Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 9Agua-BF3 CONF59 water EM64L-G16RevC.01 29-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8629,-1.7916,-.1075;2.1394,-2.3035,-.2887;-.1017,-2.7726,-.3202;.7291,-1.2837,1.1876;.6568,-.7093,-1.1263;-.1933,-.1017,-1.0235;1.4683,-.0897,-1.2873;-2.4557,1.7102,1.9311;2.22,3.6406,.1393;-2.3757,-2.2163,-1.0541;2.5796,.8719,-1.5218;2.317,1.6679,-.9961;-1.3459,.7668,-.9326;-1.1065,1.6505,-1.3165;3.3614,.5199,-1.0818;-1.505,.9375,.027;1.6254,2.9177,-.0862;1.3615,2.4961,.7725;-1.7502,1.0902,1.72;-2.1182,.1847,1.8833;-3.0611,-1.5676,-.8626;-2.6344,-.7203,-1.0654;-.5319,3.1774,-1.7668;.2409,3.2036,-1.1654;-.1496,3.0686,-2.6436;-2.7124,-1.3993,1.8821;-2.8886,-1.5077,.9226;-1.9282,-1.9344,2.0412;.9044,1.6821,2.1649;-.0534,1.5031,2.0741;1.3099,.8153,2.0571; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212110/Gau-10788.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212110/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF5 #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 9Agua-BF3 CONF59 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.3871 1.3922 1.3975 1.5006 1.0499 1.0337 1.446 1.4881 0.9627 0.9628 0.963 0.9894 0.9637 1.6937 0.9928 0.9875 1.6924 1.7175 0.9924 1.7786 1.6763 0.9911 1.7818 1.6917 0.9701 1.7945 0.9796 0.9626 0.9816 0.9627 0.9787 0.963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 110.9545 110.0757 107.6919 109.351 108.0156 110.724 117.5269 115.4835 107.6943 103.7619 107.3335 105.4593 108.5486 107.0586 105.1126 115.3236 106.2944 120.1456 105.0653 96.344 112.7269 112.2088 106.2704 120.339 97.7129 94.6233 122.1829 103.5164 98.7316 97.8442 97.3871 105.9712 104.4137 99.6216 103.5466 104.2594 106.1755 103.2566 103.7135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 13 17 19 17 21 19 5 5 11 13 13 17 19 17 21 19 6 7 12 14 16 18 20 24 27 30 6 7 12 14 16 18 20 24 27 30 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 29 9 14 4 7 1 1 1 1 1 1 9 14 4 7 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.1077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.5402 173.6837 175.4913 175.5823 175.9834 173.8594 169.2607 175.4303 174.1139 177.6844 179.9043 186.5504 188.0245 182.3939 180.2755 187.5275 180.9916 175.2236 176.4758 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 8 16 16 20 20 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 30 8 20 30 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 18 31 18 31 18 31 20 28 20 28 -169.5773 -40.6689 70.5236 -160.568 -49.1851 79.7233 -100.3766 10.9326 32.5954 143.9046 150.3549 37.3987 17.5456 -95.4106 165.4875 48.0617 -66.5606 53.9163 -63.5095 -178.1318 175.4663 -73.7145 49.3953 59.9591 170.7783 -66.1119 -51.6412 54.9163 60.0478 166.6054 -168.8214 84.4653 67.2832 -39.4301 -40.3637 -147.0769 137.9211 -113.9047 -99.4885 8.6857 2.91 111.0842 97.2692 -156.4048 -16.8823 89.4436 -113.4734 -7.1475 -86.1893 167.0878 32.0076 -74.7154 132.576 25.8531 111.8246 6.3673 7.2084 -98.2488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1088.6397722846 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= 1.18D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 39 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00202 0.00292 0.00301 0.00382 0.00398 0.00452 0.00486 0.00536 0.00692 0.00930 0.00990 0.01164 0.01297 0.01578 0.01671 0.01960 0.02287 0.02516 0.03111 0.03309 0.03529 0.03690 0.04011 0.04051 0.04149 0.04485 0.04640 0.04842 0.05106 0.05496 0.05550 0.05711 0.05971 0.06019 0.06195 0.06625 0.07030 0.07349 0.07427 0.07597 0.07731 0.07868 0.08046 0.08129 0.08192 0.08379 0.09216 0.09465 0.09683 0.10167 0.10977 0.11410 0.11907 0.12152 0.12376 0.14424 0.14768 0.18372 0.22961 0.24929 0.25246 0.29842 0.34068 0.38238 0.39699 0.43425 0.44845 0.45513 0.46669 0.47907 0.48193 0.48926 0.49831 0.50171 0.50623 0.51349 0.54263 0.54717 0.54847 0.54890 0.54901 0.55002 0.55205 0.56000 0.68018 1.00874 -3.30701421e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63127 2.65522 2.68761 2.81641 1.95016 1.94256 2.86476 2.87489 1.82326 1.82352 1.83132 1.86701 1.82623 3.27041 1.86667 1.85938 3.31450 3.35560 1.87231 3.38673 3.25205 1.86398 3.41360 3.35185 1.84002 3.52194 1.85554 1.82424 1.85342 1.83184 1.85119 1.83204 1.94190 1.92038 1.88723 1.90004 1.89370 1.92044 2.05410 2.01431 1.90599 1.81109 1.90017 1.84724 1.82971 1.94755 1.84619 2.08983 1.86577 2.12851 1.78269 1.60050 1.96352 2.12908 1.87083 2.28613 1.70905 1.50689 1.86763 1.80700 1.60918 1.68707 1.70346 1.91261 1.83570 1.71291 1.70187 1.80448 1.87537 1.87305 1.80502 3.14104 3.09545 2.98640 3.02644 3.02356 3.01561 2.84718 2.99504 2.96019 2.92242 3.04700 3.16946 3.30287 3.27245 3.21187 3.16668 3.19091 3.07363 3.05194 3.13744 -2.89039 -0.59793 1.28455 -2.70618 -0.79252 1.49994 -1.81302 0.15379 0.55315 2.51996 2.73108 0.73904 0.36095 -1.63110 2.82086 0.75399 -1.21222 0.85032 -1.21655 3.10043 -3.11630 -1.11070 0.75233 1.17679 -3.10079 -1.23777 -0.90796 0.97537 1.10683 2.99015 -2.74285 1.60106 1.30700 -0.63227 -0.49412 -2.43338 2.03685 -2.33519 -2.03964 -0.12850 -0.38299 1.52816 1.68421 -2.78816 -0.51321 1.29760 -2.01506 -0.20424 -1.48996 2.86827 0.77781 -1.14715 2.46279 0.53783 2.17149 0.45698 0.36383 -1.35068 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 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 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 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 0.00001 -0.00001 0.00004 0.00004 -0.00002 -0.00000 0.00008 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00001 -0.00004 0.00004 0.00002 -0.00006 -0.00008 0.00002 -0.00000 -0.00009 0.00001 0.00012 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00003 0.00003 0.00003 -0.00004 0.00007 0.00003 0.00001 0.00004 -0.00001 0.00002 0.00005 0.00002 0.00001 0.00011 -0.00026 0.00008 0.00014 -0.00003 -0.00002 0.00005 -0.00006 -0.00006 0.00001 -0.00007 -0.00009 -0.00002 0.00003 0.00000 -0.00012 0.00009 -0.00000 -0.00008 0.00005 0.00001 -0.00010 -0.00008 -0.00002 -0.00003 -0.00002 0.00001 0.00003 0.00005 -0.00003 0.00001 -0.00004 -0.00001 0.00002 0.00002 0.00015 -0.00003 -0.00004 -0.00008 0.00006 0.00008 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00019 0.00025 0.00021 0.00027 -0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00021 -0.00025 -0.00014 -0.00028 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-0.00001 -0.00003 -0.00003 0.00005 -0.00000 0.00014 0.00021 -0.00005 -0.00003 -0.00010 -0.00018 -0.00006 0.00025 0.00010 0.00024 0.00009 0.00028 0.00013 -0.00007 -0.00003 -0.00016 -0.00012 0.00008 0.00015 0.00026 0.00032 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00011 -0.00006 -0.00004 -0.00004 0.00001 0.00003 -0.00006 -0.00001 -0.00010 -0.00004 0.00004 0.00002 0.00004 0.00002 0.00006 0.00004 -0.00005 -0.00002 -0.00007 -0.00004 -0.00010 -0.00007 0.00021 0.00022 0.00011 0.00012 0.00008 0.00009 -0.00001 -0.00005 -0.00005 -0.00009 0.00003 -0.00001 -0.00017 -0.00019 -0.00018 -0.00020 -0.00002 0.00004 0.00004 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00004 -0.00001 -0.00001 0.00014 0.00004 0.00001 -0.00015 -0.00010 -0.00000 -0.00021 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00000 0.00001 0.00004 -0.00010 -0.00005 0.00009 0.00005 0.00002 -0.00008 0.00003 0.00000 0.00006 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1.87233 3.38658 3.25195 1.86398 3.41339 3.35180 1.84000 3.52193 1.85555 1.82424 1.85343 1.83186 1.85120 1.83204 1.94191 1.92039 1.88724 1.90000 1.89370 1.92046 2.05414 2.01421 1.90594 1.81119 1.90022 1.84726 1.82963 1.94758 1.84619 2.08988 1.86577 2.12853 1.78279 1.60020 1.96364 2.12925 1.87084 2.28600 1.70918 1.50684 1.86758 1.80701 1.60921 1.68704 1.70354 1.91263 1.83572 1.71287 1.70198 1.80448 1.87532 1.87314 1.80503 3.14098 3.09541 2.98634 3.02641 3.02344 3.01563 2.84726 2.99504 2.96014 2.92240 3.04693 3.16951 3.30289 3.27261 3.21223 3.16660 3.19084 3.07345 3.05182 3.13746 -2.89013 -0.59782 1.28478 -2.70609 -0.79224 1.50007 -1.81290 0.15401 0.55320 2.52010 2.73112 0.73913 0.36116 -1.63083 2.82080 0.75382 -1.21247 0.85017 -1.21681 3.10009 -3.11625 -1.11057 0.75241 1.17683 -3.10068 -1.23770 -0.90811 0.97526 1.10664 2.99002 -2.74279 1.60107 1.30720 -0.63212 -0.49394 -2.43326 2.03682 -2.33519 -2.03957 -0.12840 -0.38318 1.52800 1.68450 -2.78786 -0.51322 1.29760 -2.01505 -0.20423 -1.49020 2.86794 0.77769 -1.14735 2.46279 0.53775 2.17145 0.45685 0.36378 -1.35082 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.000708 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.546129e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.3924 1.4051 1.4222 1.4904 1.032 1.028 1.516 1.5213 0.9648 0.965 0.9691 0.988 0.9664 1.7306 0.9878 0.9839 1.754 1.7757 0.9908 1.7922 1.7209 0.9864 1.8064 1.7737 0.9737 1.8637 0.9819 0.9653 0.9808 0.9694 0.9796 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 111.2629 110.0299 108.1302 108.8642 108.5008 110.0334 117.6912 115.4115 109.2054 103.768 108.8718 105.839 104.8347 111.5865 105.7789 119.7384 106.9007 121.9545 102.1405 91.7019 112.5012 121.9875 107.1908 130.9854 97.9215 86.3385 107.0074 103.5334 92.1992 96.6619 97.6008 109.5844 105.1778 98.1425 97.51 103.3893 107.4507 107.3178 103.4203 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 11 13 13 17 19 17 21 19 5 5 11 13 13 17 19 17 21 6 7 12 14 16 18 20 24 27 30 6 7 12 14 16 18 20 24 27 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 9 14 4 7 1 1 1 1 1 1 9 14 4 7 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.356 171.1082 173.402 173.2372 172.7815 163.1311 171.6033 169.6061 167.4425 174.5802 181.5968 189.2408 187.4975 184.0268 181.4372 182.8257 176.1059 174.863 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 8 16 16 20 20 10 10 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 30 8 20 30 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 18 31 18 31 18 31 20 28 20 -165.607 -34.259 73.599 -155.053 -45.4078 85.9402 -103.8784 8.8113 31.6932 144.3829 156.4796 42.3439 20.6808 -93.4549 161.6234 43.2004 -69.4551 48.7198 -69.7031 177.6413 -178.5509 -63.6386 43.1051 67.4253 -177.6624 -70.9187 -52.022 55.8844 63.4166 171.323 -157.154 91.7343 74.8856 -36.2261 -28.3107 -139.4225 116.7032 -133.7964 -116.8628 -7.3624 -21.9435 87.557 96.4982 -159.7498 -29.405 74.347 -115.4542 -11.7022 -85.3683 164.3395 44.5653 -65.7268 141.1074 30.8152 124.4172 26.183 20.8459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0340724411 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8629,-1.7916,-.1075;2.1394,-2.3035,-.2887;-.1017,-2.7726,-.3202;.7291,-1.2837,1.1876;.6568,-.7093,-1.1263;-.1933,-.1017,-1.0235;1.4683,-.0897,-1.2873;-2.4557,1.7102,1.9311;2.22,3.6406,.1393;-2.3757,-2.2163,-1.0541;2.5796,.8719,-1.5218;2.317,1.6678,-.9961;-1.3459,.7668,-.9326;-1.1065,1.6505,-1.3165;3.3614,.5199,-1.0818;-1.505,.9375,.027;1.6254,2.9177,-.0862;1.3615,2.4961,.7726;-1.7502,1.0902,1.72;-2.1182,.1846,1.8833;-3.0611,-1.5676,-.8626;-2.6344,-.7203,-1.0654;-.5319,3.1775,-1.7668;.2408,3.2036,-1.1654;-.1496,3.0686,-2.6436;-2.7124,-1.3993,1.8821;-2.8886,-1.5077,.9226;-1.9282,-1.9344,2.0412;.9044,1.6821,2.1649;-.0534,1.5031,2.0741;1.3099,.8153,2.0571; 0.000000 1.387129 0.000000 1.392184 2.289881 0.000000 1.397546 2.282135 2.276116 0.000000 1.500614 2.332623 2.341422 2.385209 0.000000 2.193291 3.290774 2.763478 2.671501 1.049933 0.000000 2.157555 2.519661 3.255518 2.845545 1.033660 1.682417 0.000000 5.237570 6.492462 5.541263 4.433914 4.988904 4.138972 5.384705 0.000000 5.604623 5.960046 6.836028 5.250760 4.792445 4.602303 4.063903 5.366478 0.000000 3.400733 4.580293 2.453344 3.941396 3.387023 3.038965 4.399204 4.933067 7.539775 0.000000 3.470076 3.434743 4.681413 3.925749 2.520693 2.980772 1.488146 6.162721 3.248756 5.857505 0.000000 3.856393 4.037762 5.101437 4.000173 2.902448 3.071406 1.973301 5.598986 2.278250 6.091887 0.989365 0.000000 3.479269 4.689187 3.801389 3.606323 2.495412 1.446046 2.962911 3.212850 4.703570 3.158195 3.970831 3.772607 0.000000 4.145959 5.217909 4.643995 4.271999 2.951987 1.997544 3.107820 3.517226 4.140715 4.078282 3.772995 3.438475 0.992835 0.000000 3.540495 3.177148 4.838845 3.915650 2.971255 3.609152 1.999482 6.658333 3.540147 6.356286 0.963731 1.554325 4.716164 4.614732 0.000000 3.615751 4.887289 3.981843 3.357445 2.952199 1.975889 3.409242 2.264171 4.603840 3.445770 4.368869 4.023412 0.987550 1.572332 5.008628 0.000000 4.770728 5.250375 5.951292 4.480831 3.895591 3.647355 3.242186 4.709854 0.962802 6.580563 2.675239 1.693657 3.764505 3.253104 3.123229 3.705890 0.000000 4.405387 4.976672 5.576232 3.854725 3.791679 3.520167 3.307624 4.065791 1.564606 6.285658 3.063610 2.174177 3.637009 3.342158 3.368024 3.346926 0.992392 0.000000 4.298025 5.539000 4.669207 3.473589 4.139199 3.372132 4.560058 0.962689 4.976456 4.361187 5.413256 4.924663 2.702661 3.154170 5.856928 1.717491 4.242202 3.543484 0.000000 4.093426 5.388442 4.203247 3.278311 4.190149 3.498122 4.794866 1.563199 5.814222 3.802525 5.842611 5.491961 2.977392 3.662174 6.239447 2.094963 5.036175 4.322570 0.991063 0.000000 4.002355 5.283594 3.241070 4.318579 3.824786 3.224792 4.783331 4.349171 7.484648 0.962999 6.180888 6.277747 2.897651 3.792515 6.756881 3.080326 6.533347 6.224690 3.930982 3.391122 0.000000 3.781138 5.089120 3.343964 4.087421 3.291779 2.518645 4.156817 3.862401 6.635849 1.518291 5.470764 5.497680 1.972154 2.831703 6.122823 2.284100 5.686842 5.448887 3.437788 3.127367 0.970123 0.000000 5.421331 6.273882 6.138510 5.497350 4.114647 3.379370 3.860665 4.419081 3.379506 5.744596 3.880335 3.314988 2.677646 1.692447 4.763387 3.030184 2.746998 3.240004 4.242482 4.979649 5.452542 4.483866 0.000000 5.143810 5.890798 6.045443 5.090308 3.935191 3.336747 3.516697 4.369202 2.410475 6.019510 3.321687 2.587974 2.917212 2.061611 4.116704 3.099219 1.778602 2.347787 4.093430 4.896343 5.810292 4.865637 0.979568 0.000000 5.574867 6.296416 6.286543 5.864548 4.150346 3.560564 3.798934 5.300064 3.699585 5.950849 3.678668 3.280328 3.107557 2.165087 4.611136 3.675672 3.116686 3.779037 5.051392 5.717123 5.757032 4.798004 0.962632 1.534816 0.000000 4.110441 5.391656 3.681345 3.512831 4.569241 4.058605 5.407254 3.120436 7.264048 3.066303 6.689540 6.556374 3.805512 4.702310 7.025659 3.218681 6.428617 5.744681 2.673901 1.691696 2.771923 3.025726 6.246265 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6.207156 6.872078 0.000000 3.570070 4.900379 3.118380 3.139730 3.918410 3.414653 4.829219 3.545489 7.103592 2.133367 6.243122 6.240186 3.289285 4.262408 6.650375 2.974855 6.253504 5.585848 2.988459 2.144955 1.863731 2.200597 5.972696 6.028515 6.481884 0.980788 0.000000 2.958149 4.121298 2.937115 2.021186 3.672482 3.411608 4.431546 3.693105 6.493536 2.982767 5.727212 5.689704 3.703614 4.590452 5.946095 3.269223 5.721765 4.925736 2.944972 2.129604 3.101997 3.248186 6.137609 5.945025 6.676134 0.969370 1.530342 0.000000 3.875293 4.549515 4.970285 2.913728 3.731381 3.446067 3.633413 3.523417 3.185872 5.404806 4.012104 3.414543 3.661036 3.826476 4.194928 3.114069 2.706544 1.720910 2.770762 3.159426 5.462059 4.916300 4.412784 3.731098 5.082061 4.124200 4.538901 3.604294 0.000000 4.065699 4.982596 4.953198 3.085672 3.857823 3.336174 3.960699 2.545613 3.692939 5.030799 4.554470 3.972383 3.189375 3.444665 4.883955 2.450821 3.139153 2.220868 1.806398 2.297464 4.930829 4.375851 4.237075 3.727845 5.006971 3.538389 3.941913 3.223896 0.979605 0.000000 2.975775 3.632272 4.102361 1.979592 3.064926 2.963608 3.068454 3.908194 3.712010 4.770431 3.672853 3.299669 3.523009 3.853896 3.776872 3.119082 3.100644 2.212389 3.024327 3.148347 4.970268 4.523008 4.673016 4.048093 5.226716 3.701314 4.077624 3.015746 0.969473 1.529817 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1737,1.6248,.1034;.9563,2.9565,.4472;2.3897,1.4678,-.583;1.1988,.8173,1.2739;.0651,1.1904,-.793;-.0509,.178,-.9562;-.8527,1.6081,-.5937;.111,-3.756,.9575;-4.0927,-.0916,1.258;2.6301,-.1979,-1.6646;-2.2428,2.1787,-.3561;-2.7276,1.4404,.0866;-.2904,-1.275,-1.3163;-1.2443,-1.319,-1.5688;-2.1826,2.8856,.3001;-.1935,-1.8627,-.5331;-3.2888,-.0671,.7249;-2.5414,-.3333,1.3183;.1767,-2.7937,.933;1.1338,-2.565,1.0012;2.5255,-1.144,-1.8464;1.5599,-1.2635,-1.8839;-2.9884,-1.2695,-1.7479;-3.1954,-.8454,-.8868;-3.2266,-.6146,-2.4159;2.6795,-1.6984,.9259;2.7283,-1.5855,-.0471;2.3577,-.8381,1.2359;-1.1111,-.6955,2.2042;-.7362,-1.5205,1.8322;-.4509,-.0242,1.9733; 0.5196700 0.4153127 0.3301874 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. 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= 1.23D-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 -3.67164324e+00 -1.13979993e+00 3.33047176e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.002787507 0.006154205 -0.004384045 0.009447930 -0.003117287 -0.001982278 -0.007658056 -0.005874886 -0.002289186 -0.000668460 0.005344408 0.008058857 -0.000051619 0.000804834 -0.001162743 0.002766784 -0.002759434 0.000296746 -0.002881242 -0.002748953 0.001622677 -0.001794162 0.001973154 0.000900544 0.001464034 0.002203159 0.000469134 0.003034275 -0.003449218 -0.000670198 0.001037042 0.000836479 -0.002340483 -0.000382213 0.001143098 0.000506972 -0.003247539 0.000477290 -0.000788423 -0.000503878 -0.001556130 0.000620535 0.002753070 -0.000870211 0.000790216 -0.000211708 0.000246268 0.000478170 -0.000770443 0.000292916 -0.001378511 -0.000319893 0.000388229 0.000528892 0.001813775 0.000327889 0.000294957 -0.000445676 0.000129360 0.000225573 -0.003010787 -0.000127266 0.000903591 0.002261095 0.003963323 -0.000752035 -0.002217864 0.001427211 -0.000133397 0.002572180 -0.000125016 0.001926919 0.000651807 0.000219069 -0.003409238 -0.001940624 0.000308389 0.001722043 -0.000755285 -0.000321546 -0.001958732 0.002783910 -0.002243678 0.001262566 0.000792309 0.002084105 0.001382814 -0.003149444 -0.000700708 -0.000375560 0.001418189 -0.004429054 -0.000366379 0.009447930 0.002535473 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04338476892 -1013.04338502723 -0.000000258309 -1013.04338502870 -0.000000001478 -1013.04338502953 -0.000000000826 -1013.04338502961 -0.000000000085 -1013.04338503 5 1.009737283365e+03 -4.598747122286e+03 1.476310815796e+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) PT36403.100S Fri Sep 30 00:25:59 2022 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.987637 -0.428814 -0.430762 -0.423573 -0.993000 0.615790 0.597066 0.343608 0.351567 0.296748 -0.769728 0.465861 -0.924531 0.481089 0.328016 0.451469 -0.771120 0.417836 -0.802214 0.439042 -0.615231 0.340528 -0.698411 0.396037 0.306042 -0.699399 0.394615 0.309905 -0.645994 0.388378 0.291542 -0.00000 -24.65859 -24.65443 -24.65190 -19.16567 -19.13781 -19.13298 -19.13284 -19.12984 -19.12679 -19.12508 -19.12397 -19.12364 -6.87456 -1.21242 -1.16862 -1.16774 -1.06612 -1.03170 -1.03007 -1.02127 -1.01818 -1.01448 -1.00912 -1.00389 -1.00101 -0.59933 -0.58500 -0.55300 -0.55095 -0.54566 -0.53866 -0.53810 -0.53388 -0.53225 -0.53059 -0.52037 -0.51144 -0.50385 -0.44500 -0.44240 -0.43498 -0.43327 -0.42779 -0.41187 -0.40952 -0.40402 -0.40255 -0.40047 -0.39101 -0.38526 -0.38059 -0.37459 -0.37107 -0.33910 -0.33643 -0.33412 -0.33175 -0.32581 -0.32465 -0.32288 -0.32075 -0.00495 0.01978 0.02435 0.03159 0.05542 0.06051 0.06664 0.08309 0.08624 0.10493 0.11342 0.11823 0.12628 0.12858 0.13243 0.13516 0.14199 0.15258 0.16071 0.16391 0.16691 0.17190 0.17893 0.18280 0.18579 0.19334 0.20290 0.20479 0.21207 0.21655 0.21727 0.21874 0.22293 0.23221 0.23812 0.24263 0.24537 0.24835 0.25597 0.25708 0.26193 0.26539 0.26938 0.27334 0.27729 0.27992 0.28608 0.28839 0.29376 0.29805 0.30500 0.30614 0.30901 0.31208 0.32213 0.32991 0.34334 0.35610 0.35854 0.37676 0.38385 0.39222 0.41199 0.42590 0.42774 0.43851 0.45129 0.47459 0.48598 0.48879 0.49439 0.50577 0.51616 0.52556 0.53802 0.54247 0.54761 0.55961 0.56051 0.56530 0.57209 0.58057 0.59090 0.59381 0.59952 0.60550 0.62257 0.63681 0.64876 0.66697 0.67287 0.67857 0.69455 0.70967 0.72932 0.77271 0.92749 0.93799 0.94927 0.95497 0.96442 0.97681 0.98185 0.99276 1.00171 1.01758 1.02505 1.02771 1.03766 1.05066 1.05559 1.06034 1.07108 1.07198 1.08578 1.09281 1.09862 1.10412 1.10827 1.11338 1.11906 1.13436 1.15822 1.17700 1.19051 1.23306 1.25689 1.26364 1.27437 1.29690 1.30023 1.30898 1.31468 1.31729 1.32644 1.33351 1.34253 1.35121 1.35540 1.37592 1.38026 1.38345 1.39292 1.39825 1.40224 1.42244 1.42553 1.43397 1.44676 1.44998 1.47219 1.47555 1.49350 1.50380 1.50703 1.51578 1.52279 1.53334 1.54990 1.56140 1.57878 1.58329 1.59684 1.60421 1.61665 1.64915 1.65286 1.66562 1.68720 1.69256 1.70216 1.71359 1.73431 1.75400 1.77841 1.78649 1.79836 1.81241 1.83770 1.86533 1.90180 1.97014 2.01328 2.01566 2.03396 2.04680 2.05417 2.08723 2.12428 2.15999 2.16286 2.17940 2.20481 2.24032 2.28312 2.29807 2.32014 2.33285 2.34564 2.37132 2.37882 2.38908 2.41428 2.44323 2.45384 2.45656 2.56827 2.58430 2.60978 2.64770 2.66094 2.67982 2.68880 2.71517 2.71889 2.73400 2.75337 2.76166 2.79138 2.81961 2.85712 2.87691 2.90783 2.95104 3.07606 3.07816 3.08535 3.10918 3.11466 3.12031 3.12282 3.14004 3.14974 3.15540 3.15882 3.16111 3.17605 3.18661 3.19937 3.21375 3.22990 3.27059 3.29342 3.30055 3.31710 3.32836 3.33153 3.35709 3.37319 3.38180 3.47509 3.64067 3.67871 3.68387 3.70464 3.71291 3.72812 3.74746 3.75488 3.77865 3.79670 3.80000 3.81411 3.82333 3.83391 3.83925 3.88341 3.89547 3.90075 3.90338 3.92584 3.92810 3.93311 3.94112 3.95283 3.96135 3.97238 4.00857 4.08402 4.23715 4.24972 4.38415 4.63471 4.65030 4.97846 5.00980 5.01810 5.02666 5.02814 5.05214 5.05328 5.08897 5.11467 5.36220 5.38646 5.40200 5.43535 5.44686 5.45770 5.47247 5.49026 5.57674 5.64077 5.64712 5.66355 5.67043 5.68349 5.69022 5.69677 5.74635 5.79395 6.32079 6.32520 6.34981 6.40967 6.43556 6.43752 6.49502 6.61539 6.62317 14.54897 49.88125 49.88956 49.90717 49.91325 49.92271 49.93592 49.94847 49.95104 49.98987 66.82491 66.83985 66.85189 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.010748 -0.422223 -0.421966 -0.428413 -0.977805 0.582981 0.620686 0.367943 0.355630 0.300685 -0.762059 0.443136 -0.897406 0.477703 0.331719 0.436461 -0.749917 0.384481 -0.788084 0.393642 -0.638955 0.346375 -0.707416 0.400577 0.307193 -0.669714 0.362543 0.309540 -0.640328 0.375204 0.297041 -0.00000 -4.15666508e+00 -7.81326830e-01 4.51625301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -10.5652 -1.9859 1.1479 10.8113 -85.7524 -84.9002 -91.6306 -7.0133 -2.4941 -3.1044 1.6753 2.5276 -4.2029 -7.0133 -2.4941 -3.1044 -134.9017 -61.3942 -15.2478 -28.2769 43.8067 31.8621 -30.0229 19.6862 30.3257 -5.2799 -1885.1980 -1223.8493 -870.5791 33.5314 -102.1542 -78.2585 -55.2866 88.5679 -6.6179 -691.0174 -466.9691 -409.7715 -12.0152 -56.3648 16.5068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.043385 4.982E-9 8.274E-6 4.0636638,-2.9679034,-1.0957603,3.1631945,-4.1586072,1.6781241 C01 [X(B1F3H18O9)] 1.4330027 3.9986779 -0.2222164 0.000023204 0.000029469 -0.000007411 -0.000012873 0.000002492 -0.000001143 -0.000014245 -0.000008254 -0.000003452 -0.000003659 -0.000012792 -0.000009331 -0.000014754 -0.000021942 -0.000000262 -0.000006470 0.000011887 -0.000001728 0.000010818 0.000004804 0.000001983 0.000013893 0.000006133 0.000007894 0.000000792 -0.000003468 0.000004247 -0.000002154 0.000003087 -0.000007453 -0.000000372 -0.000006839 0.000000428 -0.000003778 -0.000000832 -0.000000645 -0.000003439 -0.000002329 0.000004877 -0.000000115 -0.000013870 0.000003394 -0.000002433 0.000001663 -0.000004130 0.000003546 0.000008042 0.000001435 -0.000001497 -0.000002051 -0.000000019 0.000006065 0.000000035 0.000005457 -0.000012752 -0.000016997 -0.000007946 0.000010202 0.000010378 0.000005103 0.000008678 0.000022431 0.000011982 -0.000006982 -0.000011451 -0.000002552 0.000013144 0.000003648 0.000003754 0.000003700 0.000002205 -0.000003980 -0.000002331 0.000003046 0.000006635 0.000000108 0.000005499 -0.000005829 -0.000003063 -0.000007070 -0.000001832 -0.000002332 -0.000002994 0.000000747 0.000006982 -0.000000360 -0.000007416 -0.000006170 -0.000001426 0.000004923 -0.000001715 -0.000002145 0.000002271 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7574,-1.8144,-.1749;2.0592,-2.2847,-.3258;-.1835,-2.8061,-.4998;.5422,-1.3987,1.1681;.5699,-.6627,-1.1021;-.2545,-.0592,-.9567;1.3995,-.073,-1.2464;-2.7652,1.8267,2.0936;2.2102,3.6324,.3121;-2.046,-2.2086,-.9198;2.5814,.8495,-1.5045;2.3762,1.6512,-.9648;-1.4524,.8666,-.8799;-1.1504,1.7066,-1.3029;3.3732,.4611,-1.1093;-1.671,1.0993,.0508;1.6611,2.9102,-.0167;1.3333,2.4138,.7756;-2.0298,1.2866,1.7798;-2.2549,.3462,1.9746;-2.8294,-1.6487,-.8102;-2.5008,-.7548,-1.0131;-.3859,3.185,-1.8564;.3778,3.1751,-1.2393;-.0052,3.0441,-2.7322;-2.2887,-1.4271,1.9603;-2.591,-1.5528,1.0357;-1.3318,-1.5717,1.9053;.7293,1.3832,2.0143;-.2471,1.4624,2.0122;.8815,.4692,1.729; Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 9Agua-BF3 CONF59 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7574,-1.8144,-.1749;2.0592,-2.2847,-.3258;-.1835,-2.8061,-.4998;.5422,-1.3987,1.1681;.5699,-.6627,-1.1021;-.2545,-.0592,-.9567;1.3995,-.073,-1.2464;-2.7652,1.8267,2.0936;2.2102,3.6324,.3121;-2.046,-2.2086,-.9198;2.5814,.8495,-1.5045;2.3762,1.6512,-.9648;-1.4524,.8666,-.8799;-1.1504,1.7066,-1.3029;3.3732,.4611,-1.1093;-1.671,1.0993,.0508;1.6611,2.9102,-.0167;1.3333,2.4138,.7756;-2.0298,1.2866,1.7798;-2.2549,.3462,1.9746;-2.8294,-1.6487,-.8102;-2.5008,-.7548,-1.0131;-.3859,3.185,-1.8564;.3778,3.1751,-1.2393;-.0052,3.0441,-2.7322;-2.2887,-1.4271,1.9603;-2.591,-1.5528,1.0357;-1.3318,-1.5717,1.9053;.7293,1.3832,2.0143;-.2471,1.4624,2.0122;.8815,.4692,1.729; Optimization 9Agua-BF3 CONF59 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF59/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 20 21 21 23 23 26 26 29 29 2 3 4 5 6 7 13 11 19 17 21 12 15 17 14 16 23 19 18 24 29 20 30 26 22 27 24 25 27 28 30 31 1.3924 1.4051 1.4222 1.4904 1.032 1.028 1.516 1.5213 0.9648 0.965 0.9691 0.988 0.9664 1.7306 0.9878 0.9839 1.754 1.7757 0.9908 1.7922 1.7209 0.9864 1.8064 1.7737 0.9737 1.8637 0.9819 0.9653 0.9808 0.9694 0.9796 0.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 6 7 7 12 6 6 14 9 9 9 12 12 18 8 8 8 16 16 20 10 10 22 14 14 24 20 20 27 18 18 30 1 1 1 1 1 1 5 5 5 11 11 11 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 23 23 23 26 26 26 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 24 18 24 24 16 20 30 20 30 30 22 27 27 24 25 25 27 28 28 30 31 31 111.2629 110.0299 108.1302 108.8642 108.5008 110.0334 117.6912 115.4115 109.2054 103.768 108.8718 105.839 104.8347 111.5865 105.7789 119.7384 106.9007 121.9545 102.1405 91.7019 112.5012 121.9875 107.1908 130.9854 97.9215 86.3385 107.0074 103.5334 92.1992 96.6619 97.6008 109.5844 105.1778 98.1425 97.51 103.3893 107.4507 107.3178 103.4203 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 5 5 11 13 13 17 19 17 21 19 5 5 11 13 13 17 19 17 21 19 6 7 12 14 16 18 20 24 27 30 6 7 12 14 16 18 20 24 27 30 13 11 17 23 19 29 26 23 26 29 13 11 17 23 19 29 26 23 26 29 9 14 4 7 1 1 1 1 1 1 9 14 4 7 1 1 1 1 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 179.9683 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.356 171.1082 173.402 173.2372 172.7815 163.1311 171.6033 169.6061 167.4425 174.5802 181.5968 189.2408 187.4975 184.0268 181.4372 182.8257 176.1059 174.863 179.7618 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 6 6 6 14 14 14 6 6 16 16 9 9 12 12 18 18 9 9 12 12 24 24 8 8 16 16 30 30 8 8 16 16 20 20 10 10 22 22 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 26 26 26 26 26 26 29 29 29 29 29 29 26 26 26 26 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 24 9 18 24 8 20 30 8 20 30 24 25 24 25 14 25 14 25 14 25 30 31 30 31 30 31 27 28 27 28 27 28 18 31 18 31 18 31 20 28 20 28 -165.607 -34.259 73.599 -155.053 -45.4078 85.9402 -103.8784 8.8113 31.6932 144.3829 156.4796 42.3439 20.6808 -93.4549 161.6234 43.2004 -69.4551 48.7198 -69.7031 177.6413 -178.5509 -63.6386 43.1051 67.4253 -177.6624 -70.9187 -52.022 55.8844 63.4166 171.323 -157.154 91.7343 74.8856 -36.2261 -28.3107 -139.4225 116.7032 -133.7964 -116.8628 -7.3624 -21.9435 87.557 96.4982 -159.7498 -29.405 74.347 -115.4542 -11.7022 -85.3683 164.3395 44.5653 -65.7268 141.1074 30.8152 124.4172 26.183 20.8459 -77.3883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00092 0.00119 0.00122 0.00176 0.00227 0.00275 0.00286 0.00316 0.00412 0.00432 0.00456 0.00489 0.00539 0.00680 0.00685 0.00760 0.00796 0.00833 0.00870 0.00908 0.01006 0.01057 0.01119 0.01223 0.01244 0.01261 0.01368 0.01449 0.01532 0.01542 0.01605 0.01738 0.01830 0.01930 0.01980 0.02069 0.02128 0.02244 0.02334 0.02461 0.02634 0.03012 0.03208 0.03661 0.04178 0.04480 0.04767 0.04942 0.05263 0.05884 0.06042 0.06296 0.06512 0.06815 0.07821 0.08901 0.09228 0.10146 0.13087 0.14482 0.18137 0.19333 0.25670 0.28697 0.30044 0.32441 0.33686 0.36222 0.39786 0.41348 0.43064 0.43807 0.44173 0.44820 0.45406 0.46471 0.47213 0.48178 0.50471 0.50679 0.50813 0.52245 0.52654 0.52769 0.52853 0.69690 0.86503 Angle between quadratic step and forces= 72.24 degrees. 1 2 3 0.00093141 0.00000137 0.00000000 0.00000092 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.63127 2.65522 2.68761 2.81641 1.95016 1.94256 2.86476 2.87489 1.82326 1.82352 1.83132 1.86701 1.82623 3.27041 1.86667 1.85938 3.31450 3.35560 1.87231 3.38673 3.25205 1.86398 3.41360 3.35185 1.84002 3.52194 1.85554 1.82424 1.85342 1.83184 1.85119 1.83204 1.94190 1.92038 1.88723 1.90004 1.89370 1.92044 2.05410 2.01431 1.90599 1.81109 1.90017 1.84724 1.82971 1.94755 1.84619 2.08983 1.86577 2.12851 1.78269 1.60050 1.96352 2.12908 1.87083 2.28613 1.70905 1.50689 1.86763 1.80700 1.60918 1.68707 1.70346 1.91261 1.83570 1.71291 1.70187 1.80448 1.87537 1.87305 1.80502 3.14104 3.09545 2.98640 3.02644 3.02356 3.01561 2.84718 2.99504 2.96019 2.92242 3.04700 3.16946 3.30287 3.27245 3.21187 3.16668 3.19091 3.07363 3.05194 3.13744 -2.89039 -0.59793 1.28455 -2.70618 -0.79252 1.49994 -1.81302 0.15379 0.55315 2.51996 2.73108 0.73904 0.36095 -1.63110 2.82086 0.75399 -1.21222 0.85032 -1.21655 3.10043 -3.11630 -1.11070 0.75233 1.17679 -3.10079 -1.23777 -0.90796 0.97537 1.10683 2.99015 -2.74285 1.60106 1.30700 -0.63227 -0.49412 -2.43338 2.03685 -2.33519 -2.03964 -0.12850 -0.38299 1.52816 1.68421 -2.78816 -0.51321 1.29760 -2.01506 -0.20424 -1.48996 2.86827 0.77781 -1.14715 2.46279 0.53783 2.17149 0.45698 0.36383 -1.35068 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00012 -0.00005 -0.00012 0.00004 0.00008 -0.00016 -0.00023 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00004 -0.00001 0.00039 -0.00027 0.00002 -0.00008 -0.00032 -0.00003 -0.00073 0.00007 -0.00004 -0.00101 -0.00003 -0.00001 0.00004 -0.00002 0.00007 -0.00000 -0.00003 -0.00001 0.00001 -0.00006 -0.00001 0.00011 0.00011 -0.00009 -0.00004 0.00011 0.00021 -0.00000 -0.00073 0.00008 0.00007 0.00037 0.00003 0.00040 0.00024 -0.00175 0.00060 0.00189 0.00013 -0.00210 0.00075 0.00044 -0.00035 0.00001 0.00076 0.00062 0.00034 0.00002 0.00004 0.00017 0.00020 -0.00002 0.00008 0.00020 -0.00003 -0.00007 -0.00012 0.00013 -0.00020 -0.00064 -0.00004 -0.00010 0.00012 0.00018 0.00014 -0.00029 0.00008 -0.00006 -0.00003 0.00044 0.00013 0.00037 -0.00041 -0.00020 -0.00017 0.00028 0.00024 0.00032 0.00028 0.00034 0.00030 0.00059 0.00075 0.00064 0.00081 0.00006 0.00039 0.00008 0.00041 -0.00015 -0.00060 -0.00092 -0.00049 -0.00093 -0.00126 -0.00130 0.00014 -0.00021 -0.00056 0.00088 0.00053 -0.00078 -0.00062 -0.00095 -0.00080 0.00038 0.00022 0.00113 0.00096 0.00142 0.00125 0.00011 0.00017 0.00071 0.00077 -0.00102 -0.00096 0.00323 0.00324 0.00053 0.00054 -0.00002 -0.00002 -0.00213 -0.00237 -0.00009 -0.00034 0.00080 0.00056 -0.00039 -0.00062 -0.00048 -0.00070 -0.00001 0.00012 -0.00005 -0.00012 0.00004 0.00008 -0.00016 -0.00023 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00007 -0.00004 -0.00001 0.00039 -0.00027 0.00002 -0.00008 -0.00032 -0.00003 -0.00073 0.00007 -0.00004 -0.00101 -0.00003 -0.00001 0.00004 -0.00002 0.00007 -0.00000 -0.00003 -0.00001 0.00001 -0.00006 -0.00001 0.00011 0.00011 -0.00009 -0.00004 0.00011 0.00021 -0.00000 -0.00073 0.00008 0.00007 0.00037 0.00003 0.00040 0.00024 -0.00175 0.00060 0.00189 0.00013 -0.00210 0.00075 0.00044 -0.00036 0.00001 0.00076 0.00062 0.00034 0.00002 0.00004 0.00017 0.00020 -0.00002 0.00008 0.00020 -0.00003 -0.00007 -0.00012 0.00013 -0.00021 -0.00064 -0.00004 -0.00010 0.00012 0.00018 0.00014 -0.00029 0.00008 -0.00006 -0.00003 0.00044 0.00014 0.00037 -0.00041 -0.00020 -0.00017 0.00028 0.00024 0.00032 0.00028 0.00034 0.00030 0.00059 0.00075 0.00064 0.00081 0.00006 0.00039 0.00008 0.00041 -0.00015 -0.00060 -0.00092 -0.00049 -0.00093 -0.00126 -0.00130 0.00014 -0.00021 -0.00056 0.00088 0.00053 -0.00077 -0.00062 -0.00095 -0.00080 0.00038 0.00022 0.00113 0.00096 0.00142 0.00125 0.00011 0.00017 0.00071 0.00077 -0.00102 -0.00096 0.00323 0.00324 0.00053 0.00054 -0.00002 -0.00002 -0.00213 -0.00237 -0.00009 -0.00034 0.00080 0.00056 -0.00039 -0.00062 -0.00048 -0.00070 2.63125 2.65534 2.68755 2.81629 1.95021 1.94263 2.86460 2.87466 1.82325 1.82352 1.83133 1.86701 1.82622 3.27034 1.86663 1.85937 3.31489 3.35534 1.87233 3.38665 3.25172 1.86395 3.41287 3.35192 1.83998 3.52093 1.85551 1.82422 1.85347 1.83183 1.85126 1.83204 1.94187 1.92038 1.88724 1.89998 1.89369 1.92055 2.05421 2.01422 1.90595 1.81120 1.90038 1.84724 1.82899 1.94764 1.84626 2.09020 1.86580 2.12891 1.78293 1.59875 1.96412 2.13098 1.87096 2.28402 1.70980 1.50733 1.86728 1.80701 1.60994 1.68769 1.70380 1.91263 1.83574 1.71308 1.70207 1.80446 1.87545 1.87324 1.80499 3.14097 3.09533 2.98653 3.02623 3.02292 3.01556 2.84707 2.99517 2.96037 2.92256 3.04671 3.16954 3.30281 3.27242 3.21231 3.16681 3.19128 3.07322 3.05174 3.13726 -2.89010 -0.59769 1.28487 -2.70591 -0.79217 1.50024 -1.81243 0.15454 0.55379 2.52076 2.73114 0.73943 0.36103 -1.63068 2.82071 0.75339 -1.21314 0.84983 -1.21748 3.09917 -3.11760 -1.11057 0.75212 1.17623 -3.09992 -1.23723 -0.90873 0.97475 1.10588 2.98935 -2.74247 1.60129 1.30813 -0.63130 -0.49270 -2.43213 2.03696 -2.33502 -2.03893 -0.12773 -0.38400 1.52720 1.68744 -2.78492 -0.51268 1.29814 -2.01508 -0.20426 -1.49209 2.86590 0.77772 -1.14749 2.46359 0.53838 2.17110 0.45636 0.36335 -1.35138 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000005 0.004154 0.000931 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.802454e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1099.6795083650 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) -0.0356097386 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.392408 0.000000 1.405083 2.309126 0.000000 1.422220 2.306093 2.299825 0.000000 1.490380 2.334855 2.350423 2.386668 0.000000 2.171565 3.271706 2.785498 2.635066 1.031981 0.000000 2.143077 2.484827 3.245444 2.884769 1.027956 1.679170 0.000000 5.550864 6.784696 5.903664 4.711530 5.247161 4.377753 5.666439 0.000000 5.658178 5.953245 6.916823 5.369026 4.810196 4.616519 4.100688 5.584714 0.000000 2.927300 4.148675 2.000552 3.422557 3.043999 2.798313 4.066745 5.087363 7.331385 0.000000 3.491528 3.388912 4.692210 4.044107 2.548416 3.027837 1.521329 6.518193 3.343960 5.577255 0.000000 3.905691 3.999951 5.160921 4.148977 2.938597 3.137804 2.001490 5.984825 2.362836 5.869840 0.987979 0.000000 3.545132 4.750737 3.904246 3.647486 2.545219 1.515967 3.024978 3.389184 4.741850 3.132183 4.081922 3.909099 0.000000 4.160466 5.214129 4.684455 4.314330 2.934892 2.010151 3.110007 3.762698 4.196492 4.034517 3.834291 3.543223 0.987801 0.000000 3.590684 3.143137 4.867798 4.081586 3.020091 3.667930 2.049258 7.057119 3.664689 6.043991 0.966401 1.559238 4.848041 4.695936 0.000000 3.799660 5.050526 4.215145 3.519410 3.075012 2.088982 3.533390 2.428822 4.642083 3.467630 4.534793 4.209036 0.983940 1.572411 5.215082 0.000000 4.812810 5.219228 6.025890 4.606727 3.890255 3.656550 3.237220 5.021957 0.964967 6.384335 2.703065 1.730624 3.823030 3.317791 3.181625 3.793074 0.000000 4.371796 4.880119 5.583396 3.913414 3.684200 3.411420 3.205733 4.345096 1.571212 5.971632 3.033700 2.167474 3.590948 3.315018 3.395118 3.358500 0.990786 0.000000 4.604968 5.823089 5.035436 3.768349 4.343283 3.528698 4.771412 0.964828 5.063084 4.416400 5.678100 5.203705 2.753844 3.233060 6.182303 1.775709 4.414398 3.686453 0.000000 4.285131 5.552040 4.511125 3.393934 4.296946 3.571931 4.889240 1.570471 5.787895 3.866324 5.978840 5.638213 3.010455 3.716513 6.418599 2.146823 5.086700 4.311345 0.986375 0.000000 3.646323 4.953531 2.904532 3.917064 3.551419 3.029512 4.533878 4.529284 7.385552 0.969093 5.999907 6.165275 2.868369 3.784130 6.558332 3.103927 6.448059 6.028812 3.995423 3.473469 0.000000 3.527175 4.858688 3.137009 3.798937 3.073415 2.352256 3.966296 4.047935 6.572479 1.526059 5.352001 5.438409 1.935449 2.822459 5.999267 2.293081 5.634447 5.285870 3.491378 3.193646 0.973696 0.000000 5.397035 6.183735 6.146032 5.569428 4.035725 3.369179 3.764833 4.807090 3.412078 5.720408 3.792537 3.282800 2.732362 1.753957 4.701976 3.104705 2.765926 3.236966 4.419049 5.121327 5.516266 4.550385 0.000000 5.115868 5.785413 6.052804 5.171288 3.845056 3.307644 3.404976 4.775499 2.444098 5.912770 3.214734 2.528082 2.967874 2.120404 4.044130 3.189296 1.792178 2.356409 4.298670 5.026263 5.808558 4.876713 0.981910 0.000000 5.543048 6.200616 6.264111 5.937115 4.089955 3.583943 3.727787 5.691043 3.810688 5.919421 3.607430 3.276364 3.204212 2.267893 4.551756 3.781885 3.188741 3.807006 5.248425 5.873121 5.804492 4.859550 0.965344 1.546731 0.000000 3.740037 4.986636 3.519313 2.939831 4.258484 3.810292 5.071409 3.291209 6.968180 2.994116 6.395728 6.308185 3.745279 4.665223 6.711529 3.226471 6.190498 5.410679 2.732027 1.773723 2.831428 3.055818 6.281641 6.207156 6.872078 0.000000 3.570070 4.900379 3.118380 3.139730 3.918410 3.414653 4.829219 3.545489 7.103592 2.133367 6.243122 6.240186 3.289285 4.262408 6.650375 2.974855 6.253504 5.585848 2.988459 2.144955 1.863731 2.200597 5.972696 6.028515 6.481884 0.980788 0.000000 2.958149 4.121298 2.937115 2.021186 3.672482 3.411608 4.431546 3.693105 6.493536 2.982767 5.727212 5.689704 3.703614 4.590452 5.946095 3.269223 5.721765 4.925736 2.944972 2.129604 3.101997 3.248186 6.137609 5.945025 6.676134 0.969370 1.530342 0.000000 3.875293 4.549515 4.970285 2.913728 3.731381 3.446067 3.633413 3.523417 3.185872 5.404806 4.012104 3.414543 3.661036 3.826476 4.194928 3.114069 2.706544 1.720910 2.770762 3.159426 5.462059 4.916300 4.412784 3.731098 5.082061 4.124200 4.538901 3.604294 0.000000 4.065699 4.982596 4.953198 3.085672 3.857823 3.336174 3.960699 2.545613 3.692939 5.030799 4.554470 3.972383 3.189375 3.444665 4.883955 2.450821 3.139153 2.220868 1.806398 2.297464 4.930829 4.375851 4.237075 3.727845 5.006971 3.538389 3.941913 3.223896 0.979605 0.000000 2.975775 3.632272 4.102361 1.979592 3.064926 2.963608 3.068454 3.908194 3.712010 4.770431 3.672853 3.299669 3.523009 3.853896 3.776872 3.119082 3.100644 2.212389 3.024327 3.148347 4.970268 4.523008 4.673016 4.048093 5.226716 3.701314 4.077624 3.015746 0.969473 1.529817 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1737,1.6248,.1034;.9563,2.9565,.4472;2.3897,1.4678,-.583;1.1988,.8173,1.2739;.0651,1.1904,-.793;-.0509,.178,-.9562;-.8527,1.6081,-.5937;.111,-3.756,.9575;-4.0927,-.0916,1.258;2.6301,-.1979,-1.6646;-2.2428,2.1787,-.3561;-2.7276,1.4404,.0866;-.2904,-1.275,-1.3163;-1.2443,-1.319,-1.5688;-2.1826,2.8856,.3001;-.1935,-1.8627,-.5331;-3.2888,-.0671,.7249;-2.5414,-.3333,1.3183;.1767,-2.7937,.933;1.1338,-2.565,1.0012;2.5255,-1.144,-1.8464;1.5599,-1.2635,-1.8839;-2.9884,-1.2695,-1.7479;-3.1954,-.8454,-.8868;-3.2266,-.6146,-2.4159;2.6795,-1.6984,.9259;2.7283,-1.5855,-.0471;2.3577,-.8381,1.2359;-1.1111,-.6955,2.2042;-.7362,-1.5205,1.8322;-.4509,-.0242,1.9733; 0.5196700 0.4153127 0.3301874 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= 1.23D-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 -1013.04338502958 -1013.04338503 1 1.009737276655e+03 -4.598747127378e+03 1.476310827598e+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= 860000000 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= 4.45D+01 1.21D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.87D+00 1.41D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 4.33D-02 2.22D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.28D-04 1.33D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.14D-07 4.03D-05. 62 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.48D-10 1.08D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.14D-13 3.88D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 2.45D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 537 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.079 -0.697 117.750 -0.315 0.030 112.184 111.742 -0.362 111.758 -0.902 0.247 105.265 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11022.600S Fri Sep 30 00:48:58 2022 -24.65859 -24.65443 -24.65190 -19.16567 -19.13781 -19.13298 -19.13283 -19.12984 -19.12679 -19.12508 -19.12397 -19.12364 -6.87456 -1.21241 -1.16862 -1.16774 -1.06612 -1.03170 -1.03007 -1.02127 -1.01818 -1.01448 -1.00912 -1.00389 -1.00101 -0.59933 -0.58500 -0.55300 -0.55095 -0.54566 -0.53866 -0.53810 -0.53388 -0.53225 -0.53059 -0.52037 -0.51144 -0.50385 -0.44500 -0.44240 -0.43498 -0.43327 -0.42779 -0.41187 -0.40952 -0.40402 -0.40255 -0.40047 -0.39101 -0.38526 -0.38059 -0.37459 -0.37107 -0.33910 -0.33643 -0.33412 -0.33175 -0.32581 -0.32465 -0.32288 -0.32075 -0.00495 0.01978 0.02435 0.03159 0.05542 0.06051 0.06664 0.08309 0.08624 0.10493 0.11342 0.11823 0.12628 0.12858 0.13243 0.13516 0.14199 0.15258 0.16071 0.16391 0.16691 0.17190 0.17893 0.18280 0.18579 0.19334 0.20290 0.20479 0.21207 0.21655 0.21727 0.21874 0.22293 0.23221 0.23812 0.24263 0.24537 0.24835 0.25597 0.25708 0.26193 0.26539 0.26938 0.27334 0.27729 0.27992 0.28608 0.28839 0.29376 0.29805 0.30500 0.30614 0.30901 0.31208 0.32213 0.32991 0.34334 0.35610 0.35854 0.37676 0.38385 0.39222 0.41199 0.42590 0.42774 0.43851 0.45129 0.47459 0.48598 0.48879 0.49439 0.50577 0.51616 0.52556 0.53802 0.54247 0.54761 0.55961 0.56051 0.56530 0.57209 0.58057 0.59090 0.59381 0.59952 0.60550 0.62257 0.63681 0.64876 0.66697 0.67287 0.67857 0.69455 0.70967 0.72932 0.77271 0.92749 0.93799 0.94927 0.95497 0.96442 0.97681 0.98185 0.99276 1.00171 1.01758 1.02505 1.02771 1.03766 1.05066 1.05559 1.06034 1.07108 1.07198 1.08578 1.09281 1.09862 1.10412 1.10827 1.11338 1.11906 1.13436 1.15822 1.17700 1.19051 1.23306 1.25689 1.26364 1.27437 1.29690 1.30023 1.30898 1.31469 1.31729 1.32644 1.33351 1.34253 1.35121 1.35540 1.37592 1.38026 1.38345 1.39292 1.39825 1.40224 1.42244 1.42553 1.43397 1.44676 1.44998 1.47219 1.47555 1.49350 1.50380 1.50703 1.51578 1.52279 1.53334 1.54990 1.56140 1.57878 1.58329 1.59684 1.60421 1.61665 1.64915 1.65286 1.66562 1.68720 1.69256 1.70216 1.71359 1.73431 1.75400 1.77841 1.78649 1.79836 1.81241 1.83770 1.86533 1.90180 1.97014 2.01328 2.01566 2.03396 2.04680 2.05417 2.08723 2.12428 2.15999 2.16285 2.17940 2.20481 2.24032 2.28312 2.29807 2.32014 2.33285 2.34564 2.37132 2.37882 2.38908 2.41428 2.44323 2.45384 2.45656 2.56827 2.58430 2.60978 2.64770 2.66094 2.67982 2.68880 2.71517 2.71889 2.73400 2.75337 2.76166 2.79138 2.81961 2.85712 2.87691 2.90783 2.95104 3.07606 3.07816 3.08535 3.10918 3.11466 3.12031 3.12282 3.14004 3.14974 3.15540 3.15882 3.16111 3.17605 3.18661 3.19937 3.21375 3.22990 3.27059 3.29342 3.30055 3.31710 3.32836 3.33153 3.35709 3.37319 3.38180 3.47509 3.64067 3.67871 3.68387 3.70464 3.71291 3.72812 3.74746 3.75488 3.77865 3.79670 3.80000 3.81411 3.82333 3.83391 3.83925 3.88341 3.89547 3.90075 3.90338 3.92584 3.92810 3.93311 3.94112 3.95283 3.96135 3.97238 4.00857 4.08402 4.23715 4.24972 4.38415 4.63471 4.65030 4.97846 5.00980 5.01810 5.02667 5.02814 5.05214 5.05328 5.08897 5.11467 5.36220 5.38646 5.40200 5.43535 5.44686 5.45770 5.47246 5.49026 5.57674 5.64077 5.64712 5.66355 5.67043 5.68349 5.69022 5.69677 5.74635 5.79395 6.32079 6.32520 6.34981 6.40967 6.43556 6.43752 6.49502 6.61539 6.62317 14.54897 49.88125 49.88956 49.90717 49.91325 49.92271 49.93592 49.94847 49.95104 49.98987 66.82491 66.83985 66.85189 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.010748 -0.422223 -0.421966 -0.428412 -0.977805 0.582982 0.620686 0.367943 0.355630 0.300685 -0.762059 0.443136 -0.897406 0.477702 0.331719 0.436461 -0.749918 0.384481 -0.788084 0.393642 -0.638954 0.346374 -0.707416 0.400577 0.307193 -0.669714 0.362543 0.309540 -0.640329 0.375204 0.297041 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.010748 -0.422223 -0.421966 -0.428412 0.225862 0.012795 0.016757 -0.009807 -0.026499 0.008104 0.000354 0.002369 0.031917 -0.00000 -4.15666421e+00 -7.81327549e-01 4.51624768e-01 1.20078890e+02 -6.97292804e-01 1.17750455e+02 -3.14810623e-01 3.04321190e-02 1.12184403e+02 -0.0011 -0.0008 0.0002 6.3610 12.9915 16.7755 37.0321 45.7279 52.6708 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 36.8373 45.5687 52.3819 58.3682 62.3905 67.2499 75.7931 78.7841 91.8615 93.6048 112.1418 118.3153 130.4689 147.3198 177.8936 187.6868 193.1742 208.8371 217.9403 232.3244 242.0086 254.9591 271.7555 279.9752 285.8424 290.2078 324.0887 344.3165 352.9509 359.0231 380.6303 391.0922 412.8455 416.3669 449.5148 465.2252 482.5216 491.3417 502.5344 508.5697 521.1664 537.0588 566.0440 588.9970 655.3506 664.7104 701.8692 708.9452 739.5553 754.7831 769.5718 850.9049 866.3303 885.5187 933.6469 981.2522 999.5497 1035.9189 1094.4893 1328.4115 1600.1521 1601.7174 1612.5009 1628.6163 1637.0465 1653.3413 1656.8797 1659.4587 1748.8748 2459.4617 2628.5389 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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 9Agua-BF3 CONF59 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1099.6795083650 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) -0.0356097386 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392408 0.000000 1.405083 2.309126 0.000000 1.422220 2.306093 2.299825 0.000000 1.490380 2.334855 2.350423 2.386668 0.000000 2.171565 3.271706 2.785498 2.635066 1.031981 0.000000 2.143077 2.484827 3.245444 2.884769 1.027956 1.679170 0.000000 5.550864 6.784696 5.903664 4.711530 5.247161 4.377753 5.666439 0.000000 5.658178 5.953245 6.916823 5.369026 4.810196 4.616519 4.100688 5.584714 0.000000 2.927300 4.148675 2.000552 3.422557 3.043999 2.798313 4.066745 5.087363 7.331385 0.000000 3.491528 3.388912 4.692210 4.044107 2.548416 3.027837 1.521329 6.518193 3.343960 5.577255 0.000000 3.905691 3.999951 5.160921 4.148977 2.938597 3.137804 2.001490 5.984825 2.362836 5.869840 0.987979 0.000000 3.545132 4.750737 3.904246 3.647486 2.545219 1.515967 3.024978 3.389184 4.741850 3.132183 4.081922 3.909099 0.000000 4.160466 5.214129 4.684455 4.314330 2.934892 2.010151 3.110007 3.762698 4.196492 4.034517 3.834291 3.543223 0.987801 0.000000 3.590684 3.143137 4.867798 4.081586 3.020091 3.667930 2.049258 7.057119 3.664689 6.043991 0.966401 1.559238 4.848041 4.695936 0.000000 3.799660 5.050526 4.215145 3.519410 3.075012 2.088982 3.533390 2.428822 4.642083 3.467630 4.534793 4.209036 0.983940 1.572411 5.215082 0.000000 4.812810 5.219228 6.025890 4.606727 3.890255 3.656550 3.237220 5.021957 0.964967 6.384335 2.703065 1.730624 3.823030 3.317791 3.181625 3.793074 0.000000 4.371796 4.880119 5.583396 3.913414 3.684200 3.411420 3.205733 4.345096 1.571212 5.971632 3.033700 2.167474 3.590948 3.315018 3.395118 3.358500 0.990786 0.000000 4.604968 5.823089 5.035436 3.768349 4.343283 3.528698 4.771412 0.964828 5.063084 4.416400 5.678100 5.203705 2.753844 3.233060 6.182303 1.775709 4.414398 3.686453 0.000000 4.285131 5.552040 4.511125 3.393934 4.296946 3.571931 4.889240 1.570471 5.787895 3.866324 5.978840 5.638213 3.010455 3.716513 6.418599 2.146823 5.086700 4.311345 0.986375 0.000000 3.646323 4.953531 2.904532 3.917064 3.551419 3.029512 4.533878 4.529284 7.385552 0.969093 5.999907 6.165275 2.868369 3.784130 6.558332 3.103927 6.448059 6.028812 3.995423 3.473469 0.000000 3.527175 4.858688 3.137009 3.798937 3.073415 2.352256 3.966296 4.047935 6.572479 1.526059 5.352001 5.438409 1.935449 2.822459 5.999267 2.293081 5.634447 5.285870 3.491378 3.193646 0.973696 0.000000 5.397035 6.183735 6.146032 5.569428 4.035725 3.369179 3.764833 4.807090 3.412078 5.720408 3.792537 3.282800 2.732362 1.753957 4.701976 3.104705 2.765926 3.236966 4.419049 5.121327 5.516266 4.550385 0.000000 5.115868 5.785413 6.052804 5.171288 3.845056 3.307644 3.404976 4.775499 2.444098 5.912770 3.214734 2.528082 2.967874 2.120404 4.044130 3.189296 1.792178 2.356409 4.298670 5.026263 5.808558 4.876713 0.981910 0.000000 5.543048 6.200616 6.264111 5.937115 4.089955 3.583943 3.727787 5.691043 3.810688 5.919421 3.607430 3.276364 3.204212 2.267893 4.551756 3.781885 3.188741 3.807006 5.248425 5.873121 5.804492 4.859550 0.965344 1.546731 0.000000 3.740037 4.986636 3.519313 2.939831 4.258484 3.810292 5.071409 3.291209 6.968180 2.994116 6.395728 6.308185 3.745279 4.665223 6.711529 3.226471 6.190498 5.410679 2.732027 1.773723 2.831428 3.055818 6.281641 6.207156 6.872078 0.000000 3.570070 4.900379 3.118380 3.139730 3.918410 3.414653 4.829219 3.545489 7.103592 2.133367 6.243122 6.240186 3.289285 4.262408 6.650375 2.974855 6.253504 5.585848 2.988459 2.144955 1.863731 2.200597 5.972696 6.028515 6.481884 0.980788 0.000000 2.958149 4.121298 2.937115 2.021186 3.672482 3.411608 4.431546 3.693105 6.493536 2.982767 5.727212 5.689704 3.703614 4.590452 5.946095 3.269223 5.721765 4.925736 2.944972 2.129604 3.101997 3.248186 6.137609 5.945025 6.676134 0.969370 1.530342 0.000000 3.875293 4.549515 4.970285 2.913728 3.731381 3.446067 3.633413 3.523417 3.185872 5.404806 4.012104 3.414543 3.661036 3.826476 4.194928 3.114069 2.706544 1.720910 2.770762 3.159426 5.462059 4.916300 4.412784 3.731098 5.082061 4.124200 4.538901 3.604294 0.000000 4.065699 4.982596 4.953198 3.085672 3.857823 3.336174 3.960699 2.545613 3.692939 5.030799 4.554470 3.972383 3.189375 3.444665 4.883955 2.450821 3.139153 2.220868 1.806398 2.297464 4.930829 4.375851 4.237075 3.727845 5.006971 3.538389 3.941913 3.223896 0.979605 0.000000 2.975775 3.632272 4.102361 1.979592 3.064926 2.963608 3.068454 3.908194 3.712010 4.770431 3.672853 3.299669 3.523009 3.853896 3.776872 3.119082 3.100644 2.212389 3.024327 3.148347 4.970268 4.523008 4.673016 4.048093 5.226716 3.701314 4.077624 3.015746 0.969473 1.529817 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1737,1.6248,.1034;.9563,2.9565,.4472;2.3897,1.4678,-.583;1.1988,.8173,1.2739;.0651,1.1904,-.793;-.0509,.178,-.9562;-.8527,1.6081,-.5937;.111,-3.756,.9575;-4.0927,-.0916,1.258;2.6301,-.1979,-1.6646;-2.2428,2.1787,-.3561;-2.7276,1.4404,.0866;-.2904,-1.275,-1.3163;-1.2443,-1.319,-1.5688;-2.1826,2.8856,.3001;-.1935,-1.8627,-.5331;-3.2888,-.0671,.7249;-2.5414,-.3333,1.3183;.1767,-2.7937,.933;1.1338,-2.565,1.0012;2.5255,-1.144,-1.8464;1.5599,-1.2635,-1.8839;-2.9884,-1.2695,-1.7479;-3.1954,-.8454,-.8868;-3.2266,-.6146,-2.4159;2.6795,-1.6984,.9259;2.7283,-1.5855,-.0471;2.3577,-.8381,1.2359;-1.1111,-.6955,2.2042;-.7362,-1.5205,1.8322;-.4509,-.0242,1.9733; 0.5196700 0.4153127 0.3301874 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= 1.23D-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 -1013.04338502959 -1013.04338503 1 1.009737286171e+03 -4.598747129403e+03 1.476310820106e+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. PT140.800S Fri Sep 30 00:49:16 2022 -24.65859 -24.65443 -24.65190 -19.16567 -19.13781 -19.13298 -19.13284 -19.12984 -19.12679 -19.12508 -19.12397 -19.12364 -6.87456 -1.21242 -1.16862 -1.16774 -1.06612 -1.03170 -1.03007 -1.02127 -1.01818 -1.01448 -1.00912 -1.00389 -1.00101 -0.59933 -0.58500 -0.55300 -0.55095 -0.54566 -0.53866 -0.53810 -0.53388 -0.53225 -0.53059 -0.52037 -0.51144 -0.50385 -0.44500 -0.44240 -0.43498 -0.43327 -0.42779 -0.41187 -0.40952 -0.40402 -0.40255 -0.40047 -0.39101 -0.38526 -0.38059 -0.37459 -0.37107 -0.33910 -0.33643 -0.33412 -0.33175 -0.32581 -0.32465 -0.32288 -0.32075 -0.00495 0.01978 0.02435 0.03159 0.05542 0.06051 0.06664 0.08309 0.08624 0.10493 0.11342 0.11823 0.12628 0.12858 0.13243 0.13516 0.14199 0.15258 0.16071 0.16391 0.16691 0.17190 0.17893 0.18280 0.18579 0.19334 0.20290 0.20479 0.21207 0.21655 0.21727 0.21874 0.22293 0.23221 0.23812 0.24263 0.24537 0.24835 0.25597 0.25708 0.26193 0.26539 0.26938 0.27334 0.27729 0.27992 0.28608 0.28839 0.29376 0.29805 0.30500 0.30614 0.30901 0.31208 0.32213 0.32991 0.34334 0.35610 0.35854 0.37676 0.38385 0.39222 0.41199 0.42590 0.42774 0.43851 0.45129 0.47459 0.48598 0.48879 0.49439 0.50577 0.51616 0.52556 0.53802 0.54247 0.54761 0.55961 0.56051 0.56530 0.57209 0.58057 0.59090 0.59381 0.59952 0.60550 0.62257 0.63681 0.64876 0.66697 0.67287 0.67857 0.69455 0.70967 0.72932 0.77271 0.92749 0.93799 0.94927 0.95497 0.96442 0.97681 0.98185 0.99276 1.00171 1.01758 1.02505 1.02771 1.03766 1.05066 1.05559 1.06034 1.07108 1.07198 1.08578 1.09281 1.09862 1.10412 1.10827 1.11338 1.11906 1.13436 1.15822 1.17700 1.19051 1.23306 1.25689 1.26364 1.27437 1.29690 1.30023 1.30898 1.31468 1.31729 1.32644 1.33351 1.34253 1.35121 1.35540 1.37592 1.38026 1.38345 1.39292 1.39825 1.40224 1.42244 1.42553 1.43397 1.44676 1.44998 1.47219 1.47555 1.49350 1.50380 1.50703 1.51578 1.52279 1.53334 1.54990 1.56140 1.57878 1.58329 1.59684 1.60421 1.61665 1.64915 1.65286 1.66562 1.68720 1.69256 1.70216 1.71359 1.73431 1.75400 1.77841 1.78649 1.79836 1.81241 1.83770 1.86533 1.90180 1.97014 2.01328 2.01566 2.03396 2.04680 2.05417 2.08723 2.12428 2.15999 2.16286 2.17940 2.20481 2.24032 2.28312 2.29807 2.32014 2.33285 2.34564 2.37132 2.37882 2.38908 2.41428 2.44323 2.45384 2.45656 2.56827 2.58430 2.60978 2.64770 2.66094 2.67982 2.68880 2.71517 2.71889 2.73400 2.75337 2.76166 2.79138 2.81961 2.85712 2.87691 2.90783 2.95104 3.07606 3.07816 3.08535 3.10918 3.11466 3.12031 3.12282 3.14004 3.14974 3.15540 3.15882 3.16111 3.17605 3.18661 3.19937 3.21375 3.22990 3.27059 3.29342 3.30055 3.31710 3.32836 3.33153 3.35709 3.37319 3.38180 3.47509 3.64067 3.67871 3.68387 3.70464 3.71291 3.72812 3.74746 3.75488 3.77865 3.79670 3.80000 3.81411 3.82333 3.83391 3.83925 3.88341 3.89547 3.90075 3.90338 3.92584 3.92810 3.93311 3.94112 3.95283 3.96135 3.97238 4.00857 4.08402 4.23715 4.24972 4.38415 4.63471 4.65030 4.97846 5.00980 5.01810 5.02666 5.02814 5.05214 5.05328 5.08897 5.11467 5.36220 5.38646 5.40200 5.43535 5.44686 5.45770 5.47247 5.49026 5.57674 5.64077 5.64712 5.66355 5.67043 5.68349 5.69022 5.69677 5.74635 5.79395 6.32079 6.32520 6.34981 6.40967 6.43556 6.43752 6.49502 6.61539 6.62317 14.54897 49.88125 49.88956 49.90717 49.91325 49.92271 49.93592 49.94847 49.95104 49.98987 66.82491 66.83985 66.85189 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.010748 -0.422223 -0.421966 -0.428413 -0.977804 0.582981 0.620685 0.367943 0.355630 0.300685 -0.762059 0.443136 -0.897406 0.477703 0.331719 0.436461 -0.749917 0.384481 -0.788085 0.393642 -0.638955 0.346375 -0.707416 0.400577 0.307193 -0.669714 0.362543 0.309540 -0.640327 0.375204 0.297041 -0.00000 -10.5652 -1.9859 1.1479 10.8113 -85.7524 -84.9002 -91.6306 -7.0133 -2.4941 -3.1044 1.6753 2.5276 -4.2029 -7.0133 -2.4941 -3.1044 -134.9017 -61.3942 -15.2478 -28.2769 43.8066 31.8621 -30.0229 19.6862 30.3257 -5.2799 -1885.1980 -1223.8492 -870.5791 33.5313 -102.1541 -78.2585 -55.2866 88.5679 -6.6179 -691.0174 -466.9691 -409.7715 -12.0152 -56.3648 16.5068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.043385 RMSD=5.803e-09 Dipole=1.4330033,3.998678,-0.2222164 Quadrupole=4.0636626,-2.9679027,-1.0957599,3.1631942,-4.1586078,1.6781262 PG=C01 [X(B1F3H18O9)] 0 0.7573739709 -1.8143780791 -0.1749316221 0 2.0592389465 -2.2846726684 -0.3258266001 0 -0.1835144575 -2.8060572765 -0.4998293368 0 0.5421990368 -1.3986819731 1.1680520863 0 0.5699252254 -0.662683544 -1.1021293819 0 -0.2544843032 -0.0592020762 -0.956721458 0 1.3994561649 -0.0729689331 -1.2463807158 0 -2.7652038094 1.8266805547 2.093599232 0 2.2102035123 3.6323719367 0.3120745987 0 -2.0459833516 -2.2085569561 -0.9198443255 0 2.5813698141 0.8494804092 -1.504465951 0 2.3761714869 1.6511779594 -0.9647649824 0 -1.4524456607 0.8666150377 -0.8798678898 0 -1.1504469934 1.7066220146 -1.3028755013 0 3.3731516277 0.4610689796 -1.109309945 0 -1.6710363813 1.0992564157 0.0508491421 0 1.6611487066 2.9101644077 -0.0167373765 0 1.3333392543 2.4137831215 0.7756027464 0 -2.0298430889 1.2866126781 1.7798074058 0 -2.2548635116 0.3462155276 1.9746280172 0 -2.8293588323 -1.6486969822 -0.8102003317 0 -2.5008174074 -0.7548431055 -1.0131052052 0 -0.3859419908 3.1849804879 -1.8563690817 0 0.3778190821 3.1751178118 -1.239344419 0 -0.0051521848 3.0440639376 -2.732171876 0 -2.2887295418 -1.4271258814 1.9602893905 0 -2.5909518487 -1.5528231115 1.0357311636 0 -1.3317789075 -1.571678562 1.9052570616 0 0.7292871864 1.3831549004 2.0143350936 0 -0.2471062806 1.4623852252 2.0122471018 0 0.881480361 0.4691926899 1.7290475049 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7574,-1.8144,-.1749;2.0592,-2.2847,-.3258;-.1835,-2.8061,-.4998;.5422,-1.3987,1.1681;.5699,-.6627,-1.1021;-.2545,-.0592,-.9567;1.3995,-.073,-1.2464;-2.7652,1.8267,2.0936;2.2102,3.6324,.3121;-2.046,-2.2086,-.9198;2.5814,.8495,-1.5045;2.3762,1.6512,-.9648;-1.4524,.8666,-.8799;-1.1504,1.7066,-1.3029;3.3732,.4611,-1.1093;-1.671,1.0993,.0508;1.6611,2.9102,-.0167;1.3333,2.4138,.7756;-2.0298,1.2866,1.7798;-2.2549,.3462,1.9746;-2.8294,-1.6487,-.8102;-2.5008,-.7548,-1.0131;-.3859,3.185,-1.8564;.3778,3.1751,-1.2393;-.0052,3.0441,-2.7322;-2.2887,-1.4271,1.9603;-2.591,-1.5528,1.0357;-1.3318,-1.5717,1.9053;.7293,1.3832,2.0143;-.2471,1.4624,2.0122;.8815,.4692,1.729; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF59 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1099.6795083650 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) -0.0356097386 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392408 0.000000 1.405083 2.309126 0.000000 1.422220 2.306093 2.299825 0.000000 1.490380 2.334855 2.350423 2.386668 0.000000 2.171565 3.271706 2.785498 2.635066 1.031981 0.000000 2.143077 2.484827 3.245444 2.884769 1.027956 1.679170 0.000000 5.550864 6.784696 5.903664 4.711530 5.247161 4.377753 5.666439 0.000000 5.658178 5.953245 6.916823 5.369026 4.810196 4.616519 4.100688 5.584714 0.000000 2.927300 4.148675 2.000552 3.422557 3.043999 2.798313 4.066745 5.087363 7.331385 0.000000 3.491528 3.388912 4.692210 4.044107 2.548416 3.027837 1.521329 6.518193 3.343960 5.577255 0.000000 3.905691 3.999951 5.160921 4.148977 2.938597 3.137804 2.001490 5.984825 2.362836 5.869840 0.987979 0.000000 3.545132 4.750737 3.904246 3.647486 2.545219 1.515967 3.024978 3.389184 4.741850 3.132183 4.081922 3.909099 0.000000 4.160466 5.214129 4.684455 4.314330 2.934892 2.010151 3.110007 3.762698 4.196492 4.034517 3.834291 3.543223 0.987801 0.000000 3.590684 3.143137 4.867798 4.081586 3.020091 3.667930 2.049258 7.057119 3.664689 6.043991 0.966401 1.559238 4.848041 4.695936 0.000000 3.799660 5.050526 4.215145 3.519410 3.075012 2.088982 3.533390 2.428822 4.642083 3.467630 4.534793 4.209036 0.983940 1.572411 5.215082 0.000000 4.812810 5.219228 6.025890 4.606727 3.890255 3.656550 3.237220 5.021957 0.964967 6.384335 2.703065 1.730624 3.823030 3.317791 3.181625 3.793074 0.000000 4.371796 4.880119 5.583396 3.913414 3.684200 3.411420 3.205733 4.345096 1.571212 5.971632 3.033700 2.167474 3.590948 3.315018 3.395118 3.358500 0.990786 0.000000 4.604968 5.823089 5.035436 3.768349 4.343283 3.528698 4.771412 0.964828 5.063084 4.416400 5.678100 5.203705 2.753844 3.233060 6.182303 1.775709 4.414398 3.686453 0.000000 4.285131 5.552040 4.511125 3.393934 4.296946 3.571931 4.889240 1.570471 5.787895 3.866324 5.978840 5.638213 3.010455 3.716513 6.418599 2.146823 5.086700 4.311345 0.986375 0.000000 3.646323 4.953531 2.904532 3.917064 3.551419 3.029512 4.533878 4.529284 7.385552 0.969093 5.999907 6.165275 2.868369 3.784130 6.558332 3.103927 6.448059 6.028812 3.995423 3.473469 0.000000 3.527175 4.858688 3.137009 3.798937 3.073415 2.352256 3.966296 4.047935 6.572479 1.526059 5.352001 5.438409 1.935449 2.822459 5.999267 2.293081 5.634447 5.285870 3.491378 3.193646 0.973696 0.000000 5.397035 6.183735 6.146032 5.569428 4.035725 3.369179 3.764833 4.807090 3.412078 5.720408 3.792537 3.282800 2.732362 1.753957 4.701976 3.104705 2.765926 3.236966 4.419049 5.121327 5.516266 4.550385 0.000000 5.115868 5.785413 6.052804 5.171288 3.845056 3.307644 3.404976 4.775499 2.444098 5.912770 3.214734 2.528082 2.967874 2.120404 4.044130 3.189296 1.792178 2.356409 4.298670 5.026263 5.808558 4.876713 0.981910 0.000000 5.543048 6.200616 6.264111 5.937115 4.089955 3.583943 3.727787 5.691043 3.810688 5.919421 3.607430 3.276364 3.204212 2.267893 4.551756 3.781885 3.188741 3.807006 5.248425 5.873121 5.804492 4.859550 0.965344 1.546731 0.000000 3.740037 4.986636 3.519313 2.939831 4.258484 3.810292 5.071409 3.291209 6.968180 2.994116 6.395728 6.308185 3.745279 4.665223 6.711529 3.226471 6.190498 5.410679 2.732027 1.773723 2.831428 3.055818 6.281641 6.207156 6.872078 0.000000 3.570070 4.900379 3.118380 3.139730 3.918410 3.414653 4.829219 3.545489 7.103592 2.133367 6.243122 6.240186 3.289285 4.262408 6.650375 2.974855 6.253504 5.585848 2.988459 2.144955 1.863731 2.200597 5.972696 6.028515 6.481884 0.980788 0.000000 2.958149 4.121298 2.937115 2.021186 3.672482 3.411608 4.431546 3.693105 6.493536 2.982767 5.727212 5.689704 3.703614 4.590452 5.946095 3.269223 5.721765 4.925736 2.944972 2.129604 3.101997 3.248186 6.137609 5.945025 6.676134 0.969370 1.530342 0.000000 3.875293 4.549515 4.970285 2.913728 3.731381 3.446067 3.633413 3.523417 3.185872 5.404806 4.012104 3.414543 3.661036 3.826476 4.194928 3.114069 2.706544 1.720910 2.770762 3.159426 5.462059 4.916300 4.412784 3.731098 5.082061 4.124200 4.538901 3.604294 0.000000 4.065699 4.982596 4.953198 3.085672 3.857823 3.336174 3.960699 2.545613 3.692939 5.030799 4.554470 3.972383 3.189375 3.444665 4.883955 2.450821 3.139153 2.220868 1.806398 2.297464 4.930829 4.375851 4.237075 3.727845 5.006971 3.538389 3.941913 3.223896 0.979605 0.000000 2.975775 3.632272 4.102361 1.979592 3.064926 2.963608 3.068454 3.908194 3.712010 4.770431 3.672853 3.299669 3.523009 3.853896 3.776872 3.119082 3.100644 2.212389 3.024327 3.148347 4.970268 4.523008 4.673016 4.048093 5.226716 3.701314 4.077624 3.015746 0.969473 1.529817 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1737,1.6248,.1034;.9563,2.9565,.4472;2.3897,1.4678,-.583;1.1988,.8173,1.2739;.0651,1.1904,-.793;-.0509,.178,-.9562;-.8527,1.6081,-.5937;.111,-3.756,.9575;-4.0927,-.0916,1.258;2.6301,-.1979,-1.6646;-2.2428,2.1787,-.3561;-2.7276,1.4404,.0866;-.2904,-1.275,-1.3163;-1.2443,-1.319,-1.5688;-2.1826,2.8856,.3001;-.1935,-1.8627,-.5331;-3.2888,-.0671,.7249;-2.5414,-.3333,1.3183;.1767,-2.7937,.933;1.1338,-2.565,1.0012;2.5255,-1.144,-1.8464;1.5599,-1.2635,-1.8839;-2.9884,-1.2695,-1.7479;-3.1954,-.8454,-.8868;-3.2266,-.6146,-2.4159;2.6795,-1.6984,.9259;2.7283,-1.5855,-.0471;2.3577,-.8381,1.2359;-1.1111,-.6955,2.2042;-.7362,-1.5205,1.8322;-.4509,-.0242,1.9733; 0.5196700 0.4153127 0.3301874 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= 1.23D-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 -1013.04338502959 -1013.04338503 1 1.009737286171e+03 -4.598747129403e+03 1.476310820106e+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. 1 Singlet-A 7.8057 158.84 0.0299 0.000 60 62 0.35200 61 62 0.56534 -1012.75653142 2 Singlet-A 7.8394 158.15 0.0067 0.000 60 62 0.56510 61 62 -0.34204 61 63 -0.16767 3 Singlet-A 7.9138 156.67 0.1051 0.000 58 63 -0.14069 59 62 0.65040 59 63 0.12074 4 Singlet-A 7.9369 156.21 0.0630 0.000 58 62 0.64944 58 64 -0.10301 59 63 -0.13215 60 62 -0.10138 5 Singlet-A 8.0666 153.70 0.0440 0.000 57 62 0.65766 57 63 -0.17726 6 Singlet-A 8.1457 152.21 0.0573 0.000 55 62 -0.17044 56 62 0.63903 56 64 -0.12316 7 Singlet-A 8.1892 151.40 0.0677 0.000 54 62 -0.26946 54 63 0.12414 55 62 0.58112 56 62 0.17837 8 Singlet-A 8.2541 150.21 0.0676 0.000 54 62 0.60182 54 63 -0.10687 55 62 0.30160 9 Singlet-A 8.5835 144.44 0.0169 0.000 60 62 0.12195 60 63 -0.18187 61 62 -0.19743 61 63 0.61498 10 Singlet-A 8.6797 142.84 0.0171 0.000 58 63 -0.11035 59 62 -0.12628 59 63 0.21925 60 63 0.58065 61 63 0.19134 61 65 0.10868 11 Singlet-A 8.6977 142.55 0.0140 0.000 58 62 0.16664 58 63 -0.16818 59 62 -0.11668 59 63 0.53632 60 63 -0.23879 61 64 -0.16225 12 Singlet-A 8.7291 142.03 0.0134 0.000 58 63 0.50574 58 66 -0.10174 59 62 0.14978 59 64 0.11224 60 63 0.13476 60 64 -0.22796 61 64 -0.19690 61 65 -0.11473 13 Singlet-A 8.7941 140.99 0.0038 0.000 58 63 0.22523 59 63 0.24534 60 64 0.27014 61 64 0.49378 14 Singlet-A 8.8365 140.31 0.0004 0.000 60 64 0.55301 61 64 -0.37876 15 Singlet-A 8.8828 139.58 0.0401 0.000 55 63 0.14327 58 63 -0.29736 58 64 0.33891 59 64 0.34072 60 63 0.11234 61 65 -0.23965 16 Singlet-A 8.8961 139.37 0.0189 0.000 54 63 -0.11630 57 62 0.20610 57 63 0.60776 57 64 0.10155 57 66 -0.10154 17 Singlet-A 8.9225 138.96 0.0080 0.000 58 64 -0.44389 59 64 0.49410 18 Singlet-A 8.9372 138.73 0.0031 0.000 56 63 -0.19944 58 64 0.17424 59 63 -0.10436 59 64 0.17217 61 65 0.56836 19 Singlet-A 8.9597 138.38 0.0045 0.000 56 63 0.45024 56 64 -0.16975 57 64 0.13998 60 64 -0.12430 60 65 -0.33967 61 65 0.18369 20 Singlet-A 8.9798 138.07 0.0228 0.000 53 62 0.19923 54 62 -0.17064 54 63 -0.31540 55 63 0.37150 56 63 -0.17716 57 63 -0.10070 57 64 -0.15722 58 64 -0.13870 60 65 -0.21779 PT7201.900S Fri Sep 30 01:04:30 2022 -24.65859 -24.65443 -24.65190 -19.16567 -19.13781 -19.13298 -19.13284 -19.12984 -19.12679 -19.12508 -19.12397 -19.12364 -6.87456 -1.21242 -1.16862 -1.16774 -1.06612 -1.03170 -1.03007 -1.02127 -1.01818 -1.01448 -1.00912 -1.00389 -1.00101 -0.59933 -0.58500 -0.55300 -0.55095 -0.54566 -0.53866 -0.53810 -0.53388 -0.53225 -0.53059 -0.52037 -0.51144 -0.50385 -0.44500 -0.44240 -0.43498 -0.43327 -0.42779 -0.41187 -0.40952 -0.40402 -0.40255 -0.40047 -0.39101 -0.38526 -0.38059 -0.37459 -0.37107 -0.33910 -0.33643 -0.33412 -0.33175 -0.32581 -0.32465 -0.32288 -0.32075 -0.00495 0.01978 0.02435 0.03159 0.05542 0.06051 0.06664 0.08309 0.08624 0.10493 0.11342 0.11823 0.12628 0.12858 0.13243 0.13516 0.14199 0.15258 0.16071 0.16391 0.16691 0.17190 0.17893 0.18280 0.18579 0.19334 0.20290 0.20479 0.21207 0.21655 0.21727 0.21874 0.22293 0.23221 0.23812 0.24263 0.24537 0.24835 0.25597 0.25708 0.26193 0.26539 0.26938 0.27334 0.27729 0.27992 0.28608 0.28839 0.29376 0.29805 0.30500 0.30614 0.30901 0.31208 0.32213 0.32991 0.34334 0.35610 0.35854 0.37676 0.38385 0.39222 0.41199 0.42590 0.42774 0.43851 0.45129 0.47459 0.48598 0.48879 0.49439 0.50577 0.51616 0.52556 0.53802 0.54247 0.54761 0.55961 0.56051 0.56530 0.57209 0.58057 0.59090 0.59381 0.59952 0.60550 0.62257 0.63681 0.64876 0.66697 0.67287 0.67857 0.69455 0.70967 0.72932 0.77271 0.92749 0.93799 0.94927 0.95497 0.96442 0.97681 0.98185 0.99276 1.00171 1.01758 1.02505 1.02771 1.03766 1.05066 1.05559 1.06034 1.07108 1.07198 1.08578 1.09281 1.09862 1.10412 1.10827 1.11338 1.11906 1.13436 1.15822 1.17700 1.19051 1.23306 1.25689 1.26364 1.27437 1.29690 1.30023 1.30898 1.31468 1.31729 1.32644 1.33351 1.34253 1.35121 1.35540 1.37592 1.38026 1.38345 1.39292 1.39825 1.40224 1.42244 1.42553 1.43397 1.44676 1.44998 1.47219 1.47555 1.49350 1.50380 1.50703 1.51578 1.52279 1.53334 1.54990 1.56140 1.57878 1.58329 1.59684 1.60421 1.61665 1.64915 1.65286 1.66562 1.68720 1.69256 1.70216 1.71359 1.73431 1.75400 1.77841 1.78649 1.79836 1.81241 1.83770 1.86533 1.90180 1.97014 2.01328 2.01566 2.03396 2.04680 2.05417 2.08723 2.12428 2.15999 2.16286 2.17940 2.20481 2.24032 2.28312 2.29807 2.32014 2.33285 2.34564 2.37132 2.37882 2.38908 2.41428 2.44323 2.45384 2.45656 2.56827 2.58430 2.60978 2.64770 2.66094 2.67982 2.68880 2.71517 2.71889 2.73400 2.75337 2.76166 2.79138 2.81961 2.85712 2.87691 2.90783 2.95104 3.07606 3.07816 3.08535 3.10918 3.11466 3.12031 3.12282 3.14004 3.14974 3.15540 3.15882 3.16111 3.17605 3.18661 3.19937 3.21375 3.22990 3.27059 3.29342 3.30055 3.31710 3.32836 3.33153 3.35709 3.37319 3.38180 3.47509 3.64067 3.67871 3.68387 3.70464 3.71291 3.72812 3.74746 3.75488 3.77865 3.79670 3.80000 3.81411 3.82333 3.83391 3.83925 3.88341 3.89547 3.90075 3.90338 3.92584 3.92810 3.93311 3.94112 3.95283 3.96135 3.97238 4.00857 4.08402 4.23715 4.24972 4.38415 4.63471 4.65030 4.97846 5.00980 5.01810 5.02666 5.02814 5.05214 5.05328 5.08897 5.11467 5.36220 5.38646 5.40200 5.43535 5.44686 5.45770 5.47247 5.49026 5.57674 5.64077 5.64712 5.66355 5.67043 5.68349 5.69022 5.69677 5.74635 5.79395 6.32079 6.32520 6.34981 6.40967 6.43556 6.43752 6.49502 6.61539 6.62317 14.54897 49.88125 49.88956 49.90717 49.91325 49.92271 49.93592 49.94847 49.95104 49.98987 66.82491 66.83985 66.85189 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.010748 -0.422223 -0.421966 -0.428413 -0.977804 0.582981 0.620685 0.367943 0.355630 0.300685 -0.762059 0.443136 -0.897406 0.477703 0.331719 0.436461 -0.749917 0.384481 -0.788085 0.393642 -0.638955 0.346375 -0.707416 0.400577 0.307193 -0.669714 0.362543 0.309540 -0.640327 0.375204 0.297041 -0.00000 -10.5652 -1.9859 1.1479 10.8113 -85.7524 -84.9002 -91.6306 -7.0133 -2.4941 -3.1044 1.6753 2.5276 -4.2029 -7.0133 -2.4941 -3.1044 -134.9017 -61.3942 -15.2478 -28.2769 43.8066 31.8621 -30.0229 19.6862 30.3257 -5.2799 -1885.1980 -1223.8492 -870.5791 33.5313 -102.1541 -78.2585 -55.2866 88.5679 -6.6179 -691.0174 -466.9691 -409.7715 -12.0152 -56.3648 16.5068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.043385 RMSD=5.803e-09 PG=C01 [X(B1F3H18O9)] 0 0.7573739709 -1.8143780791 -0.1749316221 0 2.0592389465 -2.2846726684 -0.3258266001 0 -0.1835144575 -2.8060572765 -0.4998293368 0 0.5421990368 -1.3986819731 1.1680520863 0 0.5699252254 -0.662683544 -1.1021293819 0 -0.2544843032 -0.0592020762 -0.956721458 0 1.3994561649 -0.0729689331 -1.2463807158 0 -2.7652038094 1.8266805547 2.093599232 0 2.2102035123 3.6323719367 0.3120745987 0 -2.0459833516 -2.2085569561 -0.9198443255 0 2.5813698141 0.8494804092 -1.504465951 0 2.3761714869 1.6511779594 -0.9647649824 0 -1.4524456607 0.8666150377 -0.8798678898 0 -1.1504469934 1.7066220146 -1.3028755013 0 3.3731516277 0.4610689796 -1.109309945 0 -1.6710363813 1.0992564157 0.0508491421 0 1.6611487066 2.9101644077 -0.0167373765 0 1.3333392543 2.4137831215 0.7756027464 0 -2.0298430889 1.2866126781 1.7798074058 0 -2.2548635116 0.3462155276 1.9746280172 0 -2.8293588323 -1.6486969822 -0.8102003317 0 -2.5008174074 -0.7548431055 -1.0131052052 0 -0.3859419908 3.1849804879 -1.8563690817 0 0.3778190821 3.1751178118 -1.239344419 0 -0.0051521848 3.0440639376 -2.732171876 0 -2.2887295418 -1.4271258814 1.9602893905 0 -2.5909518487 -1.5528231115 1.0357311636 0 -1.3317789075 -1.571678562 1.9052570616 0 0.7292871864 1.3831549004 2.0143350936 0 -0.2471062806 1.4623852252 2.0122471018 0 0.881480361 0.4691926899 1.7290475049 Gaussian 16 30-Sep-2022 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7574,-1.8144,-.1749;2.0592,-2.2847,-.3258;-.1835,-2.8061,-.4998;.5422,-1.3987,1.1681;.5699,-.6627,-1.1021;-.2545,-.0592,-.9567;1.3995,-.073,-1.2464;-2.7652,1.8267,2.0936;2.2102,3.6324,.3121;-2.046,-2.2086,-.9198;2.5814,.8495,-1.5045;2.3762,1.6512,-.9648;-1.4524,.8666,-.8799;-1.1504,1.7066,-1.3029;3.3732,.4611,-1.1093;-1.671,1.0993,.0508;1.6611,2.9102,-.0167;1.3333,2.4138,.7756;-2.0298,1.2866,1.7798;-2.2549,.3462,1.9746;-2.8294,-1.6487,-.8102;-2.5008,-.7548,-1.0131;-.3859,3.185,-1.8564;.3778,3.1751,-1.2393;-.0052,3.0441,-2.7322;-2.2887,-1.4271,1.9603;-2.591,-1.5528,1.0357;-1.3318,-1.5717,1.9053;.7293,1.3832,2.0143;-.2471,1.4624,2.0122;.8815,.4692,1.729; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CO #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 9Agua-BF3 CONF59 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1099.6795083650 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) -0.0356097386 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.392408 0.000000 1.405083 2.309126 0.000000 1.422220 2.306093 2.299825 0.000000 1.490380 2.334855 2.350423 2.386668 0.000000 2.171565 3.271706 2.785498 2.635066 1.031981 0.000000 2.143077 2.484827 3.245444 2.884769 1.027956 1.679170 0.000000 5.550864 6.784696 5.903664 4.711530 5.247161 4.377753 5.666439 0.000000 5.658178 5.953245 6.916823 5.369026 4.810196 4.616519 4.100688 5.584714 0.000000 2.927300 4.148675 2.000552 3.422557 3.043999 2.798313 4.066745 5.087363 7.331385 0.000000 3.491528 3.388912 4.692210 4.044107 2.548416 3.027837 1.521329 6.518193 3.343960 5.577255 0.000000 3.905691 3.999951 5.160921 4.148977 2.938597 3.137804 2.001490 5.984825 2.362836 5.869840 0.987979 0.000000 3.545132 4.750737 3.904246 3.647486 2.545219 1.515967 3.024978 3.389184 4.741850 3.132183 4.081922 3.909099 0.000000 4.160466 5.214129 4.684455 4.314330 2.934892 2.010151 3.110007 3.762698 4.196492 4.034517 3.834291 3.543223 0.987801 0.000000 3.590684 3.143137 4.867798 4.081586 3.020091 3.667930 2.049258 7.057119 3.664689 6.043991 0.966401 1.559238 4.848041 4.695936 0.000000 3.799660 5.050526 4.215145 3.519410 3.075012 2.088982 3.533390 2.428822 4.642083 3.467630 4.534793 4.209036 0.983940 1.572411 5.215082 0.000000 4.812810 5.219228 6.025890 4.606727 3.890255 3.656550 3.237220 5.021957 0.964967 6.384335 2.703065 1.730624 3.823030 3.317791 3.181625 3.793074 0.000000 4.371796 4.880119 5.583396 3.913414 3.684200 3.411420 3.205733 4.345096 1.571212 5.971632 3.033700 2.167474 3.590948 3.315018 3.395118 3.358500 0.990786 0.000000 4.604968 5.823089 5.035436 3.768349 4.343283 3.528698 4.771412 0.964828 5.063084 4.416400 5.678100 5.203705 2.753844 3.233060 6.182303 1.775709 4.414398 3.686453 0.000000 4.285131 5.552040 4.511125 3.393934 4.296946 3.571931 4.889240 1.570471 5.787895 3.866324 5.978840 5.638213 3.010455 3.716513 6.418599 2.146823 5.086700 4.311345 0.986375 0.000000 3.646323 4.953531 2.904532 3.917064 3.551419 3.029512 4.533878 4.529284 7.385552 0.969093 5.999907 6.165275 2.868369 3.784130 6.558332 3.103927 6.448059 6.028812 3.995423 3.473469 0.000000 3.527175 4.858688 3.137009 3.798937 3.073415 2.352256 3.966296 4.047935 6.572479 1.526059 5.352001 5.438409 1.935449 2.822459 5.999267 2.293081 5.634447 5.285870 3.491378 3.193646 0.973696 0.000000 5.397035 6.183735 6.146032 5.569428 4.035725 3.369179 3.764833 4.807090 3.412078 5.720408 3.792537 3.282800 2.732362 1.753957 4.701976 3.104705 2.765926 3.236966 4.419049 5.121327 5.516266 4.550385 0.000000 5.115868 5.785413 6.052804 5.171288 3.845056 3.307644 3.404976 4.775499 2.444098 5.912770 3.214734 2.528082 2.967874 2.120404 4.044130 3.189296 1.792178 2.356409 4.298670 5.026263 5.808558 4.876713 0.981910 0.000000 5.543048 6.200616 6.264111 5.937115 4.089955 3.583943 3.727787 5.691043 3.810688 5.919421 3.607430 3.276364 3.204212 2.267893 4.551756 3.781885 3.188741 3.807006 5.248425 5.873121 5.804492 4.859550 0.965344 1.546731 0.000000 3.740037 4.986636 3.519313 2.939831 4.258484 3.810292 5.071409 3.291209 6.968180 2.994116 6.395728 6.308185 3.745279 4.665223 6.711529 3.226471 6.190498 5.410679 2.732027 1.773723 2.831428 3.055818 6.281641 6.207156 6.872078 0.000000 3.570070 4.900379 3.118380 3.139730 3.918410 3.414653 4.829219 3.545489 7.103592 2.133367 6.243122 6.240186 3.289285 4.262408 6.650375 2.974855 6.253504 5.585848 2.988459 2.144955 1.863731 2.200597 5.972696 6.028515 6.481884 0.980788 0.000000 2.958149 4.121298 2.937115 2.021186 3.672482 3.411608 4.431546 3.693105 6.493536 2.982767 5.727212 5.689704 3.703614 4.590452 5.946095 3.269223 5.721765 4.925736 2.944972 2.129604 3.101997 3.248186 6.137609 5.945025 6.676134 0.969370 1.530342 0.000000 3.875293 4.549515 4.970285 2.913728 3.731381 3.446067 3.633413 3.523417 3.185872 5.404806 4.012104 3.414543 3.661036 3.826476 4.194928 3.114069 2.706544 1.720910 2.770762 3.159426 5.462059 4.916300 4.412784 3.731098 5.082061 4.124200 4.538901 3.604294 0.000000 4.065699 4.982596 4.953198 3.085672 3.857823 3.336174 3.960699 2.545613 3.692939 5.030799 4.554470 3.972383 3.189375 3.444665 4.883955 2.450821 3.139153 2.220868 1.806398 2.297464 4.930829 4.375851 4.237075 3.727845 5.006971 3.538389 3.941913 3.223896 0.979605 0.000000 2.975775 3.632272 4.102361 1.979592 3.064926 2.963608 3.068454 3.908194 3.712010 4.770431 3.672853 3.299669 3.523009 3.853896 3.776872 3.119082 3.100644 2.212389 3.024327 3.148347 4.970268 4.523008 4.673016 4.048093 5.226716 3.701314 4.077624 3.015746 0.969473 1.529817 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;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1737,1.6248,.1034;.9563,2.9565,.4472;2.3897,1.4678,-.583;1.1988,.8173,1.2739;.0651,1.1904,-.793;-.0509,.178,-.9562;-.8527,1.6081,-.5937;.111,-3.756,.9575;-4.0927,-.0916,1.258;2.6301,-.1979,-1.6646;-2.2428,2.1787,-.3561;-2.7276,1.4404,.0866;-.2904,-1.275,-1.3163;-1.2443,-1.319,-1.5688;-2.1826,2.8856,.3001;-.1935,-1.8627,-.5331;-3.2888,-.0671,.7249;-2.5414,-.3333,1.3183;.1767,-2.7937,.933;1.1338,-2.565,1.0012;2.5255,-1.144,-1.8464;1.5599,-1.2635,-1.8839;-2.9884,-1.2695,-1.7479;-3.1954,-.8454,-.8868;-3.2266,-.6146,-2.4159;2.6795,-1.6984,.9259;2.7283,-1.5855,-.0471;2.3577,-.8381,1.2359;-1.1111,-.6955,2.2042;-.7362,-1.5205,1.8322;-.4509,-.0242,1.9733; 0.5196700 0.4153127 0.3301874 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= 3.37D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 747 747 747 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.05039655946 -1013.08962058754 -0.039224028078 -1013.08979687118 -0.000176283642 -1013.08995417522 -0.000157304034 -1013.08996425382 -0.000010078608 -1013.08996516213 -0.000000908306 -1013.08996519550 -0.000000033367 -1013.08996520641 -0.000000010914 -1013.08996520638 0.000000000032 -1013.08996520655 -0.000000000174 -1013.08996521 10 1.009609565205e+03 -4.599114861803e+03 1.476759693296e+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. PT3551.200S Fri Sep 30 01:12:23 2022 -24.65639 -24.65230 -24.64978 -19.16347 -19.13746 -19.13267 -19.13247 -19.12935 -19.12664 -19.12488 -19.12382 -19.12330 -6.86390 -1.20838 -1.16543 -1.16432 -1.06375 -1.03066 -1.02903 -1.02020 -1.01700 -1.01332 -1.00792 -1.00288 -0.99982 -0.59571 -0.58265 -0.55166 -0.54963 -0.54306 -0.53744 -0.53700 -0.53260 -0.53072 -0.52940 -0.51869 -0.50874 -0.50095 -0.44450 -0.44166 -0.43430 -0.43241 -0.42669 -0.41132 -0.40941 -0.40344 -0.40197 -0.39965 -0.39093 -0.38495 -0.37974 -0.37431 -0.37063 -0.33898 -0.33641 -0.33427 -0.33192 -0.32606 -0.32479 -0.32306 -0.32092 -0.00555 0.01905 0.02364 0.03066 0.05390 0.05912 0.06485 0.08130 0.08476 0.10220 0.11199 0.11620 0.12455 0.12717 0.13015 0.13352 0.14031 0.14936 0.15856 0.16143 0.16432 0.16741 0.17689 0.18029 0.18175 0.18868 0.19789 0.20099 0.20602 0.21030 0.21327 0.21421 0.22054 0.22705 0.23019 0.23659 0.24071 0.24525 0.24921 0.25176 0.25636 0.25906 0.26194 0.26668 0.27329 0.27435 0.27687 0.28376 0.28794 0.29151 0.29280 0.30006 0.30164 0.30423 0.30789 0.31484 0.33295 0.33989 0.34960 0.36787 0.37258 0.38603 0.39296 0.40483 0.40611 0.41556 0.42521 0.43610 0.44842 0.45261 0.46203 0.47416 0.47900 0.49286 0.50235 0.50665 0.50968 0.51643 0.52626 0.52875 0.53245 0.53649 0.54406 0.54860 0.55598 0.56194 0.56857 0.57398 0.58069 0.59380 0.60236 0.60795 0.61180 0.62360 0.62912 0.63856 0.64515 0.65303 0.66227 0.66704 0.67830 0.68094 0.69984 0.70395 0.71005 0.71683 0.72760 0.73877 0.75478 0.75758 0.76612 0.77984 0.78738 0.79647 0.80080 0.81013 0.82243 0.83338 0.84131 0.84600 0.86225 0.86817 0.87774 0.88118 0.88841 0.90205 0.90769 0.91166 0.92142 0.92614 0.94330 0.94627 0.95486 0.96357 0.96858 0.97086 0.98192 0.98966 0.99503 1.00075 1.00176 1.00709 1.01812 1.02202 1.03096 1.03515 1.03959 1.04655 1.04870 1.06336 1.06978 1.07479 1.08477 1.09095 1.09790 1.10660 1.10798 1.11147 1.12096 1.12475 1.13463 1.13992 1.15079 1.16160 1.16559 1.16799 1.17914 1.19225 1.20546 1.21401 1.21803 1.21961 1.22216 1.24596 1.25028 1.25122 1.26458 1.27045 1.27199 1.27849 1.29119 1.29536 1.30783 1.31451 1.32491 1.33852 1.34266 1.34604 1.35058 1.35732 1.36040 1.37769 1.38881 1.39239 1.40557 1.41438 1.41915 1.42660 1.43357 1.43892 1.45025 1.45109 1.45934 1.46610 1.47819 1.48781 1.50139 1.50617 1.51950 1.53086 1.53532 1.54371 1.55244 1.56436 1.56719 1.57948 1.58615 1.60020 1.61365 1.62053 1.62800 1.64500 1.64777 1.66176 1.67106 1.69194 1.70469 1.71273 1.72170 1.73457 1.74224 1.74858 1.76585 1.78036 1.80036 1.80695 1.85239 1.85987 1.87158 1.89783 1.91006 1.92469 1.94693 1.98159 1.99788 2.01812 2.05565 2.07247 2.07620 2.10262 2.11163 2.12708 2.12924 2.15453 2.17162 2.18979 2.19774 2.21257 2.26321 2.28770 2.29599 2.29833 2.30909 2.31831 2.35237 2.36671 2.40045 2.42588 2.52864 2.57028 2.62293 2.63767 2.70492 2.71845 2.72934 2.73422 2.75266 2.75746 2.77926 2.78408 2.79945 2.80719 2.82166 2.83654 2.87227 2.88130 2.89110 2.90591 2.96728 3.00064 3.05806 3.06100 3.08195 3.10335 3.13477 3.17395 3.17981 3.19000 3.19521 3.22694 3.24687 3.26173 3.28006 3.29887 3.29942 3.30645 3.32006 3.32816 3.34433 3.35142 3.35688 3.37867 3.38390 3.39511 3.40256 3.41127 3.42193 3.43666 3.43999 3.44511 3.45237 3.46951 3.47759 3.48341 3.49260 3.49604 3.50876 3.51510 3.53304 3.54436 3.55806 3.56956 3.58233 3.59823 3.61750 3.62451 3.63345 3.67078 3.68482 3.74384 3.78083 3.83553 3.84320 3.86192 3.87690 3.89149 3.93304 3.97011 3.99400 4.03180 4.03783 4.03947 4.08748 4.10003 4.11159 4.12204 4.13607 4.13916 4.17390 4.17759 4.19701 4.20653 4.21589 4.22486 4.24503 4.26176 4.27553 4.31436 4.32561 4.33571 4.33805 4.35308 4.36937 4.38879 4.41393 4.42887 4.48179 4.62930 4.64272 4.64522 4.64856 4.64876 4.65773 4.66608 4.67114 4.68624 4.69693 4.70827 4.72181 4.73924 4.75194 4.78082 4.78759 4.81296 4.81709 4.82351 4.83723 4.85258 4.87185 4.87514 4.87840 4.89311 4.90690 4.91212 4.93114 4.95167 4.97023 4.98642 5.00701 5.03325 5.03939 5.04635 5.05700 5.06549 5.08270 5.10331 5.13179 5.14073 5.15323 5.16967 5.17832 5.18929 5.20726 5.22274 5.22548 5.23563 5.25391 5.25888 5.27416 5.28460 5.29250 5.30223 5.30833 5.32007 5.32723 5.32999 5.33670 5.34716 5.35030 5.36073 5.37207 5.39208 5.40252 5.41038 5.42262 5.42575 5.43192 5.44474 5.44948 5.46221 5.46605 5.48484 5.49138 5.49447 5.51616 5.54024 5.55515 5.56072 5.58368 5.58723 5.59535 5.59934 5.61043 5.61231 5.62971 5.63326 5.65678 5.66352 5.68424 5.70435 5.71441 5.73344 5.73770 5.75309 5.76104 5.78243 5.80112 5.80970 5.82169 5.82904 5.85343 5.89358 5.92071 5.93452 5.95185 5.98966 6.09397 6.41403 6.44735 6.50389 6.50781 6.56271 6.62260 6.64154 6.64381 6.64742 6.66759 6.67939 6.71361 6.73464 6.74774 6.75839 6.76331 6.86224 6.90143 6.90877 6.93194 6.94982 6.95123 6.97435 6.98076 6.99352 6.99807 7.01009 7.03184 7.03411 7.04444 7.05302 7.07866 7.08560 7.09536 7.11186 7.13043 7.15291 7.15861 7.17202 7.22054 7.35271 7.37287 7.40517 7.44219 7.45903 7.65789 8.03814 8.05187 14.36730 14.37046 14.37457 14.37712 14.38567 14.39353 14.39700 14.39914 14.40227 14.41368 14.42420 14.42585 14.42854 14.43779 14.44346 14.44851 14.45372 14.45838 14.46518 14.46657 14.48915 14.49857 14.50765 14.51295 14.51996 14.55200 14.62057 14.67126 14.67595 14.67815 14.68498 14.69834 14.70369 14.70594 14.71825 14.77669 14.93856 15.04370 15.05152 15.06392 15.06924 15.08503 15.09012 15.09381 15.10020 16.00264 19.33944 19.34296 19.35847 19.37262 19.37819 19.38856 19.41125 19.41796 19.45170 19.47528 19.49200 19.55152 19.58280 19.61516 19.62216 50.01793 50.02860 50.04160 50.04746 50.05372 50.06405 50.08594 50.10888 50.12900 66.97814 67.07187 67.07989 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.253210 -0.450881 -0.449051 -0.448986 -1.254761 0.749856 0.691638 0.319503 0.313370 0.313272 -0.826435 0.502683 -0.948757 0.499587 0.297995 0.465777 -0.776906 0.463694 -0.770881 0.441156 -0.666444 0.333443 -0.763088 0.458215 0.284099 -0.735920 0.398533 0.313462 -0.733265 0.399926 0.325956 -0.00000 -10.4231 -2.1563 1.0675 10.6972 -84.6835 -83.8720 -90.5549 -7.0928 -2.3962 -3.0406 1.6866 2.4981 -4.1847 -7.0928 -2.3962 -3.0406 -131.3679 -61.5659 -14.8216 -27.8411 41.0161 30.9205 -29.6452 18.5310 29.0078 -4.9552 -1872.0680 -1217.4498 -862.7171 29.6264 -101.5633 -77.6465 -54.7215 86.4601 -5.4396 -680.9866 -460.8261 -405.1304 -11.1448 -53.6015 15.4765 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF59water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0899652 RMSD=2.130e-09 Dipole=1.341553,3.9830777,-0.2182687 Quadrupole=4.1003385,-3.0232061,-1.0771324,3.1702167,-4.162866,1.5834157 PG=C01 [X(B1F3H18O9)] 0 0.7573739709 -1.8143780791 -0.1749316221 0 2.0592389465 -2.2846726684 -0.3258266001 0 -0.1835144575 -2.8060572765 -0.4998293368 0 0.5421990368 -1.3986819731 1.1680520863 0 0.5699252254 -0.662683544 -1.1021293819 0 -0.2544843032 -0.0592020762 -0.956721458 0 1.3994561649 -0.0729689331 -1.2463807158 0 -2.7652038094 1.8266805547 2.093599232 0 2.2102035123 3.6323719367 0.3120745987 0 -2.0459833516 -2.2085569561 -0.9198443255 0 2.5813698141 0.8494804092 -1.504465951 0 2.3761714869 1.6511779594 -0.9647649824 0 -1.4524456607 0.8666150377 -0.8798678898 0 -1.1504469934 1.7066220146 -1.3028755013 0 3.3731516277 0.4610689796 -1.109309945 0 -1.6710363813 1.0992564157 0.0508491421 0 1.6611487066 2.9101644077 -0.0167373765 0 1.3333392543 2.4137831215 0.7756027464 0 -2.0298430889 1.2866126781 1.7798074058 0 -2.2548635116 0.3462155276 1.9746280172 0 -2.8293588323 -1.6486969822 -0.8102003317 0 -2.5008174074 -0.7548431055 -1.0131052052 0 -0.3859419908 3.1849804879 -1.8563690817 0 0.3778190821 3.1751178118 -1.239344419 0 -0.0051521848 3.0440639376 -2.732171876 0 -2.2887295418 -1.4271258814 1.9602893905 0 -2.5909518487 -1.5528231115 1.0357311636 0 -1.3317789075 -1.571678562 1.9052570616 0 0.7292871864 1.3831549004 2.0143350936 0 -0.2471062806 1.4623852252 2.0122471018 0 0.881480361 0.4691926899 1.7290475049