Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 9Agua-BF3 CONF252 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:-.8163,-1.9019,-.7121;-2.1235,-1.6522,-1.1188;-.6759,-1.5511,.6427;-.4985,-3.2436,-.8756;.096,-1.0979,-1.574;1.1113,-1.2721,-1.4681;-.075,-.0511,-1.6674;.9871,.891,2.3511;-3.1919,.6597,-1.1332;2.7438,-.0572,1.3251;-.2821,1.3178,-1.863;-1.1953,1.4973,-1.5558;2.5653,-1.4994,-1.3763;2.6919,-2.431,-1.1652;.3153,1.8367,-1.2647;2.9273,-1.001,-.5945;-2.8436,1.5254,-.8921;-3.4679,2.1599,-1.2605;1.3962,.0016,2.3689;.7635,-.5589,1.9066;3.5105,-.1979,.7201;3.8083,.6822,.4725;1.3533,2.7085,-.2625;2.0971,2.1088,-.1477;.9012,2.6969,.6075;-2.2891,1.2856,1.8223;-2.5437,1.4306,.891;-2.0147,.3628,1.8484;.1106,2.4188,2.1334;-.8125,2.0736,2.0396;.0982,3.0447,2.8645; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212122/Gau-31265.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212122/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF2 #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 CONF252 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 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 23 23 25 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 19 21 12 15 17 14 16 23 21 18 27 20 22 24 25 29 27 28 30 30 31 1.3916 1.4065 1.3885 1.4905 1.0356 1.0647 1.4745 1.3983 0.9791 1.7748 0.9639 1.7056 0.9867 0.98 0.992 1.7771 0.9636 0.9954 1.6858 1.6472 0.9633 1.8106 0.9635 0.9615 0.9624 0.9805 1.7409 0.9763 0.963 1.6879 0.9899 0.9625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 16 15 15 24 27 27 28 8 8 8 25 25 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 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 27 18 27 27 10 20 20 16 22 22 24 25 25 28 30 30 25 30 31 30 31 31 109.2994 110.7299 108.0092 109.3627 111.189 108.2434 116.7543 118.8625 109.3765 105.871 109.7871 106.0392 106.9899 109.2903 105.3216 103.1563 105.1748 105.0146 117.9531 102.3172 121.2241 110.5087 104.198 101.8374 106.4801 105.5439 110.5144 102.9757 103.7378 104.0759 104.0377 106.3561 101.2196 91.1906 99.9048 118.2218 113.3363 124.5925 106.6613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 11 11 13 23 17 26 5 5 19 19 11 11 13 23 17 26 6 7 8 10 12 15 16 25 27 30 6 7 8 10 12 15 16 25 27 30 13 11 29 21 17 23 21 29 26 29 13 11 29 21 17 23 21 29 26 29 8 8 1 1 1 3 3 1 1 5 8 8 1 1 1 3 3 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 181.6114 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.7047 172.109 176.6803 169.8212 180.1446 179.1351 172.3004 172.3245 173.4454 181.8561 178.5081 180.2612 185.5521 179.3421 178.9856 179.1929 176.3582 177.8556 184.2816 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 12 12 6 6 14 14 9 9 12 12 18 18 8 8 20 20 10 10 10 20 20 20 15 15 15 24 24 24 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 23 23 23 23 21 21 21 21 26 26 26 26 26 26 21 21 21 21 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 27 9 18 27 24 25 24 25 10 22 10 22 28 30 28 30 28 30 16 22 16 22 25 30 31 25 30 31 8 30 31 8 30 31 8 25 31 8 25 31 -172.4753 52.9276 67.6071 -66.9901 -52.5377 172.8652 -15.843 98.9475 -154.7094 -39.9189 32.5307 -81.5923 171.927 57.804 -32.2992 -147.3169 75.3845 -146.7725 98.2097 -39.0888 27.6054 -80.6518 141.7485 33.4913 22.1338 -92.0565 -92.1265 153.6832 34.364 138.8192 -72.058 32.3972 153.7681 -101.7766 -101.956 16.329 8.285 126.57 18.1827 131.7848 -113.3652 -88.2633 25.3388 140.1888 86.3055 -13.7958 -148.5677 -19.2316 -119.3328 105.8953 -111.3344 -17.8938 125.8001 -3.9106 89.53 -126.7761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1072.4055482970 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= 1.69D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 46 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00007 0.00055 0.00148 0.00186 0.00271 0.00324 0.00406 0.00452 0.00555 0.00701 0.00777 0.01074 0.01172 0.01553 0.01643 0.01851 0.01901 0.02144 0.02174 0.02502 0.03011 0.03460 0.03776 0.03828 0.03911 0.04002 0.04130 0.04353 0.04578 0.05106 0.05259 0.05546 0.05714 0.06184 0.06422 0.06479 0.06919 0.07059 0.07246 0.07527 0.07576 0.07629 0.08069 0.08215 0.08345 0.08636 0.08894 0.09139 0.10159 0.10660 0.11061 0.11230 0.11621 0.12018 0.12351 0.12452 0.13069 0.14658 0.15694 0.20470 0.21102 0.24930 0.26406 0.29855 0.33627 0.37528 0.41379 0.42430 0.43972 0.46747 0.47238 0.47762 0.48231 0.49170 0.50435 0.50611 0.51633 0.52285 0.54471 0.54737 0.54825 0.54845 0.54922 0.55203 0.55862 0.56758 0.67915 -9.88760068e-05 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 2.65840 2.69787 2.63218 2.80190 1.93977 1.97946 2.87691 2.76024 1.84964 3.47228 1.83426 3.30958 1.86493 1.85176 1.86826 3.43466 1.82542 1.87375 3.28359 3.22441 1.82483 3.50146 1.83246 1.82399 1.82574 1.85586 3.34464 1.84721 1.83293 3.29877 1.86671 1.82303 1.89478 1.94363 1.88654 1.90687 1.93167 1.90055 2.03223 2.03160 1.90961 1.81682 1.84821 1.86469 1.92690 1.94715 1.84615 1.70660 1.85285 1.72030 2.17028 1.69328 2.21321 1.94492 1.81564 1.79572 1.83687 1.85030 2.00626 1.83057 1.82787 1.82673 1.80067 1.92426 1.74360 1.44998 1.72065 2.18939 1.94041 2.21977 1.86885 3.18724 3.15340 2.94163 3.01953 2.85842 3.09616 3.10582 3.02797 2.84720 2.94739 3.20193 3.14040 3.14420 3.26330 3.22021 3.03105 3.13039 3.14144 3.13380 3.25591 -3.03483 0.95506 1.17549 -1.11781 -0.92090 3.06899 -0.36038 1.60442 -2.71469 -0.74989 0.78641 -1.28165 -3.12937 1.08576 -0.34533 -2.30597 1.38034 -2.24059 2.08196 -0.51492 0.43584 -1.47387 2.36076 0.45105 0.32444 -1.70121 -1.75900 2.49854 0.51471 2.28733 -1.19779 0.57482 2.53552 -1.97506 -1.83182 0.30796 0.09747 2.23725 0.37801 2.30943 -1.92718 -1.48757 0.44386 2.49043 1.68781 0.00745 -2.32917 -0.20557 -1.88593 2.06064 -2.10305 -0.65278 1.90733 -0.24768 1.20259 -2.52048 -0.00002 -0.00003 -0.00005 0.00003 -0.00003 -0.00009 -0.00000 0.00001 0.00001 -0.00000 -0.00004 0.00000 0.00006 -0.00004 0.00003 0.00001 -0.00003 -0.00009 -0.00001 0.00005 -0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00008 -0.00000 -0.00004 -0.00000 0.00002 -0.00005 -0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00000 -0.00002 -0.00003 -0.00007 0.00008 -0.00004 0.00005 -0.00002 -0.00005 -0.00004 0.00005 -0.00002 0.00003 -0.00002 -0.00005 0.00010 -0.00005 0.00019 -0.00006 -0.00001 -0.00010 0.00004 0.00005 -0.00000 0.00003 -0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00000 0.00005 0.00003 -0.00004 -0.00001 0.00006 -0.00003 -0.00003 -0.00002 -0.00005 -0.00002 0.00008 -0.00002 -0.00004 -0.00002 0.00004 0.00014 -0.00003 0.00007 -0.00004 0.00003 0.00001 -0.00007 -0.00005 -0.00001 -0.00000 -0.00003 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00004 0.00002 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1.90055 2.03219 2.03156 1.90965 1.81682 1.84833 1.86467 1.92691 1.94703 1.84612 1.70662 1.85286 1.72030 2.17021 1.69340 2.21315 1.94507 1.81563 1.79573 1.83686 1.85031 2.00628 1.83061 1.82792 1.82671 1.80066 1.92426 1.74353 1.44996 1.72066 2.18947 1.94043 2.21970 1.86885 3.18720 3.15342 2.94170 3.01948 2.85848 3.09618 3.10582 3.02788 2.84715 2.94737 3.20180 3.14053 3.14425 3.26336 3.22011 3.03110 3.13026 3.14127 3.13379 3.25584 -3.03466 0.95525 1.17566 -1.11761 -0.92073 3.06918 -0.36050 1.60432 -2.71477 -0.74994 0.78581 -1.28211 -3.13004 1.08523 -0.34524 -2.30591 1.38044 -2.24065 2.08187 -0.51496 0.43579 -1.47393 2.36078 0.45105 0.32486 -1.70084 -1.75848 2.49901 0.51482 2.28734 -1.19772 0.57480 2.53560 -1.97506 -1.83206 0.30774 0.09729 2.23709 0.37801 2.30945 -1.92709 -1.48763 0.44381 2.49045 1.68760 0.00726 -2.32937 -0.20580 -1.88614 2.06041 -2.10281 -0.65255 1.90746 -0.24748 1.20278 -2.52039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000040 0.001111 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.589307e-07 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 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 23 23 25 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 19 21 12 15 17 14 16 23 21 18 27 20 22 24 25 29 27 28 30 30 31 1.4068 1.4277 1.3929 1.4827 1.0265 1.0475 1.5224 1.4607 0.9788 1.8375 0.9707 1.7514 0.9869 0.9799 0.9886 1.8175 0.966 0.9915 1.7376 1.7063 0.9657 1.8529 0.9697 0.9652 0.9661 0.9821 1.7699 0.9775 0.9699 1.7456 0.9878 0.9647 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 10 10 10 16 15 15 24 27 27 28 8 8 8 25 25 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 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 27 18 27 27 10 20 20 16 22 22 24 25 25 28 30 30 25 30 31 30 31 31 108.563 111.3617 108.0907 109.2554 110.6767 108.8934 116.4383 116.402 109.4123 104.0961 105.8946 106.8388 110.4031 111.5633 105.7769 97.7809 106.1607 98.5659 124.3481 97.0177 126.8075 111.4355 104.0284 102.8872 105.2447 106.0146 114.9501 104.8841 104.7295 104.6641 103.1707 110.2518 99.9009 83.0775 98.586 125.4431 111.1771 127.1836 107.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 5 5 19 19 11 11 13 23 17 26 5 5 19 19 11 11 13 23 17 6 7 8 10 12 15 16 25 27 30 6 7 8 10 12 15 16 25 27 13 11 29 21 17 23 21 29 26 29 13 11 29 21 17 23 21 29 26 8 8 1 1 1 3 3 1 1 5 8 8 1 1 1 3 3 1 1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.6153 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 180.6768 168.5428 173.0064 163.7752 177.3966 177.9504 173.4897 163.1323 168.873 183.4569 179.9319 180.1496 186.9732 184.5044 173.6661 179.3581 179.9913 179.5538 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 12 12 6 6 14 14 9 9 12 12 18 18 8 8 20 20 10 10 10 20 20 20 15 15 15 24 24 24 27 27 27 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 23 23 23 23 21 21 21 21 26 26 26 26 26 26 21 21 21 21 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 27 9 18 27 24 25 24 25 10 22 10 22 28 30 28 30 28 30 16 22 16 22 25 30 31 25 30 31 8 30 31 8 30 31 8 25 31 8 25 -173.8828 54.721 67.3504 -64.0458 -52.7635 175.8403 -20.6482 91.9268 -155.5405 -42.9655 45.0582 -73.4331 -179.2995 62.2093 -19.7861 -132.1223 79.0878 -128.3765 119.2873 -29.5026 24.9718 -84.4466 135.2618 25.8435 18.5893 -97.4719 -100.7832 143.1555 29.4909 131.0541 -68.6283 32.9349 145.2744 -113.1625 -104.9556 17.6448 5.5847 128.1851 21.6582 132.3208 -110.4191 -85.2315 25.431 142.6911 96.7043 0.4267 -133.4514 -11.7782 -108.0559 118.0661 -120.4959 -37.4016 109.282 -14.1908 68.9035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0321472321 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:-.8163,-1.9019,-.7121;-2.1235,-1.6522,-1.1188;-.6759,-1.5511,.6427;-.4985,-3.2436,-.8756;.096,-1.0979,-1.574;1.1113,-1.2721,-1.4681;-.0749,-.0511,-1.6673;.9871,.891,2.3511;-3.1919,.6597,-1.1332;2.7438,-.0572,1.325;-.2821,1.3178,-1.863;-1.1953,1.4973,-1.5558;2.5653,-1.4994,-1.3763;2.6919,-2.431,-1.1652;.3153,1.8367,-1.2647;2.9273,-1.001,-.5944;-2.8436,1.5254,-.8921;-3.4679,2.1599,-1.2605;1.3962,.0016,2.369;.7635,-.5589,1.9066;3.5105,-.1979,.7201;3.8083,.6822,.4725;1.3533,2.7085,-.2625;2.0971,2.1088,-.1477;.9012,2.6969,.6075;-2.2892,1.2856,1.8223;-2.5437,1.4306,.891;-2.0147,.3628,1.8484;.1106,2.4188,2.1334;-.8125,2.0736,2.0396;.0982,3.0447,2.8645; 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3.656112 0.000000 3.726607 3.298242 3.137152 5.000407 4.214256 4.939528 3.731172 3.941223 2.216111 5.602000 3.508564 2.749472 6.202307 6.784630 3.544780 6.141120 1.852895 2.551415 4.458024 3.930756 6.358798 6.603307 4.293975 4.773871 3.759010 0.977503 0.000000 2.988985 3.024817 1.952897 4.080133 3.771521 4.325987 3.614622 2.992423 2.945514 4.624811 3.900349 3.437648 5.460998 5.904259 3.822750 5.320800 3.000162 3.839625 3.286106 2.657258 5.451984 5.865303 4.298806 4.486019 3.704006 0.969946 1.525900 0.000000 5.093799 5.517860 3.994411 6.223320 5.127442 5.268594 4.617993 1.837454 5.014885 3.824287 4.267688 4.135482 5.853999 6.526420 3.531912 5.300891 4.563911 5.327031 2.803487 3.072223 4.659091 4.619599 2.747908 3.114126 1.769906 2.717834 3.199560 2.969772 0.000000 4.604108 4.837040 3.515258 5.780934 4.835536 5.151809 4.346539 2.212234 4.241383 4.289832 4.053296 3.725223 5.965888 6.601482 3.507848 5.545367 3.813037 4.565365 3.060126 3.042134 5.152966 5.244345 3.213696 3.628038 2.317659 1.745635 2.276852 2.137825 0.987820 0.000000 6.011137 6.369157 4.866842 7.128772 6.087241 6.230146 5.555732 2.522446 5.737579 4.540529 5.106232 4.916572 6.770726 7.436959 4.352629 6.169951 5.207346 5.880834 3.492947 3.881406 5.373981 5.258600 3.442845 3.863908 2.475294 3.238127 3.760841 3.656539 0.964706 1.570395 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:1.1046,-1.6018,-.5103;2.4637,-1.3087,-.296;.5437,-.5798,-1.3344;.9441,-2.8359,-1.1358;.4284,-1.6405,.8087;-.5532,-1.9407,.8105;.5335,-.7901,1.4112;-1.6546,1.6623,-1.4075;3.1533,.3244,.6141;-3.0887,.0371,-.6456;.6874,.386,2.2637;1.4866,.8317,1.9133;-2.0008,-2.3972,.9273;-2.1482,-3.1892,.3942;-.0813,.9724,2.0573;-2.6278,-1.7146,.5751;2.9976,1.211,.9771;3.8316,1.4878,1.3775;-1.9475,.7897,-1.7404;-1.1614,.2287,-1.6525;-3.6655,-.5282,-.0785;-4.0651,.0649,.5697;-1.5405,1.831,1.6664;-2.1544,1.1507,1.3604;-1.3187,2.3465,.8605;1.6236,2.1049,-1.2963;2.1671,1.9701,-.4951;1.3023,1.2123,-1.4982;-.8169,3.1135,-.6536;.1157,2.8796,-.8802;-.9494,4.0332,-.9132; 0.4739177 0.4358716 0.3252047 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 406 406 406 406 406 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.66D-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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 3.33368780e+00 -4.41502889e-01 8.67151630e-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 0.004630274 0.005671539 -0.003666015 -0.009344291 0.003482873 -0.002747246 0.002436364 0.004639021 0.008396388 0.003392926 -0.009648975 -0.001171323 0.001398148 0.000105053 -0.000490857 -0.004417987 0.000188467 0.000186705 -0.000317499 -0.004258885 0.001015353 -0.001070524 0.002728608 -0.000207861 -0.000939018 -0.004197396 -0.000797075 -0.001167549 0.000121356 0.001855491 -0.000132565 0.002917768 -0.001600018 -0.001459613 0.000400273 0.000568237 0.001911939 0.000278615 -0.001361682 0.000860235 -0.002777251 0.000081672 -0.000198748 0.000217561 -0.000572963 0.000482881 -0.000022929 0.000217045 0.002011314 0.000425631 0.001446661 -0.001905198 0.002712601 -0.000816590 0.002442161 -0.001047667 0.001998295 -0.004086837 -0.003658753 -0.002667049 0.001694575 -0.001817662 -0.000177333 0.001880361 0.003273103 -0.000937501 -0.000088412 0.002013529 -0.002171797 0.003645994 -0.001720745 0.000146079 -0.001301560 -0.000123730 0.002776143 -0.000739053 0.001525998 0.002007927 -0.000914882 0.000527291 -0.003244496 0.000801037 -0.004106268 0.000448297 0.001061567 -0.000100389 -0.000580682 -0.000822887 0.000354138 0.000354516 0.000256847 0.001897226 0.001711678 0.009648975 0.002638368 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1013.04181142048 -1013.04181177447 -0.000000353991 -1013.04181177641 -0.000000001936 -1013.04181177781 -0.000000001407 -1013.04181177787 -0.000000000055 -1013.04181178 5 1.009733141958e+03 -4.574266881032e+03 1.464394672042e+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) PT42395.500S Fri Sep 30 00:38:28 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 1.012796 -0.438793 -0.448018 -0.432944 -1.006982 0.608500 0.612575 0.413068 0.314667 0.415024 -0.846503 0.404975 -0.794492 0.322943 0.460643 0.487213 -0.640515 0.351692 -0.718710 0.322361 -0.736817 0.309836 -0.673132 0.293101 0.396706 -0.671994 0.391290 0.303821 -0.797754 0.434094 0.351353 -0.00000 -24.65882 -24.65529 -24.65043 -19.16142 -19.14295 -19.13458 -19.13073 -19.12816 -19.12608 -19.12586 -19.12432 -19.12238 -6.87395 -1.21192 -1.16869 -1.16668 -1.06255 -1.03415 -1.02726 -1.02481 -1.01851 -1.01363 -1.00760 -1.00415 -1.00094 -0.59899 -0.58160 -0.55663 -0.55006 -0.54604 -0.54228 -0.53809 -0.53530 -0.53223 -0.52802 -0.52270 -0.51139 -0.50345 -0.44493 -0.43873 -0.43332 -0.43101 -0.42743 -0.42094 -0.40784 -0.40278 -0.39915 -0.39743 -0.39012 -0.38327 -0.38099 -0.37536 -0.37084 -0.33943 -0.33706 -0.33191 -0.33156 -0.32708 -0.32486 -0.32338 -0.32059 -0.00646 0.01688 0.02250 0.03216 0.05483 0.05671 0.07506 0.07956 0.08578 0.10254 0.11203 0.11477 0.12005 0.12684 0.13359 0.13791 0.14205 0.15303 0.15649 0.15920 0.16747 0.17469 0.17791 0.18110 0.18522 0.19229 0.19335 0.20115 0.20891 0.21030 0.21687 0.22156 0.22751 0.23160 0.23720 0.24144 0.24369 0.24874 0.25160 0.25547 0.25931 0.26554 0.27224 0.27509 0.27745 0.28116 0.28679 0.29243 0.29502 0.30055 0.30175 0.30399 0.30905 0.31195 0.31628 0.32193 0.33567 0.35259 0.35880 0.36608 0.37405 0.39157 0.41555 0.42550 0.43410 0.44111 0.44767 0.46457 0.46908 0.47507 0.49961 0.50451 0.51117 0.51714 0.53710 0.54074 0.54610 0.55270 0.56423 0.57095 0.57546 0.57860 0.59429 0.60076 0.60237 0.61697 0.62864 0.63750 0.65301 0.66844 0.67224 0.68576 0.69312 0.71651 0.72502 0.77651 0.93737 0.95050 0.95705 0.96207 0.96617 0.96922 0.98289 0.99353 1.00987 1.01786 1.02231 1.02458 1.03976 1.04362 1.04638 1.05648 1.06377 1.07136 1.07675 1.07810 1.08642 1.09723 1.11347 1.11923 1.12403 1.13693 1.15530 1.16272 1.17870 1.25125 1.25514 1.26482 1.26912 1.28691 1.28993 1.29466 1.30833 1.31776 1.32462 1.32819 1.32934 1.33799 1.35127 1.36116 1.36405 1.37552 1.38192 1.39001 1.39728 1.40754 1.40992 1.43005 1.43788 1.44597 1.45928 1.46925 1.47340 1.48147 1.50039 1.50271 1.51670 1.53988 1.54615 1.55483 1.58090 1.59732 1.60141 1.61060 1.62215 1.64495 1.65528 1.67867 1.68311 1.68821 1.70718 1.71665 1.73542 1.75365 1.75836 1.78175 1.80580 1.83034 1.84316 1.86962 1.89092 1.98192 2.01442 2.02254 2.03442 2.04311 2.05991 2.09294 2.10657 2.11802 2.16730 2.18898 2.20453 2.21561 2.24538 2.28282 2.29804 2.32881 2.34174 2.36073 2.37168 2.39509 2.40084 2.42489 2.45149 2.48221 2.53991 2.54873 2.58072 2.59380 2.65885 2.67700 2.69170 2.70540 2.72668 2.73368 2.74379 2.76139 2.79162 2.82479 2.84238 2.85830 2.89242 2.92399 3.07664 3.08050 3.08200 3.09529 3.10436 3.11496 3.12402 3.13965 3.14064 3.14419 3.15573 3.16862 3.17218 3.18155 3.19592 3.20769 3.23223 3.27313 3.29726 3.30215 3.31104 3.32000 3.32696 3.33764 3.37169 3.37300 3.47294 3.61733 3.67763 3.68364 3.69956 3.70280 3.72470 3.73181 3.75012 3.77450 3.79757 3.80340 3.81428 3.82213 3.82934 3.83348 3.87800 3.88893 3.90133 3.90935 3.91768 3.92794 3.93586 3.93942 3.94149 3.95344 3.96289 3.97397 4.08226 4.23486 4.24982 4.39483 4.65078 4.65694 4.98527 4.99759 5.00742 5.01258 5.01605 5.02015 5.04251 5.05360 5.09145 5.35648 5.38493 5.39269 5.41563 5.43013 5.45141 5.46048 5.49050 5.58065 5.62487 5.65430 5.65989 5.66282 5.66962 5.67992 5.72286 5.73614 5.81503 6.32554 6.33025 6.35965 6.39760 6.43027 6.44958 6.51104 6.62627 6.67870 14.55176 49.88596 49.89413 49.91133 49.91351 49.92526 49.93470 49.93647 49.94868 49.97150 66.82964 66.84324 66.84596 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 1.010232 -0.433160 -0.459700 -0.404568 -0.935956 0.609347 0.582028 0.389330 0.317836 0.405862 -0.821354 0.393761 -0.777276 0.324245 0.444143 0.459993 -0.674982 0.367789 -0.726202 0.333378 -0.714499 0.305023 -0.679750 0.298731 0.395614 -0.661165 0.369058 0.296831 -0.789685 0.410446 0.364650 -0.00000 -1.10030947e-01 2.18280305e+00 1.12449673e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2797 5.5481 2.8582 6.2473 -69.8545 -78.4652 -102.4931 7.9237 5.3385 -2.7592 13.7497 5.1391 -18.8888 7.9237 5.3385 -2.7592 70.7325 58.6972 -16.8718 -35.7831 38.4660 63.0143 19.1699 -3.7474 -9.6412 13.7551 -1564.7731 -1333.5203 -958.0994 39.7415 21.9971 42.1277 -88.9945 0.4520 10.1643 -563.1211 -465.9163 -470.6819 57.7123 101.5230 14.2464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1013.0418118 5.842E-9 5.724E-5 9.8908989,-3.226967,-6.6639319,-8.2432827,4.5406889,6.9231121 C01 [X(B1F3H18O9)] -0.0700659 2.454879 0.0994414 -0.000015029 -0.000108450 0.000031679 0.000006457 0.000036669 0.000025104 -0.000040192 0.000020306 -0.000034446 -0.000005247 0.000063067 -0.000006872 0.000033989 0.000188386 -0.000085327 -0.000055917 -0.000093795 0.000056283 0.000002411 -0.000099985 0.000002816 -0.000068894 -0.000033773 0.000004483 0.000033823 0.000049165 0.000040903 -0.000081617 -0.000073080 -0.000009918 -0.000007321 -0.000005306 0.000022478 0.000025494 -0.000003813 -0.000068895 0.000167967 -0.000037047 0.000023149 -0.000092594 0.000012005 -0.000003031 0.000019773 0.000035784 0.000025167 -0.000173994 -0.000042796 -0.000081268 0.000001140 -0.000034223 -0.000041381 0.000037178 0.000039562 0.000025976 0.000087342 0.000005597 -0.000081443 -0.000014565 0.000038756 0.000030181 0.000131577 0.000087474 -0.000025309 0.000014413 -0.000054133 0.000017297 -0.000043999 0.000008177 0.000033630 -0.000017258 0.000007084 0.000037721 0.000074173 0.000016664 -0.000043050 -0.000077676 0.000004812 -0.000029664 -0.000032342 -0.000007502 0.000081970 0.000044748 0.000032670 0.000004339 -0.000049407 -0.000092572 0.000032596 0.000072509 0.000023888 0.000043718 0.000023060 0.000016410 -0.000028886 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:-.8949,-1.6753,-.5908;-2.2199,-1.3998,-.9745;-.6882,-1.1665,.727;-.6382,-3.0444,-.6;.012,-1.0103,-1.5571;1.014,-1.208,-1.454;-.1275,.0187,-1.6945;1.0251,.8737,2.3906;-3.0054,.423,-1.1513;2.8411,-.0638,1.3412;-.3251,1.4508,-1.9031;-1.2419,1.6123,-1.597;2.5155,-1.4546,-1.4053;2.6985,-2.3959,-1.2885;.2751,1.9033,-1.2609;2.9345,-1.0003,-.6299;-2.9441,1.3804,-1.0038;-3.7241,1.7672,-1.4215;1.4003,-.0287,2.3362;.7566,-.5192,1.8021;3.6047,-.2346,.7398;4.007,.626,.569;1.4599,2.5425,-.1622;2.1163,1.8398,-.0688;1.0035,2.5734,.7068;-2.2001,1.1078,1.6846;-2.5516,1.3561,.8069;-1.7693,.2551,1.517;.0996,2.4522,2.2237;-.8025,2.079,2.0727;.0161,3.1268,2.9082; Gaussian 16 GINC-CIBELES2-183 LAMSABHI Optimization 9Agua-BF3 CONF252 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:-.8949,-1.6753,-.5908;-2.2199,-1.3998,-.9745;-.6882,-1.1665,.727;-.6382,-3.0444,-.6;.012,-1.0103,-1.5571;1.014,-1.208,-1.454;-.1275,.0187,-1.6945;1.0251,.8737,2.3906;-3.0054,.423,-1.1513;2.8411,-.0638,1.3412;-.3251,1.4508,-1.9031;-1.2419,1.6123,-1.597;2.5155,-1.4546,-1.4053;2.6985,-2.3959,-1.2885;.2751,1.9033,-1.2609;2.9345,-1.0003,-.6299;-2.9441,1.3804,-1.0038;-3.7241,1.7672,-1.4215;1.4003,-.0287,2.3362;.7566,-.5192,1.8021;3.6047,-.2346,.7398;4.007,.626,.569;1.4599,2.5425,-.1622;2.1163,1.8398,-.0688;1.0035,2.5734,.7068;-2.2001,1.1078,1.6846;-2.5516,1.3561,.8069;-1.7693,.2551,1.517;.0996,2.4522,2.2237;-.8025,2.079,2.0727;.0161,3.1268,2.9082; Optimization 9Agua-BF3 CONF252 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/CONF252/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 8 9 10 10 11 11 12 13 13 15 16 17 17 19 21 23 23 25 26 26 26 29 29 2 3 4 5 6 7 13 11 19 29 17 19 21 12 15 17 14 16 23 21 18 27 20 22 24 25 29 27 28 30 30 31 1.4068 1.4277 1.3929 1.4827 1.0265 1.0475 1.5224 1.4607 0.9788 1.8375 0.9707 1.7514 0.9869 0.9799 0.9886 1.8175 0.966 0.9915 1.7376 1.7063 0.9657 1.8529 0.9697 0.9652 0.9661 0.9821 1.7699 0.9775 0.9699 1.7456 0.9878 0.9647 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 10 16 15 15 24 27 27 28 8 8 8 25 25 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 21 21 21 23 23 23 26 26 26 29 29 29 29 29 29 3 4 5 4 5 5 6 7 7 12 15 15 14 16 16 12 18 27 18 27 27 10 20 20 16 22 22 24 25 25 28 30 30 25 30 31 30 31 31 108.563 111.3617 108.0907 109.2554 110.6767 108.8934 116.4383 116.402 109.4123 104.0961 105.8946 106.8388 110.4031 111.5633 105.7769 97.7809 106.1607 98.5659 124.3481 97.0177 126.8075 111.4355 104.0284 102.8872 105.2447 106.0146 114.9501 104.8841 104.7295 104.6641 103.1707 110.2518 99.9009 83.0775 98.586 125.4431 111.1771 127.1836 107.0774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 11 11 13 23 17 26 5 5 19 19 11 11 13 23 17 26 6 7 8 10 12 15 16 25 27 30 6 7 8 10 12 15 16 25 27 30 13 11 29 21 17 23 21 29 26 29 13 11 29 21 17 23 21 29 26 29 8 8 1 1 1 3 3 1 1 5 8 8 1 1 1 3 3 1 1 5 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 -2 182.6153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.6768 168.5428 173.0064 163.7752 177.3966 177.9504 173.4897 163.1323 168.873 183.4569 179.9319 180.1496 186.9732 184.5044 173.6661 179.3581 179.9913 179.5538 186.5498 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 2 2 3 3 4 4 1 1 6 6 1 1 7 7 7 7 7 15 15 15 7 7 12 12 6 6 14 14 9 9 12 12 18 18 8 8 20 20 10 10 10 20 20 20 15 15 15 24 24 24 27 27 27 28 28 28 1 1 1 1 1 1 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 11 13 13 13 13 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 26 26 26 26 26 26 5 5 5 5 5 5 11 11 11 11 13 13 13 13 17 17 17 17 17 17 23 23 23 23 21 21 21 21 26 26 26 26 26 26 21 21 21 21 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 6 7 6 7 6 7 12 15 12 15 14 16 14 16 9 18 27 9 18 27 24 25 24 25 10 22 10 22 28 30 28 30 28 30 16 22 16 22 25 30 31 25 30 31 8 30 31 8 30 31 8 25 31 8 25 31 -173.8828 54.721 67.3504 -64.0458 -52.7635 175.8403 -20.6482 91.9268 -155.5405 -42.9655 45.0582 -73.4331 -179.2995 62.2093 -19.7861 -132.1223 79.0878 -128.3765 119.2873 -29.5026 24.9718 -84.4466 135.2618 25.8435 18.5893 -97.4719 -100.7832 143.1555 29.4909 131.0541 -68.6283 32.9349 145.2744 -113.1625 -104.9556 17.6448 5.5847 128.1851 21.6582 132.3208 -110.4191 -85.2315 25.431 142.6911 96.7043 0.4267 -133.4514 -11.7782 -108.0559 118.0661 -120.4959 -37.4016 109.282 -14.1908 68.9035 -144.4128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00022 0.00078 0.00123 0.00153 0.00175 0.00214 0.00260 0.00308 0.00356 0.00409 0.00447 0.00491 0.00505 0.00550 0.00607 0.00683 0.00746 0.00832 0.00858 0.00932 0.00942 0.01020 0.01043 0.01097 0.01165 0.01236 0.01323 0.01353 0.01402 0.01461 0.01498 0.01566 0.01667 0.01705 0.01752 0.01883 0.02041 0.02106 0.02288 0.02369 0.02396 0.02508 0.02716 0.03295 0.03347 0.03574 0.04741 0.04852 0.05420 0.05635 0.06053 0.06337 0.06634 0.06797 0.06815 0.07262 0.07845 0.09718 0.09838 0.14674 0.15814 0.19156 0.19913 0.24495 0.27384 0.29262 0.31734 0.34611 0.36307 0.39897 0.41943 0.43098 0.44308 0.44838 0.45907 0.46552 0.47606 0.48135 0.50127 0.50141 0.50534 0.52457 0.52579 0.52677 0.52861 0.53549 0.73034 Angle between NR and scaled steps= 1.89 degrees. Angle between quadratic step and forces= 75.47 degrees. 1 2 3 4 0.03562552 0.00160485 0.00000240 0.00000000 0.00128320 0.00016303 0.00016302 0.00016302 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 2.65840 2.69787 2.63218 2.80190 1.93977 1.97946 2.87691 2.76024 1.84964 3.47228 1.83426 3.30958 1.86493 1.85176 1.86826 3.43466 1.82542 1.87375 3.28359 3.22441 1.82483 3.50146 1.83246 1.82399 1.82574 1.85586 3.34464 1.84721 1.83293 3.29877 1.86671 1.82303 1.89478 1.94363 1.88654 1.90687 1.93167 1.90055 2.03223 2.03160 1.90961 1.81682 1.84821 1.86469 1.92690 1.94715 1.84615 1.70660 1.85285 1.72030 2.17028 1.69328 2.21321 1.94492 1.81564 1.79572 1.83687 1.85030 2.00626 1.83057 1.82787 1.82673 1.80067 1.92426 1.74360 1.44998 1.72065 2.18939 1.94041 2.21977 1.86885 3.18724 3.15340 2.94163 3.01953 2.85842 3.09616 3.10582 3.02797 2.84720 2.94739 3.20193 3.14040 3.14420 3.26330 3.22021 3.03105 3.13039 3.14144 3.13380 3.25591 -3.03483 0.95506 1.17549 -1.11781 -0.92090 3.06899 -0.36038 1.60442 -2.71469 -0.74989 0.78641 -1.28165 -3.12937 1.08576 -0.34533 -2.30597 1.38034 -2.24059 2.08196 -0.51492 0.43584 -1.47387 2.36076 0.45105 0.32444 -1.70121 -1.75900 2.49854 0.51471 2.28733 -1.19779 0.57482 2.53552 -1.97506 -1.83182 0.30796 0.09747 2.23725 0.37801 2.30943 -1.92718 -1.48757 0.44386 2.49043 1.68781 0.00745 -2.32917 -0.20557 -1.88593 2.06064 -2.10305 -0.65278 1.90733 -0.24768 1.20259 -2.52048 -0.00002 -0.00003 -0.00005 0.00003 -0.00003 -0.00009 -0.00000 0.00001 0.00001 -0.00000 -0.00004 0.00000 0.00006 -0.00004 0.00003 0.00001 -0.00003 -0.00009 -0.00001 0.00005 -0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00008 -0.00000 -0.00004 -0.00000 0.00002 -0.00005 -0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00000 -0.00002 -0.00003 -0.00007 0.00008 -0.00004 0.00005 -0.00002 -0.00005 -0.00004 0.00005 -0.00002 0.00003 -0.00002 -0.00005 0.00010 -0.00005 0.00019 -0.00006 -0.00001 -0.00010 0.00004 0.00005 -0.00000 0.00003 -0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00000 0.00005 0.00003 -0.00004 -0.00001 0.00006 -0.00003 -0.00003 -0.00002 -0.00005 -0.00002 0.00008 -0.00002 -0.00004 -0.00002 0.00004 0.00014 -0.00003 0.00007 -0.00004 0.00003 0.00001 -0.00007 -0.00005 -0.00001 -0.00000 -0.00003 0.00004 0.00002 0.00003 0.00000 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00002 0.00004 0.00002 0.00002 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00038 -0.00011 0.00097 0.00013 -0.00090 0.00264 0.00340 -0.00011 -0.00320 -0.00002 -0.00057 -0.00006 0.00024 0.00033 -0.00359 0.00042 -0.00106 -0.00433 0.00961 -0.00001 0.01047 -0.00004 -0.00021 -0.00007 -0.00012 0.00348 -0.00036 0.00009 0.00418 -0.00043 -0.00001 0.00008 0.00048 0.00088 0.00036 -0.00065 -0.00115 -0.00814 -0.00115 0.00660 -0.00047 0.00675 -0.00372 -0.02193 -0.01151 -0.00547 -0.00569 -0.00024 -0.00708 -0.00746 0.02283 -0.00541 0.00952 -0.00077 0.00660 -0.01135 0.00227 0.03093 -0.01282 0.00902 -0.00072 -0.00047 -0.00702 -0.00578 -0.00598 0.01000 0.00706 0.00142 -0.00841 -0.00001 -0.00120 0.00318 -0.00114 -0.00371 0.00485 0.00092 -0.00324 0.00062 -0.00806 -0.00253 -0.02472 0.00798 0.00551 0.01030 -0.01842 0.00661 -0.02937 -0.00786 -0.00421 -0.00587 0.00664 0.00652 0.00638 0.00626 0.00707 0.00695 -0.01068 -0.01266 -0.00622 -0.00820 -0.11874 -0.08393 -0.12037 -0.08555 -0.00027 0.00294 -0.00668 -0.00653 -0.00331 -0.01293 0.01178 0.01435 0.01298 0.01554 0.07610 0.06000 0.12029 0.10419 0.01359 0.00376 0.01849 0.00866 0.00356 -0.00627 -0.03972 -0.00868 -0.03307 -0.00202 0.00045 0.00032 0.01470 -0.00839 -0.00851 0.00587 -0.01080 -0.01833 -0.01291 0.00066 -0.00686 -0.00144 0.01276 0.00990 -0.00280 0.00811 0.00524 -0.00746 -0.00039 -0.00038 -0.00011 0.00096 0.00006 -0.00093 0.00257 0.00336 -0.00006 -0.00315 -0.00002 -0.00050 0.00001 0.00023 0.00028 -0.00360 0.00042 -0.00107 -0.00437 0.00961 -0.00001 0.01056 -0.00004 -0.00021 -0.00007 -0.00022 0.00338 -0.00027 0.00009 0.00422 -0.00039 -0.00001 0.00008 0.00048 0.00088 0.00036 -0.00066 -0.00115 -0.00821 -0.00084 0.00643 -0.00058 0.00679 -0.00366 -0.02228 -0.01254 -0.00581 -0.00565 -0.00028 -0.00710 -0.00751 0.02277 -0.00540 0.00955 -0.00081 0.00652 -0.01168 0.00243 0.03111 -0.01276 0.00895 -0.00073 -0.00051 -0.00697 -0.00584 -0.00605 0.01003 0.00700 0.00138 -0.00833 -0.00008 -0.00193 0.00291 -0.00119 -0.00411 0.00469 0.00097 -0.00396 0.00049 -0.00809 -0.00262 -0.02484 0.00791 0.00553 0.01024 -0.01871 0.00632 -0.02928 -0.00794 -0.00418 -0.00602 0.00665 0.00651 0.00639 0.00625 0.00708 0.00694 -0.01049 -0.01252 -0.00592 -0.00795 -0.11844 -0.08374 -0.12048 -0.08578 -0.00032 0.00284 -0.00676 -0.00646 -0.00330 -0.01290 0.01184 0.01446 0.01294 0.01556 0.07607 0.06011 0.12012 0.10416 0.01354 0.00374 0.01853 0.00873 0.00351 -0.00629 -0.03965 -0.00873 -0.03300 -0.00208 0.00036 0.00013 0.01470 -0.00840 -0.00863 0.00594 -0.01086 -0.01838 -0.01296 0.00067 -0.00684 -0.00142 0.01282 0.00988 -0.00286 0.00817 0.00524 -0.00750 2.65800 2.69749 2.63207 2.80286 1.93982 1.97853 2.87948 2.76360 1.84959 3.46914 1.83424 3.30908 1.86494 1.85199 1.86854 3.43106 1.82584 1.87269 3.27922 3.23401 1.82483 3.51202 1.83242 1.82378 1.82566 1.85564 3.34802 1.84694 1.83302 3.30299 1.86632 1.82302 1.89487 1.94411 1.88742 1.90723 1.93101 1.89940 2.02402 2.03075 1.91604 1.81624 1.85500 1.86103 1.90462 1.93460 1.84034 1.70095 1.85257 1.71320 2.16277 1.71605 2.20781 1.95447 1.81483 1.80224 1.82518 1.85273 2.03737 1.81781 1.83682 1.82600 1.80016 1.91729 1.73776 1.44393 1.73068 2.19639 1.94179 2.21144 1.86877 3.18531 3.15632 2.94044 3.01542 2.86311 3.09713 3.10186 3.02846 2.83910 2.94477 3.17709 3.14831 3.14974 3.27354 3.20149 3.03737 3.10111 3.13350 3.12963 3.24989 -3.02818 0.96157 1.18188 -1.11156 -0.91382 3.07593 -0.37087 1.59191 -2.72062 -0.75783 0.66797 -1.36539 3.03334 0.99998 -0.34565 -2.30313 1.37359 -2.24706 2.07866 -0.52782 0.44768 -1.45941 2.37370 0.46661 0.40051 -1.64110 -1.63888 2.60269 0.52825 2.29106 -1.17926 0.58355 2.53903 -1.98135 -1.87147 0.29923 0.06448 2.23518 0.37837 2.30957 -1.91248 -1.49597 0.43523 2.49637 1.67695 -0.01093 -2.34212 -0.20490 -1.89277 2.05922 -2.09024 -0.64290 1.90448 -0.23950 1.20783 -2.52798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000194 0.000040 0.241162 0.035621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.954934e-05 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.1189222450 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) -0.0336121258 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.406763 0.000000 1.427652 2.301280 0.000000 1.392892 2.312277 2.299982 0.000000 1.482700 2.339393 2.394042 2.340093 0.000000 2.146468 3.274923 2.766873 2.613682 1.026481 0.000000 2.162605 2.628483 2.753647 3.292573 1.047487 1.692816 0.000000 4.367216 5.198391 3.140872 5.202059 4.489985 4.371987 4.329897 0.000000 3.028467 1.992714 3.379926 4.234398 3.365108 4.348262 2.956501 5.384545 0.000000 4.504140 5.723802 3.748201 4.975714 4.159268 3.529920 4.246777 2.297434 6.374281 0.000000 3.437974 3.546679 3.728148 4.690693 2.508098 3.010649 1.460654 4.537841 2.967451 4.779551 0.000000 3.455665 3.227576 3.664553 4.800315 2.907238 3.614329 1.947029 4.646040 2.173322 5.302152 0.979911 0.000000 3.513208 4.755302 3.859127 3.622343 2.547121 1.522393 3.039714 4.695866 5.836988 3.095710 4.093704 4.853931 0.000000 3.730741 5.028120 4.128356 3.468166 3.034666 2.067882 3.739189 5.198713 6.363947 3.517724 4.931238 5.629164 0.965969 0.000000 3.824222 4.149481 3.781926 5.074467 2.940419 3.203609 1.975319 3.867329 3.600757 4.150232 0.988640 1.580793 4.039267 4.935232 0.000000 3.888577 5.181351 3.871965 4.116175 3.066021 2.100103 3.398184 4.034986 6.130255 2.184231 4.272461 5.020253 0.991548 1.561121 3.987633 0.000000 3.702389 2.873160 3.817248 5.005885 3.841947 4.750708 3.203870 5.247235 0.970651 6.407319 2.770040 1.817546 6.164919 6.795667 3.271599 6.353406 0.000000 4.532758 3.534463 4.737017 5.774844 4.657445 5.594872 4.008428 6.155148 1.548043 7.354423 3.447541 2.493298 7.022351 7.655028 4.004827 7.254166 0.965660 0.000000 4.067807 5.093893 2.871613 4.676707 4.248399 3.988193 4.310890 0.978789 5.637178 1.751356 4.810191 5.014424 4.156414 4.519720 4.235340 3.477860 5.658253 6.603500 0.000000 3.128894 4.164728 1.913686 3.753949 3.475566 3.338061 3.646557 1.535737 4.874731 2.182912 4.333506 4.482285 3.775706 4.104271 3.934737 3.299871 5.017647 5.974619 0.969698 0.000000 4.908375 6.182472 4.392848 5.262290 4.334101 3.531506 4.463116 3.257016 6.906686 0.986879 5.026796 5.688653 2.697391 3.099378 4.433889 1.706283 6.966751 7.898755 2.729531 3.053066 0.000000 5.537979 6.727616 5.028115 6.034528 4.812198 4.051376 4.752511 3.503026 7.223171 1.559214 5.055524 5.763203 3.232844 3.780776 4.348170 2.287463 7.166634 8.064395 3.216532 3.660153 0.965214 0.000000 4.849577 5.453681 4.377296 5.983818 4.082170 3.991631 3.352196 3.080723 5.040769 3.310658 2.721845 3.197358 4.316976 5.214417 1.737602 3.865807 4.631846 5.390821 3.585604 3.704956 3.622994 3.270350 0.000000 4.657875 5.488043 4.187569 5.632428 3.842658 3.524556 3.315744 2.858826 5.423225 2.477259 3.078380 3.696550 3.577513 4.446070 2.194336 3.008375 5.166578 5.995512 3.128564 3.303588 2.678094 2.335503 0.966138 0.000000 4.831111 5.385554 4.104726 5.996871 4.353321 4.355239 3.684063 2.392669 4.914085 3.276322 3.136387 3.357490 4.792962 5.616835 2.202610 4.276367 4.464648 5.246914 3.095731 3.290111 3.827896 3.582250 0.982078 1.542171 0.000000 3.824509 3.655056 2.893996 4.989922 4.459624 5.054093 4.110998 3.309868 3.026506 5.186972 4.062609 3.455662 6.192755 6.716534 3.928837 6.013730 2.802713 3.522113 3.831395 3.376832 6.032476 6.324909 4.343333 4.716127 3.656112 0.000000 3.726607 3.298242 3.137152 5.000407 4.214256 4.939528 3.731172 3.941223 2.216111 5.602000 3.508564 2.749472 6.202307 6.784630 3.544780 6.141120 1.852895 2.551415 4.458024 3.930756 6.358798 6.603307 4.293975 4.773871 3.759010 0.977503 0.000000 2.988985 3.024817 1.952897 4.080133 3.771521 4.325987 3.614622 2.992423 2.945514 4.624811 3.900349 3.437648 5.460998 5.904259 3.822750 5.320800 3.000162 3.839625 3.286106 2.657258 5.451984 5.865303 4.298806 4.486019 3.704006 0.969946 1.525900 0.000000 5.093799 5.517860 3.994411 6.223320 5.127442 5.268594 4.617993 1.837454 5.014885 3.824287 4.267688 4.135482 5.853999 6.526420 3.531912 5.300891 4.563911 5.327031 2.803487 3.072223 4.659091 4.619599 2.747908 3.114126 1.769906 2.717834 3.199560 2.969772 0.000000 4.604108 4.837040 3.515258 5.780934 4.835536 5.151809 4.346539 2.212234 4.241383 4.289832 4.053296 3.725223 5.965888 6.601482 3.507848 5.545367 3.813037 4.565365 3.060126 3.042134 5.152966 5.244345 3.213696 3.628038 2.317659 1.745635 2.276852 2.137825 0.987820 0.000000 6.011137 6.369157 4.866842 7.128772 6.087241 6.230146 5.555732 2.522446 5.737579 4.540529 5.106232 4.916572 6.770726 7.436959 4.352629 6.169951 5.207346 5.880834 3.492947 3.881406 5.373981 5.258600 3.442845 3.863908 2.475294 3.238127 3.760841 3.656539 0.964706 1.570395 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:1.1046,-1.6018,-.5103;2.4637,-1.3087,-.296;.5437,-.5798,-1.3344;.9441,-2.8359,-1.1358;.4284,-1.6405,.8087;-.5532,-1.9407,.8105;.5335,-.7901,1.4112;-1.6546,1.6623,-1.4075;3.1533,.3244,.6141;-3.0887,.0371,-.6456;.6874,.386,2.2637;1.4866,.8317,1.9133;-2.0008,-2.3972,.9273;-2.1482,-3.1892,.3942;-.0813,.9724,2.0573;-2.6278,-1.7146,.5751;2.9976,1.211,.9771;3.8316,1.4878,1.3775;-1.9475,.7897,-1.7404;-1.1614,.2287,-1.6525;-3.6655,-.5282,-.0785;-4.0651,.0649,.5697;-1.5405,1.831,1.6664;-2.1544,1.1507,1.3604;-1.3187,2.3465,.8605;1.6236,2.1049,-1.2963;2.1671,1.9701,-.4951;1.3023,1.2123,-1.4982;-.8169,3.1135,-.6536;.1157,2.8796,-.8802;-.9494,4.0332,-.9132; 0.4739177 0.4358716 0.3252047 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= 1.66D-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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04181177789 -1013.04181178 1 1.009733173920e+03 -4.574266879993e+03 1.464394639041e+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= 4.47D+01 9.77D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 1.76D+00 1.17D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 3.99D-02 1.68D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.13D-04 1.06D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.08D-07 2.99D-05. 64 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 3.04D-10 1.06D-06. 6 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 2.84D-13 5.51D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 3.22D-16 1.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 538 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 120.748 1.175 117.452 0.120 0.563 110.375 112.639 1.306 111.824 0.796 1.523 102.644 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10841.300S Fri Sep 30 01:01:06 2022 -24.65882 -24.65529 -24.65043 -19.16142 -19.14295 -19.13458 -19.13073 -19.12816 -19.12609 -19.12586 -19.12432 -19.12238 -6.87395 -1.21192 -1.16869 -1.16668 -1.06255 -1.03415 -1.02726 -1.02481 -1.01851 -1.01363 -1.00760 -1.00416 -1.00094 -0.59899 -0.58160 -0.55663 -0.55006 -0.54604 -0.54228 -0.53809 -0.53530 -0.53223 -0.52802 -0.52270 -0.51139 -0.50345 -0.44493 -0.43873 -0.43332 -0.43101 -0.42743 -0.42094 -0.40784 -0.40278 -0.39915 -0.39743 -0.39012 -0.38327 -0.38099 -0.37536 -0.37084 -0.33943 -0.33706 -0.33191 -0.33156 -0.32708 -0.32486 -0.32338 -0.32059 -0.00646 0.01688 0.02250 0.03216 0.05483 0.05671 0.07506 0.07956 0.08578 0.10254 0.11203 0.11477 0.12005 0.12684 0.13359 0.13791 0.14205 0.15303 0.15649 0.15920 0.16747 0.17469 0.17791 0.18110 0.18522 0.19229 0.19335 0.20115 0.20891 0.21030 0.21687 0.22156 0.22751 0.23160 0.23720 0.24144 0.24369 0.24874 0.25160 0.25547 0.25931 0.26554 0.27224 0.27509 0.27745 0.28116 0.28679 0.29243 0.29502 0.30055 0.30175 0.30399 0.30905 0.31195 0.31628 0.32193 0.33567 0.35259 0.35880 0.36608 0.37405 0.39157 0.41555 0.42550 0.43410 0.44111 0.44767 0.46457 0.46908 0.47507 0.49961 0.50451 0.51117 0.51714 0.53710 0.54074 0.54610 0.55270 0.56423 0.57095 0.57546 0.57860 0.59429 0.60076 0.60237 0.61697 0.62864 0.63750 0.65301 0.66844 0.67224 0.68576 0.69312 0.71651 0.72502 0.77651 0.93737 0.95050 0.95705 0.96207 0.96617 0.96922 0.98289 0.99353 1.00987 1.01786 1.02231 1.02458 1.03976 1.04362 1.04638 1.05648 1.06377 1.07136 1.07675 1.07810 1.08642 1.09723 1.11346 1.11923 1.12403 1.13693 1.15530 1.16272 1.17870 1.25125 1.25514 1.26482 1.26912 1.28691 1.28993 1.29466 1.30833 1.31776 1.32462 1.32819 1.32934 1.33799 1.35127 1.36116 1.36404 1.37552 1.38192 1.39001 1.39728 1.40754 1.40992 1.43005 1.43788 1.44597 1.45928 1.46925 1.47340 1.48147 1.50039 1.50271 1.51670 1.53988 1.54615 1.55483 1.58090 1.59732 1.60141 1.61060 1.62215 1.64495 1.65528 1.67867 1.68311 1.68821 1.70718 1.71665 1.73542 1.75365 1.75836 1.78175 1.80580 1.83034 1.84316 1.86962 1.89092 1.98192 2.01442 2.02254 2.03442 2.04311 2.05991 2.09294 2.10657 2.11802 2.16730 2.18898 2.20453 2.21561 2.24538 2.28282 2.29804 2.32881 2.34174 2.36073 2.37167 2.39509 2.40084 2.42489 2.45149 2.48221 2.53991 2.54873 2.58072 2.59380 2.65885 2.67700 2.69170 2.70540 2.72668 2.73368 2.74379 2.76139 2.79162 2.82479 2.84238 2.85830 2.89242 2.92399 3.07664 3.08050 3.08200 3.09529 3.10436 3.11496 3.12402 3.13965 3.14064 3.14419 3.15573 3.16862 3.17218 3.18155 3.19592 3.20769 3.23223 3.27313 3.29726 3.30215 3.31104 3.32000 3.32696 3.33764 3.37169 3.37300 3.47294 3.61733 3.67763 3.68364 3.69956 3.70280 3.72470 3.73181 3.75012 3.77450 3.79757 3.80340 3.81428 3.82213 3.82934 3.83348 3.87800 3.88893 3.90133 3.90935 3.91768 3.92794 3.93586 3.93942 3.94149 3.95344 3.96289 3.97397 4.08226 4.23486 4.24981 4.39483 4.65078 4.65694 4.98527 4.99758 5.00742 5.01258 5.01605 5.02014 5.04251 5.05359 5.09145 5.35648 5.38493 5.39269 5.41563 5.43013 5.45141 5.46048 5.49050 5.58065 5.62487 5.65430 5.65989 5.66282 5.66962 5.67992 5.72286 5.73614 5.81503 6.32554 6.33025 6.35965 6.39760 6.43027 6.44958 6.51104 6.62627 6.67870 14.55176 49.88596 49.89413 49.91133 49.91350 49.92526 49.93470 49.93647 49.94868 49.97150 66.82964 66.84324 66.84596 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 1.010232 -0.433160 -0.459700 -0.404568 -0.935957 0.609348 0.582029 0.389330 0.317836 0.405862 -0.821354 0.393761 -0.777276 0.324245 0.444143 0.459993 -0.674982 0.367789 -0.726203 0.333378 -0.714500 0.305024 -0.679750 0.298731 0.395614 -0.661164 0.369058 0.296831 -0.789686 0.410446 0.364651 -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 1.010232 -0.433160 -0.459700 -0.404568 0.255419 0.016550 0.006962 0.010643 -0.003494 -0.003614 0.014595 0.004725 -0.014589 0.00000 -1.10029809e-01 2.18280451e+00 1.12449636e+00 1.20747763e+02 1.17456024e+00 1.17452458e+02 1.19728021e-01 5.63002028e-01 1.10374671e+02 -37.9245 -0.0012 -0.0007 0.0005 3.0200 11.3770 18.9112 41.6871 48.3977 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 -31.8523 40.8254 48.0365 51.4692 59.2142 63.1555 66.5785 67.8635 94.9831 97.4245 117.8327 121.6360 132.2339 147.5690 165.6293 179.3974 185.1145 199.9106 214.9772 229.3221 232.9112 253.6788 257.8112 266.0155 272.4946 281.0698 284.4984 310.1180 329.1251 350.6779 370.1251 375.6310 387.4546 424.8942 437.9383 467.1703 473.2201 493.6454 498.2526 505.4090 512.0631 523.6522 534.8934 547.6857 605.3980 627.1228 652.9041 727.9605 740.6508 742.1165 790.2025 813.4689 827.9795 871.3787 933.0596 981.1732 1030.9520 1090.9473 1150.9940 1328.3734 1586.0053 1594.7182 1608.4138 1620.1923 1628.7104 1637.6794 1648.7913 1652.6314 1759.1789 2209.7963 2618.2502 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1013.0418118 5.122E-9 5.724E-5 0.2342544 0.2596273 -1012.7821844 -1012.7812402 -1012.8612613 9.8908953,-3.226966,-6.6639293,-8.2432804,4.5406809,6.9231186 C01 [X(B1F3H18O9)] -0.0700673 2.45488 0.0994422 2.3394299 0.0439673 -0.0447695 0.0844321 2.3563423 0.0008238 -0.0777437 -0.0043164 2.3923029 -1.2805755 0.1671044 -0.1808588 0.1694169 -0.7047643 0.0445755 -0.1734607 0.0474081 -0.6437662 -0.7214453 -0.0219536 -0.1153197 -0.0308565 -0.7912648 -0.3142102 -0.0888751 -0.3211598 -1.3401993 -0.613749 0.1120371 0.0073425 0.089267 -1.324365 -0.007154 0.0163183 0.015425 -0.5967272 -1.5623 0.0708782 0.195875 0.0721693 -1.5596683 0.2839731 0.1814881 0.2792344 -0.9493213 1.6738987 -0.2813077 0.0585225 -0.2898216 0.3955941 0.0223214 0.0809516 0.0231207 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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:-.8949,-1.6753,-.5908;-2.2199,-1.3998,-.9745;-.6882,-1.1665,.727;-.6382,-3.0444,-.6;.012,-1.0103,-1.5571;1.014,-1.208,-1.454;-.1275,.0187,-1.6945;1.0251,.8737,2.3906;-3.0054,.423,-1.1513;2.8411,-.0638,1.3412;-.3251,1.4508,-1.9031;-1.2419,1.6123,-1.597;2.5155,-1.4546,-1.4053;2.6985,-2.3959,-1.2885;.2751,1.9033,-1.2609;2.9345,-1.0003,-.6299;-2.9441,1.3804,-1.0038;-3.7241,1.7672,-1.4215;1.4003,-.0287,2.3362;.7566,-.5192,1.8021;3.6047,-.2346,.7398;4.007,.626,.569;1.4599,2.5425,-.1622;2.1163,1.8398,-.0688;1.0035,2.5734,.7068;-2.2001,1.1078,1.6846;-2.5516,1.3561,.8069;-1.7693,.2551,1.517;.0996,2.4522,2.2237;-.8025,2.079,2.0727;.0161,3.1268,2.9082; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.8949,-1.6753,-.5908;-2.2199,-1.3998,-.9745;-.6882,-1.1665,.727;-.6382,-3.0444,-.6;.012,-1.0103,-1.5571;1.014,-1.208,-1.454;-.1275,.0187,-1.6945;1.0251,.8737,2.3906;-3.0054,.423,-1.1513;2.8411,-.0638,1.3412;-.3251,1.4508,-1.9031;-1.2419,1.6123,-1.597;2.5155,-1.4546,-1.4053;2.6985,-2.3959,-1.2885;.2751,1.9033,-1.2609;2.9345,-1.0003,-.6299;-2.9441,1.3804,-1.0038;-3.7241,1.7672,-1.4215;1.4003,-.0287,2.3362;.7566,-.5192,1.8021;3.6047,-.2346,.7398;4.007,.626,.569;1.4599,2.5425,-.1622;2.1163,1.8398,-.0688;1.0035,2.5734,.7068;-2.2001,1.1078,1.6846;-2.5516,1.3561,.8069;-1.7693,.2551,1.517;.0996,2.4522,2.2237;-.8025,2.079,2.0727;.0161,3.1268,2.9082; 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=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 CONF252 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 1087.1189222450 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) -0.0336121258 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406763 0.000000 1.427652 2.301280 0.000000 1.392892 2.312277 2.299982 0.000000 1.482700 2.339393 2.394042 2.340093 0.000000 2.146468 3.274923 2.766873 2.613682 1.026481 0.000000 2.162605 2.628483 2.753647 3.292573 1.047487 1.692816 0.000000 4.367216 5.198391 3.140872 5.202059 4.489985 4.371987 4.329897 0.000000 3.028467 1.992714 3.379926 4.234398 3.365108 4.348262 2.956501 5.384545 0.000000 4.504140 5.723802 3.748201 4.975714 4.159268 3.529920 4.246777 2.297434 6.374281 0.000000 3.437974 3.546679 3.728148 4.690693 2.508098 3.010649 1.460654 4.537841 2.967451 4.779551 0.000000 3.455665 3.227576 3.664553 4.800315 2.907238 3.614329 1.947029 4.646040 2.173322 5.302152 0.979911 0.000000 3.513208 4.755302 3.859127 3.622343 2.547121 1.522393 3.039714 4.695866 5.836988 3.095710 4.093704 4.853931 0.000000 3.730741 5.028120 4.128356 3.468166 3.034666 2.067882 3.739189 5.198713 6.363947 3.517724 4.931238 5.629164 0.965969 0.000000 3.824222 4.149481 3.781926 5.074467 2.940419 3.203609 1.975319 3.867329 3.600757 4.150232 0.988640 1.580793 4.039267 4.935232 0.000000 3.888577 5.181351 3.871965 4.116175 3.066021 2.100103 3.398184 4.034986 6.130255 2.184231 4.272461 5.020253 0.991548 1.561121 3.987633 0.000000 3.702389 2.873160 3.817248 5.005885 3.841947 4.750708 3.203870 5.247235 0.970651 6.407319 2.770040 1.817546 6.164919 6.795667 3.271599 6.353406 0.000000 4.532758 3.534463 4.737017 5.774844 4.657445 5.594872 4.008428 6.155148 1.548043 7.354423 3.447541 2.493298 7.022351 7.655028 4.004827 7.254166 0.965660 0.000000 4.067807 5.093893 2.871613 4.676707 4.248399 3.988193 4.310890 0.978789 5.637178 1.751356 4.810191 5.014424 4.156414 4.519720 4.235340 3.477860 5.658253 6.603500 0.000000 3.128894 4.164728 1.913686 3.753949 3.475566 3.338061 3.646557 1.535737 4.874731 2.182912 4.333506 4.482285 3.775706 4.104271 3.934737 3.299871 5.017647 5.974619 0.969698 0.000000 4.908375 6.182472 4.392848 5.262290 4.334101 3.531506 4.463116 3.257016 6.906686 0.986879 5.026796 5.688653 2.697391 3.099378 4.433889 1.706283 6.966751 7.898755 2.729531 3.053066 0.000000 5.537979 6.727616 5.028115 6.034528 4.812198 4.051376 4.752511 3.503026 7.223171 1.559214 5.055524 5.763203 3.232844 3.780776 4.348170 2.287463 7.166634 8.064395 3.216532 3.660153 0.965214 0.000000 4.849577 5.453681 4.377296 5.983818 4.082170 3.991631 3.352196 3.080723 5.040769 3.310658 2.721845 3.197358 4.316976 5.214417 1.737602 3.865807 4.631846 5.390821 3.585604 3.704956 3.622994 3.270350 0.000000 4.657875 5.488043 4.187569 5.632428 3.842658 3.524556 3.315744 2.858826 5.423225 2.477259 3.078380 3.696550 3.577513 4.446070 2.194336 3.008375 5.166578 5.995512 3.128564 3.303588 2.678094 2.335503 0.966138 0.000000 4.831111 5.385554 4.104726 5.996871 4.353321 4.355239 3.684063 2.392669 4.914085 3.276322 3.136387 3.357490 4.792962 5.616835 2.202610 4.276367 4.464648 5.246914 3.095731 3.290111 3.827896 3.582250 0.982078 1.542171 0.000000 3.824509 3.655056 2.893996 4.989922 4.459624 5.054093 4.110998 3.309868 3.026506 5.186972 4.062609 3.455662 6.192755 6.716534 3.928837 6.013730 2.802713 3.522113 3.831395 3.376832 6.032476 6.324909 4.343333 4.716127 3.656112 0.000000 3.726607 3.298242 3.137152 5.000407 4.214256 4.939528 3.731172 3.941223 2.216111 5.602000 3.508564 2.749472 6.202307 6.784630 3.544780 6.141120 1.852895 2.551415 4.458024 3.930756 6.358798 6.603307 4.293975 4.773871 3.759010 0.977503 0.000000 2.988985 3.024817 1.952897 4.080133 3.771521 4.325987 3.614622 2.992423 2.945514 4.624811 3.900349 3.437648 5.460998 5.904259 3.822750 5.320800 3.000162 3.839625 3.286106 2.657258 5.451984 5.865303 4.298806 4.486019 3.704006 0.969946 1.525900 0.000000 5.093799 5.517860 3.994411 6.223320 5.127442 5.268594 4.617993 1.837454 5.014885 3.824287 4.267688 4.135482 5.853999 6.526420 3.531912 5.300891 4.563911 5.327031 2.803487 3.072223 4.659091 4.619599 2.747908 3.114126 1.769906 2.717834 3.199560 2.969772 0.000000 4.604108 4.837040 3.515258 5.780934 4.835536 5.151809 4.346539 2.212234 4.241383 4.289832 4.053296 3.725223 5.965888 6.601482 3.507848 5.545367 3.813037 4.565365 3.060126 3.042134 5.152966 5.244345 3.213696 3.628038 2.317659 1.745635 2.276852 2.137825 0.987820 0.000000 6.011137 6.369157 4.866842 7.128772 6.087241 6.230146 5.555732 2.522446 5.737579 4.540529 5.106232 4.916572 6.770726 7.436959 4.352629 6.169951 5.207346 5.880834 3.492947 3.881406 5.373981 5.258600 3.442845 3.863908 2.475294 3.238127 3.760841 3.656539 0.964706 1.570395 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:1.1046,-1.6018,-.5103;2.4637,-1.3087,-.296;.5437,-.5798,-1.3344;.9441,-2.8359,-1.1358;.4284,-1.6405,.8087;-.5532,-1.9407,.8105;.5335,-.7901,1.4112;-1.6546,1.6623,-1.4075;3.1533,.3244,.6141;-3.0887,.0371,-.6456;.6874,.386,2.2637;1.4866,.8317,1.9133;-2.0008,-2.3972,.9273;-2.1482,-3.1892,.3942;-.0813,.9724,2.0573;-2.6278,-1.7146,.5751;2.9976,1.211,.9771;3.8316,1.4878,1.3775;-1.9475,.7897,-1.7404;-1.1614,.2287,-1.6525;-3.6655,-.5282,-.0785;-4.0651,.0649,.5697;-1.5405,1.831,1.6664;-2.1544,1.1507,1.3604;-1.3187,2.3465,.8605;1.6236,2.1049,-1.2963;2.1671,1.9701,-.4951;1.3023,1.2123,-1.4982;-.8169,3.1135,-.6536;.1157,2.8796,-.8802;-.9494,4.0332,-.9132; 0.4739177 0.4358716 0.3252047 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= 1.66D-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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04181177790 -1013.04181178 1 1.009733128821e+03 -4.574266868341e+03 1.464394672487e+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. PT146.900S Fri Sep 30 01:01:26 2022 -24.65882 -24.65529 -24.65043 -19.16142 -19.14295 -19.13458 -19.13073 -19.12816 -19.12608 -19.12586 -19.12432 -19.12238 -6.87395 -1.21192 -1.16869 -1.16668 -1.06255 -1.03415 -1.02726 -1.02481 -1.01851 -1.01363 -1.00760 -1.00415 -1.00094 -0.59899 -0.58160 -0.55663 -0.55006 -0.54604 -0.54228 -0.53809 -0.53530 -0.53223 -0.52802 -0.52270 -0.51139 -0.50345 -0.44493 -0.43873 -0.43332 -0.43101 -0.42743 -0.42094 -0.40784 -0.40278 -0.39915 -0.39743 -0.39012 -0.38326 -0.38099 -0.37536 -0.37084 -0.33943 -0.33706 -0.33191 -0.33156 -0.32708 -0.32486 -0.32338 -0.32059 -0.00646 0.01688 0.02250 0.03216 0.05483 0.05671 0.07506 0.07956 0.08578 0.10254 0.11203 0.11477 0.12005 0.12684 0.13359 0.13791 0.14205 0.15303 0.15649 0.15920 0.16747 0.17469 0.17791 0.18110 0.18522 0.19229 0.19335 0.20115 0.20891 0.21030 0.21687 0.22156 0.22751 0.23160 0.23720 0.24144 0.24369 0.24874 0.25160 0.25547 0.25931 0.26554 0.27224 0.27509 0.27745 0.28116 0.28679 0.29243 0.29502 0.30055 0.30175 0.30399 0.30905 0.31195 0.31628 0.32193 0.33567 0.35259 0.35880 0.36608 0.37405 0.39157 0.41555 0.42550 0.43410 0.44111 0.44767 0.46457 0.46908 0.47507 0.49961 0.50451 0.51117 0.51714 0.53710 0.54074 0.54610 0.55270 0.56423 0.57095 0.57546 0.57860 0.59429 0.60076 0.60237 0.61697 0.62864 0.63750 0.65301 0.66844 0.67224 0.68576 0.69312 0.71651 0.72502 0.77651 0.93737 0.95050 0.95705 0.96207 0.96617 0.96922 0.98289 0.99353 1.00987 1.01786 1.02231 1.02458 1.03976 1.04362 1.04638 1.05648 1.06377 1.07136 1.07675 1.07810 1.08642 1.09723 1.11347 1.11923 1.12403 1.13693 1.15530 1.16272 1.17870 1.25125 1.25514 1.26482 1.26912 1.28691 1.28993 1.29466 1.30833 1.31776 1.32462 1.32819 1.32934 1.33799 1.35127 1.36116 1.36405 1.37552 1.38192 1.39001 1.39728 1.40754 1.40992 1.43005 1.43788 1.44597 1.45928 1.46925 1.47340 1.48147 1.50039 1.50271 1.51670 1.53988 1.54615 1.55483 1.58090 1.59732 1.60141 1.61060 1.62215 1.64495 1.65528 1.67867 1.68311 1.68821 1.70718 1.71665 1.73542 1.75365 1.75836 1.78175 1.80580 1.83034 1.84316 1.86962 1.89092 1.98192 2.01442 2.02254 2.03442 2.04311 2.05991 2.09294 2.10657 2.11802 2.16730 2.18898 2.20453 2.21561 2.24538 2.28282 2.29804 2.32881 2.34174 2.36073 2.37168 2.39509 2.40084 2.42489 2.45149 2.48221 2.53991 2.54873 2.58072 2.59380 2.65885 2.67700 2.69170 2.70540 2.72668 2.73368 2.74379 2.76139 2.79162 2.82479 2.84238 2.85830 2.89242 2.92399 3.07664 3.08050 3.08200 3.09529 3.10436 3.11496 3.12402 3.13965 3.14064 3.14419 3.15573 3.16862 3.17218 3.18155 3.19592 3.20769 3.23223 3.27313 3.29726 3.30215 3.31104 3.32000 3.32696 3.33764 3.37169 3.37300 3.47294 3.61733 3.67763 3.68364 3.69956 3.70280 3.72471 3.73181 3.75012 3.77450 3.79757 3.80340 3.81428 3.82213 3.82934 3.83348 3.87800 3.88893 3.90133 3.90935 3.91768 3.92794 3.93586 3.93942 3.94149 3.95344 3.96289 3.97397 4.08226 4.23486 4.24982 4.39483 4.65078 4.65694 4.98527 4.99759 5.00742 5.01258 5.01605 5.02015 5.04251 5.05360 5.09145 5.35648 5.38493 5.39269 5.41563 5.43013 5.45141 5.46048 5.49050 5.58065 5.62487 5.65430 5.65989 5.66282 5.66962 5.67992 5.72286 5.73614 5.81503 6.32554 6.33025 6.35965 6.39760 6.43027 6.44958 6.51104 6.62627 6.67871 14.55176 49.88596 49.89413 49.91133 49.91351 49.92526 49.93470 49.93647 49.94868 49.97150 66.82963 66.84324 66.84596 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 1.010232 -0.433160 -0.459700 -0.404568 -0.935956 0.609347 0.582028 0.389330 0.317836 0.405861 -0.821354 0.393761 -0.777277 0.324245 0.444143 0.459993 -0.674982 0.367789 -0.726202 0.333378 -0.714498 0.305022 -0.679749 0.298730 0.395614 -0.661165 0.369058 0.296832 -0.789685 0.410446 0.364650 -0.00000 -0.2797 5.5481 2.8582 6.2473 -69.8545 -78.4652 -102.4931 7.9237 5.3385 -2.7592 13.7498 5.1391 -18.8888 7.9237 5.3385 -2.7592 70.7325 58.6972 -16.8718 -35.7831 38.4660 63.0143 19.1699 -3.7474 -9.6411 13.7551 -1564.7734 -1333.5205 -958.0995 39.7416 21.9972 42.1277 -88.9945 0.4520 10.1643 -563.1211 -465.9164 -470.6820 57.7123 101.5230 14.2464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF252 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0418118 RMSD=7.491e-09 Dipole=-0.070065,2.4548783,0.0994409 Quadrupole=9.8909022,-3.2269674,-6.6639348,-8.2432855,4.5406929,6.9231095 PG=C01 [X(B1F3H18O9)] 0 -0.8948730845 -1.6753450374 -0.5908112555 0 -2.2199491601 -1.3998309282 -0.974540296 0 -0.6881678719 -1.1664580298 0.7269513859 0 -0.6382013299 -3.0443531414 -0.6000485386 0 0.0120186944 -1.0103068153 -1.5570783151 0 1.0140014393 -1.2079565702 -1.453985366 0 -0.1275158769 0.0187039909 -1.6945423895 0 1.0250754045 0.8736549622 2.3906263719 0 -3.0054224587 0.4229950662 -1.1513109876 0 2.8411208901 -0.0637920791 1.3411630362 0 -0.32509363 1.4508298543 -1.9030800727 0 -1.2418540286 1.6123342102 -1.5969879813 0 2.515487565 -1.4546318847 -1.405280135 0 2.6985112736 -2.3958918375 -1.2885433895 0 0.2751472966 1.903300653 -1.2609034891 0 2.934467968 -1.0003271307 -0.6298904862 0 -2.9441427485 1.3804093508 -1.0037779808 0 -3.7241430571 1.7671942379 -1.4215063704 0 1.4003418572 -0.0287003702 2.3362362177 0 0.7565905196 -0.5191917464 1.8020849992 0 3.604696565 -0.2346491497 0.7397565263 0 4.0069553333 0.6259759104 0.5690233219 0 1.4598764041 2.5424556023 -0.1621964729 0 2.116322455 1.8397640407 -0.0687843355 0 1.003465483 2.5734280512 0.7068297584 0 -2.200126212 1.1077734617 1.6845870752 0 -2.5515550885 1.3560652642 0.8068852294 0 -1.7693336262 0.2550542588 1.51700947 0 0.0995574522 2.4521920255 2.2236751393 0 -0.8025035919 2.0789962598 2.0726829314 0 0.0161009947 3.1268410537 2.9081755931 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:-.8949,-1.6753,-.5908;-2.2199,-1.3998,-.9745;-.6882,-1.1665,.727;-.6382,-3.0444,-.6;.012,-1.0103,-1.5571;1.014,-1.208,-1.454;-.1275,.0187,-1.6945;1.0251,.8737,2.3906;-3.0054,.423,-1.1513;2.8411,-.0638,1.3412;-.3251,1.4508,-1.9031;-1.2419,1.6123,-1.597;2.5155,-1.4546,-1.4053;2.6985,-2.3959,-1.2885;.2751,1.9033,-1.2609;2.9345,-1.0003,-.6299;-2.9441,1.3804,-1.0038;-3.7241,1.7672,-1.4215;1.4003,-.0287,2.3362;.7566,-.5192,1.8021;3.6047,-.2346,.7398;4.007,.626,.569;1.4599,2.5425,-.1622;2.1163,1.8398,-.0688;1.0035,2.5734,.7068;-2.2001,1.1078,1.6846;-2.5516,1.3561,.8069;-1.7693,.2551,1.517;.0996,2.4522,2.2237;-.8025,2.079,2.0727;.0161,3.1268,2.9082; 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 CONF252 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 1087.1189222450 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) -0.0336121258 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406763 0.000000 1.427652 2.301280 0.000000 1.392892 2.312277 2.299982 0.000000 1.482700 2.339393 2.394042 2.340093 0.000000 2.146468 3.274923 2.766873 2.613682 1.026481 0.000000 2.162605 2.628483 2.753647 3.292573 1.047487 1.692816 0.000000 4.367216 5.198391 3.140872 5.202059 4.489985 4.371987 4.329897 0.000000 3.028467 1.992714 3.379926 4.234398 3.365108 4.348262 2.956501 5.384545 0.000000 4.504140 5.723802 3.748201 4.975714 4.159268 3.529920 4.246777 2.297434 6.374281 0.000000 3.437974 3.546679 3.728148 4.690693 2.508098 3.010649 1.460654 4.537841 2.967451 4.779551 0.000000 3.455665 3.227576 3.664553 4.800315 2.907238 3.614329 1.947029 4.646040 2.173322 5.302152 0.979911 0.000000 3.513208 4.755302 3.859127 3.622343 2.547121 1.522393 3.039714 4.695866 5.836988 3.095710 4.093704 4.853931 0.000000 3.730741 5.028120 4.128356 3.468166 3.034666 2.067882 3.739189 5.198713 6.363947 3.517724 4.931238 5.629164 0.965969 0.000000 3.824222 4.149481 3.781926 5.074467 2.940419 3.203609 1.975319 3.867329 3.600757 4.150232 0.988640 1.580793 4.039267 4.935232 0.000000 3.888577 5.181351 3.871965 4.116175 3.066021 2.100103 3.398184 4.034986 6.130255 2.184231 4.272461 5.020253 0.991548 1.561121 3.987633 0.000000 3.702389 2.873160 3.817248 5.005885 3.841947 4.750708 3.203870 5.247235 0.970651 6.407319 2.770040 1.817546 6.164919 6.795667 3.271599 6.353406 0.000000 4.532758 3.534463 4.737017 5.774844 4.657445 5.594872 4.008428 6.155148 1.548043 7.354423 3.447541 2.493298 7.022351 7.655028 4.004827 7.254166 0.965660 0.000000 4.067807 5.093893 2.871613 4.676707 4.248399 3.988193 4.310890 0.978789 5.637178 1.751356 4.810191 5.014424 4.156414 4.519720 4.235340 3.477860 5.658253 6.603500 0.000000 3.128894 4.164728 1.913686 3.753949 3.475566 3.338061 3.646557 1.535737 4.874731 2.182912 4.333506 4.482285 3.775706 4.104271 3.934737 3.299871 5.017647 5.974619 0.969698 0.000000 4.908375 6.182472 4.392848 5.262290 4.334101 3.531506 4.463116 3.257016 6.906686 0.986879 5.026796 5.688653 2.697391 3.099378 4.433889 1.706283 6.966751 7.898755 2.729531 3.053066 0.000000 5.537979 6.727616 5.028115 6.034528 4.812198 4.051376 4.752511 3.503026 7.223171 1.559214 5.055524 5.763203 3.232844 3.780776 4.348170 2.287463 7.166634 8.064395 3.216532 3.660153 0.965214 0.000000 4.849577 5.453681 4.377296 5.983818 4.082170 3.991631 3.352196 3.080723 5.040769 3.310658 2.721845 3.197358 4.316976 5.214417 1.737602 3.865807 4.631846 5.390821 3.585604 3.704956 3.622994 3.270350 0.000000 4.657875 5.488043 4.187569 5.632428 3.842658 3.524556 3.315744 2.858826 5.423225 2.477259 3.078380 3.696550 3.577513 4.446070 2.194336 3.008375 5.166578 5.995512 3.128564 3.303588 2.678094 2.335503 0.966138 0.000000 4.831111 5.385554 4.104726 5.996871 4.353321 4.355239 3.684063 2.392669 4.914085 3.276322 3.136387 3.357490 4.792962 5.616835 2.202610 4.276367 4.464648 5.246914 3.095731 3.290111 3.827896 3.582250 0.982078 1.542171 0.000000 3.824509 3.655056 2.893996 4.989922 4.459624 5.054093 4.110998 3.309868 3.026506 5.186972 4.062609 3.455662 6.192755 6.716534 3.928837 6.013730 2.802713 3.522113 3.831395 3.376832 6.032476 6.324909 4.343333 4.716127 3.656112 0.000000 3.726607 3.298242 3.137152 5.000407 4.214256 4.939528 3.731172 3.941223 2.216111 5.602000 3.508564 2.749472 6.202307 6.784630 3.544780 6.141120 1.852895 2.551415 4.458024 3.930756 6.358798 6.603307 4.293975 4.773871 3.759010 0.977503 0.000000 2.988985 3.024817 1.952897 4.080133 3.771521 4.325987 3.614622 2.992423 2.945514 4.624811 3.900349 3.437648 5.460998 5.904259 3.822750 5.320800 3.000162 3.839625 3.286106 2.657258 5.451984 5.865303 4.298806 4.486019 3.704006 0.969946 1.525900 0.000000 5.093799 5.517860 3.994411 6.223320 5.127442 5.268594 4.617993 1.837454 5.014885 3.824287 4.267688 4.135482 5.853999 6.526420 3.531912 5.300891 4.563911 5.327031 2.803487 3.072223 4.659091 4.619599 2.747908 3.114126 1.769906 2.717834 3.199560 2.969772 0.000000 4.604108 4.837040 3.515258 5.780934 4.835536 5.151809 4.346539 2.212234 4.241383 4.289832 4.053296 3.725223 5.965888 6.601482 3.507848 5.545367 3.813037 4.565365 3.060126 3.042134 5.152966 5.244345 3.213696 3.628038 2.317659 1.745635 2.276852 2.137825 0.987820 0.000000 6.011137 6.369157 4.866842 7.128772 6.087241 6.230146 5.555732 2.522446 5.737579 4.540529 5.106232 4.916572 6.770726 7.436959 4.352629 6.169951 5.207346 5.880834 3.492947 3.881406 5.373981 5.258600 3.442845 3.863908 2.475294 3.238127 3.760841 3.656539 0.964706 1.570395 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:1.1046,-1.6018,-.5103;2.4637,-1.3087,-.296;.5437,-.5798,-1.3344;.9441,-2.8359,-1.1358;.4284,-1.6405,.8087;-.5532,-1.9407,.8105;.5335,-.7901,1.4112;-1.6546,1.6623,-1.4075;3.1533,.3244,.6141;-3.0887,.0371,-.6456;.6874,.386,2.2637;1.4866,.8317,1.9133;-2.0008,-2.3972,.9273;-2.1482,-3.1892,.3942;-.0813,.9724,2.0573;-2.6278,-1.7146,.5751;2.9976,1.211,.9771;3.8316,1.4878,1.3775;-1.9475,.7897,-1.7404;-1.1614,.2287,-1.6525;-3.6655,-.5282,-.0785;-4.0651,.0649,.5697;-1.5405,1.831,1.6664;-2.1544,1.1507,1.3604;-1.3187,2.3465,.8605;1.6236,2.1049,-1.2963;2.1671,1.9701,-.4951;1.3023,1.2123,-1.4982;-.8169,3.1135,-.6536;.1157,2.8796,-.8802;-.9494,4.0332,-.9132; 0.4739177 0.4358716 0.3252047 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= 1.66D-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= 406 405 406 406 406 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04181177790 -1013.04181178 1 1.009733128821e+03 -4.574266868341e+03 1.464394672487e+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 7.7152 160.70 0.0366 0.000 61 62 0.67547 61 63 -0.13088 -1012.75828515 2 Singlet-A 7.7906 159.15 0.0045 0.000 59 62 0.13334 59 63 -0.10722 60 62 0.65521 60 64 0.12559 3 Singlet-A 7.8391 158.16 0.0425 0.000 58 62 -0.12123 59 62 0.63960 59 64 0.10098 60 62 -0.14581 60 63 -0.12890 4 Singlet-A 7.8843 157.26 0.0643 0.000 58 62 0.64109 58 63 -0.14789 58 64 0.10404 59 62 0.13987 5 Singlet-A 8.0365 154.28 0.0228 0.000 56 62 -0.36795 57 62 0.55657 6 Singlet-A 8.0516 153.99 0.0884 0.000 56 62 0.56130 57 62 0.35859 57 64 0.10375 7 Singlet-A 8.1634 151.88 0.1120 0.000 54 63 -0.13778 55 62 0.64606 56 62 -0.11176 56 63 -0.12695 8 Singlet-A 8.2149 150.93 0.0675 0.000 54 62 0.63023 54 63 0.18872 55 63 -0.14979 9 Singlet-A 8.5664 144.73 0.0103 0.000 60 63 -0.11794 61 62 0.14154 61 63 0.65397 10 Singlet-A 8.6018 144.14 0.0027 0.000 59 62 0.15076 60 63 0.64712 61 63 0.11001 11 Singlet-A 8.6345 143.59 0.0023 0.000 59 63 0.65635 60 62 0.14356 12 Singlet-A 8.6952 142.59 0.0038 0.000 58 63 0.21901 61 63 0.13093 61 64 0.61352 13 Singlet-A 8.7292 142.03 0.0091 0.000 56 63 0.10789 58 62 0.17990 58 63 0.56443 58 64 -0.12844 61 64 -0.26534 14 Singlet-A 8.7772 141.26 0.0146 0.000 53 62 0.10799 55 62 0.11685 56 63 0.49233 57 63 -0.14007 59 64 0.13346 60 64 0.35915 15 Singlet-A 8.8147 140.66 0.0052 0.000 55 62 -0.11661 56 63 -0.34343 57 63 0.17892 59 63 0.12512 60 64 0.51566 16 Singlet-A 8.8297 140.42 0.0048 0.000 55 63 -0.15712 57 63 -0.16293 58 63 0.17338 58 64 0.46091 59 64 -0.29371 60 64 0.13338 17 Singlet-A 8.8577 139.97 0.0395 0.000 55 63 -0.12263 58 64 0.27331 59 62 -0.10384 59 64 0.55778 18 Singlet-A 8.8707 139.77 0.0102 0.000 54 62 0.16498 54 63 -0.25683 56 63 0.22126 57 63 0.50669 58 64 0.20876 19 Singlet-A 8.8894 139.47 0.0015 0.000 53 62 0.10882 54 62 0.16509 55 63 0.50684 55 64 0.10892 56 63 -0.13839 56 64 0.18296 57 63 -0.16211 57 64 -0.10372 58 63 0.11852 58 64 0.14715 20 Singlet-A 8.9327 138.80 0.0071 0.000 54 63 0.36193 56 64 0.15238 57 63 0.23458 58 64 0.18799 60 65 -0.10821 61 65 0.40594 PT7108.400S Fri Sep 30 01:17:08 2022 -24.65882 -24.65529 -24.65043 -19.16142 -19.14295 -19.13458 -19.13073 -19.12816 -19.12608 -19.12586 -19.12432 -19.12238 -6.87395 -1.21192 -1.16869 -1.16668 -1.06255 -1.03415 -1.02726 -1.02481 -1.01851 -1.01363 -1.00760 -1.00415 -1.00094 -0.59899 -0.58160 -0.55663 -0.55006 -0.54604 -0.54228 -0.53809 -0.53530 -0.53223 -0.52802 -0.52270 -0.51139 -0.50345 -0.44493 -0.43873 -0.43332 -0.43101 -0.42743 -0.42094 -0.40784 -0.40278 -0.39915 -0.39743 -0.39012 -0.38326 -0.38099 -0.37536 -0.37084 -0.33943 -0.33706 -0.33191 -0.33156 -0.32708 -0.32486 -0.32338 -0.32059 -0.00646 0.01688 0.02250 0.03216 0.05483 0.05671 0.07506 0.07956 0.08578 0.10254 0.11203 0.11477 0.12005 0.12684 0.13359 0.13791 0.14205 0.15303 0.15649 0.15920 0.16747 0.17469 0.17791 0.18110 0.18522 0.19229 0.19335 0.20115 0.20891 0.21030 0.21687 0.22156 0.22751 0.23160 0.23720 0.24144 0.24369 0.24874 0.25160 0.25547 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1.64495 1.65528 1.67867 1.68311 1.68821 1.70718 1.71665 1.73542 1.75365 1.75836 1.78175 1.80580 1.83034 1.84316 1.86962 1.89092 1.98192 2.01442 2.02254 2.03442 2.04311 2.05991 2.09294 2.10657 2.11802 2.16730 2.18898 2.20453 2.21561 2.24538 2.28282 2.29804 2.32881 2.34174 2.36073 2.37168 2.39509 2.40084 2.42489 2.45149 2.48221 2.53991 2.54873 2.58072 2.59380 2.65885 2.67700 2.69170 2.70540 2.72668 2.73368 2.74379 2.76139 2.79162 2.82479 2.84238 2.85830 2.89242 2.92399 3.07664 3.08050 3.08200 3.09529 3.10436 3.11496 3.12402 3.13965 3.14064 3.14419 3.15573 3.16862 3.17218 3.18155 3.19592 3.20769 3.23223 3.27313 3.29726 3.30215 3.31104 3.32000 3.32696 3.33764 3.37169 3.37300 3.47294 3.61733 3.67763 3.68364 3.69956 3.70280 3.72471 3.73181 3.75012 3.77450 3.79757 3.80340 3.81428 3.82213 3.82934 3.83348 3.87800 3.88893 3.90133 3.90935 3.91768 3.92794 3.93586 3.93942 3.94149 3.95344 3.96289 3.97397 4.08226 4.23486 4.24982 4.39483 4.65078 4.65694 4.98527 4.99759 5.00742 5.01258 5.01605 5.02015 5.04251 5.05360 5.09145 5.35648 5.38493 5.39269 5.41563 5.43013 5.45141 5.46048 5.49050 5.58065 5.62487 5.65430 5.65989 5.66282 5.66962 5.67992 5.72286 5.73614 5.81503 6.32554 6.33025 6.35965 6.39760 6.43027 6.44958 6.51104 6.62627 6.67871 14.55176 49.88596 49.89413 49.91133 49.91351 49.92526 49.93470 49.93647 49.94868 49.97150 66.82963 66.84324 66.84596 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 1.010232 -0.433160 -0.459700 -0.404568 -0.935956 0.609347 0.582028 0.389330 0.317836 0.405861 -0.821354 0.393761 -0.777277 0.324245 0.444143 0.459993 -0.674982 0.367789 -0.726202 0.333378 -0.714498 0.305022 -0.679749 0.298730 0.395614 -0.661165 0.369058 0.296832 -0.789685 0.410446 0.364650 0.00000 -0.2797 5.5481 2.8582 6.2473 -69.8545 -78.4652 -102.4931 7.9237 5.3385 -2.7592 13.7498 5.1391 -18.8888 7.9237 5.3385 -2.7592 70.7325 58.6972 -16.8718 -35.7831 38.4660 63.0143 19.1699 -3.7474 -9.6411 13.7551 -1564.7734 -1333.5205 -958.0995 39.7416 21.9972 42.1277 -88.9945 0.4520 10.1643 -563.1211 -465.9164 -470.6820 57.7123 101.5230 14.2464 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3 CONF252 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0418118 RMSD=7.491e-09 PG=C01 [X(B1F3H18O9)] 0 -0.8948730845 -1.6753450374 -0.5908112555 0 -2.2199491601 -1.3998309282 -0.974540296 0 -0.6881678719 -1.1664580298 0.7269513859 0 -0.6382013299 -3.0443531414 -0.6000485386 0 0.0120186944 -1.0103068153 -1.5570783151 0 1.0140014393 -1.2079565702 -1.453985366 0 -0.1275158769 0.0187039909 -1.6945423895 0 1.0250754045 0.8736549622 2.3906263719 0 -3.0054224587 0.4229950662 -1.1513109876 0 2.8411208901 -0.0637920791 1.3411630362 0 -0.32509363 1.4508298543 -1.9030800727 0 -1.2418540286 1.6123342102 -1.5969879813 0 2.515487565 -1.4546318847 -1.405280135 0 2.6985112736 -2.3958918375 -1.2885433895 0 0.2751472966 1.903300653 -1.2609034891 0 2.934467968 -1.0003271307 -0.6298904862 0 -2.9441427485 1.3804093508 -1.0037779808 0 -3.7241430571 1.7671942379 -1.4215063704 0 1.4003418572 -0.0287003702 2.3362362177 0 0.7565905196 -0.5191917464 1.8020849992 0 3.604696565 -0.2346491497 0.7397565263 0 4.0069553333 0.6259759104 0.5690233219 0 1.4598764041 2.5424556023 -0.1621964729 0 2.116322455 1.8397640407 -0.0687843355 0 1.003465483 2.5734280512 0.7068297584 0 -2.200126212 1.1077734617 1.6845870752 0 -2.5515550885 1.3560652642 0.8068852294 0 -1.7693336262 0.2550542588 1.51700947 0 0.0995574522 2.4521920255 2.2236751393 0 -0.8025035919 2.0789962598 2.0726829314 0 0.0161009947 3.1268410537 2.9081755931 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:-.8949,-1.6753,-.5908;-2.2199,-1.3998,-.9745;-.6882,-1.1665,.727;-.6382,-3.0444,-.6;.012,-1.0103,-1.5571;1.014,-1.208,-1.454;-.1275,.0187,-1.6945;1.0251,.8737,2.3906;-3.0054,.423,-1.1513;2.8411,-.0638,1.3412;-.3251,1.4508,-1.9031;-1.2419,1.6123,-1.597;2.5155,-1.4546,-1.4053;2.6985,-2.3959,-1.2885;.2751,1.9033,-1.2609;2.9345,-1.0003,-.6299;-2.9441,1.3804,-1.0038;-3.7241,1.7672,-1.4215;1.4003,-.0287,2.3362;.7566,-.5192,1.8021;3.6047,-.2346,.7398;4.007,.626,.569;1.4599,2.5425,-.1622;2.1163,1.8398,-.0688;1.0035,2.5734,.7068;-2.2001,1.1078,1.6846;-2.5516,1.3561,.8069;-1.7693,.2551,1.517;.0996,2.4522,2.2237;-.8025,2.079,2.0727;.0161,3.1268,2.9082; 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 CONF252 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 1087.1189222450 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) -0.0336121258 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.406763 0.000000 1.427652 2.301280 0.000000 1.392892 2.312277 2.299982 0.000000 1.482700 2.339393 2.394042 2.340093 0.000000 2.146468 3.274923 2.766873 2.613682 1.026481 0.000000 2.162605 2.628483 2.753647 3.292573 1.047487 1.692816 0.000000 4.367216 5.198391 3.140872 5.202059 4.489985 4.371987 4.329897 0.000000 3.028467 1.992714 3.379926 4.234398 3.365108 4.348262 2.956501 5.384545 0.000000 4.504140 5.723802 3.748201 4.975714 4.159268 3.529920 4.246777 2.297434 6.374281 0.000000 3.437974 3.546679 3.728148 4.690693 2.508098 3.010649 1.460654 4.537841 2.967451 4.779551 0.000000 3.455665 3.227576 3.664553 4.800315 2.907238 3.614329 1.947029 4.646040 2.173322 5.302152 0.979911 0.000000 3.513208 4.755302 3.859127 3.622343 2.547121 1.522393 3.039714 4.695866 5.836988 3.095710 4.093704 4.853931 0.000000 3.730741 5.028120 4.128356 3.468166 3.034666 2.067882 3.739189 5.198713 6.363947 3.517724 4.931238 5.629164 0.965969 0.000000 3.824222 4.149481 3.781926 5.074467 2.940419 3.203609 1.975319 3.867329 3.600757 4.150232 0.988640 1.580793 4.039267 4.935232 0.000000 3.888577 5.181351 3.871965 4.116175 3.066021 2.100103 3.398184 4.034986 6.130255 2.184231 4.272461 5.020253 0.991548 1.561121 3.987633 0.000000 3.702389 2.873160 3.817248 5.005885 3.841947 4.750708 3.203870 5.247235 0.970651 6.407319 2.770040 1.817546 6.164919 6.795667 3.271599 6.353406 0.000000 4.532758 3.534463 4.737017 5.774844 4.657445 5.594872 4.008428 6.155148 1.548043 7.354423 3.447541 2.493298 7.022351 7.655028 4.004827 7.254166 0.965660 0.000000 4.067807 5.093893 2.871613 4.676707 4.248399 3.988193 4.310890 0.978789 5.637178 1.751356 4.810191 5.014424 4.156414 4.519720 4.235340 3.477860 5.658253 6.603500 0.000000 3.128894 4.164728 1.913686 3.753949 3.475566 3.338061 3.646557 1.535737 4.874731 2.182912 4.333506 4.482285 3.775706 4.104271 3.934737 3.299871 5.017647 5.974619 0.969698 0.000000 4.908375 6.182472 4.392848 5.262290 4.334101 3.531506 4.463116 3.257016 6.906686 0.986879 5.026796 5.688653 2.697391 3.099378 4.433889 1.706283 6.966751 7.898755 2.729531 3.053066 0.000000 5.537979 6.727616 5.028115 6.034528 4.812198 4.051376 4.752511 3.503026 7.223171 1.559214 5.055524 5.763203 3.232844 3.780776 4.348170 2.287463 7.166634 8.064395 3.216532 3.660153 0.965214 0.000000 4.849577 5.453681 4.377296 5.983818 4.082170 3.991631 3.352196 3.080723 5.040769 3.310658 2.721845 3.197358 4.316976 5.214417 1.737602 3.865807 4.631846 5.390821 3.585604 3.704956 3.622994 3.270350 0.000000 4.657875 5.488043 4.187569 5.632428 3.842658 3.524556 3.315744 2.858826 5.423225 2.477259 3.078380 3.696550 3.577513 4.446070 2.194336 3.008375 5.166578 5.995512 3.128564 3.303588 2.678094 2.335503 0.966138 0.000000 4.831111 5.385554 4.104726 5.996871 4.353321 4.355239 3.684063 2.392669 4.914085 3.276322 3.136387 3.357490 4.792962 5.616835 2.202610 4.276367 4.464648 5.246914 3.095731 3.290111 3.827896 3.582250 0.982078 1.542171 0.000000 3.824509 3.655056 2.893996 4.989922 4.459624 5.054093 4.110998 3.309868 3.026506 5.186972 4.062609 3.455662 6.192755 6.716534 3.928837 6.013730 2.802713 3.522113 3.831395 3.376832 6.032476 6.324909 4.343333 4.716127 3.656112 0.000000 3.726607 3.298242 3.137152 5.000407 4.214256 4.939528 3.731172 3.941223 2.216111 5.602000 3.508564 2.749472 6.202307 6.784630 3.544780 6.141120 1.852895 2.551415 4.458024 3.930756 6.358798 6.603307 4.293975 4.773871 3.759010 0.977503 0.000000 2.988985 3.024817 1.952897 4.080133 3.771521 4.325987 3.614622 2.992423 2.945514 4.624811 3.900349 3.437648 5.460998 5.904259 3.822750 5.320800 3.000162 3.839625 3.286106 2.657258 5.451984 5.865303 4.298806 4.486019 3.704006 0.969946 1.525900 0.000000 5.093799 5.517860 3.994411 6.223320 5.127442 5.268594 4.617993 1.837454 5.014885 3.824287 4.267688 4.135482 5.853999 6.526420 3.531912 5.300891 4.563911 5.327031 2.803487 3.072223 4.659091 4.619599 2.747908 3.114126 1.769906 2.717834 3.199560 2.969772 0.000000 4.604108 4.837040 3.515258 5.780934 4.835536 5.151809 4.346539 2.212234 4.241383 4.289832 4.053296 3.725223 5.965888 6.601482 3.507848 5.545367 3.813037 4.565365 3.060126 3.042134 5.152966 5.244345 3.213696 3.628038 2.317659 1.745635 2.276852 2.137825 0.987820 0.000000 6.011137 6.369157 4.866842 7.128772 6.087241 6.230146 5.555732 2.522446 5.737579 4.540529 5.106232 4.916572 6.770726 7.436959 4.352629 6.169951 5.207346 5.880834 3.492947 3.881406 5.373981 5.258600 3.442845 3.863908 2.475294 3.238127 3.760841 3.656539 0.964706 1.570395 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:1.1046,-1.6018,-.5103;2.4637,-1.3087,-.296;.5437,-.5798,-1.3344;.9441,-2.8359,-1.1358;.4284,-1.6405,.8087;-.5532,-1.9407,.8105;.5335,-.7901,1.4112;-1.6546,1.6623,-1.4075;3.1533,.3244,.6141;-3.0887,.0371,-.6456;.6874,.386,2.2637;1.4866,.8317,1.9133;-2.0008,-2.3972,.9273;-2.1482,-3.1892,.3942;-.0813,.9724,2.0573;-2.6278,-1.7146,.5751;2.9976,1.211,.9771;3.8316,1.4878,1.3775;-1.9475,.7897,-1.7404;-1.1614,.2287,-1.6525;-3.6655,-.5282,-.0785;-4.0651,.0649,.5697;-1.5405,1.831,1.6664;-2.1544,1.1507,1.3604;-1.3187,2.3465,.8605;1.6236,2.1049,-1.2963;2.1671,1.9701,-.4951;1.3023,1.2123,-1.4982;-.8169,3.1135,-.6536;.1157,2.8796,-.8802;-.9494,4.0332,-.9132; 0.4739177 0.4358716 0.3252047 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 4.03D-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= 734 730 733 734 734 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.04877492634 -1013.08781259907 -0.039037672725 -1013.08798336511 -0.000170766045 -1013.08813589277 -0.000152527664 -1013.08814572021 -0.000009827438 -1013.08814664633 -0.000000926118 -1013.08814668069 -0.000000034359 -1013.08814669157 -0.000000010877 -1013.08814669162 -0.000000000055 -1013.08814669 9 1.009605848707e+03 -4.574621901921e+03 1.464830651268e+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. PT3170.500S Fri Sep 30 01:24:15 2022 -24.65682 -24.65322 -24.64843 -19.15926 -19.14261 -19.13422 -19.13044 -19.12779 -19.12581 -19.12568 -19.12420 -19.12223 -6.86337 -1.20805 -1.16566 -1.16338 -1.06028 -1.03312 -1.02626 -1.02378 -1.01736 -1.01252 -1.00651 -1.00296 -0.99987 -0.59549 -0.57934 -0.55525 -0.54739 -0.54494 -0.54109 -0.53678 -0.53414 -0.53108 -0.52690 -0.52067 -0.50880 -0.50067 -0.44430 -0.43838 -0.43242 -0.43043 -0.42643 -0.42026 -0.40742 -0.40211 -0.39885 -0.39692 -0.38979 -0.38320 -0.38030 -0.37531 -0.37036 -0.33958 -0.33706 -0.33187 -0.33176 -0.32724 -0.32511 -0.32355 -0.32082 -0.00690 0.01616 0.02182 0.03133 0.05375 0.05495 0.07359 0.07762 0.08322 0.10067 0.11054 0.11227 0.11841 0.12472 0.13207 0.13568 0.14032 0.15161 0.15400 0.15648 0.16465 0.17185 0.17498 0.17892 0.18100 0.18595 0.18961 0.19677 0.20361 0.20776 0.20995 0.21679 0.22308 0.22866 0.23050 0.23633 0.23821 0.23941 0.24619 0.24878 0.25630 0.26016 0.26668 0.26855 0.27399 0.27525 0.28047 0.28526 0.28705 0.28961 0.29227 0.29844 0.29989 0.30583 0.30902 0.31396 0.32281 0.33986 0.34330 0.35383 0.36913 0.38129 0.39607 0.40742 0.41427 0.42143 0.42534 0.42801 0.43820 0.44366 0.45401 0.46870 0.47007 0.48976 0.49392 0.50522 0.50639 0.51196 0.51734 0.52435 0.53537 0.54311 0.54937 0.55218 0.56157 0.56596 0.57433 0.58050 0.58714 0.59090 0.60211 0.61941 0.62188 0.62931 0.63184 0.63930 0.64265 0.65227 0.65704 0.66842 0.68079 0.68207 0.69213 0.70496 0.71497 0.71994 0.72126 0.72855 0.74924 0.75495 0.76528 0.77271 0.78044 0.79643 0.81221 0.81405 0.82395 0.83738 0.84159 0.84626 0.85688 0.86275 0.86308 0.86847 0.88337 0.89404 0.90789 0.90885 0.91256 0.91623 0.92414 0.93620 0.94355 0.94769 0.95558 0.96042 0.97083 0.97374 0.97838 0.98792 0.99992 1.00656 1.00986 1.01323 1.01856 1.03158 1.03481 1.04519 1.04775 1.05878 1.05974 1.07133 1.07465 1.08709 1.09034 1.09356 1.09868 1.10853 1.11641 1.13202 1.13280 1.13919 1.14256 1.15006 1.16298 1.16497 1.17343 1.18489 1.19655 1.19908 1.20747 1.21633 1.22363 1.23028 1.23689 1.23957 1.24631 1.25077 1.25924 1.27769 1.28188 1.28537 1.29903 1.30780 1.31683 1.32978 1.33870 1.34123 1.35046 1.36054 1.37376 1.37640 1.38508 1.38673 1.38999 1.39548 1.40800 1.41772 1.42471 1.42657 1.43819 1.44211 1.44569 1.46424 1.47449 1.48030 1.49457 1.50353 1.50990 1.51335 1.52467 1.52652 1.54183 1.55778 1.56329 1.57229 1.58364 1.59043 1.60118 1.61076 1.61288 1.62648 1.64113 1.64912 1.66373 1.67741 1.68524 1.69627 1.71695 1.71868 1.74393 1.75265 1.77284 1.77594 1.79217 1.80174 1.81441 1.82836 1.84201 1.85304 1.87289 1.89227 1.91087 1.93702 1.98421 2.00935 2.02364 2.05921 2.07441 2.08254 2.08597 2.10431 2.11967 2.16738 2.18363 2.19295 2.20970 2.23002 2.26093 2.26736 2.27554 2.27992 2.30209 2.32302 2.34120 2.35831 2.38900 2.41608 2.56183 2.57615 2.63901 2.64815 2.70650 2.71488 2.72195 2.72951 2.74443 2.76153 2.78183 2.79440 2.79834 2.81413 2.82484 2.83972 2.85056 2.86155 2.88527 2.89276 2.91498 2.97378 3.00538 3.04842 3.07189 3.11409 3.14575 3.15830 3.16750 3.17856 3.18053 3.20086 3.21721 3.22158 3.23712 3.25176 3.26810 3.29412 3.30400 3.32624 3.33345 3.33866 3.34646 3.37121 3.37906 3.39476 3.40233 3.41156 3.41458 3.41925 3.43190 3.45005 3.45772 3.46202 3.46777 3.48085 3.48688 3.49062 3.50758 3.51095 3.52137 3.52791 3.53916 3.55314 3.55905 3.57960 3.59811 3.60567 3.62254 3.64852 3.68725 3.71534 3.77692 3.80653 3.83471 3.84243 3.86682 3.87296 3.95445 3.97871 3.98248 4.00600 4.02970 4.04322 4.05448 4.06700 4.09678 4.10664 4.12265 4.12632 4.14155 4.16066 4.16673 4.19301 4.19704 4.21607 4.23212 4.23732 4.24940 4.25646 4.30471 4.32859 4.34171 4.35348 4.36165 4.38010 4.41011 4.44084 4.46128 4.59506 4.63085 4.64140 4.65353 4.65869 4.66877 4.67561 4.68825 4.70142 4.70300 4.71420 4.72026 4.73389 4.74085 4.75799 4.77277 4.78774 4.81037 4.81894 4.82162 4.83978 4.85543 4.85913 4.87398 4.88243 4.88939 4.92424 4.93472 4.95483 4.98545 4.99023 5.00106 5.04157 5.05258 5.05636 5.05907 5.08901 5.10406 5.12392 5.12712 5.14084 5.15033 5.16120 5.17627 5.18979 5.20406 5.20767 5.21768 5.22766 5.24248 5.24752 5.25157 5.26949 5.28347 5.28496 5.30107 5.30263 5.31385 5.32006 5.32547 5.35346 5.35594 5.37015 5.38325 5.39214 5.39668 5.41141 5.41631 5.42925 5.43861 5.44326 5.45486 5.45861 5.47436 5.48420 5.49793 5.50437 5.51602 5.53710 5.54386 5.55303 5.56204 5.56579 5.58229 5.58686 5.59006 5.59490 5.59965 5.61456 5.65701 5.67197 5.67519 5.68488 5.70478 5.72556 5.73388 5.73574 5.75581 5.78332 5.79396 5.80866 5.81466 5.82698 5.84523 5.88583 5.90991 5.92680 5.94524 5.95843 6.09169 6.42472 6.47571 6.48906 6.51229 6.55473 6.60560 6.64124 6.64375 6.64646 6.65184 6.67303 6.71222 6.73181 6.74421 6.74636 6.77206 6.85732 6.89914 6.91087 6.94516 6.95780 6.95910 6.96514 6.98203 6.98662 7.00249 7.01907 7.02118 7.03157 7.03884 7.04494 7.06435 7.08263 7.09136 7.10094 7.12305 7.15089 7.16470 7.17939 7.22083 7.35682 7.36676 7.39288 7.44261 7.45777 7.65473 8.04487 8.06624 14.35327 14.37049 14.38619 14.39001 14.39313 14.39462 14.40122 14.40583 14.41076 14.41573 14.41886 14.42927 14.43526 14.43753 14.44569 14.44764 14.45120 14.45660 14.46152 14.46677 14.46983 14.48349 14.49722 14.50237 14.50925 14.52102 14.60342 14.66185 14.66886 14.67313 14.67857 14.68348 14.68831 14.69585 14.71802 14.78132 14.93356 15.03495 15.04314 15.05726 15.06378 15.07417 15.08093 15.09183 15.09545 15.99385 19.32652 19.34012 19.36394 19.36929 19.37441 19.38827 19.40873 19.42559 19.45114 19.47442 19.51024 19.57694 19.58432 19.62995 19.66023 50.02027 50.02847 50.03114 50.03774 50.04434 50.06184 50.08237 50.09593 50.12853 66.98050 67.06664 67.07734 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 1.348752 -0.480876 -0.493479 -0.470576 -1.300327 0.707800 0.753767 0.404846 0.352481 0.474340 -0.954788 0.419601 -0.834726 0.295543 0.502237 0.530232 -0.658314 0.328148 -0.795478 0.381181 -0.765769 0.281530 -0.740789 0.296628 0.441468 -0.745078 0.389850 0.325883 -0.777369 0.464790 0.318489 -0.00000 -0.4059 5.5069 2.9422 6.2568 -69.2879 -77.5719 -100.9239 8.1380 5.3237 -2.8421 13.3067 5.0226 -18.3293 8.1380 5.3237 -2.8421 67.3082 58.9312 -15.2656 -35.2975 37.7403 61.6386 18.1161 -3.1716 -8.9812 13.4257 -1557.6215 -1326.2187 -944.8641 44.2317 23.5984 42.4175 -89.4041 0.4182 10.0126 -557.7928 -460.4040 -465.1227 56.9827 98.6797 14.0419 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-183 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF252 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0881467 RMSD=9.828e-09 Dipole=-0.0130219,2.4604008,0.0762607 Quadrupole=9.6578186,-3.2595373,-6.3982813,-8.3416288,4.3140736,6.6999413 PG=C01 [X(B1F3H18O9)] 0 -0.8948730845 -1.6753450374 -0.5908112555 0 -2.2199491601 -1.3998309282 -0.974540296 0 -0.6881678719 -1.1664580298 0.7269513859 0 -0.6382013299 -3.0443531414 -0.6000485386 0 0.0120186944 -1.0103068153 -1.5570783151 0 1.0140014393 -1.2079565702 -1.453985366 0 -0.1275158769 0.0187039909 -1.6945423895 0 1.0250754045 0.8736549622 2.3906263719 0 -3.0054224587 0.4229950662 -1.1513109876 0 2.8411208901 -0.0637920791 1.3411630362 0 -0.32509363 1.4508298543 -1.9030800727 0 -1.2418540286 1.6123342102 -1.5969879813 0 2.515487565 -1.4546318847 -1.405280135 0 2.6985112736 -2.3958918375 -1.2885433895 0 0.2751472966 1.903300653 -1.2609034891 0 2.934467968 -1.0003271307 -0.6298904862 0 -2.9441427485 1.3804093508 -1.0037779808 0 -3.7241430571 1.7671942379 -1.4215063704 0 1.4003418572 -0.0287003702 2.3362362177 0 0.7565905196 -0.5191917464 1.8020849992 0 3.604696565 -0.2346491497 0.7397565263 0 4.0069553333 0.6259759104 0.5690233219 0 1.4598764041 2.5424556023 -0.1621964729 0 2.116322455 1.8397640407 -0.0687843355 0 1.003465483 2.5734280512 0.7068297584 0 -2.200126212 1.1077734617 1.6845870752 0 -2.5515550885 1.3560652642 0.8068852294 0 -1.7693336262 0.2550542588 1.51700947 0 0.0995574522 2.4521920255 2.2236751393 0 -0.8025035919 2.0789962598 2.0726829314 0 0.0161009947 3.1268410537 2.9081755931