208 0.38791 0.40005 0.40255 0.42128 0.43504 0.43989 0.44116 0.45329 0.45669 0.46904 0.48340 0.49512 0.49600 0.49933 0.50830 0.51781 0.52185 0.52583 0.52899 0.53786 0.54328 0.54802 0.55509 0.56098 0.57164 0.57622 0.58573 0.59200 0.60210 0.60397 0.62008 0.62207 0.62892 0.63404 0.63696 0.65792 0.66439 0.66571 0.67685 0.68480 0.69549 0.70084 0.71595 0.71932 0.72619 0.72888 0.73670 0.74683 0.76163 0.78012 0.78759 0.79339 0.81237 0.81834 0.82159 0.82811 0.83738 0.84148 0.85993 0.86659 0.86991 0.87680 0.88249 0.89238 0.90888 0.91747 0.92786 0.93416 0.94268 0.94382 0.94756 0.94880 0.96758 0.97330 0.97672 0.98301 0.98941 0.99393 1.00075 1.00638 1.01530 1.02063 1.02478 1.03844 1.03984 1.04824 1.05407 1.06023 1.07555 1.07706 1.08208 1.08301 1.08981 1.10273 1.10563 1.11616 1.12120 1.12653 1.13257 1.13490 1.14468 1.15106 1.15307 1.16138 1.16800 1.18638 1.19102 1.19851 1.19994 1.20930 1.21583 1.21915 1.23011 1.24040 1.24498 1.26162 1.27500 1.28184 1.28794 1.30213 1.30817 1.31480 1.32429 1.33021 1.33691 1.34021 1.35204 1.35652 1.36589 1.36684 1.37516 1.39007 1.40111 1.40483 1.41535 1.41966 1.43757 1.44431 1.45130 1.46126 1.46612 1.47004 1.49043 1.49261 1.49844 1.50695 1.52888 1.53481 1.54322 1.54522 1.55470 1.56182 1.56762 1.59397 1.60021 1.60992 1.61820 1.62650 1.64510 1.65117 1.65931 1.66651 1.67790 1.68433 1.68820 1.70624 1.73367 1.74949 1.77117 1.77613 1.78255 1.79194 1.79636 1.80694 1.83225 1.83915 1.86694 1.88239 1.89871 1.91175 1.92605 1.93210 1.96625 1.97899 2.01845 2.03168 2.05252 2.06526 2.07160 2.12223 2.15644 2.19329 2.21895 2.21965 2.22473 2.24488 2.26317 2.27382 2.29775 2.31001 2.32149 2.33555 2.34619 2.39141 2.40089 2.42324 2.54170 2.58449 2.60633 2.68033 2.69690 2.72206 2.73314 2.74273 2.75865 2.77200 2.78403 2.79117 2.80384 2.81213 2.83201 2.83932 2.84980 2.86383 2.88388 2.90212 2.91765 2.95531 2.98949 3.03168 3.06382 3.11115 3.11372 3.15488 3.16978 3.17668 3.18340 3.19915 3.20732 3.21124 3.22773 3.24211 3.27243 3.29192 3.30125 3.30831 3.32305 3.32912 3.34234 3.34690 3.36415 3.37431 3.38959 3.39322 3.41407 3.42371 3.43748 3.44637 3.45392 3.46235 3.47504 3.47828 3.48381 3.49322 3.50955 3.51208 3.53260 3.54088 3.54669 3.58079 3.58189 3.58849 3.61013 3.62466 3.63781 3.64809 3.66711 3.78415 3.78587 3.82735 3.83978 3.85623 3.91897 3.92518 3.95784 3.98701 4.01723 4.02629 4.02988 4.03545 4.05684 4.06760 4.09272 4.11190 4.11940 4.14230 4.15685 4.16637 4.18053 4.18346 4.19014 4.22080 4.23059 4.24478 4.25923 4.29796 4.30693 4.32086 4.32669 4.33663 4.35055 4.39003 4.39582 4.40578 4.40961 4.61788 4.63537 4.64215 4.65590 4.66099 4.66638 4.67618 4.69126 4.70314 4.70944 4.72703 4.73809 4.74073 4.76568 4.77373 4.79131 4.81101 4.82354 4.83936 4.85253 4.86840 4.87594 4.89268 4.90751 4.91150 4.91730 4.93201 4.94421 4.97156 4.98225 5.00872 5.02027 5.03134 5.04217 5.05601 5.05902 5.07403 5.09035 5.09736 5.10919 5.12016 5.13682 5.15321 5.16143 5.16872 5.18820 5.19607 5.20864 5.22458 5.23430 5.25533 5.26364 5.27763 5.28149 5.28549 5.29511 5.30450 5.31406 5.33019 5.33590 5.34209 5.36264 5.38063 5.38760 5.38891 5.40477 5.42368 5.43093 5.43846 5.44816 5.44943 5.45918 5.46718 5.47309 5.48290 5.49431 5.51334 5.52394 5.54941 5.55255 5.56497 5.56961 5.58049 5.58453 5.59425 5.59718 5.60255 5.61631 5.63029 5.64130 5.65174 5.66098 5.68207 5.69583 5.71943 5.73587 5.74680 5.75147 5.78273 5.81183 5.82839 5.83445 5.84510 5.87207 5.91593 5.92548 5.95951 5.98406 6.00073 6.13767 6.44204 6.49983 6.50781 6.52623 6.56046 6.63070 6.64717 6.65440 6.65735 6.66940 6.69188 6.72131 6.73901 6.74788 6.74801 6.76930 6.80482 6.87070 6.87943 6.93226 6.93614 6.94862 6.95391 6.97987 6.98590 7.00240 7.00526 7.00978 7.01458 7.02705 7.06207 7.06584 7.07461 7.08860 7.10237 7.11645 7.13353 7.15195 7.16979 7.23888 7.33115 7.36905 7.39738 7.44564 7.46287 7.65575 8.05056 8.07797 14.36452 14.36851 14.37618 14.38859 14.39013 14.39519 14.39789 14.40006 14.40900 14.41547 14.42107 14.42902 14.43223 14.43463 14.43709 14.43889 14.44585 14.45449 14.46030 14.46647 14.47575 14.48182 14.48896 14.50538 14.52200 14.54103 14.60213 14.65979 14.66369 14.66801 14.67465 14.67993 14.68313 14.69227 14.70815 14.86178 14.87484 14.99095 15.04176 15.05803 15.06558 15.07006 15.07177 15.08283 15.09612 16.01506 19.34709 19.35716 19.36736 19.37945 19.38754 19.39525 19.41376 19.43699 19.45741 19.49345 19.54067 19.56388 19.57754 19.65590 19.68691 50.00230 50.02955 50.03715 50.04065 50.04203 50.05679 50.08006 50.08588 50.19235 66.99185 67.06902 67.08325 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.340281 -0.556874 -0.563152 -0.456092 0.306486 0.541299 0.453766 0.627285 0.288627 0.309771 0.356690 0.318916 0.416603 0.500730 0.337101 0.391957 0.453085 0.414925 0.623257 0.602474 0.526104 0.297741 -0.988619 -0.858473 -0.677863 -0.756858 -0.908771 -0.745925 -0.882847 -0.887505 -0.824117 -0.00000 1.8673 -3.8743 -1.7080 4.6275 -70.0843 -87.4363 -89.8910 9.7923 9.4951 5.2724 12.3863 -4.9657 -7.4205 9.7923 9.4951 5.2724 50.2845 -46.3772 -30.6842 -6.0397 -61.0204 -28.5288 -3.5439 39.1917 8.5667 -20.8934 -2075.5800 -1561.4548 -780.5577 15.7700 57.7245 125.7188 43.8014 71.4951 22.4630 -465.1997 -511.8351 -362.3645 -11.6373 24.7317 21.6177 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 LAMSABHI 14-Mar-2024 0 Single Point 9-agua-BF3/ CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0886275 RMSD=7.115e-09 Dipole=-0.7635705,1.3014494,-1.0187294 Quadrupole=-7.5411294,0.5023242,7.0388052,2.2062465,4.257134,10.3109101 PG=C01 [X(B1F3H18O9)] 0 0.005983358 -1.0831837597 1.5281959317 0 -1.1541542499 -0.7071594002 0.7961552271 0 -0.3772934763 -1.8531491945 2.6438495115 0 0.7977709017 -1.9389186275 0.6694935724 0 1.4104508069 -0.0670050905 2.5487426511 0 -1.233885696 3.1926125224 1.3787663018 0 -0.1920987109 -2.2032870355 -2.6534727648 0 -0.6722070764 2.9982333413 -0.5820140819 0 -1.5404167219 -3.2231212685 -1.1559207732 0 -1.0489800577 4.5950815881 0.7191022996 0 -0.1414908228 -2.9348881918 -0.6013546366 0 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