Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization 9Agua-BF3 CONF1 gas 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 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:-.0447,-1.4346,.1045;-1.2001,-2.1745,.3389;.0666,-.4325,1.0899;1.0885,-2.2534,.1699;-.1228,-.847,-1.2519;-.9944,-.2166,-1.4994;.7234,-.3775,-1.5756;-1.5793,.6857,1.9779;1.9398,3.4297,-.3276;2.7457,-1.5454,.1837;1.9653,.4487,-1.943;1.8454,1.303,-1.4811;-2.0057,.592,-1.7514;-1.7969,1.4639,-1.2883;2.721,.0285,-1.5097;-2.7849,.2252,-1.2999;1.5054,2.5779,-.2507;1.8903,2.1324,.5472;-2.317,1.2964,1.8921;-3.0146,.7642,1.4913;3.5055,-.9448,.1118;4.2934,-1.4887,.1644;-1.381,2.6713,-.3437;-1.7064,2.3722,.5272;-.4133,2.7051,-.2736;-3.656,-.7437,.1161;-4.4811,-1.2207,.0107;-2.967,-1.4087,.2528;2.5525,1.1649,1.7393;1.788,.6969,2.0874;3.0549,.4752,1.2731; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212012/Gau-5627.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212012/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF1/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF1 gas 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 R33 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 21 21 23 23 26 26 29 29 2 3 4 5 28 10 6 7 13 11 19 17 21 12 15 17 14 16 23 26 18 25 29 20 24 22 31 24 25 27 28 30 31 1.3919 1.4098 1.3996 1.4803 1.9276 1.8022 1.1038 1.0205 1.3191 1.5362 0.9615 0.9593 0.9712 0.9786 0.9672 1.8041 1.0091 0.9724 1.5885 1.9242 0.9917 1.923 1.6719 0.9646 1.842 0.9588 1.889 0.9766 0.9708 0.9588 0.9674 0.9616 0.9724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 1 6 4 7 7 12 11 6 6 14 13 9 9 9 12 12 18 8 8 20 10 10 22 14 14 24 19 16 16 27 2 18 18 30 21 1 1 1 1 1 1 2 4 5 5 5 10 11 11 11 12 13 13 13 16 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 24 26 26 26 28 29 29 29 31 3 4 5 4 5 5 28 10 6 7 7 21 12 15 15 17 14 16 16 26 12 18 25 18 25 25 20 24 24 22 31 31 24 25 25 23 27 28 28 26 30 31 31 29 109.0071 110.6856 108.7542 108.6179 111.2531 108.5277 122.8304 121.0028 118.2873 115.4377 108.7127 164.1088 104.9174 106.9102 105.2823 164.1487 106.4528 107.1245 106.186 153.4294 119.1811 106.7143 113.0902 99.0952 103.0987 115.2513 103.9753 100.5297 104.7181 106.7344 103.4605 126.0646 102.135 109.2866 106.168 161.8201 123.9969 97.3336 106.645 158.806 102.9991 105.8597 103.8342 162.0314 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 13 17 17 5 5 13 17 17 6 7 14 18 25 6 7 14 18 25 13 11 23 29 23 13 11 23 29 23 8 10 3 1 1 8 10 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9126 169.9857 173.0482 174.5413 177.5021 186.5497 182.4226 174.0181 183.9702 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 4 4 7 15 11 11 11 6 6 16 16 6 14 13 13 9 9 12 12 18 18 9 9 12 12 25 25 8 8 20 10 22 14 25 16 27 18 30 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 10 10 11 11 12 12 12 13 13 13 13 13 13 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 21 21 23 23 26 26 29 29 2 2 2 4 4 4 5 5 5 5 5 5 28 10 11 11 11 11 13 13 13 13 21 21 12 12 17 17 17 23 23 23 23 16 16 26 26 23 23 23 23 23 23 29 29 29 29 29 29 20 24 24 31 31 24 24 28 28 31 31 28 28 28 10 10 10 6 7 6 7 6 7 26 21 12 15 12 15 14 16 14 16 22 31 17 17 9 18 25 24 25 24 25 26 26 27 28 14 24 14 24 14 24 30 31 30 31 30 31 24 23 23 29 29 19 19 2 2 21 21 63.4308 -177.163 -58.0254 -169.6861 -50.0457 71.0397 55.9881 -172.7567 -64.0852 67.17 176.4674 -52.2774 2.7424 -14.4447 -79.2177 31.3448 53.65 164.2125 75.8818 -36.9236 -56.8853 -169.6907 -167.7804 57.466 46.075 -66.5591 153.1933 38.169 -80.5694 -81.9791 28.4081 29.2696 139.6567 31.2489 -82.2061 -151.5508 -35.7562 136.6989 -115.2948 7.1388 115.145 -98.4907 9.5155 144.6299 -107.8076 -92.3257 15.2368 14.0588 121.6213 -105.075 59.6294 -47.9965 -42.1236 -164.8462 18.191 -96.2713 32.9075 161.7287 -55.3215 52.785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1106.8084600104 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= 1.72D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 25 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00212 0.00325 0.00400 0.00550 0.00691 0.00723 0.00746 0.00917 0.00981 0.01108 0.01150 0.01563 0.01742 0.01919 0.01977 0.02356 0.02427 0.03182 0.03330 0.03654 0.03767 0.03833 0.04000 0.04390 0.04538 0.04786 0.04997 0.05078 0.05228 0.05487 0.05774 0.05973 0.06059 0.06233 0.06287 0.06983 0.07090 0.07375 0.07744 0.08291 0.08537 0.09301 0.09551 0.09906 0.10630 0.10966 0.11193 0.11507 0.12164 0.12235 0.12555 0.12767 0.13502 0.13788 0.15429 0.15679 0.16901 0.18269 0.18886 0.19805 0.20233 0.21101 0.24554 0.29719 0.33599 0.37867 0.40047 0.42019 0.44634 0.45334 0.46334 0.49753 0.50336 0.51861 0.52191 0.52305 0.52558 0.53075 0.54127 0.54773 0.55265 0.55652 0.55685 0.55714 0.55885 0.65885 1.02562 -3.64144210e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.64191 2.70216 2.64995 2.80011 3.48733 3.42739 2.02774 1.92682 2.63059 2.92100 1.82776 1.81869 1.84241 1.84908 1.83773 3.47992 1.88817 1.83955 3.14640 3.63704 1.87519 3.62571 3.22150 1.83255 3.51760 1.81842 3.69510 1.84933 1.83899 1.81832 1.83941 1.83111 1.83699 1.89771 1.95991 1.89001 1.89287 1.92809 1.89555 2.17523 2.17515 2.03809 2.02006 1.92074 2.74995 1.90477 1.87482 1.85126 2.80493 1.84117 1.88577 1.85662 2.66855 2.18914 1.87185 1.99575 1.65175 1.78083 1.94336 1.80310 1.77014 1.89622 1.86794 1.80207 2.23309 1.73932 1.99053 1.85518 2.77388 2.23366 1.73424 1.86678 2.72185 1.81779 1.93936 1.80552 2.70836 3.10259 3.12908 2.92713 2.90413 3.01047 3.10062 3.19907 3.16996 3.03748 3.16999 0.97955 3.07425 -1.11602 -3.04787 -0.95035 1.14563 0.91949 -3.05922 -1.15697 1.14751 3.05227 -0.92644 0.17751 -0.12009 -1.49518 0.49328 0.83737 2.82583 1.46722 -0.50419 -0.85671 -2.82812 -3.00376 0.88620 0.78434 -1.23063 2.66703 0.65967 -1.31252 -1.42442 0.50433 0.52147 2.45022 0.41218 -1.55766 -2.68639 -0.58761 2.50758 -1.91948 0.09084 1.94697 -1.63244 0.22369 2.63099 -1.76362 -1.42025 0.46832 0.35083 2.23940 -1.86983 1.10840 -0.78396 -0.79756 -2.96886 0.26931 -1.80259 0.56748 2.91695 -1.19999 0.74104 -0.00005 0.00005 -0.00004 -0.00010 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00006 0.00002 0.00001 -0.00004 -0.00001 -0.00003 0.00002 -0.00004 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00007 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00015 -0.00014 0.00027 -0.00022 -0.00030 0.00061 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00000 0.00007 0.00002 0.00006 0.00022 -0.00005 -0.00006 0.00029 0.00159 0.00001 0.00093 0.00026 -0.00001 0.00004 0.00001 0.00017 0.00003 -0.00004 -0.00001 -0.00003 0.00003 0.00000 -0.00011 -0.00022 0.00006 0.00001 0.00008 0.00018 0.00005 -0.00032 0.00022 0.00008 -0.00009 0.00025 -0.00045 0.00012 -0.00019 0.00041 -0.00002 -0.00027 -0.00025 -0.00016 0.00010 -0.00002 -0.00027 -0.00015 0.00031 0.00007 -0.00001 -0.00012 -0.00030 0.00001 -0.00033 0.00007 -0.00030 -0.00032 0.00008 0.00052 -0.00030 -0.00015 -0.00006 0.00011 -0.00037 0.00032 -0.00022 -0.00043 0.00006 -0.00032 0.00068 0.00023 -0.00033 -0.00007 0.00017 -0.00020 0.00000 0.00017 0.00023 0.00003 0.00016 0.00047 0.00020 0.00040 0.00001 0.00020 0.00006 0.00025 -0.00011 0.00008 -0.00042 -0.00145 -0.00012 -0.00057 0.00013 -0.00032 -0.00067 -0.00028 -0.00091 -0.00052 0.00133 0.00148 0.00061 0.00079 -0.00058 -0.00047 -0.00055 0.00030 0.00028 0.00007 0.00006 0.00055 0.00081 -0.00013 -0.00055 0.00024 -0.00029 0.00005 -0.00048 0.00013 -0.00040 0.00051 0.00024 0.00054 0.00027 0.00084 0.00057 0.00025 -0.00120 -0.00104 -0.00101 -0.00071 0.00073 0.00118 0.00033 -0.00014 0.00105 0.00064 -0.00010 0.00013 -0.00014 -0.00009 -0.00020 0.00006 -0.00010 -0.00001 0.00019 -0.00001 -0.00003 -0.00002 -0.00008 -0.00005 -0.00005 0.00013 -0.00001 0.00000 0.00017 0.00017 -0.00008 0.00011 0.00011 -0.00002 -0.00015 -0.00002 0.00040 -0.00005 -0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00006 0.00005 0.00003 -0.00005 -0.00005 -0.00003 0.00019 0.00011 -0.00009 -0.00003 0.00013 -0.00001 0.00008 0.00007 0.00013 0.00005 0.00012 0.00012 0.00013 -0.00009 0.00012 0.00002 0.00006 -0.00008 -0.00007 -0.00009 0.00004 0.00015 0.00008 -0.00001 0.00007 0.00007 0.00009 0.00001 0.00001 0.00015 0.00007 -0.00001 0.00004 -0.00002 0.00014 0.00020 0.00016 -0.00023 -0.00004 0.00003 -0.00059 -0.00069 0.00060 -0.00002 -0.00000 0.00018 0.00046 0.00039 -0.00004 -0.00004 -0.00003 0.00014 0.00022 0.00010 -0.00010 -0.00002 -0.00016 -0.00008 -0.00005 0.00003 0.00010 -0.00042 -0.00016 0.00007 -0.00018 0.00004 0.00023 -0.00001 0.00024 -0.00000 0.00037 0.00023 0.00017 -0.00001 0.00042 0.00042 0.00055 -0.00009 -0.00012 -0.00001 -0.00005 -0.00011 -0.00036 0.00013 0.00022 -0.00078 -0.00043 -0.00080 -0.00045 -0.00073 -0.00038 -0.00025 -0.00004 -0.00007 0.00015 -0.00020 0.00001 -0.00021 0.00010 -0.00003 -0.00019 -0.00032 0.00027 0.00021 -0.00016 -0.00006 -0.00017 0.00015 0.00005 -0.00000 0.00013 -0.00031 -0.00050 0.00067 -0.00011 -0.00000 0.00022 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00036 -0.00006 -0.00006 0.00046 0.00176 -0.00007 0.00104 0.00037 -0.00004 -0.00012 -0.00002 0.00056 -0.00002 -0.00006 -0.00002 0.00000 0.00002 -0.00002 -0.00005 -0.00017 0.00009 -0.00005 0.00002 0.00015 0.00023 -0.00020 0.00014 0.00005 0.00004 0.00024 -0.00037 0.00019 -0.00006 0.00046 0.00009 -0.00015 -0.00011 -0.00025 0.00022 -0.00000 -0.00021 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1.83893 1.81830 1.83941 1.83113 1.83697 1.89766 1.95974 1.89010 1.89282 1.92811 1.89570 2.17546 2.17495 2.03823 2.02011 1.92079 2.75019 1.90440 1.87501 1.85120 2.80538 1.84126 1.88562 1.85651 2.66831 2.18936 1.87185 1.99554 1.65151 1.78107 1.94333 1.80313 1.77017 1.89600 1.86794 1.80181 2.23322 1.73911 1.99022 1.85528 2.77455 2.23343 1.73409 1.86676 2.72194 1.81756 1.93988 1.80546 2.70770 3.10261 3.12880 2.92723 2.90367 3.01074 3.10054 3.19924 3.16994 3.03794 3.17056 0.97974 3.07424 -1.11589 -3.04725 -0.94994 1.14613 0.91940 -3.05904 -1.15707 1.14767 3.05212 -0.92632 0.17720 -0.12195 -1.49546 0.49278 0.83732 2.82556 1.46678 -0.50448 -0.85738 -2.82864 -3.00206 0.88791 0.78512 -1.22985 2.66687 0.65962 -1.31252 -1.42421 0.50449 0.52153 2.45023 0.41262 -1.55721 -2.68639 -0.58793 2.50704 -1.92020 0.09009 1.94604 -1.63304 0.22290 2.63125 -1.76342 -1.41978 0.46874 0.35147 2.23999 -1.86979 1.10730 -0.78503 -0.79876 -2.96990 0.27032 -1.80120 0.56765 2.91675 -1.19911 0.74183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.001220 0.000453 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.812540e-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 R33 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 21 21 23 23 26 26 29 29 2 3 4 5 28 10 6 7 13 11 19 17 21 12 15 17 14 16 23 26 18 25 29 20 24 22 31 24 25 27 28 30 31 1.398 1.4299 1.4023 1.4818 1.8454 1.8137 1.073 1.0196 1.392 1.5457 0.9672 0.9624 0.975 0.9785 0.9725 1.8415 0.9992 0.9734 1.665 1.9246 0.9923 1.9186 1.7047 0.9697 1.8614 0.9623 1.9554 0.9786 0.9731 0.9622 0.9734 0.969 0.9721 -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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 1 6 4 7 7 12 11 6 6 14 13 9 9 9 12 12 18 8 8 20 10 10 22 14 14 24 19 16 16 27 2 18 18 30 21 1 1 1 1 1 1 2 4 5 5 5 10 11 11 11 12 13 13 13 16 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 24 26 26 26 28 29 29 29 31 3 4 5 4 5 5 28 10 6 7 7 21 12 15 15 17 14 16 16 26 12 18 25 18 25 25 20 24 24 22 31 31 24 25 25 23 27 28 28 26 30 31 31 29 108.7306 112.2946 108.2894 108.4534 110.4714 108.6068 124.6312 124.627 116.7741 115.7412 110.0505 157.5605 109.1355 107.4194 106.0696 160.7106 105.4912 108.0469 106.3766 152.8969 125.4285 107.2494 114.3479 94.6384 102.0342 111.346 103.31 101.4218 108.6455 107.0248 103.2509 127.9464 99.6557 114.0488 106.2941 158.9315 127.9796 99.3647 106.9586 155.9506 104.1519 111.117 103.4486 155.1778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A45 A46 A47 A48 A49 A50 A51 A52 A53 5 5 13 17 17 5 5 13 17 6 7 14 18 25 6 7 14 18 13 11 23 29 23 13 11 23 29 8 10 3 1 1 8 10 3 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 177.7656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2833 167.7125 166.3945 172.4872 177.6526 183.2934 181.6253 174.0348 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 4 4 7 15 11 11 11 6 6 16 16 6 14 13 13 9 9 12 12 18 18 9 9 12 12 25 25 8 8 20 10 22 14 25 16 27 18 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 10 10 11 11 12 12 12 13 13 13 13 13 13 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 21 21 23 23 26 26 29 2 2 2 4 4 4 5 5 5 5 5 5 28 10 11 11 11 11 13 13 13 13 21 21 12 12 17 17 17 23 23 23 23 16 16 26 26 23 23 23 23 23 23 29 29 29 29 29 29 20 24 24 31 31 24 24 28 28 31 28 28 28 10 10 10 6 7 6 7 6 7 26 21 12 15 12 15 14 16 14 16 22 31 17 17 9 18 25 24 25 24 25 26 26 27 28 14 24 14 24 14 24 30 31 30 31 30 31 24 23 23 29 29 19 19 2 2 21 56.124 176.1417 -63.9432 -174.6299 -54.4513 65.6398 52.6831 -175.2802 -66.2893 65.7474 174.8822 -53.0811 10.1707 -6.8805 -85.6677 28.2629 47.9777 161.9083 84.0655 -28.8877 -49.0859 -162.0391 -172.1026 50.7755 44.9391 -70.5099 152.8095 37.7963 -75.2016 -81.6135 28.8961 29.878 140.3876 23.6162 -89.2475 -153.919 -33.6676 143.6736 -109.978 5.2047 111.553 -93.5321 12.8162 150.7444 -101.0482 -81.3744 26.833 20.1008 128.3082 -107.1332 63.5068 -44.9174 -45.6968 -170.1033 15.4306 -103.281 32.5143 167.129 -68.7546 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0348179672 0 0 0 0 0 0 0 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:-.0447,-1.4346,.1045;-1.2001,-2.1745,.3389;.0666,-.4325,1.0899;1.0885,-2.2534,.1699;-.1228,-.847,-1.2519;-.9944,-.2166,-1.4994;.7234,-.3775,-1.5755;-1.5793,.6857,1.9779;1.9398,3.4297,-.3276;2.7457,-1.5454,.1837;1.9653,.4487,-1.9431;1.8454,1.303,-1.4811;-2.0058,.592,-1.7514;-1.7969,1.4639,-1.2883;2.721,.0285,-1.5097;-2.7849,.2252,-1.2999;1.5054,2.5779,-.2507;1.8903,2.1324,.5472;-2.317,1.2964,1.8921;-3.0146,.7642,1.4913;3.5055,-.9448,.1118;4.2934,-1.4886,.1644;-1.381,2.6713,-.3437;-1.7064,2.3722,.5272;-.4133,2.7051,-.2736;-3.656,-.7437,.1161;-4.4811,-1.2207,.0107;-2.967,-1.4087,.2528;2.5525,1.1649,1.7393;1.788,.6969,2.0874;3.0549,.4752,1.2731; 0.000000 1.391907 0.000000 1.409791 2.281031 0.000000 1.399576 2.296192 2.281704 0.000000 1.480279 2.335277 2.385724 2.338098 0.000000 2.226693 2.693594 2.806594 3.357630 1.103784 0.000000 2.128431 3.254931 2.745739 2.588267 1.020456 1.726961 0.000000 3.218753 3.318292 2.179007 4.361694 3.860350 3.639818 4.365772 0.000000 5.271324 6.458410 4.520538 5.768054 4.837296 4.824739 4.187109 5.022844 0.000000 2.793775 3.998720 3.039323 1.802211 3.282901 4.311302 2.923885 5.186827 5.065900 0.000000 3.432161 4.702006 3.685195 3.540462 2.552844 3.065823 1.536234 5.291015 3.390752 3.018066 0.000000 3.685242 4.967952 3.575772 3.993324 2.923832 3.220785 2.022772 4.906560 2.421309 3.419905 0.978571 0.000000 3.375993 3.559795 3.662982 4.621910 2.421919 1.319149 2.901549 3.754820 5.064327 5.557880 3.978295 3.925513 0.000000 3.662159 4.030153 3.567210 4.926454 2.853771 1.874162 3.134437 3.364733 4.330133 5.644302 3.951378 3.650861 1.009105 0.000000 3.520799 4.862773 3.743912 3.270124 2.986745 3.723507 2.039549 5.575739 3.684615 2.312086 0.967159 1.546581 4.766396 4.745604 0.000000 3.498029 3.309991 3.778248 4.827742 2.870308 1.854991 3.570346 3.522789 5.791152 5.993709 4.798801 4.757515 0.972353 1.584551 5.513468 0.000000 4.316198 5.500308 3.595890 4.867519 3.922202 3.951860 3.331817 4.250030 0.959259 4.327760 2.758484 1.804144 4.303948 3.636254 3.092347 5.004279 0.000000 4.082130 5.305069 3.193634 4.474423 4.020751 4.245926 3.488158 4.022204 1.565528 3.793429 3.006990 2.191826 4.778708 4.172712 3.057375 5.376560 0.991718 0.000000 3.977082 3.963219 3.051949 5.211951 4.392409 3.942179 4.906156 0.961537 5.253403 6.051948 5.810808 5.357598 3.723990 3.227019 6.209841 3.399324 4.565596 4.495473 0.000000 3.946895 3.640908 3.329722 5.261849 4.299206 3.739971 4.968021 1.517594 5.912625 6.342359 6.057545 5.722280 3.400343 3.114264 6.514976 2.852027 5.172463 5.178947 0.964640 0.000000 3.583891 4.869008 3.611839 2.749209 3.877390 4.834814 3.302914 5.656549 4.666998 0.971223 2.921684 3.216482 6.017257 5.989761 2.047444 6.552216 4.067127 3.502461 6.488024 6.880090 0.000000 4.338868 5.538940 4.453967 3.294920 4.681952 5.687453 4.123977 6.519621 5.474685 1.548828 3.689788 4.061252 6.904985 6.922369 2.752610 7.428608 4.947998 4.362698 7.378291 7.761624 0.958816 0.000000 4.341113 4.897040 3.712769 5.533084 3.845334 3.134520 3.903971 3.061356 3.406283 5.923593 4.323882 3.684476 2.587620 1.588481 5.017049 2.978116 2.889335 3.433013 2.786609 3.110134 6.096018 7.054225 0.000000 4.175093 4.578669 3.365493 5.416168 4.004492 3.363884 4.229158 2.228223 3.891464 5.940283 4.825292 4.217975 2.907011 2.032067 5.407772 3.018478 3.311015 3.604752 1.842029 2.286152 6.191821 7.143878 0.976621 0.000000 4.173237 4.980446 3.454597 5.199874 3.695773 3.221211 3.533991 3.241449 2.462736 5.315600 3.679161 2.919841 3.030646 2.117624 4.303044 3.581573 1.923019 2.511693 3.209174 3.694405 5.369096 6.319209 0.970772 1.556978 0.000000 3.676846 2.851045 3.860458 4.979214 3.790198 3.157876 4.709048 3.134068 6.994807 6.452142 6.104233 6.083189 2.827545 3.209724 6.626219 1.924237 6.148801 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4.879932 0.000000 4.412532 3.376599 4.610964 5.650392 4.631708 4.017029 5.570936 3.870090 8.070460 7.264003 7.019727 7.110383 3.580917 4.053718 7.512426 2.628562 7.227403 7.231498 3.674534 2.722325 7.973516 8.803126 5.072420 4.611973 5.782550 0.962211 0.000000 2.879655 1.845414 3.208078 4.097986 3.299501 2.929253 4.266166 2.998601 7.109210 5.724255 5.747570 5.920129 3.018288 3.532050 6.135605 2.293765 6.203054 6.098610 3.184399 2.445006 6.460995 7.270401 4.559951 4.114514 5.058523 0.973373 1.555531 0.000000 3.812459 5.033401 2.832262 3.862203 4.211435 4.712918 3.784895 3.797882 3.213508 3.145893 3.539697 3.150386 5.551981 5.123422 3.193661 5.945502 2.676382 1.704743 4.516362 5.242382 2.866842 3.621196 4.491036 4.308993 3.768970 6.358747 7.283644 5.984740 0.000000 3.052682 4.172570 1.928953 3.268164 3.667351 4.145921 3.462956 2.961745 3.721839 3.011144 3.630108 3.359885 4.994226 4.644112 3.391078 5.269398 3.015756 2.157039 3.768483 4.432359 3.042086 3.868354 4.176814 3.853617 3.623715 5.496971 6.402319 5.091091 0.968984 0.000000 3.749981 5.053790 3.082901 3.470227 4.134788 4.819380 3.613864 4.439326 3.665612 2.376543 3.230849 3.061687 5.835845 5.534603 2.649471 6.283516 3.116879 2.246147 5.230606 5.862935 1.955364 2.657718 5.122574 5.027409 4.383175 6.738433 7.654517 6.255138 0.972091 1.523822 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:.0992,-1.541,-.0351;1.2945,-2.2587,-.1388;.0369,-.5956,-1.1061;-1.0282,-2.3716,-.1101;.087,-.8443,1.2726;.94,-.2358,1.504;-.7716,-.3435,1.4995;1.4913,.5119,-1.8448;-2.0494,3.5256,.0919;-2.7425,-1.7808,-.1523;-2.0665,.4577,1.7653;-1.9825,1.3457,1.363;2.018,.6084,1.7555;1.788,1.474,1.3128;-2.7873,.0129,1.2875;2.7932,.2562,1.2837;-1.6065,2.6726,.1427;-1.8973,2.1427,-.6442;2.2236,1.1422,-1.8007;2.9386,.626,-1.3972;-3.4761,-1.14,-.1107;-4.2939,-1.6468,-.1239;1.2741,2.7046,.3158;1.5869,2.3598,-.545;.3064,2.7794,.2446;3.6274,-.7788,-.1081;4.4973,-1.19,-.0997;2.9747,-1.4967,-.1844;-2.2856,.8961,-1.7403;-1.4674,.3823,-1.8143;-2.9131,.2666,-1.3468; 0.5799740 0.4191892 0.3306965 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.67D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -6.79359197e-01 -3.66329786e-01 -1.92604587e-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 -0.000241624 -0.001141033 -0.003817928 -0.009546555 -0.001253527 -0.000305878 0.000186962 0.008390914 0.005442291 0.007958785 -0.002500610 -0.000324862 0.001171586 0.001061915 -0.002281802 0.002802417 -0.002263607 0.001781863 -0.003055039 -0.002230249 0.001799709 0.004567865 -0.004137141 0.000209427 0.001402495 0.003340537 -0.000017266 -0.003706037 -0.003878503 0.000580764 -0.000204088 -0.000094635 -0.001763733 0.000406063 0.001753704 0.000527334 -0.002384708 0.001675892 -0.001668569 -0.000995200 -0.001069288 -0.000839492 0.003323101 -0.000894706 0.001583313 -0.001863332 -0.000199642 0.000707506 -0.003458542 -0.000930887 -0.002663530 0.001309118 0.000287396 0.001647993 -0.000475077 0.004523891 -0.000369401 -0.003384809 -0.003120795 -0.001481132 -0.000878792 0.005010073 -0.001487850 0.003044836 -0.001747101 0.000180533 -0.000571308 0.001723017 -0.001788958 -0.000464299 0.000039207 0.002663828 0.003381251 0.000758102 0.000655521 0.001668475 0.005661194 -0.000407733 -0.003234781 -0.001570685 0.000159780 0.004437968 -0.004751558 0.001126498 0.000723890 0.002772091 -0.000517157 -0.003786591 -0.002846215 0.001583026 0.001865970 -0.002367750 -0.000914093 0.009546555 0.002762102 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99623943065 -1012.99624001182 -0.000000581168 -1012.99623999673 0.000000015082 -1012.99624003213 -0.000000035392 -1012.99624003227 -0.000000000147 -1012.99624003233 -0.000000000058 -1012.99624003 6 1.009876121171e+03 -4.622283728651e+03 1.489002908181e+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) PT21147.300S Thu Sep 29 20:17:47 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.894967 -0.358542 -0.417109 -0.361853 -0.924901 0.585995 0.528455 0.264596 0.300422 0.290125 -0.658298 0.371513 -0.720921 0.426374 0.322842 0.345615 -0.768789 0.417509 -0.550638 0.315620 -0.671474 0.321797 -0.673769 0.358917 0.360915 -0.654816 0.315868 0.288668 -0.559171 0.263078 0.347003 -0.00000 -24.66852 -24.66757 -24.66633 -19.17256 -19.16923 -19.16628 -19.15385 -19.14556 -19.14120 -19.13964 -19.12477 -19.11574 -6.88665 -1.22457 -1.18306 -1.17923 -1.07323 -1.06197 -1.05548 -1.04713 -1.03506 -1.02865 -1.02450 -1.01701 -1.00002 -0.61328 -0.59480 -0.58907 -0.58263 -0.57109 -0.56176 -0.55478 -0.55121 -0.54442 -0.53299 -0.53153 -0.52364 -0.51841 -0.46005 -0.45293 -0.44835 -0.44753 -0.43683 -0.43428 -0.42126 -0.41686 -0.41401 -0.40879 -0.40427 -0.39705 -0.38988 -0.38208 -0.37862 -0.36566 -0.35851 -0.35019 -0.34406 -0.34080 -0.33620 -0.32289 -0.30988 -0.02220 -0.01003 0.01094 0.03095 0.04235 0.04908 0.06629 0.07697 0.07820 0.08484 0.09312 0.09892 0.11779 0.12207 0.12797 0.13552 0.13693 0.13994 0.14637 0.15240 0.15658 0.16415 0.16502 0.17674 0.17892 0.18449 0.18790 0.19354 0.19897 0.20625 0.20903 0.21350 0.21406 0.21870 0.22336 0.22462 0.23423 0.23757 0.24055 0.24211 0.24741 0.25554 0.26041 0.26889 0.27130 0.27377 0.27882 0.28363 0.28742 0.29253 0.30207 0.30570 0.31128 0.31683 0.31934 0.32942 0.34581 0.35235 0.36337 0.37226 0.38337 0.39031 0.40011 0.40552 0.42571 0.42732 0.44477 0.44973 0.46987 0.47704 0.49419 0.49728 0.50433 0.50769 0.52168 0.52665 0.53081 0.53485 0.54512 0.55583 0.56436 0.57308 0.58263 0.59658 0.60177 0.61441 0.61913 0.63045 0.63850 0.64706 0.65566 0.66791 0.67212 0.67712 0.70455 0.77405 0.90817 0.92529 0.93828 0.94912 0.95142 0.95701 0.96961 0.97333 0.98540 1.00153 1.01087 1.01721 1.01921 1.02761 1.02866 1.03395 1.03866 1.04198 1.05054 1.05538 1.06356 1.06781 1.08038 1.09318 1.09795 1.12831 1.14089 1.15192 1.17712 1.23089 1.23535 1.24934 1.25069 1.25943 1.27596 1.28250 1.29262 1.31044 1.31586 1.32384 1.33581 1.33785 1.35632 1.35997 1.36627 1.37436 1.37559 1.38116 1.39615 1.40034 1.41261 1.43623 1.44143 1.44941 1.46386 1.46651 1.48919 1.50295 1.50848 1.51806 1.52331 1.52953 1.53993 1.55917 1.56933 1.57703 1.59505 1.59848 1.62661 1.63153 1.64238 1.65340 1.66617 1.68798 1.70301 1.72680 1.73048 1.74025 1.76330 1.77103 1.78437 1.80479 1.82426 1.85054 1.87512 1.97285 1.97349 2.00564 2.00759 2.02248 2.09004 2.10933 2.12140 2.12933 2.15993 2.19295 2.20897 2.22846 2.23529 2.25643 2.25881 2.28487 2.29938 2.32549 2.34571 2.36725 2.38014 2.39414 2.40777 2.43816 2.46538 2.48330 2.52015 2.58076 2.60377 2.64116 2.64807 2.65148 2.67444 2.67970 2.72716 2.74428 2.75670 2.80154 2.83619 2.84654 2.88162 2.92108 3.03999 3.05425 3.06783 3.09347 3.10620 3.10797 3.11488 3.12071 3.12676 3.13511 3.14997 3.15880 3.16511 3.17698 3.20013 3.21999 3.23054 3.28007 3.28508 3.29837 3.30322 3.31460 3.32095 3.34028 3.34476 3.36114 3.46530 3.61147 3.64835 3.67781 3.68827 3.69740 3.70285 3.72759 3.74393 3.77299 3.78787 3.80271 3.80906 3.81817 3.82647 3.83381 3.87124 3.87765 3.88052 3.88465 3.89285 3.90622 3.91109 3.91671 3.93444 3.93674 3.93852 3.96487 4.06832 4.21734 4.24069 4.38316 4.64251 4.66273 4.95357 4.96422 4.97842 4.99666 5.00948 5.02835 5.05284 5.05641 5.09814 5.32758 5.35619 5.37278 5.39867 5.41592 5.42192 5.44627 5.47709 5.57311 5.61604 5.61948 5.62869 5.63985 5.64894 5.67003 5.68248 5.72982 5.84269 6.32225 6.32450 6.38106 6.41800 6.43344 6.46422 6.55408 6.63661 6.70078 14.54143 49.87012 49.87438 49.87793 49.90803 49.91188 49.92264 49.93250 49.94446 49.96976 66.82462 66.83136 66.84977 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 0.918081 -0.345126 -0.458949 -0.345666 -0.899490 0.577571 0.539816 0.265494 0.306620 0.291478 -0.653623 0.356001 -0.705383 0.403280 0.328782 0.342430 -0.753408 0.406251 -0.565394 0.319082 -0.673499 0.326982 -0.672929 0.350372 0.365374 -0.669113 0.320814 0.291118 -0.563130 0.270358 0.325805 -0.00000 -8.90683449e-01 -5.32270262e-01 -1.25574954e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2639 -1.3529 -0.3192 2.6566 -52.1822 -82.5791 -95.9729 -8.2816 0.0702 1.7407 24.7292 -5.6677 -19.0615 -8.2816 0.0702 1.7407 4.5135 14.4370 -7.1537 -47.1591 -64.6956 0.9932 -0.9055 -17.3454 -0.9532 -1.5871 -1340.7065 -1269.7757 -784.4815 -23.2199 0.5558 -139.3700 -3.0060 4.3401 25.4228 -438.9408 -560.8862 -352.7511 26.2754 -4.6321 -7.6185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.99624 9.772E-9 3.304E-5 18.1767472,-4.1519217,-14.0248255,6.4495103,-0.8605428,-1.8436179 C01[X(B1F3H18O9)] 0.9012881 -0.5133598 0.128605 -0.000032293 -0.000033805 -0.000123892 0.000039316 0.000027125 -0.000001299 0.000013461 0.000037883 0.000027090 -0.000042975 -0.000000544 -0.000023069 0.000005839 -0.000001076 0.000080900 0.000011112 -0.000026141 0.000007161 -0.000016099 -0.000020981 0.000002323 -0.000031729 0.000018766 0.000012172 -0.000008909 -0.000020570 0.000005137 0.000027809 0.000079501 0.000042263 0.000038489 0.000021097 0.000031360 -0.000009400 -0.000057833 -0.000003484 0.000006587 -0.000006051 0.000022431 -0.000008328 -0.000008020 -0.000012523 -0.000021286 0.000015703 -0.000028060 0.000006685 0.000040029 -0.000037331 0.000043427 0.000030838 0.000046510 -0.000015440 0.000032914 -0.000053476 0.000032691 -0.000029415 -0.000022544 0.000027708 0.000020358 0.000021111 -0.000000311 -0.000081992 -0.000027301 -0.000023430 0.000014728 -0.000008883 0.000035596 0.000017763 0.000066758 -0.000024702 -0.000001377 -0.000055295 -0.000044357 -0.000025047 -0.000003571 -0.000053885 -0.000037128 0.000015200 0.000017014 0.000008746 -0.000004916 0.000025647 -0.000007086 0.000006125 -0.000014914 -0.000020760 -0.000051026 0.000004963 0.000003898 0.000016491 0.000011712 0.000008474 0.000053638 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:-.0755,-1.4746,.1065;-1.257,-2.2049,.265;-.006,-.4845,1.136;1.0661,-2.2845,.1919;-.101,-.8328,-1.2288;-.968,-.2471,-1.4671;.7449,-.3292,-1.4944;-1.4621,.6311,1.8588;1.9906,3.6135,-.2751;2.7714,-1.6673,.1734;2.0214,.4792,-1.8203;1.9317,1.3819,-1.4534;-2.0639,.5698,-1.7304;-1.8385,1.4565,-1.3288;2.7587,.0654,-1.3399;-2.8237,.2262,-1.2282;1.5602,2.7528,-.2813;1.8753,2.2604,.5205;-2.205,1.2481,1.8043;-2.9198,.7051,1.4376;3.4939,-1.018,.0899;4.3197,-1.5116,.1067;-1.3236,2.7349,-.3946;-1.6132,2.4218,.4861;-.3559,2.8269,-.347;-3.6129,-.7621,.2225;-4.4763,-1.1862,.2495;-2.9476,-1.4666,.3146;2.3054,1.0665,1.6588;1.497,.5441,1.7712;2.9345,.4304,1.2784; Gaussian 16 GINC-CIBELES2-143 LAMSABHI Optimization 9Agua-BF3 CONF1 gas 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:-.0755,-1.4746,.1065;-1.257,-2.2049,.265;-.006,-.4845,1.136;1.0661,-2.2845,.1919;-.101,-.8328,-1.2288;-.968,-.2471,-1.4671;.7449,-.3292,-1.4944;-1.4621,.6311,1.8588;1.9906,3.6135,-.2751;2.7714,-1.6673,.1734;2.0214,.4792,-1.8203;1.9317,1.3819,-1.4534;-2.0639,.5698,-1.7305;-1.8385,1.4565,-1.3288;2.7587,.0654,-1.3399;-2.8237,.2262,-1.2282;1.5601,2.7528,-.2813;1.8753,2.2604,.5205;-2.205,1.2481,1.8043;-2.9198,.7051,1.4376;3.4939,-1.018,.0899;4.3197,-1.5116,.1067;-1.3236,2.7349,-.3946;-1.6132,2.4217,.4861;-.3559,2.8269,-.347;-3.6129,-.7621,.2225;-4.4763,-1.1862,.2495;-2.9476,-1.4666,.3146;2.3054,1.0665,1.6588;1.497,.5441,1.7712;2.9345,.4304,1.2784; Optimization 9Agua-BF3 CONF1 gas 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/gas/CONF1/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 4 5 5 6 7 8 9 10 11 11 12 13 13 14 16 17 17 18 19 19 21 21 23 23 26 26 29 29 2 3 4 5 28 10 6 7 13 11 19 17 21 12 15 17 14 16 23 26 18 25 29 20 24 22 31 24 25 27 28 30 31 1.398 1.4299 1.4023 1.4818 1.8454 1.8137 1.073 1.0196 1.392 1.5457 0.9672 0.9624 0.975 0.9785 0.9725 1.8415 0.9992 0.9734 1.665 1.9246 0.9923 1.9186 1.7047 0.9697 1.8614 0.9623 1.9554 0.9786 0.9731 0.9622 0.9734 0.969 0.9721 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 2 2 2 3 3 4 1 1 1 1 6 4 7 7 12 11 6 6 14 13 9 9 9 12 12 18 8 8 20 10 10 22 14 14 24 19 16 16 27 2 18 18 30 21 1 1 1 1 1 1 2 4 5 5 5 10 11 11 11 12 13 13 13 16 17 17 17 17 17 17 19 19 19 21 21 21 23 23 23 24 26 26 26 28 29 29 29 31 3 4 5 4 5 5 28 10 6 7 7 21 12 15 15 17 14 16 16 26 12 18 25 18 25 25 20 24 24 22 31 31 24 25 25 23 27 28 28 26 30 31 31 29 108.7306 112.2946 108.2894 108.4534 110.4714 108.6068 124.6312 124.627 116.7741 115.7412 110.0505 157.5605 109.1355 107.4194 106.0696 160.7106 105.4912 108.0469 106.3766 152.8969 125.4285 107.2494 114.3479 94.6384 102.0342 111.346 103.31 101.4218 108.6455 107.0248 103.2509 127.9464 99.6557 114.0488 106.2941 158.9315 127.9796 99.3647 106.9586 155.9506 104.1519 111.117 103.4486 155.1778 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 13 17 17 5 5 13 17 17 6 7 14 18 25 6 7 14 18 25 13 11 23 29 23 13 11 23 29 23 8 10 3 1 1 8 10 3 1 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.7656 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2833 167.7125 166.3945 172.4872 177.6526 183.2934 181.6253 174.0348 181.6271 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 4 5 2 3 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 4 4 7 15 11 11 11 6 6 16 16 6 14 13 13 9 9 12 12 18 18 9 9 12 12 25 25 8 8 20 10 22 14 25 16 27 18 30 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 10 10 11 11 12 12 12 13 13 13 13 13 13 16 16 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 21 21 23 23 26 26 29 29 2 2 2 4 4 4 5 5 5 5 5 5 28 10 11 11 11 11 13 13 13 13 21 21 12 12 17 17 17 23 23 23 23 16 16 26 26 23 23 23 23 23 23 29 29 29 29 29 29 20 24 24 31 31 24 24 28 28 31 31 28 28 28 10 10 10 6 7 6 7 6 7 26 21 12 15 12 15 14 16 14 16 22 31 17 17 9 18 25 24 25 24 25 26 26 27 28 14 24 14 24 14 24 30 31 30 31 30 31 24 23 23 29 29 19 19 2 2 21 21 56.124 176.1417 -63.9432 -174.6299 -54.4513 65.6398 52.6831 -175.2802 -66.2893 65.7474 174.8822 -53.0811 10.1707 -6.8805 -85.6677 28.2629 47.9777 161.9083 84.0655 -28.8877 -49.0859 -162.0391 -172.1026 50.7755 44.9391 -70.5099 152.8095 37.7963 -75.2016 -81.6135 28.8961 29.878 140.3876 23.6162 -89.2475 -153.919 -33.6676 143.6736 -109.978 5.2047 111.553 -93.5321 12.8162 150.7444 -101.0482 -81.3744 26.833 20.1008 128.3082 -107.1332 63.5068 -44.9174 -45.6968 -170.1033 15.4306 -103.281 32.5143 167.129 -68.7546 42.4584 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00060 0.00068 0.00081 0.00107 0.00114 0.00220 0.00269 0.00344 0.00435 0.00453 0.00492 0.00537 0.00547 0.00611 0.00674 0.00708 0.00772 0.00836 0.00880 0.00927 0.01056 0.01114 0.01179 0.01242 0.01340 0.01456 0.01492 0.01516 0.01600 0.01658 0.01735 0.01893 0.01950 0.02027 0.02265 0.02412 0.02452 0.02697 0.02830 0.02924 0.03338 0.03856 0.03941 0.04441 0.04615 0.04843 0.05161 0.05371 0.05871 0.06159 0.06802 0.07362 0.07757 0.08136 0.08722 0.09144 0.09620 0.10256 0.11202 0.13053 0.15557 0.18457 0.23880 0.25336 0.25889 0.28702 0.30716 0.33863 0.37416 0.39166 0.43749 0.46764 0.47957 0.48169 0.48591 0.48856 0.49145 0.49523 0.50105 0.50475 0.51068 0.51918 0.53883 0.54022 0.54054 0.61486 Angle between quadratic step and forces= 77.63 degrees. 1 2 3 0.00163304 0.00001103 0.00000000 0.00000824 0.00000205 0.00000205 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 2.64191 2.70216 2.64995 2.80011 3.48733 3.42739 2.02774 1.92682 2.63059 2.92100 1.82776 1.81869 1.84241 1.84908 1.83773 3.47992 1.88817 1.83955 3.14640 3.63704 1.87519 3.62571 3.22150 1.83255 3.51760 1.81842 3.69510 1.84933 1.83899 1.81832 1.83941 1.83111 1.83699 1.89771 1.95991 1.89001 1.89287 1.92809 1.89555 2.17523 2.17515 2.03809 2.02006 1.92074 2.74995 1.90477 1.87482 1.85126 2.80493 1.84117 1.88577 1.85662 2.66855 2.18914 1.87185 1.99575 1.65175 1.78083 1.94336 1.80310 1.77014 1.89622 1.86794 1.80207 2.23309 1.73932 1.99053 1.85518 2.77388 2.23366 1.73424 1.86678 2.72185 1.81779 1.93936 1.80552 2.70836 3.10259 3.12908 2.92713 2.90413 3.01047 3.10062 3.19907 3.16996 3.03748 3.16999 0.97955 3.07425 -1.11602 -3.04787 -0.95035 1.14563 0.91949 -3.05922 -1.15697 1.14751 3.05227 -0.92644 0.17751 -0.12009 -1.49518 0.49328 0.83737 2.82583 1.46722 -0.50419 -0.85671 -2.82812 -3.00376 0.88620 0.78434 -1.23063 2.66703 0.65967 -1.31252 -1.42442 0.50433 0.52147 2.45022 0.41218 -1.55766 -2.68639 -0.58761 2.50758 -1.91948 0.09084 1.94697 -1.63244 0.22369 2.63099 -1.76362 -1.42025 0.46832 0.35083 2.23940 -1.86983 1.10840 -0.78396 -0.79756 -2.96886 0.26931 -1.80259 0.56748 2.91695 -1.19999 0.74104 -0.00005 0.00005 -0.00004 -0.00010 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00006 0.00002 0.00001 -0.00004 -0.00001 -0.00003 0.00002 -0.00004 -0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00003 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00007 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 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 -0.00021 0.00037 -0.00015 -0.00045 -0.00116 0.00022 -0.00051 0.00005 0.00090 -0.00029 -0.00007 -0.00005 -0.00013 -0.00013 -0.00003 0.00106 -0.00005 -0.00016 0.00042 0.00452 -0.00029 0.00161 0.00104 -0.00006 -0.00150 -0.00006 0.00403 -0.00004 -0.00012 -0.00005 0.00002 -0.00001 -0.00015 0.00004 -0.00002 0.00022 -0.00012 -0.00014 0.00002 0.00095 -0.00199 0.00025 -0.00034 0.00040 0.00252 -0.00009 0.00029 0.00008 0.00118 0.00041 0.00091 -0.00004 -0.00223 0.00069 0.00006 0.00026 -0.00073 -0.00002 -0.00056 0.00019 0.00142 0.00018 -0.00013 -0.00090 0.00221 -0.00078 -0.00059 0.00007 0.00136 0.00045 -0.00040 -0.00001 0.00094 0.00050 0.00204 0.00018 -0.00467 0.00038 -0.00072 -0.00040 -0.00082 0.00101 -0.00038 0.00058 0.00050 0.00061 0.00051 0.00136 0.00122 0.00138 0.00469 0.00464 0.00441 -0.00111 -0.00058 -0.00121 -0.00068 -0.00099 -0.00046 -0.00190 -0.01510 -0.00132 -0.00131 -0.00111 -0.00110 0.00004 -0.00058 -0.00012 -0.00073 0.01465 0.01262 0.00123 0.00089 0.00021 0.00044 0.00122 0.00103 0.00048 0.00206 0.00152 -0.00012 -0.00099 0.00079 0.00067 -0.00144 -0.00219 -0.00238 -0.00313 -0.00156 -0.00231 0.00149 0.00244 0.00195 0.00291 0.00163 0.00259 -0.00172 -0.00277 -0.00364 -0.00176 -0.00237 0.00275 0.00370 0.00112 0.00140 0.00033 0.00182 -0.00021 0.00037 -0.00015 -0.00045 -0.00116 0.00022 -0.00051 0.00005 0.00090 -0.00029 -0.00007 -0.00005 -0.00013 -0.00013 -0.00003 0.00106 -0.00005 -0.00016 0.00042 0.00453 -0.00029 0.00161 0.00104 -0.00006 -0.00150 -0.00006 0.00403 -0.00004 -0.00012 -0.00005 0.00002 -0.00001 -0.00015 0.00004 -0.00002 0.00022 -0.00012 -0.00014 0.00002 0.00094 -0.00199 0.00025 -0.00034 0.00040 0.00251 -0.00009 0.00029 0.00009 0.00118 0.00041 0.00091 -0.00004 -0.00223 0.00069 0.00006 0.00026 -0.00073 -0.00002 -0.00056 0.00019 0.00142 0.00018 -0.00013 -0.00090 0.00221 -0.00078 -0.00059 0.00007 0.00136 0.00045 -0.00040 -0.00001 0.00094 0.00049 0.00204 0.00018 -0.00466 0.00038 -0.00072 -0.00040 -0.00082 0.00101 -0.00038 0.00058 0.00050 0.00061 0.00051 0.00136 0.00122 0.00138 0.00468 0.00464 0.00441 -0.00111 -0.00058 -0.00121 -0.00068 -0.00099 -0.00046 -0.00190 -0.01510 -0.00132 -0.00131 -0.00111 -0.00110 0.00004 -0.00058 -0.00012 -0.00073 0.01465 0.01262 0.00123 0.00089 0.00021 0.00044 0.00123 0.00103 0.00048 0.00206 0.00151 -0.00012 -0.00099 0.00079 0.00067 -0.00144 -0.00219 -0.00238 -0.00313 -0.00156 -0.00231 0.00149 0.00244 0.00196 0.00291 0.00163 0.00259 -0.00172 -0.00277 -0.00364 -0.00175 -0.00237 0.00275 0.00370 0.00112 0.00140 0.00034 0.00183 2.64170 2.70253 2.64980 2.79966 3.48617 3.42761 2.02723 1.92688 2.63149 2.92072 1.82768 1.81863 1.84229 1.84895 1.83771 3.48097 1.88812 1.83939 3.14682 3.64156 1.87489 3.62732 3.22254 1.83249 3.51611 1.81837 3.69913 1.84929 1.83887 1.81827 1.83942 1.83110 1.83683 1.89775 1.95989 1.89023 1.89275 1.92795 1.89556 2.17617 2.17316 2.03834 2.01972 1.92115 2.75246 1.90468 1.87511 1.85135 2.80610 1.84158 1.88668 1.85658 2.66633 2.18983 1.87192 1.99601 1.65102 1.78081 1.94279 1.80329 1.77156 1.89640 1.86781 1.80117 2.23529 1.73855 1.98994 1.85526 2.77524 2.23411 1.73385 1.86677 2.72279 1.81829 1.94140 1.80570 2.70370 3.10298 3.12836 2.92673 2.90331 3.01148 3.10024 3.19965 3.17046 3.03809 3.17050 0.98091 3.07547 -1.11464 -3.04318 -0.94572 1.15004 0.91839 -3.05980 -1.15817 1.14683 3.05128 -0.92690 0.17562 -0.13519 -1.49650 0.49197 0.83626 2.82473 1.46726 -0.50476 -0.85683 -2.82885 -2.98911 0.89882 0.78556 -1.22974 2.66724 0.66011 -1.31129 -1.42339 0.50482 0.52353 2.45174 0.41206 -1.55865 -2.68560 -0.58694 2.50614 -1.92167 0.08846 1.94383 -1.63400 0.22137 2.63247 -1.76118 -1.41829 0.47124 0.35246 2.24199 -1.87155 1.10563 -0.78760 -0.79931 -2.97123 0.27206 -1.79890 0.56860 2.91835 -1.19966 0.74287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000020 0.005762 0.001638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.792212e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1110.4437866867 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) -0.0353274206 0.000000 1.398039 0.000000 1.429923 2.298497 0.000000 1.402292 2.325599 2.297936 0.000000 1.481755 2.334585 2.392140 2.342647 0.000000 2.186201 2.629923 2.785241 3.322741 1.073031 0.000000 2.132507 3.258972 2.739794 2.601894 1.019632 1.715012 0.000000 3.070391 3.259643 1.971666 4.203725 3.678199 3.475255 4.127585 0.000000 5.504802 6.685235 4.771970 5.988293 5.005410 5.007834 4.310864 5.036838 0.000000 2.854177 4.065168 3.168513 1.813697 3.303553 4.323320 2.945978 5.103528 5.357023 0.000000 3.453500 4.722351 3.711952 3.549620 2.564341 3.096521 1.545729 5.068913 3.494621 3.024061 0.000000 3.823848 5.097666 3.734102 4.110854 3.014562 3.326005 2.082862 4.801386 2.524290 3.556558 0.978490 0.000000 3.392311 3.511646 3.682761 4.651809 2.464111 1.392047 2.958574 3.639907 5.274575 5.657696 4.087269 4.086763 0.000000 3.709359 4.035320 3.633234 4.974326 2.875672 1.918110 3.144785 3.314208 4.519361 5.767619 4.011841 3.773018 0.999178 0.000000 3.534941 4.884190 3.751756 3.276147 2.999492 3.741888 2.057916 5.326069 3.783273 2.300483 0.972486 1.558836 4.864605 4.803024 0.000000 3.496745 3.254930 3.746200 4.842644 2.921415 1.930022 3.621355 3.398232 5.963211 6.070882 4.887695 4.899087 0.973445 1.579375 5.585848 0.000000 4.549275 5.728266 3.865453 5.083509 4.063668 4.098379 3.410955 4.268021 0.962408 4.605481 2.783880 1.841492 4.472040 3.785258 3.127131 5.147677 0.000000 4.233996 5.460335 3.384202 4.628055 4.066165 4.280457 3.470381 3.947677 1.573936 4.043504 2.945025 2.161319 4.841719 4.225899 3.009888 5.410810 0.992305 0.000000 3.850991 3.897603 2.878205 5.077293 4.237485 3.803655 4.697907 0.967207 5.246073 5.993612 5.620536 5.267145 3.601981 3.161308 5.993507 3.259343 4.559571 4.395582 0.000000 3.822689 3.550743 3.161697 5.135827 4.173783 3.626827 4.805848 1.519129 5.958578 6.294145 5.922874 5.688074 3.284452 3.063847 6.353666 2.710238 5.217105 5.123805 0.969743 0.000000 3.598489 4.900055 3.691657 2.740228 3.833620 4.788173 3.246745 5.514608 4.883030 0.974963 2.838783 3.252912 6.060015 6.047281 1.938633 6.572511 4.253873 3.681429 6.367986 6.776509 0.000000 4.395327 5.621865 4.563592 3.345245 4.667669 5.659967 4.091565 6.410236 5.642525 1.557524 3.599879 4.063104 6.961172 6.985226 2.648813 7.472005 5.094183 4.513827 7.284874 7.687392 0.962268 0.000000 4.419100 4.984070 3.800430 5.590062 3.862504 3.188912 3.857015 3.085969 3.430686 6.039074 4.278912 3.680857 2.649590 1.665005 4.968350 3.039579 2.885987 3.360829 2.796854 3.166305 6.125889 7.080306 0.000000 4.205946 4.645583 3.384043 5.423464 3.977411 3.369626 4.129245 2.261303 3.871315 6.003555 4.722625 4.172531 2.923384 2.067981 5.291526 3.037245 3.281600 3.492405 1.861435 2.357875 6.170185 7.128467 0.978625 0.000000 4.334392 5.148333 3.645176 5.332826 3.773045 3.328475 3.533992 3.303197 2.475879 5.499873 3.651512 2.923283 3.150490 2.244961 4.279312 3.691908 1.918645 2.460060 3.246460 3.776354 5.458479 6.394553 0.973149 1.561769 0.000000 3.610361 2.762916 3.731128 4.920542 3.800618 3.180530 4.703758 3.040540 7.126951 6.448380 6.120400 6.176507 2.826202 3.236896 6.612351 1.924638 6.274497 6.272583 2.919894 2.027247 7.112677 7.968815 4.225099 3.769033 4.879932 0.000000 4.412532 3.376599 4.610964 5.650392 4.631708 4.017029 5.570936 3.870090 8.070460 7.264003 7.019727 7.110383 3.580917 4.053718 7.512426 2.628562 7.227403 7.231498 3.674534 2.722325 7.973516 8.803126 5.072420 4.611973 5.782550 0.962211 0.000000 2.879655 1.845414 3.208078 4.097986 3.299501 2.929253 4.266166 2.998601 7.109210 5.724255 5.747570 5.920129 3.018288 3.532050 6.135605 2.293765 6.203054 6.098610 3.184399 2.445006 6.460995 7.270401 4.559951 4.114514 5.058523 0.973373 1.555531 0.000000 3.812459 5.033401 2.832262 3.862203 4.211435 4.712918 3.784895 3.797882 3.213508 3.145893 3.539697 3.150386 5.551981 5.123422 3.193661 5.945502 2.676382 1.704743 4.516362 5.242382 2.866842 3.621196 4.491036 4.308993 3.768970 6.358747 7.283644 5.984740 0.000000 3.052682 4.172570 1.928953 3.268164 3.667351 4.145921 3.462956 2.961745 3.721839 3.011144 3.630108 3.359885 4.994226 4.644112 3.391078 5.269398 3.015756 2.157039 3.768483 4.432359 3.042086 3.868354 4.176814 3.853617 3.623715 5.496971 6.402319 5.091091 0.968984 0.000000 3.749981 5.053790 3.082901 3.470227 4.134788 4.819380 3.613864 4.439326 3.665612 2.376543 3.230849 3.061687 5.835845 5.534603 2.649471 6.283516 3.116879 2.246147 5.230606 5.862935 1.955364 2.657718 5.122574 5.027409 4.383175 6.738433 7.654517 6.255138 0.972091 1.523822 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:.0992,-1.541,-.0351;1.2945,-2.2587,-.1388;.0369,-.5956,-1.1061;-1.0282,-2.3716,-.1101;.087,-.8443,1.2726;.94,-.2358,1.504;-.7716,-.3435,1.4995;1.4913,.5119,-1.8448;-2.0494,3.5256,.0919;-2.7425,-1.7808,-.1523;-2.0665,.4577,1.7653;-1.9825,1.3457,1.363;2.018,.6084,1.7555;1.788,1.474,1.3128;-2.7873,.0129,1.2875;2.7932,.2562,1.2837;-1.6065,2.6726,.1427;-1.8973,2.1427,-.6442;2.2236,1.1422,-1.8007;2.9386,.626,-1.3972;-3.4761,-1.14,-.1107;-4.2939,-1.6468,-.1239;1.2741,2.7046,.3158;1.5869,2.3598,-.545;.3064,2.7794,.2446;3.6274,-.7788,-.1081;4.4973,-1.19,-.0997;2.9747,-1.4967,-.1844;-2.2856,.8961,-1.7403;-1.4674,.3823,-1.8143;-2.9131,.2666,-1.3468; 0.5799740 0.4191892 0.3306965 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= 1.67D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99624003238 -1012.99624003 1 1.009876112479e+03 -4.622283703601e+03 1.489002891824e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 82.53% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 4.54D+01 1.14D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.86D+00 2.09D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.98D-02 1.46D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 8.13D-05 1.02D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.45D-07 4.28D-05. 70 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.40D-10 8.31D-07. 8 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.09D-13 2.75D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.22D-16 1.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 545 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.369 -0.539 93.416 0.014 0.603 82.607 117.792 -0.742 111.536 0.242 0.673 100.131 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10034.300S Thu Sep 29 20:38:59 2022 -24.66852 -24.66757 -24.66633 -19.17256 -19.16923 -19.16628 -19.15385 -19.14556 -19.14119 -19.13964 -19.12477 -19.11574 -6.88665 -1.22457 -1.18306 -1.17923 -1.07323 -1.06197 -1.05548 -1.04713 -1.03506 -1.02865 -1.02450 -1.01701 -1.00002 -0.61328 -0.59480 -0.58907 -0.58263 -0.57109 -0.56176 -0.55478 -0.55121 -0.54442 -0.53299 -0.53153 -0.52364 -0.51841 -0.46005 -0.45293 -0.44835 -0.44753 -0.43683 -0.43428 -0.42126 -0.41686 -0.41401 -0.40879 -0.40427 -0.39705 -0.38988 -0.38208 -0.37862 -0.36567 -0.35851 -0.35019 -0.34406 -0.34080 -0.33620 -0.32289 -0.30988 -0.02220 -0.01003 0.01094 0.03095 0.04235 0.04908 0.06629 0.07697 0.07820 0.08484 0.09312 0.09892 0.11779 0.12207 0.12797 0.13552 0.13693 0.13994 0.14637 0.15240 0.15658 0.16415 0.16502 0.17674 0.17892 0.18449 0.18790 0.19354 0.19897 0.20625 0.20903 0.21350 0.21406 0.21870 0.22336 0.22462 0.23423 0.23757 0.24055 0.24211 0.24741 0.25554 0.26041 0.26889 0.27130 0.27377 0.27882 0.28363 0.28742 0.29253 0.30207 0.30570 0.31128 0.31683 0.31934 0.32942 0.34581 0.35235 0.36337 0.37226 0.38337 0.39031 0.40011 0.40552 0.42571 0.42732 0.44477 0.44973 0.46987 0.47704 0.49419 0.49728 0.50433 0.50769 0.52168 0.52665 0.53081 0.53485 0.54512 0.55583 0.56436 0.57308 0.58263 0.59658 0.60177 0.61441 0.61913 0.63045 0.63850 0.64706 0.65566 0.66791 0.67212 0.67712 0.70455 0.77405 0.90817 0.92529 0.93828 0.94912 0.95142 0.95701 0.96961 0.97333 0.98540 1.00153 1.01087 1.01721 1.01921 1.02761 1.02866 1.03395 1.03866 1.04198 1.05054 1.05538 1.06356 1.06781 1.08038 1.09318 1.09795 1.12831 1.14089 1.15192 1.17712 1.23089 1.23535 1.24934 1.25069 1.25943 1.27596 1.28250 1.29262 1.31044 1.31586 1.32384 1.33581 1.33785 1.35632 1.35997 1.36627 1.37436 1.37559 1.38116 1.39615 1.40034 1.41261 1.43623 1.44143 1.44941 1.46386 1.46651 1.48919 1.50295 1.50848 1.51806 1.52331 1.52953 1.53993 1.55917 1.56933 1.57703 1.59505 1.59848 1.62661 1.63153 1.64238 1.65340 1.66617 1.68798 1.70301 1.72680 1.73048 1.74025 1.76330 1.77103 1.78437 1.80479 1.82426 1.85054 1.87512 1.97285 1.97349 2.00564 2.00759 2.02248 2.09004 2.10933 2.12140 2.12933 2.15993 2.19295 2.20897 2.22846 2.23529 2.25643 2.25881 2.28487 2.29938 2.32549 2.34571 2.36725 2.38014 2.39414 2.40777 2.43816 2.46538 2.48330 2.52015 2.58076 2.60377 2.64116 2.64807 2.65148 2.67444 2.67970 2.72716 2.74428 2.75670 2.80154 2.83619 2.84654 2.88162 2.92108 3.03999 3.05425 3.06783 3.09347 3.10620 3.10797 3.11488 3.12071 3.12676 3.13511 3.14997 3.15880 3.16511 3.17698 3.20013 3.21999 3.23054 3.28007 3.28508 3.29837 3.30322 3.31460 3.32095 3.34028 3.34476 3.36114 3.46530 3.61147 3.64835 3.67781 3.68827 3.69740 3.70285 3.72759 3.74393 3.77299 3.78787 3.80271 3.80906 3.81817 3.82647 3.83381 3.87124 3.87765 3.88052 3.88465 3.89285 3.90622 3.91109 3.91671 3.93444 3.93674 3.93852 3.96487 4.06832 4.21734 4.24069 4.38316 4.64251 4.66273 4.95357 4.96422 4.97842 4.99666 5.00948 5.02835 5.05284 5.05641 5.09814 5.32758 5.35619 5.37278 5.39867 5.41592 5.42192 5.44627 5.47709 5.57311 5.61604 5.61948 5.62869 5.63985 5.64894 5.67003 5.68248 5.72982 5.84269 6.32225 6.32450 6.38106 6.41800 6.43344 6.46422 6.55408 6.63661 6.70078 14.54143 49.87012 49.87438 49.87793 49.90803 49.91188 49.92264 49.93250 49.94446 49.96976 66.82462 66.83136 66.84977 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 0.918081 -0.345126 -0.458948 -0.345666 -0.899489 0.577571 0.539816 0.265495 0.306620 0.291478 -0.653623 0.356001 -0.705383 0.403279 0.328782 0.342429 -0.753409 0.406251 -0.565394 0.319082 -0.673499 0.326982 -0.672929 0.350372 0.365374 -0.669114 0.320814 0.291118 -0.563130 0.270358 0.325805 -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 0.918081 -0.345126 -0.458948 -0.345666 0.217898 0.031160 0.040326 -0.040537 0.019183 -0.055039 0.042817 -0.057182 0.033033 -0.00000 -8.90683541e-01 -5.32271505e-01 -1.25574676e-01 1.02368881e+02 -5.38796784e-01 9.34156766e+01 1.37644583e-02 6.02993627e-01 8.26065439e+01 -3.7051 -0.0009 -0.0004 0.0008 2.6703 5.0239 42.8531 50.8465 61.9215 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 42.8500 50.8462 61.9211 64.7709 81.6226 83.4440 90.5400 95.4708 113.0914 131.1978 145.1215 153.5351 158.9516 162.6040 177.4192 198.1714 202.9549 208.6719 217.1795 225.7350 259.2372 272.4204 273.3196 285.1340 292.8043 315.0497 346.9223 359.5879 366.9979 379.6010 412.1741 427.6933 429.8717 464.9764 483.4577 499.1837 508.9890 515.3201 522.0519 554.5311 605.6255 625.3978 642.0256 656.8006 678.8488 690.8870 736.8437 738.5826 747.2717 772.3278 806.5206 851.8876 936.3034 960.9134 996.2633 1027.6446 1060.8737 1108.0341 1281.0053 1365.8342 1628.2208 1629.9780 1646.3668 1684.0204 1694.1456 1698.1160 1718.9173 1733.4201 1809.7932 1979.2221 2799.5328 3172.2628 3283.0289 3549.5888 3558.8885 3630.8825 3648.3508 3666.8095 3674.3003 3679.3771 3705.0352 3731.5544 3771.3568 3806.1453 3872.8286 3882.0618 3884.3457 7.2832 6.2028 8.2629 9.2018 7.2326 6.4550 7.5390 6.8205 7.6520 5.8435 5.9978 5.7450 4.6590 4.8601 4.8227 6.4429 5.9758 5.3837 5.7556 6.5611 3.4174 4.3318 1.5459 1.9771 2.0164 6.0590 1.1024 1.2727 4.2647 1.0846 2.6667 1.4362 1.0943 1.0784 1.0941 9.5136 1.6137 6.6817 1.9926 1.0596 1.0643 1.0886 1.0776 1.0767 1.0683 1.0771 1.1107 3.6126 1.1065 1.1802 1.0940 1.0665 1.0780 5.3420 1.1089 6.6706 3.6157 1.2635 1.0872 1.1532 1.0797 1.0793 1.0727 1.0760 1.0736 1.0703 1.0682 1.0655 1.0550 1.1457 1.0738 1.0685 1.0662 1.0575 1.0577 1.0591 1.0618 1.0687 1.0651 1.0614 1.0610 1.0510 1.0741 1.0763 1.0666 1.0709 1.0720 0.0079 0.0094 0.0187 0.0227 0.0284 0.0265 0.0364 0.0366 0.0577 0.0593 0.0744 0.0798 0.0694 0.0757 0.0894 0.1491 0.1450 0.1381 0.1599 0.1970 0.1353 0.1894 0.0680 0.0947 0.1019 0.3543 0.0782 0.0970 0.3384 0.0921 0.2669 0.1548 0.1191 0.1374 0.1507 1.3967 0.2463 1.0454 0.3200 0.1920 0.2300 0.2508 0.2617 0.2737 0.2900 0.3029 0.3553 1.1611 0.3640 0.4148 0.4193 0.4560 0.5568 2.9062 0.6485 4.1505 2.3975 0.9140 1.0512 1.2675 1.6864 1.6895 1.7132 1.7979 1.8156 1.8183 1.8595 1.8863 2.0359 2.6442 4.9585 6.3350 6.7707 7.8502 7.8931 8.2268 8.3269 8.4664 8.4717 8.4661 8.5815 8.6227 9.0011 9.1865 9.4255 9.5092 9.5301 2.3483 1.1273 1.5452 1.7278 1.5456 0.2348 0.7964 0.3292 0.3987 3.6526 0.0804 1.2682 11.5779 1.8759 3.3769 3.5650 60.4675 6.0730 6.0117 9.9181 48.3563 45.3863 19.8473 62.4520 23.7962 13.4188 22.6079 32.0784 24.1735 17.2807 184.6575 10.2091 49.4210 5.1110 137.2601 2.1062 7.5642 88.2097 42.9816 76.0501 71.9853 141.2606 126.7117 204.9039 238.0766 137.2764 132.3476 6.8985 288.9690 119.0441 244.8793 17.1180 238.0582 166.7638 130.4688 427.4732 366.4738 127.1233 254.0109 32.5472 74.9774 142.0402 100.3697 14.2722 41.2152 24.4342 112.9658 14.5375 65.4171 2879.2861 1501.8797 1054.4593 804.5549 344.7637 503.4767 197.2118 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oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF1 gas 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 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3.533992 3.303197 2.475879 5.499873 3.651512 2.923283 3.150490 2.244961 4.279312 3.691908 1.918645 2.460060 3.246460 3.776354 5.458479 6.394553 0.973149 1.561769 0.000000 3.610361 2.762916 3.731128 4.920542 3.800618 3.180530 4.703758 3.040540 7.126951 6.448380 6.120400 6.176507 2.826202 3.236896 6.612351 1.924638 6.274497 6.272583 2.919894 2.027247 7.112677 7.968815 4.225099 3.769033 4.879932 0.000000 4.412532 3.376599 4.610964 5.650392 4.631708 4.017029 5.570936 3.870090 8.070460 7.264003 7.019727 7.110383 3.580917 4.053718 7.512426 2.628562 7.227403 7.231498 3.674534 2.722325 7.973516 8.803126 5.072420 4.611973 5.782550 0.962211 0.000000 2.879655 1.845414 3.208078 4.097986 3.299501 2.929253 4.266166 2.998601 7.109210 5.724255 5.747570 5.920129 3.018288 3.532050 6.135605 2.293765 6.203054 6.098610 3.184399 2.445006 6.460995 7.270401 4.559951 4.114514 5.058523 0.973373 1.555531 0.000000 3.812459 5.033401 2.832262 3.862203 4.211435 4.712918 3.784895 3.797882 3.213508 3.145893 3.539697 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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:.0992,-1.541,-.0351;1.2945,-2.2587,-.1388;.0369,-.5956,-1.1061;-1.0282,-2.3716,-.1101;.087,-.8443,1.2726;.94,-.2358,1.504;-.7716,-.3435,1.4995;1.4913,.5119,-1.8448;-2.0494,3.5256,.0919;-2.7425,-1.7808,-.1523;-2.0665,.4577,1.7653;-1.9825,1.3457,1.363;2.018,.6084,1.7555;1.788,1.474,1.3128;-2.7873,.0129,1.2875;2.7932,.2562,1.2837;-1.6065,2.6726,.1427;-1.8973,2.1427,-.6442;2.2236,1.1422,-1.8007;2.9386,.626,-1.3972;-3.4761,-1.14,-.1107;-4.2939,-1.6468,-.1239;1.2741,2.7046,.3158;1.5869,2.3598,-.545;.3064,2.7794,.2446;3.6274,-.7788,-.1081;4.4973,-1.19,-.0997;2.9747,-1.4967,-.1844;-2.2856,.8961,-1.7403;-1.4674,.3823,-1.8143;-2.9131,.2666,-1.3468; 0.5799740 0.4191892 0.3306965 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= 1.67D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99624003233 -1012.99624003 1 1.009876122878e+03 -4.622283707175e+03 1.489002884998e+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. PT111.600S Thu Sep 29 20:39:14 2022 -24.66852 -24.66757 -24.66633 -19.17256 -19.16923 -19.16628 -19.15385 -19.14556 -19.14120 -19.13964 -19.12477 -19.11574 -6.88665 -1.22457 -1.18306 -1.17923 -1.07323 -1.06197 -1.05548 -1.04713 -1.03506 -1.02865 -1.02450 -1.01701 -1.00002 -0.61328 -0.59480 -0.58907 -0.58263 -0.57109 -0.56176 -0.55478 -0.55121 -0.54442 -0.53299 -0.53153 -0.52364 -0.51841 -0.46005 -0.45293 -0.44835 -0.44753 -0.43683 -0.43428 -0.42126 -0.41686 -0.41401 -0.40879 -0.40427 -0.39705 -0.38988 -0.38208 -0.37862 -0.36566 -0.35851 -0.35019 -0.34406 -0.34080 -0.33620 -0.32289 -0.30988 -0.02220 -0.01003 0.01094 0.03095 0.04235 0.04908 0.06629 0.07697 0.07820 0.08484 0.09312 0.09892 0.11779 0.12207 0.12797 0.13552 0.13693 0.13994 0.14637 0.15240 0.15658 0.16415 0.16502 0.17674 0.17892 0.18449 0.18790 0.19354 0.19897 0.20625 0.20903 0.21350 0.21406 0.21870 0.22336 0.22462 0.23423 0.23757 0.24055 0.24211 0.24741 0.25554 0.26041 0.26889 0.27130 0.27377 0.27882 0.28363 0.28742 0.29253 0.30207 0.30570 0.31128 0.31683 0.31934 0.32942 0.34581 0.35235 0.36337 0.37226 0.38337 0.39031 0.40011 0.40552 0.42571 0.42732 0.44477 0.44973 0.46987 0.47704 0.49419 0.49728 0.50433 0.50769 0.52168 0.52665 0.53081 0.53485 0.54512 0.55583 0.56436 0.57308 0.58263 0.59658 0.60177 0.61441 0.61913 0.63045 0.63850 0.64706 0.65566 0.66791 0.67212 0.67712 0.70455 0.77405 0.90817 0.92529 0.93828 0.94912 0.95142 0.95701 0.96961 0.97333 0.98540 1.00153 1.01087 1.01721 1.01921 1.02761 1.02866 1.03395 1.03866 1.04198 1.05054 1.05538 1.06356 1.06781 1.08038 1.09318 1.09795 1.12831 1.14089 1.15192 1.17712 1.23089 1.23535 1.24934 1.25069 1.25943 1.27596 1.28250 1.29262 1.31044 1.31586 1.32384 1.33581 1.33785 1.35632 1.35997 1.36627 1.37436 1.37559 1.38116 1.39615 1.40034 1.41261 1.43623 1.44143 1.44941 1.46386 1.46651 1.48919 1.50295 1.50848 1.51806 1.52331 1.52953 1.53993 1.55917 1.56933 1.57703 1.59505 1.59848 1.62661 1.63153 1.64238 1.65340 1.66617 1.68798 1.70301 1.72680 1.73048 1.74025 1.76330 1.77103 1.78437 1.80479 1.82426 1.85054 1.87512 1.97285 1.97349 2.00564 2.00759 2.02248 2.09004 2.10933 2.12140 2.12933 2.15993 2.19295 2.20897 2.22846 2.23529 2.25643 2.25881 2.28487 2.29938 2.32549 2.34571 2.36725 2.38014 2.39414 2.40777 2.43816 2.46538 2.48330 2.52015 2.58076 2.60377 2.64116 2.64807 2.65148 2.67444 2.67970 2.72716 2.74428 2.75670 2.80154 2.83619 2.84654 2.88162 2.92108 3.03999 3.05425 3.06783 3.09347 3.10620 3.10797 3.11488 3.12071 3.12676 3.13511 3.14997 3.15880 3.16511 3.17698 3.20013 3.21999 3.23054 3.28007 3.28508 3.29837 3.30322 3.31460 3.32095 3.34028 3.34476 3.36114 3.46530 3.61147 3.64835 3.67781 3.68827 3.69740 3.70285 3.72759 3.74393 3.77299 3.78787 3.80271 3.80906 3.81817 3.82647 3.83381 3.87124 3.87765 3.88052 3.88465 3.89285 3.90622 3.91109 3.91671 3.93444 3.93674 3.93852 3.96487 4.06832 4.21734 4.24069 4.38316 4.64251 4.66273 4.95357 4.96422 4.97842 4.99666 5.00948 5.02835 5.05284 5.05641 5.09814 5.32758 5.35619 5.37278 5.39867 5.41592 5.42192 5.44627 5.47709 5.57311 5.61604 5.61948 5.62869 5.63985 5.64894 5.67003 5.68248 5.72982 5.84269 6.32225 6.32450 6.38106 6.41800 6.43344 6.46422 6.55408 6.63661 6.70078 14.54143 49.87012 49.87438 49.87793 49.90803 49.91188 49.92264 49.93250 49.94446 49.96976 66.82462 66.83136 66.84977 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 0.918081 -0.345126 -0.458949 -0.345666 -0.899490 0.577571 0.539816 0.265494 0.306620 0.291478 -0.653623 0.356001 -0.705383 0.403280 0.328782 0.342430 -0.753408 0.406251 -0.565394 0.319082 -0.673499 0.326982 -0.672929 0.350372 0.365374 -0.669113 0.320813 0.291118 -0.563130 0.270358 0.325805 -0.00000 -2.2639 -1.3529 -0.3192 2.6566 -52.1822 -82.5791 -95.9729 -8.2816 0.0702 1.7407 24.7292 -5.6677 -19.0615 -8.2816 0.0702 1.7407 4.5135 14.4370 -7.1537 -47.1591 -64.6956 0.9932 -0.9055 -17.3454 -0.9532 -1.5871 -1340.7065 -1269.7758 -784.4815 -23.2199 0.5558 -139.3700 -3.0060 4.3401 25.4228 -438.9409 -560.8862 -352.7511 26.2754 -4.6321 -7.6185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 29-Sep-2022 0 Wavefunction 9Agua-BF3 CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.99624 RMSD=4.839e-09 Dipole=0.901288,-0.5133596,0.1286052 Quadrupole=18.1767493,-4.1519208,-14.0248284,6.4495087,-0.860544,-1.8436187 PG=C01 [X(B1F3H18O9)] 0 -0.0754731243 -1.4745556233 0.1065280035 0 -1.257014429 -2.2048735294 0.2649899721 0 -0.0060400069 -0.4845315437 1.1359508915 0 1.066072297 -2.2844984169 0.1919146941 0 -0.1010327226 -0.8327943268 -1.2287946284 0 -0.9679746178 -0.2471171508 -1.4671018187 0 0.744854557 -0.3292052231 -1.4943532344 0 -1.4621392988 0.6311149377 1.8588427567 0 1.9905534813 3.613541125 -0.2751178044 0 2.7714058193 -1.6672511446 0.1734321856 0 2.0213569667 0.479238665 -1.8202959335 0 1.9317468934 1.3819131939 -1.453428816 0 -2.0639205176 0.5697943269 -1.7304497284 0 -1.838474724 1.4564816584 -1.328808242 0 2.7586707321 0.0653764553 -1.3398623741 0 -2.823745037 0.2262157933 -1.2282380243 0 1.5601504913 2.7527601718 -0.2813421038 0 1.8752857243 2.2604002304 0.5204942477 0 -2.204960951 1.2481451203 1.8042660402 0 -2.9198320534 0.7050615494 1.4376324528 0 3.4938905033 -1.017953238 0.0898746124 0 4.3196974347 -1.5116332968 0.1066669836 0 -1.3235578487 2.7349092617 -0.3946098313 0 -1.6132212439 2.4217501999 0.4861475687 0 -0.3559352388 2.8269058205 -0.3470415311 0 -3.6129484651 -0.7621423957 0.2224641101 0 -4.4762522476 -1.1862035137 0.2494726556 0 -2.9475892468 -1.4665998356 0.3146145946 0 2.3053994543 1.0664713441 1.6587749663 0 1.4970295676 0.5441329696 1.771160172 0 2.9345042592 0.4304413053 1.2784399795 Gaussian 16 29-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 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:-.0755,-1.4746,.1065;-1.257,-2.2049,.265;-.006,-.4845,1.136;1.0661,-2.2845,.1919;-.101,-.8328,-1.2288;-.968,-.2471,-1.4671;.7449,-.3292,-1.4944;-1.4621,.6311,1.8588;1.9906,3.6135,-.2751;2.7714,-1.6673,.1734;2.0214,.4792,-1.8203;1.9317,1.3819,-1.4534;-2.0639,.5698,-1.7305;-1.8385,1.4565,-1.3288;2.7587,.0654,-1.3399;-2.8237,.2262,-1.2282;1.5601,2.7528,-.2813;1.8753,2.2604,.5205;-2.205,1.2481,1.8043;-2.9198,.7051,1.4376;3.4939,-1.018,.0899;4.3197,-1.5116,.1067;-1.3236,2.7349,-.3946;-1.6132,2.4217,.4861;-.3559,2.8269,-.347;-3.6129,-.7621,.2225;-4.4763,-1.1862,.2495;-2.9476,-1.4666,.3146;2.3054,1.0665,1.6588;1.497,.5441,1.7712;2.9345,.4304,1.2784; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF1 gas 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 1110.4437866867 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) -0.0353274206 0.000000 1.398039 0.000000 1.429923 2.298497 0.000000 1.402292 2.325599 2.297936 0.000000 1.481755 2.334585 2.392140 2.342647 0.000000 2.186201 2.629923 2.785241 3.322741 1.073031 0.000000 2.132507 3.258972 2.739794 2.601894 1.019632 1.715012 0.000000 3.070391 3.259643 1.971666 4.203725 3.678199 3.475255 4.127585 0.000000 5.504802 6.685235 4.771970 5.988293 5.005410 5.007834 4.310864 5.036838 0.000000 2.854177 4.065168 3.168513 1.813697 3.303553 4.323320 2.945978 5.103528 5.357023 0.000000 3.453500 4.722351 3.711952 3.549620 2.564341 3.096521 1.545729 5.068913 3.494621 3.024061 0.000000 3.823848 5.097666 3.734102 4.110854 3.014562 3.326005 2.082862 4.801386 2.524290 3.556558 0.978490 0.000000 3.392311 3.511646 3.682761 4.651809 2.464111 1.392047 2.958574 3.639907 5.274575 5.657696 4.087269 4.086763 0.000000 3.709359 4.035320 3.633234 4.974326 2.875672 1.918110 3.144785 3.314208 4.519361 5.767619 4.011841 3.773018 0.999178 0.000000 3.534941 4.884190 3.751756 3.276147 2.999492 3.741888 2.057916 5.326069 3.783273 2.300483 0.972486 1.558836 4.864605 4.803024 0.000000 3.496745 3.254930 3.746200 4.842644 2.921415 1.930022 3.621355 3.398232 5.963211 6.070882 4.887695 4.899087 0.973445 1.579375 5.585848 0.000000 4.549275 5.728266 3.865453 5.083509 4.063668 4.098379 3.410955 4.268021 0.962408 4.605481 2.783880 1.841492 4.472040 3.785258 3.127131 5.147677 0.000000 4.233996 5.460335 3.384202 4.628055 4.066165 4.280457 3.470381 3.947677 1.573936 4.043504 2.945025 2.161319 4.841719 4.225899 3.009888 5.410810 0.992305 0.000000 3.850991 3.897603 2.878205 5.077293 4.237485 3.803655 4.697907 0.967207 5.246073 5.993612 5.620536 5.267145 3.601981 3.161308 5.993507 3.259343 4.559571 4.395582 0.000000 3.822689 3.550743 3.161697 5.135827 4.173783 3.626827 4.805848 1.519129 5.958578 6.294145 5.922874 5.688074 3.284452 3.063847 6.353666 2.710238 5.217105 5.123805 0.969743 0.000000 3.598489 4.900055 3.691657 2.740228 3.833620 4.788173 3.246745 5.514608 4.883030 0.974963 2.838783 3.252912 6.060015 6.047281 1.938633 6.572511 4.253873 3.681429 6.367986 6.776509 0.000000 4.395327 5.621865 4.563592 3.345245 4.667669 5.659967 4.091565 6.410236 5.642525 1.557524 3.599879 4.063104 6.961172 6.985226 2.648813 7.472005 5.094183 4.513827 7.284874 7.687392 0.962268 0.000000 4.419100 4.984070 3.800430 5.590062 3.862504 3.188912 3.857015 3.085969 3.430686 6.039074 4.278912 3.680857 2.649590 1.665005 4.968350 3.039579 2.885987 3.360829 2.796854 3.166305 6.125889 7.080306 0.000000 4.205946 4.645583 3.384043 5.423464 3.977411 3.369626 4.129245 2.261303 3.871315 6.003555 4.722625 4.172531 2.923384 2.067981 5.291526 3.037245 3.281600 3.492405 1.861435 2.357875 6.170185 7.128467 0.978625 0.000000 4.334392 5.148333 3.645176 5.332826 3.773045 3.328475 3.533992 3.303197 2.475879 5.499873 3.651512 2.923283 3.150490 2.244961 4.279312 3.691908 1.918645 2.460060 3.246460 3.776354 5.458479 6.394553 0.973149 1.561769 0.000000 3.610361 2.762916 3.731128 4.920542 3.800618 3.180530 4.703758 3.040540 7.126951 6.448380 6.120400 6.176507 2.826202 3.236896 6.612351 1.924638 6.274497 6.272583 2.919894 2.027247 7.112677 7.968815 4.225099 3.769033 4.879932 0.000000 4.412532 3.376599 4.610964 5.650392 4.631708 4.017029 5.570936 3.870090 8.070460 7.264003 7.019727 7.110383 3.580917 4.053718 7.512426 2.628562 7.227403 7.231498 3.674534 2.722325 7.973516 8.803126 5.072420 4.611973 5.782550 0.962211 0.000000 2.879655 1.845414 3.208078 4.097986 3.299501 2.929253 4.266166 2.998601 7.109210 5.724255 5.747570 5.920129 3.018288 3.532050 6.135605 2.293765 6.203054 6.098610 3.184399 2.445006 6.460995 7.270401 4.559951 4.114514 5.058523 0.973373 1.555531 0.000000 3.812459 5.033401 2.832262 3.862203 4.211435 4.712918 3.784895 3.797882 3.213508 3.145893 3.539697 3.150386 5.551981 5.123422 3.193661 5.945502 2.676382 1.704743 4.516362 5.242382 2.866842 3.621196 4.491036 4.308993 3.768970 6.358747 7.283644 5.984740 0.000000 3.052682 4.172570 1.928953 3.268164 3.667351 4.145921 3.462956 2.961745 3.721839 3.011144 3.630108 3.359885 4.994226 4.644112 3.391078 5.269398 3.015756 2.157039 3.768483 4.432359 3.042086 3.868354 4.176814 3.853617 3.623715 5.496971 6.402319 5.091091 0.968984 0.000000 3.749981 5.053790 3.082901 3.470227 4.134788 4.819380 3.613864 4.439326 3.665612 2.376543 3.230849 3.061687 5.835845 5.534603 2.649471 6.283516 3.116879 2.246147 5.230606 5.862935 1.955364 2.657718 5.122574 5.027409 4.383175 6.738433 7.654517 6.255138 0.972091 1.523822 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:.0992,-1.541,-.0351;1.2945,-2.2587,-.1388;.0369,-.5956,-1.1061;-1.0282,-2.3716,-.1101;.087,-.8443,1.2726;.94,-.2358,1.504;-.7716,-.3435,1.4995;1.4913,.5119,-1.8448;-2.0494,3.5256,.0919;-2.7425,-1.7808,-.1523;-2.0665,.4577,1.7653;-1.9825,1.3457,1.363;2.018,.6084,1.7555;1.788,1.474,1.3128;-2.7873,.0129,1.2875;2.7932,.2562,1.2837;-1.6065,2.6726,.1427;-1.8973,2.1427,-.6442;2.2236,1.1422,-1.8007;2.9386,.626,-1.3972;-3.4761,-1.14,-.1107;-4.2939,-1.6468,-.1239;1.2741,2.7046,.3158;1.5869,2.3598,-.545;.3064,2.7794,.2446;3.6274,-.7788,-.1081;4.4973,-1.19,-.0997;2.9747,-1.4967,-.1844;-2.2856,.8961,-1.7403;-1.4674,.3823,-1.8143;-2.9131,.2666,-1.3468; 0.5799740 0.4191892 0.3306965 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= 1.67D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99624003233 -1012.99624003 1 1.009876122878e+03 -4.622283707175e+03 1.489002884998e+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 7.1628 173.09 0.0159 0.000 61 62 0.65624 61 63 0.21452 61 64 0.10390 -1012.73301173 2 Singlet-A 7.4590 166.22 0.0220 0.000 60 62 0.54559 60 63 0.27880 61 62 -0.13917 61 63 0.28977 3 Singlet-A 7.5833 163.50 0.0042 0.000 60 62 -0.31861 61 62 -0.16729 61 63 0.59537 4 Singlet-A 7.6838 161.36 0.0440 0.000 59 62 0.68061 59 63 -0.11548 5 Singlet-A 7.8755 157.43 0.0041 0.000 60 62 -0.27632 60 63 0.62360 6 Singlet-A 7.9142 156.66 0.0283 0.000 56 62 0.11409 57 62 0.53320 57 63 -0.11753 58 62 0.38901 7 Singlet-A 7.9661 155.64 0.0239 0.000 56 62 0.13141 57 62 -0.40519 58 62 0.45927 58 63 0.20283 61 64 -0.14713 8 Singlet-A 8.0565 153.89 0.0194 0.000 56 62 0.26269 61 62 -0.11677 61 64 0.61483 9 Singlet-A 8.0843 153.37 0.0225 0.000 54 62 0.10479 55 62 0.11887 55 63 0.14422 56 62 0.51868 56 64 0.15719 58 62 -0.15143 58 63 -0.22491 61 64 -0.23491 10 Singlet-A 8.1914 151.36 0.0472 0.000 55 62 0.35691 55 63 0.47905 56 62 -0.16805 58 62 0.20314 58 63 -0.15358 11 Singlet-A 8.2308 150.63 0.0586 0.000 54 62 0.60158 54 63 -0.24623 54 64 -0.12172 56 62 -0.14897 59 63 -0.10893 12 Singlet-A 8.3406 148.65 0.0092 0.000 55 62 0.11810 55 63 0.15982 58 62 -0.13212 58 63 0.27985 59 63 0.56407 13 Singlet-A 8.3625 148.26 0.0019 0.000 55 62 0.10620 55 63 0.14589 58 62 -0.14725 58 63 0.52316 59 63 -0.34958 14 Singlet-A 8.4700 146.38 0.0130 0.000 60 62 -0.10167 60 64 0.64640 61 65 -0.20395 15 Singlet-A 8.5405 145.17 0.0059 0.000 56 63 0.10077 57 63 0.66035 57 64 0.10024 58 63 0.10804 16 Singlet-A 8.5990 144.18 0.0027 0.000 60 64 0.22691 61 65 0.64084 17 Singlet-A 8.6612 143.15 0.0226 0.000 56 64 0.10513 57 64 -0.10015 59 63 -0.12325 59 64 0.63871 18 Singlet-A 8.7398 141.86 0.0033 0.000 56 63 0.66699 56 64 0.10074 57 63 -0.11144 19 Singlet-A 8.7545 141.62 0.0042 0.000 52 62 -0.10812 55 62 0.55088 55 63 -0.36662 20 Singlet-A 8.7935 140.99 0.0229 0.000 55 62 0.11198 56 62 0.20580 56 64 -0.36406 56 67 0.10992 57 64 0.45909 59 64 0.18363 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1.77103 1.78437 1.80479 1.82426 1.85054 1.87512 1.97285 1.97349 2.00564 2.00759 2.02248 2.09004 2.10933 2.12140 2.12933 2.15993 2.19295 2.20897 2.22846 2.23529 2.25643 2.25881 2.28487 2.29938 2.32549 2.34571 2.36725 2.38014 2.39414 2.40777 2.43816 2.46538 2.48330 2.52015 2.58076 2.60377 2.64116 2.64807 2.65148 2.67444 2.67970 2.72716 2.74428 2.75670 2.80154 2.83619 2.84654 2.88162 2.92108 3.03999 3.05425 3.06783 3.09347 3.10620 3.10797 3.11488 3.12071 3.12676 3.13511 3.14997 3.15880 3.16511 3.17698 3.20013 3.21999 3.23054 3.28007 3.28508 3.29837 3.30322 3.31460 3.32095 3.34028 3.34476 3.36114 3.46530 3.61147 3.64835 3.67781 3.68827 3.69740 3.70285 3.72759 3.74393 3.77299 3.78787 3.80271 3.80906 3.81817 3.82647 3.83381 3.87124 3.87765 3.88052 3.88465 3.89285 3.90622 3.91109 3.91671 3.93444 3.93674 3.93852 3.96487 4.06832 4.21734 4.24069 4.38316 4.64251 4.66273 4.95357 4.96422 4.97842 4.99666 5.00948 5.02835 5.05284 5.05641 5.09814 5.32758 5.35619 5.37278 5.39867 5.41592 5.42192 5.44627 5.47709 5.57311 5.61604 5.61948 5.62869 5.63985 5.64894 5.67003 5.68248 5.72982 5.84269 6.32225 6.32450 6.38106 6.41800 6.43344 6.46422 6.55408 6.63661 6.70078 14.54143 49.87012 49.87438 49.87793 49.90803 49.91188 49.92264 49.93250 49.94446 49.96976 66.82462 66.83136 66.84977 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 0.918081 -0.345126 -0.458949 -0.345666 -0.899490 0.577571 0.539816 0.265494 0.306620 0.291478 -0.653623 0.356001 -0.705383 0.403280 0.328782 0.342430 -0.753408 0.406251 -0.565394 0.319082 -0.673499 0.326982 -0.672929 0.350372 0.365374 -0.669113 0.320813 0.291118 -0.563130 0.270358 0.325805 -0.00000 -2.2639 -1.3529 -0.3192 2.6566 -52.1822 -82.5791 -95.9729 -8.2816 0.0702 1.7407 24.7292 -5.6677 -19.0615 -8.2816 0.0702 1.7407 4.5135 14.4370 -7.1537 -47.1591 -64.6956 0.9932 -0.9055 -17.3454 -0.9532 -1.5871 -1340.7065 -1269.7758 -784.4815 -23.2199 0.5558 -139.3700 -3.0060 4.3401 25.4228 -438.9409 -560.8862 -352.7511 26.2754 -4.6321 -7.6185 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 29-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.99624 RMSD=4.839e-09 PG=C01 [X(B1F3H18O9)] 0 -0.0754731243 -1.4745556233 0.1065280035 0 -1.257014429 -2.2048735294 0.2649899721 0 -0.0060400069 -0.4845315437 1.1359508915 0 1.066072297 -2.2844984169 0.1919146941 0 -0.1010327226 -0.8327943268 -1.2287946284 0 -0.9679746178 -0.2471171508 -1.4671018187 0 0.744854557 -0.3292052231 -1.4943532344 0 -1.4621392988 0.6311149377 1.8588427567 0 1.9905534813 3.613541125 -0.2751178044 0 2.7714058193 -1.6672511446 0.1734321856 0 2.0213569667 0.479238665 -1.8202959335 0 1.9317468934 1.3819131939 -1.453428816 0 -2.0639205176 0.5697943269 -1.7304497284 0 -1.838474724 1.4564816584 -1.328808242 0 2.7586707321 0.0653764553 -1.3398623741 0 -2.823745037 0.2262157933 -1.2282380243 0 1.5601504913 2.7527601718 -0.2813421038 0 1.8752857243 2.2604002304 0.5204942477 0 -2.204960951 1.2481451203 1.8042660402 0 -2.9198320534 0.7050615494 1.4376324528 0 3.4938905033 -1.017953238 0.0898746124 0 4.3196974347 -1.5116332968 0.1066669836 0 -1.3235578487 2.7349092617 -0.3946098313 0 -1.6132212439 2.4217501999 0.4861475687 0 -0.3559352388 2.8269058205 -0.3470415311 0 -3.6129484651 -0.7621423957 0.2224641101 0 -4.4762522476 -1.1862035137 0.2494726556 0 -2.9475892468 -1.4665998356 0.3146145946 0 2.3053994543 1.0664713441 1.6587749663 0 1.4970295676 0.5441329696 1.771160172 0 2.9345042592 0.4304413053 1.2784399795 Gaussian 16 29-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 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:-.0755,-1.4746,.1065;-1.257,-2.2049,.265;-.006,-.4845,1.136;1.0661,-2.2845,.1919;-.101,-.8328,-1.2288;-.968,-.2471,-1.4671;.7449,-.3292,-1.4944;-1.4621,.6311,1.8588;1.9906,3.6135,-.2751;2.7714,-1.6673,.1734;2.0214,.4792,-1.8203;1.9317,1.3819,-1.4534;-2.0639,.5698,-1.7305;-1.8385,1.4565,-1.3288;2.7587,.0654,-1.3399;-2.8237,.2262,-1.2282;1.5601,2.7528,-.2813;1.8753,2.2604,.5205;-2.205,1.2481,1.8043;-2.9198,.7051,1.4376;3.4939,-1.018,.0899;4.3197,-1.5116,.1067;-1.3236,2.7349,-.3946;-1.6132,2.4217,.4861;-.3559,2.8269,-.347;-3.6129,-.7621,.2225;-4.4763,-1.1862,.2495;-2.9476,-1.4666,.3146;2.3054,1.0665,1.6588;1.497,.5441,1.7712;2.9345,.4304,1.2784; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF1 gas 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 1110.4437866867 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) -0.0353274206 0.000000 1.398039 0.000000 1.429923 2.298497 0.000000 1.402292 2.325599 2.297936 0.000000 1.481755 2.334585 2.392140 2.342647 0.000000 2.186201 2.629923 2.785241 3.322741 1.073031 0.000000 2.132507 3.258972 2.739794 2.601894 1.019632 1.715012 0.000000 3.070391 3.259643 1.971666 4.203725 3.678199 3.475255 4.127585 0.000000 5.504802 6.685235 4.771970 5.988293 5.005410 5.007834 4.310864 5.036838 0.000000 2.854177 4.065168 3.168513 1.813697 3.303553 4.323320 2.945978 5.103528 5.357023 0.000000 3.453500 4.722351 3.711952 3.549620 2.564341 3.096521 1.545729 5.068913 3.494621 3.024061 0.000000 3.823848 5.097666 3.734102 4.110854 3.014562 3.326005 2.082862 4.801386 2.524290 3.556558 0.978490 0.000000 3.392311 3.511646 3.682761 4.651809 2.464111 1.392047 2.958574 3.639907 5.274575 5.657696 4.087269 4.086763 0.000000 3.709359 4.035320 3.633234 4.974326 2.875672 1.918110 3.144785 3.314208 4.519361 5.767619 4.011841 3.773018 0.999178 0.000000 3.534941 4.884190 3.751756 3.276147 2.999492 3.741888 2.057916 5.326069 3.783273 2.300483 0.972486 1.558836 4.864605 4.803024 0.000000 3.496745 3.254930 3.746200 4.842644 2.921415 1.930022 3.621355 3.398232 5.963211 6.070882 4.887695 4.899087 0.973445 1.579375 5.585848 0.000000 4.549275 5.728266 3.865453 5.083509 4.063668 4.098379 3.410955 4.268021 0.962408 4.605481 2.783880 1.841492 4.472040 3.785258 3.127131 5.147677 0.000000 4.233996 5.460335 3.384202 4.628055 4.066165 4.280457 3.470381 3.947677 1.573936 4.043504 2.945025 2.161319 4.841719 4.225899 3.009888 5.410810 0.992305 0.000000 3.850991 3.897603 2.878205 5.077293 4.237485 3.803655 4.697907 0.967207 5.246073 5.993612 5.620536 5.267145 3.601981 3.161308 5.993507 3.259343 4.559571 4.395582 0.000000 3.822689 3.550743 3.161697 5.135827 4.173783 3.626827 4.805848 1.519129 5.958578 6.294145 5.922874 5.688074 3.284452 3.063847 6.353666 2.710238 5.217105 5.123805 0.969743 0.000000 3.598489 4.900055 3.691657 2.740228 3.833620 4.788173 3.246745 5.514608 4.883030 0.974963 2.838783 3.252912 6.060015 6.047281 1.938633 6.572511 4.253873 3.681429 6.367986 6.776509 0.000000 4.395327 5.621865 4.563592 3.345245 4.667669 5.659967 4.091565 6.410236 5.642525 1.557524 3.599879 4.063104 6.961172 6.985226 2.648813 7.472005 5.094183 4.513827 7.284874 7.687392 0.962268 0.000000 4.419100 4.984070 3.800430 5.590062 3.862504 3.188912 3.857015 3.085969 3.430686 6.039074 4.278912 3.680857 2.649590 1.665005 4.968350 3.039579 2.885987 3.360829 2.796854 3.166305 6.125889 7.080306 0.000000 4.205946 4.645583 3.384043 5.423464 3.977411 3.369626 4.129245 2.261303 3.871315 6.003555 4.722625 4.172531 2.923384 2.067981 5.291526 3.037245 3.281600 3.492405 1.861435 2.357875 6.170185 7.128467 0.978625 0.000000 4.334392 5.148333 3.645176 5.332826 3.773045 3.328475 3.533992 3.303197 2.475879 5.499873 3.651512 2.923283 3.150490 2.244961 4.279312 3.691908 1.918645 2.460060 3.246460 3.776354 5.458479 6.394553 0.973149 1.561769 0.000000 3.610361 2.762916 3.731128 4.920542 3.800618 3.180530 4.703758 3.040540 7.126951 6.448380 6.120400 6.176507 2.826202 3.236896 6.612351 1.924638 6.274497 6.272583 2.919894 2.027247 7.112677 7.968815 4.225099 3.769033 4.879932 0.000000 4.412532 3.376599 4.610964 5.650392 4.631708 4.017029 5.570936 3.870090 8.070460 7.264003 7.019727 7.110383 3.580917 4.053718 7.512426 2.628562 7.227403 7.231498 3.674534 2.722325 7.973516 8.803126 5.072420 4.611973 5.782550 0.962211 0.000000 2.879655 1.845414 3.208078 4.097986 3.299501 2.929253 4.266166 2.998601 7.109210 5.724255 5.747570 5.920129 3.018288 3.532050 6.135605 2.293765 6.203054 6.098610 3.184399 2.445006 6.460995 7.270401 4.559951 4.114514 5.058523 0.973373 1.555531 0.000000 3.812459 5.033401 2.832262 3.862203 4.211435 4.712918 3.784895 3.797882 3.213508 3.145893 3.539697 3.150386 5.551981 5.123422 3.193661 5.945502 2.676382 1.704743 4.516362 5.242382 2.866842 3.621196 4.491036 4.308993 3.768970 6.358747 7.283644 5.984740 0.000000 3.052682 4.172570 1.928953 3.268164 3.667351 4.145921 3.462956 2.961745 3.721839 3.011144 3.630108 3.359885 4.994226 4.644112 3.391078 5.269398 3.015756 2.157039 3.768483 4.432359 3.042086 3.868354 4.176814 3.853617 3.623715 5.496971 6.402319 5.091091 0.968984 0.000000 3.749981 5.053790 3.082901 3.470227 4.134788 4.819380 3.613864 4.439326 3.665612 2.376543 3.230849 3.061687 5.835845 5.534603 2.649471 6.283516 3.116879 2.246147 5.230606 5.862935 1.955364 2.657718 5.122574 5.027409 4.383175 6.738433 7.654517 6.255138 0.972091 1.523822 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:.0992,-1.541,-.0351;1.2945,-2.2587,-.1388;.0369,-.5956,-1.1061;-1.0282,-2.3716,-.1101;.087,-.8443,1.2726;.94,-.2358,1.504;-.7716,-.3435,1.4995;1.4913,.5119,-1.8448;-2.0494,3.5256,.0919;-2.7425,-1.7808,-.1523;-2.0665,.4577,1.7653;-1.9825,1.3457,1.363;2.018,.6084,1.7555;1.788,1.474,1.3128;-2.7873,.0129,1.2875;2.7932,.2562,1.2837;-1.6065,2.6726,.1427;-1.8973,2.1427,-.6442;2.2236,1.1422,-1.8007;2.9386,.626,-1.3972;-3.4761,-1.14,-.1107;-4.2939,-1.6468,-.1239;1.2741,2.7046,.3158;1.5869,2.3598,-.545;.3064,2.7794,.2446;3.6274,-.7788,-.1081;4.4973,-1.19,-.0997;2.9747,-1.4967,-.1844;-2.2856,.8961,-1.7403;-1.4674,.3823,-1.8143;-2.9131,.2666,-1.3468; 0.5799740 0.4191892 0.3306965 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.56D-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= 741 741 741 741 741 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00344156434 -1013.04662691202 -0.043185347675 -1013.04685289925 -0.000225987236 -1013.04716915280 -0.000316253551 -1013.04718853264 -0.000019379835 -1013.04719001527 -0.000001482637 -1013.04719013195 -0.000000116678 -1013.04719014734 -0.000000015388 -1013.04719014754 -0.000000000204 -1013.04719014762 -0.000000000075 -1013.04719015 10 1.009731182035e+03 -4.622567831716e+03 1.489381000267e+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. PT3269.200S Thu Sep 29 20:59:17 2022 -24.66426 -24.66418 -24.66302 -19.16967 -19.16546 -19.16359 -19.15185 -19.14425 -19.13964 -19.13850 -19.12385 -19.11523 -6.87454 -1.21906 -1.17837 -1.17427 -1.06921 -1.05819 -1.05179 -1.04415 -1.03243 -1.02578 -1.02158 -1.01449 -0.99795 -0.60815 -0.59068 -0.58504 -0.57875 -0.56799 -0.55762 -0.55205 -0.54864 -0.54112 -0.53038 -0.52889 -0.51935 -0.51430 -0.45825 -0.45099 -0.44579 -0.44454 -0.43467 -0.43220 -0.41943 -0.41471 -0.41241 -0.40736 -0.40348 -0.39528 -0.38799 -0.38105 -0.37751 -0.36358 -0.35672 -0.34884 -0.34314 -0.33973 -0.33518 -0.32248 -0.30990 -0.02159 -0.00936 0.01059 0.03060 0.04162 0.04825 0.06596 0.07617 0.07754 0.08383 0.09282 0.09826 0.11734 0.12179 0.12841 0.13319 0.13602 0.13785 0.14435 0.15143 0.15461 0.16249 0.16463 0.17400 0.17636 0.18244 0.18480 0.19087 0.19388 0.20141 0.20480 0.20791 0.21174 0.21415 0.21906 0.22145 0.22984 0.23368 0.23614 0.23996 0.24282 0.24871 0.25674 0.26152 0.26599 0.26967 0.27396 0.27622 0.28029 0.28597 0.28807 0.29213 0.29860 0.30147 0.30788 0.32515 0.32876 0.34529 0.35727 0.36362 0.36993 0.37873 0.38268 0.39209 0.40054 0.40650 0.41058 0.41842 0.42601 0.43634 0.44975 0.46233 0.47566 0.47876 0.48216 0.48927 0.49308 0.49994 0.50951 0.51573 0.52573 0.52818 0.54873 0.55203 0.55602 0.56158 0.56517 0.57358 0.58242 0.59590 0.60195 0.60413 0.61257 0.61746 0.62248 0.63064 0.63836 0.64346 0.65144 0.65587 0.67794 0.68426 0.69010 0.69833 0.70493 0.71072 0.72860 0.73387 0.74484 0.74962 0.75930 0.77609 0.78637 0.79184 0.79623 0.80187 0.81253 0.82471 0.82993 0.83336 0.84401 0.85169 0.86392 0.86878 0.88335 0.88577 0.89529 0.90601 0.90868 0.91635 0.92459 0.93214 0.93451 0.94518 0.95201 0.95775 0.96553 0.96780 0.97385 0.97748 0.98617 0.98994 0.99364 0.99790 1.01126 1.01547 1.02360 1.03192 1.03782 1.04724 1.05604 1.05870 1.05931 1.06443 1.07583 1.08691 1.08808 1.10169 1.10614 1.11574 1.11720 1.12908 1.14101 1.14767 1.15084 1.15398 1.16135 1.16934 1.18352 1.18987 1.19722 1.19954 1.20176 1.21431 1.23389 1.24276 1.24580 1.25572 1.25964 1.27234 1.28028 1.28240 1.29170 1.29747 1.30283 1.31613 1.32192 1.33172 1.33412 1.34882 1.35776 1.36235 1.38191 1.38379 1.39289 1.39519 1.40283 1.40909 1.41848 1.43311 1.44045 1.44653 1.45487 1.45720 1.46513 1.48175 1.48861 1.49270 1.50567 1.51972 1.52410 1.52731 1.53438 1.54664 1.56368 1.56719 1.58418 1.59711 1.60228 1.62025 1.62563 1.62832 1.63753 1.64382 1.67249 1.68322 1.70115 1.71759 1.73330 1.74707 1.76626 1.78405 1.78590 1.79291 1.81154 1.83018 1.85603 1.86097 1.86877 1.88883 1.90116 1.92514 1.92994 1.94764 1.95054 1.98474 2.01527 2.03261 2.03824 2.05260 2.06948 2.08472 2.10834 2.11717 2.13321 2.14796 2.17333 2.18200 2.21239 2.21801 2.25679 2.28489 2.29971 2.30721 2.32986 2.35238 2.38220 2.40069 2.51822 2.57246 2.63378 2.64890 2.65660 2.66956 2.72661 2.73671 2.75175 2.75528 2.75820 2.78983 2.79989 2.80798 2.82832 2.83491 2.84583 2.85693 2.87797 2.93733 2.97053 2.98563 3.04065 3.05402 3.08636 3.13453 3.14747 3.16003 3.17038 3.17672 3.19323 3.21040 3.21737 3.23633 3.24463 3.25430 3.26301 3.28043 3.30037 3.31227 3.34130 3.34342 3.35009 3.35886 3.37063 3.38543 3.39281 3.40711 3.41933 3.42240 3.42961 3.43671 3.43972 3.44537 3.45754 3.46246 3.46968 3.48222 3.49080 3.49834 3.50552 3.51326 3.51672 3.52483 3.53296 3.56050 3.56868 3.57220 3.60400 3.62566 3.69475 3.71535 3.77610 3.78744 3.79889 3.86770 3.87728 3.88297 3.90806 3.91911 3.94181 3.98628 3.99995 4.02160 4.03992 4.05409 4.11346 4.11714 4.12482 4.14054 4.15955 4.16647 4.18020 4.19758 4.20709 4.22411 4.24481 4.25964 4.27382 4.28766 4.32235 4.33426 4.34122 4.35752 4.36391 4.37863 4.39378 4.41397 4.44019 4.60472 4.60609 4.61892 4.64578 4.64969 4.65915 4.67939 4.69270 4.70585 4.70711 4.71769 4.72531 4.73379 4.74655 4.76546 4.77139 4.77863 4.78741 4.82097 4.83083 4.84104 4.85176 4.85608 4.86407 4.88174 4.90639 4.93845 4.94513 4.95742 4.98302 4.98707 5.02957 5.03908 5.04385 5.05639 5.06529 5.07165 5.08181 5.10307 5.11878 5.13310 5.14238 5.14879 5.16321 5.17496 5.18365 5.19829 5.21124 5.21524 5.21724 5.24032 5.24378 5.25025 5.26601 5.27015 5.27673 5.29287 5.29435 5.30074 5.30543 5.31206 5.31935 5.32592 5.33691 5.34830 5.35735 5.36849 5.38366 5.40829 5.42335 5.43775 5.44066 5.45017 5.45838 5.47598 5.48172 5.48295 5.48818 5.49694 5.50469 5.53617 5.54798 5.57621 5.57678 5.58387 5.59087 5.60475 5.61058 5.61209 5.62743 5.63160 5.64700 5.66539 5.69867 5.72390 5.72569 5.72854 5.73890 5.74931 5.75115 5.75706 5.76191 5.78090 5.80555 5.81772 5.84331 5.88034 5.91084 5.94735 6.10573 6.46990 6.48236 6.51446 6.53194 6.58247 6.61996 6.63330 6.63703 6.63869 6.65293 6.66836 6.69922 6.72393 6.76077 6.76960 6.81821 6.84951 6.88003 6.89758 6.91736 6.93265 6.94853 6.98170 6.98700 6.99304 7.00026 7.00518 7.00792 7.01692 7.03629 7.05021 7.05683 7.07677 7.08478 7.09746 7.13533 7.13612 7.15104 7.17829 7.21910 7.34652 7.35884 7.40717 7.44504 7.47592 7.65180 8.04813 8.07277 14.32292 14.32969 14.36313 14.36946 14.37133 14.38229 14.38673 14.39462 14.40351 14.40795 14.41168 14.41820 14.42000 14.42982 14.43293 14.44127 14.44478 14.44856 14.45293 14.45451 14.46188 14.47064 14.47265 14.49002 14.49219 14.50487 14.59672 14.65230 14.65730 14.66129 14.67262 14.68028 14.68486 14.69647 14.71245 14.78287 14.91972 15.02052 15.02710 15.04230 15.04988 15.05051 15.07397 15.08588 15.10805 16.01499 19.32664 19.34623 19.36051 19.37256 19.38766 19.39207 19.40742 19.42464 19.46875 19.50506 19.53441 19.57935 19.62191 19.64188 19.65712 49.98939 49.99288 49.99753 50.03302 50.03949 50.05132 50.06468 50.09167 50.13675 66.98059 67.06408 67.06927 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 1.217199 -0.436731 -0.453688 -0.435062 -1.204936 0.711624 0.630449 0.292124 0.260473 0.340193 -0.648089 0.348993 -0.749228 0.447075 0.280603 0.290147 -0.728361 0.453681 -0.575881 0.284338 -0.616268 0.281351 -0.693244 0.347593 0.353043 -0.611639 0.278082 0.337361 -0.597858 0.299544 0.297113 -0.00000 -2.1579 -1.1255 -0.1906 2.4412 -52.3619 -81.7697 -94.4714 -7.7840 0.1321 1.6357 23.8391 -5.5687 -18.2704 -7.7840 0.1321 1.6357 4.5888 15.0470 -6.1587 -45.0700 -61.2601 0.8770 -0.8978 -15.8368 -0.5975 -1.4649 -1345.7163 -1259.2358 -772.4822 -19.6213 1.5251 -134.0087 -0.7213 4.4993 23.1195 -440.9996 -554.2889 -349.2733 23.6300 -4.4815 -6.8758 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-143 LAMSABHI 29-Sep-2022 0 Single Point 9Agua-BF3 CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0471901 RMSD=3.251e-09 Dipole=0.8571603,-0.4267013,0.0752463 Quadrupole=17.5291219,-4.0819817,-13.4471402,6.0732168,-0.7746534,-1.7355202 PG=C01 [X(B1F3H18O9)] 0 -0.0754731243 -1.4745556233 0.1065280035 0 -1.257014429 -2.2048735294 0.2649899721 0 -0.0060400069 -0.4845315437 1.1359508915 0 1.066072297 -2.2844984169 0.1919146941 0 -0.1010327226 -0.8327943268 -1.2287946284 0 -0.9679746178 -0.2471171508 -1.4671018187 0 0.744854557 -0.3292052231 -1.4943532344 0 -1.4621392988 0.6311149377 1.8588427567 0 1.9905534813 3.613541125 -0.2751178044 0 2.7714058193 -1.6672511446 0.1734321856 0 2.0213569667 0.479238665 -1.8202959335 0 1.9317468934 1.3819131939 -1.453428816 0 -2.0639205176 0.5697943269 -1.7304497284 0 -1.838474724 1.4564816584 -1.328808242 0 2.7586707321 0.0653764553 -1.3398623741 0 -2.823745037 0.2262157933 -1.2282380243 0 1.5601504913 2.7527601718 -0.2813421038 0 1.8752857243 2.2604002304 0.5204942477 0 -2.204960951 1.2481451203 1.8042660402 0 -2.9198320534 0.7050615494 1.4376324528 0 3.4938905033 -1.017953238 0.0898746124 0 4.3196974347 -1.5116332968 0.1066669836 0 -1.3235578487 2.7349092617 -0.3946098313 0 -1.6132212439 2.4217501999 0.4861475687 0 -0.3559352388 2.8269058205 -0.3470415311 0 -3.6129484651 -0.7621423957 0.2224641101 0 -4.4762522476 -1.1862035137 0.2494726556 0 -2.9475892468 -1.4665998356 0.3146145946 0 2.3053994543 1.0664713441 1.6587749663 0 1.4970295676 0.5441329696 1.771160172 0 2.9345042592 0.4304413053 1.2784399795