Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF28 water EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 179.80200959999996 0 1 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4053,2.0561,1.1444;1.0199,1.2828,1.4508;.739,2.3882,.2165;2.1721,-.302,1.0333;1.2605,.5048,-2.389;.3438,.2401,-2.2489;-1.9242,1.0755,.813;-.5302,1.6645,1.0149;1.7636,-.0549,-1.7604;-2.3707,1.0916,1.6671;1.8976,.1528,1.8675;1.3252,-.4808,2.3157;.6026,-2.9765,-.3639;.2949,-3.0826,-1.2703;-.1025,-2.4731,.0673;1.2153,2.8285,-1.1009;1.2559,1.9917,-1.6375;.5096,3.3502,-1.4998;2.4543,-1.0483,-.4638;3.3296,-1.4269,-.5991;1.8251,-1.8125,-.4439;-2.0381,-.2161,.1563;-1.3397,-1.223,.8733;-3.3722,-.6151,.0355;-1.4681,-.1,-1.1211; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071871/Gau-348.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071871/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF28 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF28 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 17 18 20 21 23 24 25 1.0342 1.0405 1.0223 1.4902 1.4684 0.989 1.6964 0.9644 0.9806 1.6661 1.5268 0.9639 1.4535 1.7734 0.9643 0.963 0.9677 1.6899 0.9949 0.964 0.9632 0.9902 1.4197 1.3978 1.4036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 108.1943 107.1547 107.6276 103.7625 100.1852 102.8028 107.4154 118.3001 112.2661 106.0441 106.1769 104.7535 104.1222 105.2143 100.9438 104.1774 107.2225 105.1861 109.5129 116.6178 102.4811 118.1281 101.5086 106.0722 111.3193 111.5633 107.8109 108.1017 108.5714 109.423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 5 5 13 1 1 11 1 5 5 13 2 3 4 8 9 17 21 2 3 4 8 9 17 21 11 16 19 7 19 16 19 11 16 19 7 19 16 19 5 4 3 5 1 2 6 5 4 3 5 1 2 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 178.9576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.9767 175.3892 179.6246 173.2462 174.0053 175.2849 180.5461 179.3965 185.2558 179.9785 174.3643 181.844 174.5865 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 9 20 21 9 20 21 23 24 25 23 24 25 4 9 20 4 9 20 86.0065 -42.334 -157.9414 73.7182 -32.0575 -142.9141 83.3618 -27.4949 52.3694 163.4433 -62.7609 48.3131 55.6735 -55.9078 -50.3942 -161.9755 -77.0035 145.4265 29.5588 25.2868 -112.2832 131.8491 5.6504 143.7602 -100.4594 115.9782 -105.912 9.8684 59.6273 -179.5183 -59.3509 -66.3721 54.4823 174.6497 145.2782 33.4741 -91.3767 38.0356 -73.7685 161.3807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 337 A 326 A 508 337 803.6207170667 25 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= 326 RedAO= T EigKep= 1.41D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 37 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00211 0.00229 0.00271 0.00294 0.00409 0.00545 0.00825 0.01119 0.01354 0.01684 0.01967 0.02116 0.02291 0.02525 0.02637 0.02936 0.03276 0.03674 0.03879 0.04070 0.04238 0.04960 0.05249 0.05658 0.06073 0.06184 0.06499 0.06990 0.07156 0.07774 0.08466 0.08682 0.08869 0.09535 0.09690 0.10246 0.10879 0.11320 0.11584 0.12103 0.12574 0.12885 0.14187 0.16446 0.21364 0.23524 0.24994 0.31352 0.35095 0.37312 0.38659 0.41375 0.41635 0.44727 0.46375 0.47532 0.48780 0.50134 0.50844 0.53857 0.54619 0.54641 0.54818 0.54872 0.55211 0.55840 0.66479 1.95908 -6.56631656e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 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 1.93814 1.94136 1.93450 2.90691 2.89132 1.86605 3.29629 1.83637 1.85273 3.23756 2.90830 1.82395 2.73566 3.42576 1.82602 1.82479 1.84084 3.31556 1.87580 1.82553 1.82440 1.86506 2.71421 2.66372 2.69061 1.88200 1.88043 1.88631 1.81397 1.77745 1.83188 1.89314 2.02992 1.94925 1.88608 1.90022 1.83868 1.83299 1.90987 1.72252 1.74616 1.93719 1.84790 1.78039 2.06048 1.84126 2.13705 1.74309 1.85830 1.94576 1.95625 1.89138 1.88450 1.87586 1.90825 3.12681 3.06303 3.05944 3.13403 3.03723 2.96803 2.98476 3.12294 3.12491 3.17232 3.14482 3.00528 3.15874 3.00029 1.60862 -0.60693 -2.64727 1.42036 -0.71657 -2.70692 1.31291 -0.67743 1.04058 2.98202 -0.96644 0.97500 0.77130 -1.21686 -1.09298 -3.08115 -1.21943 2.69240 0.65400 0.60540 -1.76595 2.47884 0.11177 2.50094 -1.69212 2.12384 -1.77017 0.31996 0.83707 2.95188 -1.22392 -1.34861 0.76620 2.87359 2.57065 0.76750 -1.49018 0.68957 -1.11357 2.91193 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00006 -0.00003 0.00004 0.00021 0.00018 -0.00001 -0.00006 0.00001 0.00001 0.00002 0.00000 0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00009 0.00001 0.00000 0.00001 0.00001 -0.00010 -0.00003 -0.00001 0.00008 -0.00004 -0.00012 -0.00005 -0.00013 -0.00004 0.00012 -0.00005 -0.00027 -0.00006 -0.00001 0.00001 -0.00006 -0.00047 -0.00002 -0.00022 0.00016 -0.00014 -0.00013 0.00033 0.00029 -0.00018 -0.00013 -0.00017 -0.00001 -0.00004 0.00002 0.00004 0.00004 -0.00006 0.00002 -0.00001 0.00009 -0.00004 0.00024 0.00031 -0.00016 0.00003 0.00022 -0.00011 0.00003 0.00016 0.00028 0.00013 -0.00060 -0.00031 -0.00060 -0.00031 0.00005 0.00007 -0.00007 -0.00005 -0.00038 -0.00056 -0.00036 -0.00054 0.00023 0.00018 0.00030 0.00025 -0.00001 -0.00019 0.00026 -0.00011 -0.00029 0.00016 0.00004 -0.00008 0.00013 0.00005 -0.00007 0.00014 0.00004 0.00006 -0.00002 0.00015 0.00017 0.00009 -0.00033 -0.00019 0.00027 -0.00014 -0.00000 0.00045 0.00003 -0.00001 0.00003 -0.00010 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00010 -0.00019 0.00000 -0.00001 -0.00004 0.00001 -0.00000 -0.00002 -0.00006 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00006 0.00004 0.00009 0.00005 0.00006 0.00009 0.00002 -0.00007 0.00007 -0.00002 -0.00004 -0.00002 0.00005 -0.00020 -0.00003 0.00005 -0.00002 0.00006 -0.00016 0.00017 0.00016 -0.00013 -0.00011 0.00008 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00004 -0.00006 0.00016 -0.00004 0.00006 -0.00010 0.00012 -0.00002 -0.00008 0.00016 -0.00003 0.00010 -0.00010 -0.00008 0.00007 0.00002 0.00005 -0.00000 0.00003 0.00007 0.00014 0.00018 0.00009 0.00016 0.00006 0.00013 0.00007 0.00005 -0.00002 -0.00003 -0.00014 -0.00008 -0.00002 -0.00002 0.00004 0.00010 -0.00002 -0.00016 0.00012 -0.00010 -0.00025 0.00003 -0.00011 -0.00011 -0.00010 -0.00014 -0.00014 -0.00013 0.00000 0.00016 0.00031 -0.00001 0.00015 0.00030 -0.00003 -0.00004 0.00007 0.00011 0.00020 -0.00000 -0.00006 0.00000 0.00001 -0.00008 -0.00019 0.00002 0.00003 -0.00004 -0.00001 -0.00000 -0.00003 0.00003 0.00001 -0.00000 0.00000 0.00001 -0.00011 0.00001 -0.00000 0.00002 0.00001 -0.00003 0.00000 -0.00007 0.00005 0.00015 -0.00012 -0.00021 -0.00007 -0.00005 -0.00000 -0.00002 -0.00067 -0.00005 -0.00017 0.00014 -0.00008 -0.00029 0.00050 0.00045 -0.00031 -0.00024 -0.00009 -0.00000 -0.00005 0.00002 0.00004 0.00003 -0.00004 0.00006 -0.00007 0.00025 -0.00008 0.00029 0.00021 -0.00004 0.00000 0.00014 0.00004 0.00000 0.00026 0.00018 0.00006 -0.00053 -0.00029 -0.00055 -0.00031 0.00008 0.00014 0.00007 0.00013 -0.00029 -0.00039 -0.00030 -0.00041 0.00029 0.00023 0.00028 0.00022 -0.00015 -0.00026 0.00024 -0.00013 -0.00024 0.00026 0.00002 -0.00024 0.00025 -0.00005 -0.00032 0.00017 -0.00007 -0.00005 -0.00012 0.00001 0.00003 -0.00004 -0.00032 -0.00003 0.00058 -0.00015 0.00014 0.00075 1.93811 1.94132 1.93456 2.90701 2.89152 1.86604 3.29622 1.83637 1.85274 3.23748 2.90812 1.82396 2.73570 3.42572 1.82602 1.82479 1.84082 3.31559 1.87581 1.82552 1.82440 1.86508 2.71409 2.66373 2.69061 1.88202 1.88044 1.88628 1.81397 1.77739 1.83193 1.89329 2.02980 1.94904 1.88601 1.90017 1.83867 1.83297 1.90921 1.72248 1.74599 1.93733 1.84782 1.78010 2.06098 1.84171 2.13673 1.74285 1.85821 1.94576 1.95621 1.89140 1.88454 1.87589 1.90821 3.12686 3.06295 3.05969 3.13395 3.03752 2.96824 2.98472 3.12294 3.12506 3.17236 3.14482 3.00554 3.15893 3.00035 1.60809 -0.60722 -2.64782 1.42005 -0.71649 -2.70677 1.31299 -0.67730 1.04029 2.98163 -0.96675 0.97459 0.77160 -1.21663 -1.09270 -3.08093 -1.21958 2.69214 0.65424 0.60527 -1.76619 2.47909 0.11179 2.50070 -1.69187 2.12379 -1.77049 0.32013 0.83699 2.95183 -1.22404 -1.34861 0.76623 2.87354 2.57032 0.76748 -1.48961 0.68942 -1.11343 2.91268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001528 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.265945e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 17 18 20 21 23 24 25 1.0256 1.0273 1.0237 1.5383 1.53 0.9875 1.7443 0.9718 0.9804 1.7132 1.539 0.9652 1.4477 1.8128 0.9663 0.9656 0.9741 1.7545 0.9926 0.966 0.9654 0.9869 1.4363 1.4096 1.4238 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 107.8305 107.7408 108.0776 103.9329 101.8406 104.9589 108.4689 116.3059 111.6837 108.0646 108.8745 105.3484 105.0223 109.4277 98.6933 100.0475 110.993 105.877 102.0089 118.0566 105.4966 122.4437 99.8716 106.4727 111.484 112.0849 108.368 107.9738 107.4788 109.3347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 1 11 1 5 5 13 1 1 11 1 5 5 2 3 4 8 9 17 21 2 3 4 8 9 17 11 16 19 7 19 16 19 11 16 19 7 19 16 5 4 3 5 1 2 6 5 4 3 5 1 2 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 179.1528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 175.4984 175.2929 179.5667 174.0205 170.0555 171.0141 178.9313 179.0444 181.7603 180.1847 172.1897 180.9826 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 9 20 21 9 20 21 23 24 25 23 24 25 4 9 20 4 9 92.1674 -34.7745 -151.6776 81.3805 -41.0566 -155.0948 75.2244 -38.8139 59.6209 170.8574 -55.3731 55.8634 44.1924 -69.7212 -62.623 -176.5366 -69.8683 154.2632 37.4714 34.6872 -101.1814 142.0268 6.4041 143.2934 -96.9511 121.6872 -101.4234 18.3321 47.9603 169.1304 -70.1253 -77.2699 43.9002 164.6444 147.2873 43.9747 -85.3811 39.5097 -63.8029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0250535389 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4053,2.0561,1.1444;1.0199,1.2828,1.4508;.739,2.3882,.2165;2.1721,-.302,1.0333;1.2605,.5048,-2.389;.3438,.2401,-2.2489;-1.9242,1.0755,.813;-.5302,1.6645,1.0149;1.7636,-.0549,-1.7604;-2.3707,1.0916,1.6671;1.8976,.1528,1.8675;1.3252,-.4808,2.3157;.6026,-2.9765,-.3639;.2949,-3.0826,-1.2703;-.1025,-2.4731,.0673;1.2153,2.8285,-1.1009;1.2559,1.9917,-1.6375;.5096,3.3503,-1.4998;2.4543,-1.0483,-.4638;3.3296,-1.4269,-.5991;1.8251,-1.8125,-.4439;-2.0381,-.2161,.1563;-1.3397,-1.223,.8733;-3.3722,-.6152,.0355;-1.4681,-.1,-1.1211; 0.000000 1.034219 0.000000 1.040486 1.680541 0.000000 2.948656 2.003375 3.155647 0.000000 3.952581 3.925247 3.257002 3.632401 0.000000 3.849170 3.902876 3.293775 3.795984 0.964364 0.000000 2.549092 3.019585 3.028472 4.327361 4.552035 3.900923 0.000000 1.022346 1.654849 1.664952 3.342121 4.017256 3.666810 1.526759 0.000000 3.839119 3.557280 3.305531 2.834192 0.980581 1.530185 4.636819 3.989989 0.000000 2.984883 3.402923 3.668189 4.793862 5.475595 4.840342 0.963906 2.034953 5.491323 0.000000 2.524339 1.490249 3.010803 0.988953 4.318277 4.400727 4.070571 2.984299 3.636255 4.374916 0.000000 2.941728 1.987828 3.602917 1.547135 4.807255 4.724217 3.903716 3.120339 4.121623 4.068537 0.964304 0.000000 5.257442 4.648588 5.397718 3.401265 4.080807 3.737149 4.918206 4.972228 3.440024 5.432786 4.055698 3.732461 0.000000 5.678761 5.194861 5.686553 4.069606 3.879802 3.464101 5.153097 5.332674 3.400585 5.758276 4.783449 4.548610 0.962968 0.000000 4.683054 4.156997 4.935803 3.289419 4.093744 3.595155 4.058003 4.266171 3.559525 4.517890 3.759769 3.326062 0.967726 1.522677 0.000000 2.508798 2.989727 1.468439 3.907740 2.657257 2.962668 4.073384 2.979663 3.008232 4.851598 4.054148 4.757762 5.883573 5.984680 5.586394 0.000000 2.909733 3.177386 1.965130 3.637821 1.666079 2.067376 4.117952 3.214434 2.112205 4.988277 4.009748 4.663203 5.170282 5.177509 4.968480 0.994881 0.000000 2.945750 3.638776 1.980881 4.745471 3.074305 3.203438 4.055488 3.201076 3.638048 4.840141 4.846504 5.468061 6.428576 6.440500 6.061487 0.964007 1.556139 0.000000 4.052370 3.340230 3.900553 1.696424 2.746574 3.049708 5.031141 4.295682 1.773419 5.692176 2.680909 3.053261 2.675275 3.074377 2.974788 4.119503 3.472051 4.919561 0.000000 4.870552 4.108416 4.683071 2.295605 3.349102 3.796798 5.988211 5.201871 2.383985 6.631141 3.260347 3.661753 3.145359 3.521502 3.649334 4.778115 4.131014 5.620022 0.963203 0.000000 4.416430 3.717482 4.388844 2.141106 3.077680 3.108923 4.896770 4.445828 2.196848 5.522287 3.034856 3.104670 1.689914 2.153426 2.100771 4.726806 4.027515 5.431375 0.990169 1.560856 0.000000 3.479819 3.643362 3.807650 4.301416 4.228336 3.415622 1.453460 2.558834 4.260558 2.025676 4.307392 4.005592 3.855307 3.961645 2.974625 4.629753 4.352302 4.685341 4.610719 5.554148 4.222932 0.000000 3.724364 3.490093 4.218188 3.634092 4.515377 3.837014 2.372470 3.002169 4.234496 2.655328 3.655311 3.119828 2.894433 3.274850 1.934661 5.180736 4.834821 5.474138 4.026524 4.900170 3.478301 1.419727 0.000000 4.757576 4.989640 5.094591 5.642086 5.347344 4.445045 2.357881 3.772687 5.469492 2.564828 5.631754 5.223342 4.640508 4.608799 3.760866 5.847660 5.569016 5.757608 5.863903 6.780544 5.354973 1.397757 2.280899 0.000000 3.645643 3.836320 3.584917 4.234772 3.068925 2.161115 2.308857 2.925039 3.294590 3.163705 4.508132 4.445123 3.624227 3.467863 2.984743 3.972029 3.473041 3.994879 4.088580 5.005077 3.773120 1.403643 2.292421 2.286655 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7418,-1.9137,1.2336;-1.0916,-1.0379,1.658;-1.2937,-2.1,.3714;-1.8772,.7964,1.4798;-1.7631,.0103,-2.0646;-.7994,.0425,-2.081;1.6691,-1.4909,.5215;.2264,-1.7462,.9511;-2.0051,.6328,-1.3467;2.2323,-1.6643,1.2843;-1.5882,.2392,2.244;-.8136,.6912,2.5985;.043,3.1069,-.1148;.2141,3.1933,-1.0585;.6657,2.426,.1768;-2.0722,-2.3336,-.8516;-1.9961,-1.4793,-1.3558;-1.5895,-2.9813,-1.3778;-2.2118,1.679,.0703;-2.979,2.2607,.0972;-1.4215,2.2709,-.0043;1.9835,-.2244,-.1186;1.6777,.8725,.7293;3.3361,-.1441,-.4618;1.2006,-.124,-1.2793; 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0.7103174 0.5680887 0.4579891 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 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= 326 RedAO= T EigKep= 1.27D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 -2.02959076e+00 5.74795821e-01 7.32499468e-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 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 5 9 9 9 0.001404129 0.000302992 0.000121900 -0.001463736 0.002351941 -0.000900429 -0.001072597 -0.000615618 0.002824345 0.000551196 -0.000286802 -0.001089286 0.001313038 0.000808716 -0.002338472 -0.004631330 -0.001220947 0.000885282 -0.000273683 0.002472771 0.000874843 -0.000144122 -0.000300803 -0.000105864 0.001493615 -0.001387386 0.001503322 -0.001174259 -0.000626828 0.000527600 0.001571619 -0.000092787 0.001483187 -0.000970036 -0.001788472 0.001935249 0.001491069 -0.001542105 0.001080012 -0.000710041 -0.001345108 -0.003284337 -0.004167692 0.003159744 0.002598876 0.001779720 0.001414199 -0.001163301 0.000359343 -0.000182979 -0.000235436 -0.001215103 0.002187542 -0.001291612 -0.000035887 0.000941343 -0.000513670 0.002515427 -0.000457410 -0.000259544 0.000264406 -0.000560652 -0.000200849 0.001587251 0.006662527 0.002878658 0.005827001 -0.007208275 0.004124978 -0.010117334 -0.003346735 -0.000409439 0.005818006 0.000661133 -0.009046014 0.010117334 0.002695954 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.075650697637 -860.075651619023 -0.000000921386 -860.075651620306 -0.000000001282 -860.075651629075 -0.000000008769 -860.075651629267 -0.000000000192 -860.075651629281 -0.000000000014 -860.075651629 6 8.572818638139e+02 -3.650720204891e+03 1.127827771630e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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) PT17539.400S Tue Apr 25 09:21:37 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O H H H O H O H H H O H O H H O H H O H H B F F F -0.792007 0.514959 0.540437 0.429774 -0.644329 0.302290 -0.828070 0.547803 0.376121 0.327778 -0.700018 0.313344 -0.653848 0.310189 0.340806 -0.735844 0.424829 0.321006 -0.788587 0.343235 0.458059 1.001263 -0.462673 -0.451010 -0.495508 -0.00000 -24.64624 -24.64381 -24.63908 -19.17258 -19.13644 -19.13468 -19.13399 -19.13238 -19.12596 -19.12130 -6.85560 -1.19764 -1.15540 -1.15168 -1.07730 -1.03175 -1.02600 -1.02078 -1.01353 -1.00965 -1.00351 -0.58023 -0.57328 -0.57126 -0.54864 -0.54226 -0.54131 -0.53776 -0.53369 -0.52384 -0.49908 -0.49381 -0.44297 -0.43814 -0.42638 -0.42019 -0.41433 -0.40720 -0.40423 -0.40114 -0.39006 -0.38696 -0.38217 -0.36944 -0.36159 -0.33957 -0.33661 -0.33213 -0.32950 -0.32685 -0.32142 -0.00573 0.01939 0.02558 0.02965 0.06186 0.06881 0.07342 0.09004 0.10097 0.11293 0.12529 0.12890 0.13790 0.14113 0.14319 0.14745 0.14926 0.16398 0.17003 0.17813 0.18071 0.18793 0.19236 0.19781 0.20938 0.21609 0.21900 0.22632 0.23196 0.23828 0.24357 0.25162 0.25333 0.25783 0.26756 0.26817 0.27365 0.28114 0.28571 0.29009 0.29177 0.30331 0.30743 0.31127 0.31301 0.31836 0.32592 0.33990 0.35013 0.35278 0.36849 0.37611 0.39034 0.40495 0.41796 0.42812 0.45791 0.47724 0.48515 0.49688 0.50257 0.51223 0.52047 0.52801 0.54160 0.54698 0.55293 0.56023 0.57517 0.58410 0.59903 0.60721 0.61125 0.62064 0.62692 0.65764 0.67409 0.69294 0.70557 0.77399 0.91862 0.94731 0.96292 0.96792 0.98121 0.98514 0.99390 1.00295 1.01213 1.01849 1.03147 1.04405 1.06364 1.07301 1.08122 1.09042 1.09674 1.10516 1.12153 1.12956 1.13339 1.14475 1.16586 1.19303 1.22178 1.25517 1.26153 1.26542 1.27973 1.30254 1.31329 1.33257 1.33919 1.34622 1.35243 1.36081 1.36831 1.37795 1.38500 1.39811 1.40643 1.41713 1.42066 1.44187 1.44780 1.46543 1.47291 1.48745 1.51027 1.51959 1.52122 1.55519 1.55916 1.57420 1.59283 1.59335 1.62944 1.63258 1.65670 1.67119 1.70144 1.70378 1.73489 1.74936 1.75571 1.80935 1.84372 1.85890 1.87392 1.99110 2.00404 2.01426 2.02080 2.04048 2.04458 2.06180 2.07891 2.14679 2.20601 2.23014 2.25068 2.26081 2.28647 2.31983 2.35055 2.37331 2.40217 2.42099 2.45824 2.48755 2.57905 2.60748 2.61680 2.63218 2.66927 2.70178 2.72062 2.74009 2.75005 2.76891 2.79177 2.82232 2.85150 2.88034 3.07261 3.09466 3.10289 3.11338 3.12388 3.13361 3.14164 3.15114 3.15391 3.16929 3.17741 3.20671 3.21911 3.27745 3.28659 3.30280 3.30965 3.31415 3.33173 3.35822 3.50416 3.52795 3.67472 3.69974 3.70737 3.72784 3.74171 3.78638 3.80395 3.80937 3.82215 3.83902 3.84687 3.84990 3.86740 3.87574 3.90716 3.91284 3.91809 3.92405 3.93455 3.95156 3.95765 3.96706 4.09313 4.22112 4.23149 4.36037 4.65294 4.66355 4.95988 4.99284 5.00518 5.03531 5.04131 5.05054 5.13728 5.28872 5.36673 5.38695 5.39846 5.45297 5.47325 5.55262 5.63344 5.64719 5.65423 5.66810 5.71239 5.75383 5.76019 6.30543 6.31843 6.36543 6.40975 6.41621 6.45918 6.51487 6.62358 6.66135 14.54708 49.86214 49.88296 49.91191 49.92328 49.93468 49.94154 49.95954 66.83633 66.84529 66.85714 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.734762 0.503899 0.523072 0.413928 -0.649462 0.295523 -0.814750 0.545313 0.361945 0.336474 -0.687052 0.309550 -0.663397 0.313157 0.324304 -0.739291 0.412797 0.328054 -0.769897 0.346786 0.431888 0.985014 -0.447280 -0.442512 -0.483301 -0.00000 -1.91404647e+00 3.22154717e-01 8.65822066e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8650 0.8188 2.2007 5.4020 -86.6464 -53.2349 -68.8159 -6.6657 4.8187 -2.8552 -17.0806 16.3308 0.7498 -6.6657 4.8187 -2.8552 -34.2606 -6.9791 25.4707 -27.8958 27.5287 4.4999 20.6721 -2.2863 -27.9378 -25.9137 -1613.5643 -998.2579 -612.3427 -91.2224 35.5089 -60.8895 -25.7364 8.2649 28.4822 -324.0303 -368.8855 -224.4357 -19.5174 29.3815 13.1607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0756516 4.886E-9 1.455E-5 -6.5863586,4.7791356,1.807223,-11.9322856,-3.6287083,2.4714172 C01 [X(B1F3H14O7)] 1.9953775 0.4089152 0.6068464 -0.000003982 0.000004918 -0.000025674 0.000024220 -0.000006182 -0.000010562 -0.000000289 0.000002493 -0.000001849 -0.000017008 0.000027654 -0.000001532 -0.000003430 -0.000005544 0.000016675 -0.000004192 -0.000007753 -0.000006774 0.000009456 0.000016201 -0.000003544 -0.000012442 -0.000001161 -0.000008283 -0.000006850 -0.000020956 -0.000007714 -0.000004517 0.000006449 0.000004967 0.000009516 0.000010961 0.000000581 0.000003744 0.000015967 -0.000001497 -0.000022433 0.000005834 0.000031962 0.000012281 -0.000001973 0.000017785 0.000012393 -0.000009418 0.000012747 -0.000000953 -0.000009401 -0.000033400 -0.000005153 -0.000012057 -0.000016407 -0.000003493 -0.000006950 -0.000012878 0.000031186 -0.000012102 0.000036915 -0.000008265 -0.000002474 -0.000020904 -0.000021816 -0.000002430 -0.000011787 0.000041291 0.000003917 0.000023293 -0.000011562 0.000016482 -0.000003740 -0.000015847 -0.000004319 0.000015572 -0.000001856 -0.000008154 0.000006048 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,2.0866,1.1422;.9965,1.3235,1.4283;.7269,2.4648,.2547;2.1799,-.3246,1.0197;1.0508,.492,-2.2291;.1571,.2601,-1.9261;-1.9424,1.083,.7003;-.5524,1.6857,.9706;1.6391,-.0677,-1.6796;-2.4615,1.135,1.5124;1.9544,.1897,1.832;1.4823,-.4297,2.404;.5016,-3.0312,-.4142;.1892,-3.222,-1.3078;-.1636,-2.4274,-.0377;1.308,2.9202,-1.0854;1.2347,2.0757,-1.6019;.7191,3.5491,-1.5222;2.4746,-1.1494,-.4887;3.3571,-1.5081,-.6453;1.8552,-1.9177,-.4945;-1.965,-.2496,.1353;-1.0883,-1.1375,.8467;-3.2582,-.8102,.1514;-1.5001,-.1753,-1.2084; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF28 water EM64L-G16RevC.01 69 C1[X(BF3H14O7)] 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,2.0866,1.1422;.9965,1.3235,1.4283;.7269,2.4648,.2547;2.1799,-.3246,1.0197;1.0508,.492,-2.2291;.1571,.2601,-1.9261;-1.9424,1.083,.7003;-.5524,1.6857,.9706;1.6391,-.0677,-1.6796;-2.4615,1.135,1.5124;1.9544,.1897,1.832;1.4823,-.4297,2.404;.5016,-3.0312,-.4142;.1892,-3.222,-1.3078;-.1636,-2.4274,-.0377;1.308,2.9202,-1.0854;1.2347,2.0757,-1.6019;.7191,3.5491,-1.5222;2.4746,-1.1494,-.4887;3.3571,-1.508,-.6453;1.8552,-1.9177,-.4945;-1.965,-.2496,.1353;-1.0883,-1.1375,.8467;-3.2582,-.8102,.1514;-1.5001,-.1753,-1.2084; Optimization 7H2O-BF3/ CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CONF28/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 1 1 1 2 3 4 4 5 5 5 7 7 7 9 11 13 13 13 16 16 19 19 22 22 22 2 3 8 11 16 11 19 6 9 17 8 10 22 19 12 14 15 21 17 18 20 21 23 24 25 1.0256 1.0273 1.0237 1.5383 1.53 0.9875 1.7443 0.9718 0.9804 1.7132 1.539 0.9652 1.4477 1.8128 0.9663 0.9656 0.9741 1.7545 0.9926 0.966 0.9654 0.9869 1.4363 1.4096 1.4238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 14 14 15 3 3 17 4 4 4 9 9 20 7 7 7 23 23 24 1 1 1 5 5 5 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 19 19 19 22 22 22 22 22 22 3 8 8 9 17 17 10 22 22 4 12 12 15 21 21 17 18 18 9 20 21 20 21 21 23 24 25 24 25 25 107.8305 107.7408 108.0776 103.9329 101.8406 104.9589 108.4689 116.3059 111.6837 108.0646 108.8745 105.3484 105.0223 109.4277 98.6933 100.0475 110.993 105.877 102.0089 118.0566 105.4966 122.4437 99.8716 106.4727 111.484 112.0849 108.368 107.9738 107.4788 109.3347 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 1 11 1 5 5 13 1 1 11 1 5 5 13 2 3 4 8 9 17 21 2 3 4 8 9 17 21 11 16 19 7 19 16 19 11 16 19 7 19 16 19 5 4 3 5 1 2 6 5 4 3 5 1 2 6 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 179.1528 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 175.4984 175.2929 179.5667 174.0205 170.0555 171.0141 178.9313 179.0444 181.7603 180.1847 172.1897 180.9826 171.9041 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 6 6 17 17 17 2 2 2 12 12 12 8 8 8 10 10 10 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 7 7 7 7 7 7 13 13 13 13 13 13 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 19 19 19 22 22 22 22 22 22 19 19 19 19 19 19 10 22 10 22 4 12 4 12 17 18 17 18 3 18 3 18 4 20 21 4 20 21 9 20 21 9 20 21 23 24 25 23 24 25 4 9 20 4 9 20 92.1674 -34.7745 -151.6776 81.3805 -41.0566 -155.0948 75.2244 -38.8139 59.6209 170.8574 -55.3731 55.8634 44.1924 -69.7212 -62.623 -176.5366 -69.8683 154.2632 37.4714 34.6872 -101.1814 142.0268 6.4041 143.2934 -96.9511 121.6872 -101.4234 18.3321 47.9603 169.1304 -70.1253 -77.2699 43.9002 164.6444 147.2873 43.9747 -85.3811 39.5097 -63.8029 166.8413 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00123 0.00169 0.00200 0.00234 0.00277 0.00375 0.00422 0.00522 0.00600 0.00652 0.00873 0.00969 0.01009 0.01082 0.01207 0.01327 0.01400 0.01419 0.01569 0.01602 0.01708 0.01803 0.01835 0.02031 0.02209 0.02368 0.02612 0.02682 0.02924 0.03089 0.03406 0.03663 0.03803 0.04042 0.04959 0.05795 0.06183 0.06492 0.06850 0.07056 0.07742 0.08057 0.08308 0.09594 0.15885 0.16509 0.18894 0.22493 0.26915 0.28118 0.32727 0.34427 0.35560 0.37076 0.38307 0.42240 0.44013 0.45256 0.45836 0.48091 0.49166 0.50305 0.52365 0.52440 0.52539 0.52650 0.52733 1.62248 Angle between quadratic step and forces= 65.08 degrees. 1 2 3 0.00115266 0.00000433 0.00000000 0.00000307 0.00000138 0.00000138 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 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 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 1.93814 1.94136 1.93450 2.90691 2.89132 1.86605 3.29629 1.83637 1.85273 3.23756 2.90830 1.82395 2.73566 3.42576 1.82602 1.82479 1.84084 3.31556 1.87580 1.82553 1.82440 1.86506 2.71421 2.66372 2.69061 1.88200 1.88043 1.88631 1.81397 1.77745 1.83188 1.89314 2.02992 1.94925 1.88608 1.90022 1.83868 1.83299 1.90987 1.72252 1.74616 1.93719 1.84790 1.78039 2.06048 1.84126 2.13705 1.74309 1.85830 1.94576 1.95625 1.89138 1.88450 1.87586 1.90825 3.12681 3.06303 3.05944 3.13403 3.03723 2.96803 2.98476 3.12294 3.12491 3.17232 3.14482 3.00528 3.15874 3.00029 1.60862 -0.60693 -2.64727 1.42036 -0.71657 -2.70692 1.31291 -0.67743 1.04058 2.98202 -0.96644 0.97500 0.77130 -1.21686 -1.09298 -3.08115 -1.21943 2.69240 0.65400 0.60540 -1.76595 2.47884 0.11177 2.50094 -1.69212 2.12384 -1.77017 0.31996 0.83707 2.95188 -1.22392 -1.34861 0.76620 2.87359 2.57065 0.76750 -1.49018 0.68957 -1.11357 2.91193 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00016 0.00011 -0.00046 0.00059 -0.00011 0.00044 -0.00001 0.00005 -0.00054 -0.00054 0.00002 0.00003 -0.00031 0.00001 -0.00000 -0.00004 -0.00038 0.00003 -0.00001 -0.00002 0.00005 -0.00016 0.00009 0.00001 0.00005 0.00030 0.00010 0.00013 0.00023 0.00081 0.00026 -0.00032 -0.00005 -0.00013 -0.00021 -0.00005 0.00005 -0.00185 0.00001 -0.00047 -0.00028 0.00007 -0.00094 0.00483 0.00098 -0.00378 -0.00153 0.00008 0.00005 -0.00008 0.00003 0.00003 -0.00001 -0.00002 0.00036 -0.00014 0.00031 0.00003 0.00070 -0.00016 0.00039 -0.00005 -0.00023 0.00061 0.00028 0.00112 -0.00005 -0.00003 -0.00006 -0.00004 0.00025 0.00027 -0.00009 0.00009 0.00032 0.00050 -0.00001 -0.00031 -0.00037 -0.00066 0.00102 0.00153 0.00063 0.00114 -0.00063 -0.00317 -0.00004 0.00008 -0.00246 0.00067 -0.00026 -0.00234 0.00148 -0.00071 -0.00280 0.00102 -0.00065 -0.00063 -0.00068 -0.00070 -0.00068 -0.00073 -0.00084 0.00028 0.00571 -0.00058 0.00054 0.00598 0.00011 -0.00016 0.00011 -0.00046 0.00059 -0.00011 0.00044 -0.00001 0.00005 -0.00054 -0.00054 0.00002 0.00003 -0.00031 0.00001 -0.00000 -0.00004 -0.00038 0.00003 -0.00001 -0.00002 0.00005 -0.00016 0.00009 0.00001 0.00005 0.00030 0.00010 0.00013 0.00023 0.00081 0.00026 -0.00032 -0.00005 -0.00013 -0.00021 -0.00004 0.00005 -0.00185 0.00001 -0.00047 -0.00028 0.00007 -0.00094 0.00483 0.00098 -0.00378 -0.00153 0.00007 0.00005 -0.00008 0.00003 0.00003 -0.00001 -0.00002 0.00036 -0.00014 0.00031 0.00003 0.00070 -0.00016 0.00038 -0.00005 -0.00023 0.00061 0.00028 0.00112 -0.00005 -0.00003 -0.00006 -0.00004 0.00025 0.00027 -0.00009 0.00009 0.00032 0.00050 -0.00001 -0.00031 -0.00037 -0.00066 0.00102 0.00153 0.00063 0.00114 -0.00063 -0.00317 -0.00004 0.00008 -0.00246 0.00067 -0.00026 -0.00234 0.00148 -0.00071 -0.00280 0.00103 -0.00065 -0.00063 -0.00068 -0.00070 -0.00068 -0.00073 -0.00084 0.00028 0.00571 -0.00058 0.00054 0.00598 1.93825 1.94120 1.93461 2.90645 2.89191 1.86594 3.29672 1.83636 1.85278 3.23702 2.90776 1.82396 2.73569 3.42545 1.82603 1.82479 1.84080 3.31518 1.87583 1.82552 1.82438 1.86512 2.71405 2.66381 2.69062 1.88205 1.88074 1.88641 1.81410 1.77768 1.83268 1.89340 2.02960 1.94920 1.88595 1.90001 1.83863 1.83304 1.90802 1.72253 1.74569 1.93691 1.84797 1.77945 2.06530 1.84224 2.13326 1.74155 1.85837 1.94581 1.95617 1.89141 1.88453 1.87585 1.90823 3.12717 3.06289 3.05975 3.13406 3.03793 2.96787 2.98514 3.12289 3.12468 3.17292 3.14510 3.00639 3.15869 3.00026 1.60857 -0.60697 -2.64702 1.42063 -0.71666 -2.70683 1.31324 -0.67693 1.04057 2.98171 -0.96681 0.97434 0.77232 -1.21533 -1.09235 -3.08001 -1.22006 2.68924 0.65396 0.60548 -1.76841 2.47951 0.11151 2.49860 -1.69063 2.12313 -1.77297 0.32098 0.83642 2.95126 -1.22460 -1.34931 0.76552 2.87285 2.56980 0.76778 -1.48447 0.68900 -1.11303 2.91791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.006560 0.001153 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.050659e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.5490859356 25 25 25 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) -0.0252777671 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.025618 0.000000 1.027325 1.659079 0.000000 3.015056 2.069640 3.236797 0.000000 3.790366 3.751110 3.188421 3.535030 0.000000 3.577405 3.617651 3.152995 3.620949 0.971764 0.000000 2.562680 3.037272 3.038577 4.367707 4.229667 3.461681 0.000000 1.023692 1.655198 1.660125 3.392497 3.772749 3.305619 1.539008 0.000000 3.768890 3.465157 3.314661 2.764939 0.980421 1.537648 4.451420 3.860158 0.000000 3.013493 3.464076 3.676346 4.890281 5.171853 4.409704 0.965190 2.059437 5.333797 0.000000 2.563713 1.538269 3.028374 0.987469 4.171429 4.166415 4.155087 3.043769 3.535163 4.527245 0.000000 3.025316 2.064385 3.683496 1.553683 4.743560 4.580572 4.113363 3.266424 4.102628 4.335454 0.966290 0.000000 5.350787 4.754291 5.541148 3.492687 4.001084 3.638272 4.913525 5.027783 3.417265 5.463407 4.186955 3.958787 0.000000 5.849607 5.366507 5.922002 4.216084 3.922398 3.536686 5.206703 5.461437 3.491452 5.827755 4.961267 4.821452 0.965640 0.000000 4.696507 4.190964 4.981162 3.321477 3.847093 3.300205 4.003994 4.252746 3.393222 4.513674 3.851143 3.558336 0.974132 1.539163 0.000000 2.555375 2.994180 1.530023 3.964843 2.696324 3.017879 4.138722 3.035166 3.064297 4.913668 4.047839 4.840246 6.043176 6.247213 5.644466 0.000000 2.876013 3.131232 1.963726 3.677978 1.713242 2.136059 4.047129 3.156518 2.182560 4.923907 3.983354 4.731338 5.294199 5.407876 4.967874 0.992630 0.000000 3.058975 3.706176 2.081635 4.858049 3.155257 3.361081 4.254927 3.361993 3.735282 5.015207 4.905398 5.641675 6.676513 6.795214 6.221064 0.966026 1.563069 0.000000 4.188659 3.460475 4.082814 1.744321 2.783910 3.069716 5.089929 4.396620 1.812835 5.795429 2.729395 3.141737 2.727519 3.192087 2.965944 4.275311 3.630106 5.121116 0.000000 5.001692 4.229659 4.848876 2.357719 3.439155 3.873856 6.050586 5.300556 2.469057 6.745136 3.314648 3.738455 3.244584 3.662265 3.689182 4.899166 4.273545 5.770903 0.965429 0.000000 4.572532 3.865245 4.587033 2.221859 3.076145 3.110558 4.985369 4.574724 2.207695 5.655065 3.140690 3.279441 1.754519 2.266685 2.131648 4.904487 4.190324 5.677445 0.986950 1.564126 0.000000 3.455694 3.594010 3.824744 4.238864 3.903332 3.002140 1.447651 2.537504 4.039394 2.014897 4.293487 4.130747 3.758136 3.944414 2.831536 4.717064 4.320090 4.937846 4.572633 5.524330 4.215808 0.000000 3.552378 3.277288 4.076925 3.372172 4.085523 3.345521 2.383623 2.876272 3.868479 2.737275 3.462696 3.087678 2.775623 3.258717 1.816896 5.093088 4.660042 5.553566 3.804909 4.703709 3.327382 1.436297 0.000000 4.750253 4.928063 5.159212 5.528391 5.092208 4.138372 2.370031 3.771282 5.280876 2.504185 5.567456 5.262280 4.403342 4.453199 3.496810 6.024624 5.620379 6.133808 5.778400 6.699608 5.271684 1.409582 2.302035 0.000000 3.762027 3.928250 3.751000 4.304512 2.827434 1.857693 2.328511 3.018220 3.176162 3.169139 4.616392 4.691307 3.576841 3.485121 2.868532 4.181214 3.563808 4.346777 4.155067 5.068113 3.847505 1.423811 2.306216 2.311520 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0501,-1.8479,1.1695;-1.2904,-.9368,1.5744;-1.6212,-1.9776,.3254;-1.779,1.0677,1.4109;-1.4349,.1978,-1.9981;-.493,.0436,-1.8154;1.4071,-1.7601,.4472;-.0671,-1.8137,.8857;-1.6927,.8836,-1.3466;1.9543,-2.0821,1.1742;-1.6798,.4315,2.1595;-.9422,.7681,2.6852;.643,3.0596,-.127;.9007,3.2019,-1.0467;1.0598,2.2157,.1243;-2.4825,-2.0487,-.9371;-2.1465,-1.25,-1.4212;-2.2382,-2.8093,-1.4803;-1.9004,2.0824,-.0027;-2.586,2.762,-.0163;-1.0363,2.5554,-.0628;1.8809,-.4882,-.0562;1.5053,.5936,.8108;3.2829,-.4639,-.1996;1.2734,-.2522,-1.3221; 0.7103174 0.5680887 0.4579891 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= 326 RedAO= T EigKep= 1.27D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075651629301 -860.075651629 1 8.572818653771e+02 -3.650720197116e+03 1.127827762291e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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= 25. Will process 26 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 7787 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1439845617. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 53301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 1.80D-14 1.28D-09 XBig12= 3.47D+01 1.10D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.73D+00 1.58D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 4.23D-02 1.94D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.17D-04 9.45D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.13D-07 4.18D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 2.61D-10 1.15D-06. 4 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 2.23D-13 3.44D-08. 2 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 2.69D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.019 -0.439 94.690 1.350 0.057 91.579 89.515 -1.107 88.481 1.457 0.028 86.618 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4298.800S Tue Apr 25 09:30:39 2023 -24.64624 -24.64381 -24.63908 -19.17258 -19.13644 -19.13468 -19.13399 -19.13238 -19.12596 -19.12130 -6.85560 -1.19764 -1.15540 -1.15168 -1.07730 -1.03175 -1.02600 -1.02078 -1.01353 -1.00965 -1.00351 -0.58023 -0.57328 -0.57126 -0.54864 -0.54226 -0.54131 -0.53776 -0.53369 -0.52384 -0.49908 -0.49381 -0.44297 -0.43814 -0.42638 -0.42019 -0.41433 -0.40720 -0.40423 -0.40114 -0.39006 -0.38696 -0.38217 -0.36944 -0.36159 -0.33957 -0.33661 -0.33213 -0.32950 -0.32685 -0.32142 -0.00573 0.01939 0.02558 0.02965 0.06186 0.06881 0.07342 0.09004 0.10097 0.11293 0.12529 0.12890 0.13790 0.14113 0.14319 0.14745 0.14926 0.16398 0.17003 0.17813 0.18071 0.18793 0.19236 0.19781 0.20938 0.21609 0.21900 0.22632 0.23196 0.23828 0.24357 0.25162 0.25333 0.25783 0.26756 0.26817 0.27365 0.28114 0.28571 0.29009 0.29177 0.30331 0.30743 0.31127 0.31301 0.31836 0.32592 0.33990 0.35013 0.35278 0.36849 0.37611 0.39034 0.40495 0.41796 0.42812 0.45791 0.47724 0.48515 0.49688 0.50257 0.51223 0.52047 0.52801 0.54160 0.54698 0.55293 0.56023 0.57517 0.58410 0.59903 0.60721 0.61125 0.62064 0.62692 0.65764 0.67409 0.69294 0.70557 0.77399 0.91862 0.94731 0.96292 0.96792 0.98121 0.98514 0.99390 1.00295 1.01213 1.01849 1.03147 1.04405 1.06364 1.07301 1.08122 1.09042 1.09674 1.10516 1.12153 1.12956 1.13339 1.14475 1.16586 1.19303 1.22178 1.25517 1.26153 1.26542 1.27973 1.30254 1.31329 1.33257 1.33919 1.34622 1.35243 1.36081 1.36831 1.37795 1.38500 1.39811 1.40643 1.41713 1.42066 1.44187 1.44780 1.46543 1.47291 1.48745 1.51027 1.51959 1.52122 1.55519 1.55916 1.57420 1.59283 1.59335 1.62944 1.63258 1.65670 1.67119 1.70144 1.70378 1.73489 1.74936 1.75571 1.80935 1.84372 1.85890 1.87392 1.99110 2.00404 2.01426 2.02080 2.04048 2.04458 2.06180 2.07891 2.14679 2.20601 2.23014 2.25068 2.26081 2.28647 2.31983 2.35055 2.37331 2.40217 2.42099 2.45824 2.48755 2.57905 2.60748 2.61680 2.63218 2.66927 2.70178 2.72062 2.74009 2.75005 2.76891 2.79177 2.82232 2.85150 2.88034 3.07261 3.09466 3.10289 3.11338 3.12388 3.13361 3.14164 3.15114 3.15391 3.16929 3.17741 3.20671 3.21911 3.27745 3.28659 3.30280 3.30965 3.31415 3.33173 3.35822 3.50416 3.52795 3.67472 3.69974 3.70737 3.72784 3.74171 3.78638 3.80395 3.80937 3.82215 3.83902 3.84687 3.84990 3.86740 3.87574 3.90716 3.91284 3.91809 3.92405 3.93455 3.95156 3.95765 3.96706 4.09313 4.22112 4.23149 4.36037 4.65294 4.66355 4.95988 4.99284 5.00518 5.03531 5.04131 5.05054 5.13728 5.28872 5.36673 5.38695 5.39846 5.45297 5.47325 5.55262 5.63344 5.64719 5.65423 5.66810 5.71239 5.75383 5.76019 6.30543 6.31843 6.36543 6.40975 6.41621 6.45918 6.51487 6.62358 6.66135 14.54708 49.86214 49.88296 49.91191 49.92328 49.93468 49.94154 49.95954 66.83633 66.84529 66.85714 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.734762 0.503899 0.523072 0.413928 -0.649462 0.295523 -0.814750 0.545313 0.361945 0.336474 -0.687052 0.309550 -0.663397 0.313157 0.324304 -0.739291 0.412797 0.328054 -0.769897 0.346787 0.431888 0.985014 -0.447280 -0.442512 -0.483301 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 22 23 24 25 O O O O O O O B F F F 0.837522 0.008007 -0.478276 0.036426 -0.025936 0.001560 0.008778 0.985014 -0.447280 -0.442512 -0.483301 -0.00000 -1.91404651e+00 3.22154609e-01 8.65822178e-01 9.50194646e+01 -4.38620468e-01 9.46901209e+01 1.35015149e+00 5.67560158e-02 9.15785715e+01 -12.6178 0.0005 0.0006 0.0008 5.3335 13.0736 35.3645 40.0811 47.5278 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2275 39.4400 47.2999 52.3828 61.0772 65.2708 74.4929 79.9171 116.4158 143.8111 160.1690 191.7631 201.1588 234.1296 241.1136 248.4767 273.3392 282.2096 297.0506 308.3591 337.1052 348.3625 358.0451 368.8918 392.6919 406.3880 422.1931 456.2935 482.1431 494.4208 504.5141 512.5142 534.5264 556.3212 597.9775 688.1032 737.8384 743.7703 798.2365 820.1487 860.8838 883.5216 917.1051 969.5311 1022.6921 1029.8381 1134.4525 1339.0021 1595.2129 1612.8295 1626.0021 1636.2075 1652.1310 1702.7697 1755.2904 2530.3138 2586.0923 2778.7020 3239.9322 3322.7173 3374.7936 3504.3301 3643.0013 3696.4833 3816.5339 3818.6648 3825.6351 3827.0134 3828.1526 8.4821 5.7068 7.1937 7.2914 7.2105 7.4423 5.5186 5.1710 6.5943 7.2532 5.8176 3.2352 4.7362 5.7836 4.8482 4.2035 1.2419 1.3974 4.4282 4.5266 3.3238 1.7607 1.6508 1.1806 1.1444 1.6655 1.0596 1.1097 2.1120 1.8880 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -860.0756516 8.516E-10 1.455E-5 0.1850861 0.2056697 -859.8699819 -859.8690377 -859.9399216 -6.5863594,4.7791358,1.8072237,-11.9322864,-3.6287084,2.4714172 C01 [X(B1F3H14O7)] 1.9953775 0.4089153 0.6068466 -1.4252539 -0.0379314 -0.0001348 -0.0186355 -1.1141526 0.3530699 -0.0045721 0.3340896 -1.1297744 0.8246789 -0.5740952 0.2617931 -0.5871444 1.0623075 -0.2710152 0.264233 -0.2724223 0.5087111 0.4897754 0.1801632 -0.3862316 0.1834457 0.5895283 -0.4166782 -0.38984 -0.414507 1.3435493 0.4508746 -0.1076289 -0.1498163 -0.0827146 0.5100363 0.2850181 -0.1353942 0.315751 0.902502 -0.9752451 0.0833655 -0.0981574 0.079356 -1.1704528 -0.1247274 -0.0938957 -0.0930067 -0.9038626 0.6492133 0.0656185 -0.1311903 0.0266 0.3874915 0.0178953 -0.0656685 0.0250636 0.4333697 -1.2238451 -0.1471971 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-0.000005547 0.000016688 -0.000004178 -0.000007751 -0.000006782 0.000009453 0.000016215 -0.000003537 -0.000012445 -0.000001163 -0.000008285 -0.000006857 -0.000020951 -0.000007720 -0.000004514 0.000006446 0.000004961 0.000009508 0.000010949 0.000000577 0.000003752 0.000015974 -0.000001504 -0.000022429 0.000005837 0.000031965 0.000012280 -0.000001973 0.000017780 0.000012393 -0.000009422 0.000012748 -0.000000942 -0.000009398 -0.000033394 -0.000005155 -0.000012069 -0.000016411 -0.000003501 -0.000006943 -0.000012883 0.000031185 -0.000012103 0.000036913 -0.000008262 -0.000002476 -0.000020904 -0.000021818 -0.000002431 -0.000011786 0.000041301 0.000003941 0.000023329 -0.000011549 0.000016468 -0.000003730 -0.000015886 -0.000004338 0.000015571 -0.000001842 -0.000008155 0.000006004 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,2.0866,1.1422;.9965,1.3235,1.4283;.7269,2.4648,.2547;2.1799,-.3246,1.0197;1.0508,.492,-2.2291;.1571,.2601,-1.9261;-1.9424,1.083,.7003;-.5524,1.6857,.9706;1.6391,-.0677,-1.6796;-2.4615,1.135,1.5124;1.9544,.1897,1.832;1.4823,-.4297,2.404;.5016,-3.0312,-.4142;.1892,-3.222,-1.3078;-.1636,-2.4274,-.0377;1.308,2.9202,-1.0854;1.2347,2.0757,-1.6019;.7191,3.5491,-1.5222;2.4746,-1.1494,-.4887;3.3571,-1.5081,-.6453;1.8552,-1.9177,-.4945;-1.965,-.2496,.1353;-1.0883,-1.1375,.8467;-3.2582,-.8102,.1514;-1.5001,-.1753,-1.2084; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,2.0866,1.1422;.9965,1.3235,1.4283;.7269,2.4648,.2547;2.1799,-.3246,1.0197;1.0508,.492,-2.2291;.1571,.2601,-1.9261;-1.9424,1.083,.7003;-.5524,1.6857,.9706;1.6391,-.0677,-1.6796;-2.4615,1.135,1.5124;1.9544,.1897,1.832;1.4823,-.4297,2.404;.5016,-3.0312,-.4142;.1892,-3.222,-1.3078;-.1636,-2.4274,-.0377;1.308,2.9202,-1.0854;1.2347,2.0757,-1.6019;.7191,3.5491,-1.5222;2.4746,-1.1494,-.4887;3.3571,-1.508,-.6453;1.8552,-1.9177,-.4945;-1.965,-.2496,.1353;-1.0883,-1.1375,.8467;-3.2582,-.8102,.1514;-1.5001,-.1753,-1.2084; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.5490859356 25 25 25 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) -0.0252777671 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025618 0.000000 1.027325 1.659079 0.000000 3.015056 2.069640 3.236797 0.000000 3.790366 3.751110 3.188421 3.535030 0.000000 3.577405 3.617651 3.152995 3.620949 0.971764 0.000000 2.562680 3.037272 3.038577 4.367707 4.229667 3.461681 0.000000 1.023692 1.655198 1.660125 3.392497 3.772749 3.305619 1.539008 0.000000 3.768890 3.465157 3.314661 2.764939 0.980421 1.537648 4.451420 3.860158 0.000000 3.013493 3.464076 3.676346 4.890281 5.171853 4.409704 0.965190 2.059437 5.333797 0.000000 2.563713 1.538269 3.028374 0.987469 4.171429 4.166415 4.155087 3.043769 3.535163 4.527245 0.000000 3.025316 2.064385 3.683496 1.553683 4.743560 4.580572 4.113363 3.266424 4.102628 4.335454 0.966290 0.000000 5.350787 4.754291 5.541148 3.492687 4.001084 3.638272 4.913525 5.027783 3.417265 5.463407 4.186955 3.958787 0.000000 5.849607 5.366507 5.922002 4.216084 3.922398 3.536686 5.206703 5.461437 3.491452 5.827755 4.961267 4.821452 0.965640 0.000000 4.696507 4.190964 4.981162 3.321477 3.847093 3.300205 4.003994 4.252746 3.393222 4.513674 3.851143 3.558336 0.974132 1.539163 0.000000 2.555375 2.994180 1.530023 3.964843 2.696324 3.017879 4.138722 3.035166 3.064297 4.913668 4.047839 4.840246 6.043176 6.247213 5.644466 0.000000 2.876013 3.131232 1.963726 3.677978 1.713242 2.136059 4.047129 3.156518 2.182560 4.923907 3.983354 4.731338 5.294199 5.407876 4.967874 0.992630 0.000000 3.058975 3.706176 2.081635 4.858049 3.155257 3.361081 4.254927 3.361993 3.735282 5.015207 4.905398 5.641675 6.676513 6.795214 6.221064 0.966026 1.563069 0.000000 4.188659 3.460475 4.082814 1.744321 2.783910 3.069716 5.089929 4.396620 1.812835 5.795429 2.729395 3.141737 2.727519 3.192087 2.965944 4.275311 3.630106 5.121116 0.000000 5.001692 4.229659 4.848876 2.357719 3.439155 3.873856 6.050586 5.300556 2.469057 6.745136 3.314648 3.738455 3.244584 3.662265 3.689182 4.899166 4.273545 5.770903 0.965429 0.000000 4.572532 3.865245 4.587033 2.221859 3.076145 3.110558 4.985369 4.574724 2.207695 5.655065 3.140690 3.279441 1.754519 2.266685 2.131648 4.904487 4.190324 5.677445 0.986950 1.564126 0.000000 3.455694 3.594010 3.824744 4.238864 3.903332 3.002140 1.447651 2.537504 4.039394 2.014897 4.293487 4.130747 3.758136 3.944414 2.831536 4.717064 4.320090 4.937846 4.572633 5.524330 4.215808 0.000000 3.552378 3.277288 4.076925 3.372172 4.085523 3.345521 2.383623 2.876272 3.868479 2.737275 3.462696 3.087678 2.775623 3.258717 1.816896 5.093088 4.660042 5.553566 3.804909 4.703709 3.327382 1.436297 0.000000 4.750253 4.928063 5.159212 5.528391 5.092208 4.138372 2.370031 3.771282 5.280876 2.504185 5.567456 5.262280 4.403342 4.453199 3.496810 6.024624 5.620379 6.133808 5.778400 6.699608 5.271684 1.409582 2.302035 0.000000 3.762027 3.928250 3.751000 4.304512 2.827434 1.857693 2.328511 3.018220 3.176162 3.169139 4.616392 4.691307 3.576841 3.485121 2.868532 4.181214 3.563808 4.346777 4.155067 5.068113 3.847505 1.423811 2.306216 2.311520 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0501,-1.8479,1.1695;-1.2904,-.9368,1.5744;-1.6212,-1.9776,.3254;-1.779,1.0677,1.4109;-1.4349,.1978,-1.9981;-.493,.0436,-1.8154;1.4071,-1.7601,.4472;-.0671,-1.8137,.8857;-1.6927,.8836,-1.3466;1.9543,-2.0821,1.1742;-1.6798,.4315,2.1595;-.9422,.7681,2.6852;.643,3.0596,-.127;.9007,3.2019,-1.0467;1.0598,2.2157,.1243;-2.4825,-2.0487,-.9371;-2.1465,-1.25,-1.4212;-2.2382,-2.8093,-1.4803;-1.9004,2.0824,-.0027;-2.586,2.762,-.0163;-1.0363,2.5554,-.0628;1.8809,-.4882,-.0562;1.5053,.5936,.8108;3.2829,-.4639,-.1996;1.2734,-.2522,-1.3221; 0.7103174 0.5680887 0.4579891 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= 326 RedAO= T EigKep= 1.27D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075651629290 -860.075651629 1 8.572818635577e+02 -3.650720197368e+03 1.127827764363e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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. PT69.300S Tue Apr 25 09:30:48 2023 -24.64624 -24.64381 -24.63908 -19.17258 -19.13644 -19.13468 -19.13399 -19.13238 -19.12596 -19.12130 -6.85560 -1.19764 -1.15540 -1.15168 -1.07730 -1.03175 -1.02600 -1.02078 -1.01353 -1.00965 -1.00351 -0.58023 -0.57328 -0.57126 -0.54864 -0.54226 -0.54131 -0.53776 -0.53369 -0.52384 -0.49908 -0.49381 -0.44297 -0.43814 -0.42638 -0.42019 -0.41433 -0.40720 -0.40423 -0.40114 -0.39006 -0.38696 -0.38217 -0.36944 -0.36159 -0.33957 -0.33661 -0.33213 -0.32950 -0.32685 -0.32142 -0.00573 0.01939 0.02558 0.02965 0.06186 0.06881 0.07342 0.09004 0.10097 0.11293 0.12529 0.12890 0.13790 0.14113 0.14319 0.14745 0.14926 0.16398 0.17003 0.17813 0.18071 0.18793 0.19236 0.19781 0.20938 0.21609 0.21900 0.22632 0.23196 0.23828 0.24357 0.25162 0.25333 0.25783 0.26756 0.26817 0.27365 0.28114 0.28571 0.29009 0.29177 0.30331 0.30743 0.31127 0.31301 0.31836 0.32592 0.33990 0.35013 0.35278 0.36849 0.37611 0.39034 0.40495 0.41796 0.42812 0.45791 0.47724 0.48515 0.49688 0.50257 0.51223 0.52047 0.52801 0.54160 0.54698 0.55293 0.56023 0.57517 0.58410 0.59903 0.60721 0.61125 0.62064 0.62692 0.65764 0.67409 0.69294 0.70557 0.77399 0.91862 0.94731 0.96292 0.96792 0.98121 0.98514 0.99390 1.00295 1.01213 1.01849 1.03147 1.04405 1.06364 1.07301 1.08122 1.09042 1.09674 1.10516 1.12153 1.12956 1.13339 1.14475 1.16586 1.19303 1.22178 1.25517 1.26153 1.26542 1.27973 1.30254 1.31329 1.33257 1.33919 1.34622 1.35243 1.36081 1.36831 1.37795 1.38500 1.39811 1.40643 1.41713 1.42066 1.44187 1.44780 1.46543 1.47291 1.48745 1.51027 1.51959 1.52122 1.55519 1.55916 1.57420 1.59283 1.59335 1.62944 1.63258 1.65670 1.67119 1.70144 1.70378 1.73489 1.74936 1.75571 1.80935 1.84372 1.85890 1.87392 1.99110 2.00404 2.01426 2.02080 2.04048 2.04458 2.06180 2.07891 2.14679 2.20601 2.23014 2.25068 2.26081 2.28647 2.31983 2.35055 2.37331 2.40217 2.42099 2.45824 2.48755 2.57905 2.60748 2.61680 2.63218 2.66927 2.70178 2.72062 2.74009 2.75005 2.76891 2.79177 2.82232 2.85150 2.88034 3.07261 3.09466 3.10289 3.11338 3.12388 3.13361 3.14164 3.15114 3.15391 3.16929 3.17741 3.20671 3.21911 3.27745 3.28659 3.30280 3.30965 3.31415 3.33173 3.35822 3.50416 3.52795 3.67472 3.69974 3.70737 3.72784 3.74171 3.78638 3.80395 3.80937 3.82215 3.83902 3.84687 3.84990 3.86740 3.87574 3.90716 3.91284 3.91809 3.92405 3.93455 3.95156 3.95765 3.96706 4.09313 4.22112 4.23149 4.36037 4.65294 4.66355 4.95988 4.99284 5.00518 5.03531 5.04131 5.05054 5.13728 5.28872 5.36673 5.38695 5.39846 5.45297 5.47325 5.55262 5.63344 5.64719 5.65423 5.66810 5.71239 5.75383 5.76019 6.30543 6.31843 6.36543 6.40975 6.41621 6.45918 6.51487 6.62358 6.66135 14.54708 49.86214 49.88296 49.91191 49.92328 49.93468 49.94154 49.95954 66.83633 66.84529 66.85714 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.734762 0.503899 0.523072 0.413928 -0.649462 0.295523 -0.814750 0.545313 0.361945 0.336474 -0.687052 0.309550 -0.663397 0.313157 0.324304 -0.739291 0.412797 0.328054 -0.769897 0.346786 0.431888 0.985014 -0.447280 -0.442512 -0.483301 -0.00000 -4.8650 0.8188 2.2007 5.4020 -86.6464 -53.2349 -68.8159 -6.6657 4.8187 -2.8552 -17.0806 16.3308 0.7498 -6.6657 4.8187 -2.8552 -34.2605 -6.9791 25.4707 -27.8958 27.5287 4.4999 20.6721 -2.2863 -27.9378 -25.9137 -1613.5643 -998.2579 -612.3427 -91.2224 35.5089 -60.8895 -25.7364 8.2649 28.4822 -324.0303 -368.8855 -224.4357 -19.5174 29.3815 13.1607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0756516 RMSD=7.999e-10 Dipole=1.9953774,0.4089151,0.6068465 Quadrupole=-6.5863585,4.779136,1.8072226,-11.9322856,-3.628708,2.4714172 PG=C01 [X(B1F3H14O7)] 0 0.3737807996 2.0865818324 1.1422334387 0 0.9964638396 1.3234807759 1.4283009957 0 0.7268738923 2.4647791598 0.2547154302 0 2.1798763755 -0.3245539366 1.0197359889 0 1.0508384058 0.4920259011 -2.2290960154 0 0.1571293801 0.2600607597 -1.9261069154 0 -1.9424392081 1.0830361048 0.7002516074 0 -0.5524062078 1.6857338617 0.9706385047 0 1.6390862778 -0.0676603328 -1.67960494 0 -2.4614572148 1.1349657965 1.5123574116 0 1.9544396566 0.1896636441 1.8320491586 0 1.4822599033 -0.4297130741 2.4040062766 0 0.5016306867 -3.0312281767 -0.4142344729 0 0.189233343 -3.2220107704 -1.3078061586 0 -0.1636278958 -2.4274049325 -0.0377217954 0 1.3080112318 2.9201822089 -1.0853808203 0 1.2346714837 2.0756962539 -1.6018876415 0 0.7190706951 3.5491225941 -1.5221761075 0 2.4745718597 -1.1493902725 -0.4887252855 0 3.3571301522 -1.5080502271 -0.6452716515 0 1.855159433 -1.9177417528 -0.4945196709 0 -1.9650221219 -0.2496470258 0.1353287832 0 -1.08827017 -1.1374607192 0.8466941073 0 -3.2582434993 -0.8102201565 0.151355254 0 -1.5000788971 -0.1753063473 -1.2083743065 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,2.0866,1.1422;.9965,1.3235,1.4283;.7269,2.4648,.2547;2.1799,-.3246,1.0197;1.0508,.492,-2.2291;.1571,.2601,-1.9261;-1.9424,1.083,.7003;-.5524,1.6857,.9706;1.6391,-.0677,-1.6796;-2.4615,1.135,1.5124;1.9544,.1897,1.832;1.4823,-.4297,2.404;.5016,-3.0312,-.4142;.1892,-3.222,-1.3078;-.1636,-2.4274,-.0377;1.308,2.9202,-1.0854;1.2347,2.0757,-1.6019;.7191,3.5491,-1.5222;2.4746,-1.1494,-.4887;3.3571,-1.508,-.6453;1.8552,-1.9177,-.4945;-1.965,-.2496,.1353;-1.0883,-1.1375,.8467;-3.2582,-.8102,.1514;-1.5001,-.1753,-1.2084; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 805.5490859356 25 25 25 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) -0.0252777671 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025618 0.000000 1.027325 1.659079 0.000000 3.015056 2.069640 3.236797 0.000000 3.790366 3.751110 3.188421 3.535030 0.000000 3.577405 3.617651 3.152995 3.620949 0.971764 0.000000 2.562680 3.037272 3.038577 4.367707 4.229667 3.461681 0.000000 1.023692 1.655198 1.660125 3.392497 3.772749 3.305619 1.539008 0.000000 3.768890 3.465157 3.314661 2.764939 0.980421 1.537648 4.451420 3.860158 0.000000 3.013493 3.464076 3.676346 4.890281 5.171853 4.409704 0.965190 2.059437 5.333797 0.000000 2.563713 1.538269 3.028374 0.987469 4.171429 4.166415 4.155087 3.043769 3.535163 4.527245 0.000000 3.025316 2.064385 3.683496 1.553683 4.743560 4.580572 4.113363 3.266424 4.102628 4.335454 0.966290 0.000000 5.350787 4.754291 5.541148 3.492687 4.001084 3.638272 4.913525 5.027783 3.417265 5.463407 4.186955 3.958787 0.000000 5.849607 5.366507 5.922002 4.216084 3.922398 3.536686 5.206703 5.461437 3.491452 5.827755 4.961267 4.821452 0.965640 0.000000 4.696507 4.190964 4.981162 3.321477 3.847093 3.300205 4.003994 4.252746 3.393222 4.513674 3.851143 3.558336 0.974132 1.539163 0.000000 2.555375 2.994180 1.530023 3.964843 2.696324 3.017879 4.138722 3.035166 3.064297 4.913668 4.047839 4.840246 6.043176 6.247213 5.644466 0.000000 2.876013 3.131232 1.963726 3.677978 1.713242 2.136059 4.047129 3.156518 2.182560 4.923907 3.983354 4.731338 5.294199 5.407876 4.967874 0.992630 0.000000 3.058975 3.706176 2.081635 4.858049 3.155257 3.361081 4.254927 3.361993 3.735282 5.015207 4.905398 5.641675 6.676513 6.795214 6.221064 0.966026 1.563069 0.000000 4.188659 3.460475 4.082814 1.744321 2.783910 3.069716 5.089929 4.396620 1.812835 5.795429 2.729395 3.141737 2.727519 3.192087 2.965944 4.275311 3.630106 5.121116 0.000000 5.001692 4.229659 4.848876 2.357719 3.439155 3.873856 6.050586 5.300556 2.469057 6.745136 3.314648 3.738455 3.244584 3.662265 3.689182 4.899166 4.273545 5.770903 0.965429 0.000000 4.572532 3.865245 4.587033 2.221859 3.076145 3.110558 4.985369 4.574724 2.207695 5.655065 3.140690 3.279441 1.754519 2.266685 2.131648 4.904487 4.190324 5.677445 0.986950 1.564126 0.000000 3.455694 3.594010 3.824744 4.238864 3.903332 3.002140 1.447651 2.537504 4.039394 2.014897 4.293487 4.130747 3.758136 3.944414 2.831536 4.717064 4.320090 4.937846 4.572633 5.524330 4.215808 0.000000 3.552378 3.277288 4.076925 3.372172 4.085523 3.345521 2.383623 2.876272 3.868479 2.737275 3.462696 3.087678 2.775623 3.258717 1.816896 5.093088 4.660042 5.553566 3.804909 4.703709 3.327382 1.436297 0.000000 4.750253 4.928063 5.159212 5.528391 5.092208 4.138372 2.370031 3.771282 5.280876 2.504185 5.567456 5.262280 4.403342 4.453199 3.496810 6.024624 5.620379 6.133808 5.778400 6.699608 5.271684 1.409582 2.302035 0.000000 3.762027 3.928250 3.751000 4.304512 2.827434 1.857693 2.328511 3.018220 3.176162 3.169139 4.616392 4.691307 3.576841 3.485121 2.868532 4.181214 3.563808 4.346777 4.155067 5.068113 3.847505 1.423811 2.306216 2.311520 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0501,-1.8479,1.1695;-1.2904,-.9368,1.5744;-1.6212,-1.9776,.3254;-1.779,1.0677,1.4109;-1.4349,.1978,-1.9981;-.493,.0436,-1.8154;1.4071,-1.7601,.4472;-.0671,-1.8137,.8857;-1.6927,.8836,-1.3466;1.9543,-2.0821,1.1742;-1.6798,.4315,2.1595;-.9422,.7681,2.6852;.643,3.0596,-.127;.9007,3.2019,-1.0467;1.0598,2.2157,.1243;-2.4825,-2.0487,-.9371;-2.1465,-1.25,-1.4212;-2.2382,-2.8093,-1.4803;-1.9004,2.0824,-.0027;-2.586,2.762,-.0163;-1.0363,2.5554,-.0628;1.8809,-.4882,-.0562;1.5053,.5936,.8108;3.2829,-.4639,-.1996;1.2734,-.2522,-1.3221; 0.7103174 0.5680887 0.4579891 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= 326 RedAO= T EigKep= 1.27D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 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= 336 336 336 336 336 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.075651629290 -860.075651629 1 8.572818635577e+02 -3.650720197368e+03 1.127827764363e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324386980 LenY= 11324272970 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 7.7904 159.15 0.0206 0.000 50 52 0.10565 51 52 0.67049 51 53 0.10614 -859.789360741 2 Singlet-A 7.8515 157.91 0.0344 0.000 50 52 0.66453 50 53 -0.17184 3 Singlet-A 7.9269 156.41 0.0706 0.000 48 52 0.14659 49 52 0.63762 49 53 0.19463 4 Singlet-A 8.0505 154.01 0.0257 0.000 48 52 0.64489 48 53 0.15311 49 52 -0.14962 5 Singlet-A 8.1870 151.44 0.0885 0.000 46 52 0.15290 47 52 0.65070 6 Singlet-A 8.3050 149.29 0.0643 0.000 46 52 0.64073 46 54 -0.16084 47 52 -0.13987 7 Singlet-A 8.6009 144.15 0.0058 0.000 50 52 0.18115 50 53 0.64096 51 53 0.13845 8 Singlet-A 8.6698 143.01 0.0014 0.000 50 53 -0.13164 51 52 -0.11094 51 53 0.67005 9 Singlet-A 8.7380 141.89 0.0241 0.000 51 52 0.14054 51 54 0.58281 51 55 0.32818 10 Singlet-A 8.7865 141.11 0.0268 0.000 45 52 0.15573 48 53 0.12119 49 52 -0.22286 49 53 0.56275 49 54 0.20138 11 Singlet-A 8.8209 140.56 0.0317 0.000 45 52 0.65712 45 53 -0.13722 49 53 -0.12668 12 Singlet-A 8.8586 139.96 0.0045 0.000 50 54 0.65891 50 55 0.16962 13 Singlet-A 8.8921 139.43 0.0123 0.000 48 52 -0.14079 48 53 0.36717 49 53 -0.13111 49 54 0.13331 51 54 -0.23324 51 55 0.44290 14 Singlet-A 8.9097 139.16 0.0079 0.000 47 53 -0.10240 48 52 -0.11655 48 53 0.43131 49 53 -0.15405 51 54 0.25279 51 55 -0.38981 15 Singlet-A 8.9610 138.36 0.0013 0.000 50 54 -0.19101 50 55 0.64983 16 Singlet-A 9.0059 137.67 0.0122 0.000 44 52 0.13096 48 53 -0.22026 49 53 -0.16258 49 54 0.56340 49 55 -0.12576 17 Singlet-A 9.0282 137.33 0.0047 0.000 44 52 0.61107 46 54 -0.11492 47 53 0.15540 48 53 0.10192 48 54 0.17583 18 Singlet-A 9.0432 137.10 0.0134 0.000 44 52 -0.21098 46 54 -0.17202 46 55 -0.15074 47 54 0.15798 48 53 -0.11574 48 54 0.46802 49 53 -0.11813 49 55 -0.19953 50 55 -0.10101 19 Singlet-A 9.0694 136.71 0.0047 0.000 44 52 -0.17960 46 53 0.14775 47 52 -0.11289 47 53 0.60790 49 54 0.10469 20 Singlet-A 9.1353 135.72 0.0223 0.000 46 52 0.11263 46 54 0.25443 47 54 -0.22198 47 55 -0.18485 48 54 0.36453 48 55 -0.33933 49 55 0.18654 PT3382.500S Tue Apr 25 09:37:53 2023 -24.64624 -24.64381 -24.63908 -19.17258 -19.13644 -19.13468 -19.13399 -19.13238 -19.12596 -19.12130 -6.85560 -1.19764 -1.15540 -1.15168 -1.07730 -1.03175 -1.02600 -1.02078 -1.01353 -1.00965 -1.00351 -0.58023 -0.57328 -0.57126 -0.54864 -0.54226 -0.54131 -0.53776 -0.53369 -0.52384 -0.49908 -0.49381 -0.44297 -0.43814 -0.42638 -0.42019 -0.41433 -0.40720 -0.40423 -0.40114 -0.39006 -0.38696 -0.38217 -0.36944 -0.36159 -0.33957 -0.33661 -0.33213 -0.32950 -0.32685 -0.32142 -0.00573 0.01939 0.02558 0.02965 0.06186 0.06881 0.07342 0.09004 0.10097 0.11293 0.12529 0.12890 0.13790 0.14113 0.14319 0.14745 0.14926 0.16398 0.17003 0.17813 0.18071 0.18793 0.19236 0.19781 0.20938 0.21609 0.21900 0.22632 0.23196 0.23828 0.24357 0.25162 0.25333 0.25783 0.26756 0.26817 0.27365 0.28114 0.28571 0.29009 0.29177 0.30331 0.30743 0.31127 0.31301 0.31836 0.32592 0.33990 0.35013 0.35278 0.36849 0.37611 0.39034 0.40495 0.41796 0.42812 0.45791 0.47724 0.48515 0.49688 0.50257 0.51223 0.52047 0.52801 0.54160 0.54698 0.55293 0.56023 0.57517 0.58410 0.59903 0.60721 0.61125 0.62064 0.62692 0.65764 0.67409 0.69294 0.70557 0.77399 0.91862 0.94731 0.96292 0.96792 0.98121 0.98514 0.99390 1.00295 1.01213 1.01849 1.03147 1.04405 1.06364 1.07301 1.08122 1.09042 1.09674 1.10516 1.12153 1.12956 1.13339 1.14475 1.16586 1.19303 1.22178 1.25517 1.26153 1.26542 1.27973 1.30254 1.31329 1.33257 1.33919 1.34622 1.35243 1.36081 1.36831 1.37795 1.38500 1.39811 1.40643 1.41713 1.42066 1.44187 1.44780 1.46543 1.47291 1.48745 1.51027 1.51959 1.52122 1.55519 1.55916 1.57420 1.59283 1.59335 1.62944 1.63258 1.65670 1.67119 1.70144 1.70378 1.73489 1.74936 1.75571 1.80935 1.84372 1.85890 1.87392 1.99110 2.00404 2.01426 2.02080 2.04048 2.04458 2.06180 2.07891 2.14679 2.20601 2.23014 2.25068 2.26081 2.28647 2.31983 2.35055 2.37331 2.40217 2.42099 2.45824 2.48755 2.57905 2.60748 2.61680 2.63218 2.66927 2.70178 2.72062 2.74009 2.75005 2.76891 2.79177 2.82232 2.85150 2.88034 3.07261 3.09466 3.10289 3.11338 3.12388 3.13361 3.14164 3.15114 3.15391 3.16929 3.17741 3.20671 3.21911 3.27745 3.28659 3.30280 3.30965 3.31415 3.33173 3.35822 3.50416 3.52795 3.67472 3.69974 3.70737 3.72784 3.74171 3.78638 3.80395 3.80937 3.82215 3.83902 3.84687 3.84990 3.86740 3.87574 3.90716 3.91284 3.91809 3.92405 3.93455 3.95156 3.95765 3.96706 4.09313 4.22112 4.23149 4.36037 4.65294 4.66355 4.95988 4.99284 5.00518 5.03531 5.04131 5.05054 5.13728 5.28872 5.36673 5.38695 5.39846 5.45297 5.47325 5.55262 5.63344 5.64719 5.65423 5.66810 5.71239 5.75383 5.76019 6.30543 6.31843 6.36543 6.40975 6.41621 6.45918 6.51487 6.62358 6.66135 14.54708 49.86214 49.88296 49.91191 49.92328 49.93468 49.94154 49.95954 66.83633 66.84529 66.85714 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.734762 0.503899 0.523072 0.413928 -0.649462 0.295523 -0.814750 0.545313 0.361945 0.336474 -0.687052 0.309550 -0.663397 0.313157 0.324304 -0.739291 0.412797 0.328054 -0.769897 0.346786 0.431888 0.985014 -0.447280 -0.442512 -0.483301 -0.00000 -4.8650 0.8188 2.2007 5.4020 -86.6464 -53.2349 -68.8159 -6.6657 4.8187 -2.8552 -17.0806 16.3308 0.7498 -6.6657 4.8187 -2.8552 -34.2605 -6.9791 25.4707 -27.8958 27.5287 4.4999 20.6721 -2.2863 -27.9378 -25.9137 -1613.5643 -998.2579 -612.3427 -91.2224 35.5089 -60.8895 -25.7364 8.2649 28.4822 -324.0303 -368.8855 -224.4357 -19.5174 29.3815 13.1607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0756516 RMSD=8.000e-10 PG=C01 [X(B1F3H14O7)] 0 0.3737807996 2.0865818324 1.1422334387 0 0.9964638396 1.3234807759 1.4283009957 0 0.7268738923 2.4647791598 0.2547154302 0 2.1798763755 -0.3245539366 1.0197359889 0 1.0508384058 0.4920259011 -2.2290960154 0 0.1571293801 0.2600607597 -1.9261069154 0 -1.9424392081 1.0830361048 0.7002516074 0 -0.5524062078 1.6857338617 0.9706385047 0 1.6390862778 -0.0676603328 -1.67960494 0 -2.4614572148 1.1349657965 1.5123574116 0 1.9544396566 0.1896636441 1.8320491586 0 1.4822599033 -0.4297130741 2.4040062766 0 0.5016306867 -3.0312281767 -0.4142344729 0 0.189233343 -3.2220107704 -1.3078061586 0 -0.1636278958 -2.4274049325 -0.0377217954 0 1.3080112318 2.9201822089 -1.0853808203 0 1.2346714837 2.0756962539 -1.6018876415 0 0.7190706951 3.5491225941 -1.5221761075 0 2.4745718597 -1.1493902725 -0.4887252855 0 3.3571301522 -1.5080502271 -0.6452716515 0 1.855159433 -1.9177417528 -0.4945196709 0 -1.9650221219 -0.2496470258 0.1353287832 0 -1.08827017 -1.1374607192 0.8466941073 0 -3.2582434993 -0.8102201565 0.151355254 0 -1.5000788971 -0.1753063473 -1.2083743065 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3738,2.0866,1.1422;.9965,1.3235,1.4283;.7269,2.4648,.2547;2.1799,-.3246,1.0197;1.0508,.492,-2.2291;.1571,.2601,-1.9261;-1.9424,1.083,.7003;-.5524,1.6857,.9706;1.6391,-.0677,-1.6796;-2.4615,1.135,1.5124;1.9544,.1897,1.832;1.4823,-.4297,2.404;.5016,-3.0312,-.4142;.1892,-3.222,-1.3078;-.1636,-2.4274,-.0377;1.308,2.9202,-1.0854;1.2347,2.0757,-1.6019;.7191,3.5491,-1.5222;2.4746,-1.1494,-.4887;3.3571,-1.508,-.6453;1.8552,-1.9177,-.4945;-1.965,-.2496,.1353;-1.0883,-1.1375,.8467;-3.2582,-.8102,.1514;-1.5001,-.1753,-1.2084; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 11 19 19 19 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 11.0093053 18.9984033 18.9984033 18.9984033 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 3 1 1 1 5.6000000 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 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 2.7500000 6.7500000 6.7500000 6.7500000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 621 A 555 A 555 792 621 51 51 805.5490859356 25 25 25 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) -0.0252777671 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.025618 0.000000 1.027325 1.659079 0.000000 3.015056 2.069640 3.236797 0.000000 3.790366 3.751110 3.188421 3.535030 0.000000 3.577405 3.617651 3.152995 3.620949 0.971764 0.000000 2.562680 3.037272 3.038577 4.367707 4.229667 3.461681 0.000000 1.023692 1.655198 1.660125 3.392497 3.772749 3.305619 1.539008 0.000000 3.768890 3.465157 3.314661 2.764939 0.980421 1.537648 4.451420 3.860158 0.000000 3.013493 3.464076 3.676346 4.890281 5.171853 4.409704 0.965190 2.059437 5.333797 0.000000 2.563713 1.538269 3.028374 0.987469 4.171429 4.166415 4.155087 3.043769 3.535163 4.527245 0.000000 3.025316 2.064385 3.683496 1.553683 4.743560 4.580572 4.113363 3.266424 4.102628 4.335454 0.966290 0.000000 5.350787 4.754291 5.541148 3.492687 4.001084 3.638272 4.913525 5.027783 3.417265 5.463407 4.186955 3.958787 0.000000 5.849607 5.366507 5.922002 4.216084 3.922398 3.536686 5.206703 5.461437 3.491452 5.827755 4.961267 4.821452 0.965640 0.000000 4.696507 4.190964 4.981162 3.321477 3.847093 3.300205 4.003994 4.252746 3.393222 4.513674 3.851143 3.558336 0.974132 1.539163 0.000000 2.555375 2.994180 1.530023 3.964843 2.696324 3.017879 4.138722 3.035166 3.064297 4.913668 4.047839 4.840246 6.043176 6.247213 5.644466 0.000000 2.876013 3.131232 1.963726 3.677978 1.713242 2.136059 4.047129 3.156518 2.182560 4.923907 3.983354 4.731338 5.294199 5.407876 4.967874 0.992630 0.000000 3.058975 3.706176 2.081635 4.858049 3.155257 3.361081 4.254927 3.361993 3.735282 5.015207 4.905398 5.641675 6.676513 6.795214 6.221064 0.966026 1.563069 0.000000 4.188659 3.460475 4.082814 1.744321 2.783910 3.069716 5.089929 4.396620 1.812835 5.795429 2.729395 3.141737 2.727519 3.192087 2.965944 4.275311 3.630106 5.121116 0.000000 5.001692 4.229659 4.848876 2.357719 3.439155 3.873856 6.050586 5.300556 2.469057 6.745136 3.314648 3.738455 3.244584 3.662265 3.689182 4.899166 4.273545 5.770903 0.965429 0.000000 4.572532 3.865245 4.587033 2.221859 3.076145 3.110558 4.985369 4.574724 2.207695 5.655065 3.140690 3.279441 1.754519 2.266685 2.131648 4.904487 4.190324 5.677445 0.986950 1.564126 0.000000 3.455694 3.594010 3.824744 4.238864 3.903332 3.002140 1.447651 2.537504 4.039394 2.014897 4.293487 4.130747 3.758136 3.944414 2.831536 4.717064 4.320090 4.937846 4.572633 5.524330 4.215808 0.000000 3.552378 3.277288 4.076925 3.372172 4.085523 3.345521 2.383623 2.876272 3.868479 2.737275 3.462696 3.087678 2.775623 3.258717 1.816896 5.093088 4.660042 5.553566 3.804909 4.703709 3.327382 1.436297 0.000000 4.750253 4.928063 5.159212 5.528391 5.092208 4.138372 2.370031 3.771282 5.280876 2.504185 5.567456 5.262280 4.403342 4.453199 3.496810 6.024624 5.620379 6.133808 5.778400 6.699608 5.271684 1.409582 2.302035 0.000000 3.762027 3.928250 3.751000 4.304512 2.827434 1.857693 2.328511 3.018220 3.176162 3.169139 4.616392 4.691307 3.576841 3.485121 2.868532 4.181214 3.563808 4.346777 4.155067 5.068113 3.847505 1.423811 2.306216 2.311520 0.000000 BF3H14O7 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 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0501,-1.8479,1.1695;-1.2904,-.9368,1.5744;-1.6212,-1.9776,.3254;-1.779,1.0677,1.4109;-1.4349,.1978,-1.9981;-.493,.0436,-1.8154;1.4071,-1.7601,.4472;-.0671,-1.8137,.8857;-1.6927,.8836,-1.3466;1.9543,-2.0821,1.1742;-1.6798,.4315,2.1595;-.9422,.7681,2.6852;.643,3.0596,-.127;.9007,3.2019,-1.0467;1.0598,2.2157,.1243;-2.4825,-2.0487,-.9371;-2.1465,-1.25,-1.4212;-2.2382,-2.8093,-1.4803;-1.9004,2.0824,-.0027;-2.586,2.762,-.0163;-1.0363,2.5554,-.0628;1.8809,-.4882,-.0562;1.5053,.5936,.8108;3.2829,-.4639,-.1996;1.2734,-.2522,-1.3221; 0.7103174 0.5680887 0.4579891 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= 555 RedAO= T EigKep= 4.42D-05 NBF= 555 NBsUse= 555 1.00D-06 EigRej= -1.00D+00 NBFU= 555 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= 614 614 614 614 614 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.081116347838 -860.115926419599 -0.034810071761 -860.116084172728 -0.000157753128 -860.116236963036 -0.000152790308 -860.116244926640 -0.000007963605 -860.116245774005 -0.000000847364 -860.116245791455 -0.000000017450 -860.116245799412 -0.000000007957 -860.116245799396 0.000000000015 -860.116245799 9 8.571652391523e+02 -3.650994647140e+03 1.128178244370e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323838584 LenY= 11323452322 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. PT1430.900S Tue Apr 25 09:40:53 2023 -24.64435 -24.64188 -24.63717 -19.17194 -19.13621 -19.13440 -19.13363 -19.13204 -19.12409 -19.12108 -6.84537 -1.19390 -1.15247 -1.14863 -1.07618 -1.03075 -1.02488 -1.01955 -1.01193 -1.00750 -1.00237 -0.57736 -0.57147 -0.57012 -0.54736 -0.54102 -0.54004 -0.53635 -0.53181 -0.52130 -0.49618 -0.49094 -0.44208 -0.43776 -0.42555 -0.41935 -0.41329 -0.40702 -0.40402 -0.40104 -0.38926 -0.38623 -0.38199 -0.36864 -0.36053 -0.33972 -0.33681 -0.33223 -0.32957 -0.32625 -0.32155 -0.00630 0.01856 0.02498 0.02903 0.06014 0.06658 0.07144 0.08816 0.09884 0.11082 0.12301 0.12706 0.13438 0.13753 0.14178 0.14452 0.14660 0.16056 0.16705 0.17527 0.17836 0.18488 0.18857 0.19128 0.20405 0.20956 0.21602 0.22156 0.22895 0.23294 0.23503 0.23971 0.24783 0.25206 0.25524 0.25808 0.26416 0.26871 0.27671 0.28034 0.28590 0.29624 0.29902 0.30193 0.30757 0.31136 0.31789 0.32531 0.33781 0.34135 0.35831 0.36556 0.38636 0.38982 0.39841 0.40897 0.42899 0.44227 0.44850 0.45181 0.46396 0.47107 0.48580 0.49228 0.50000 0.51174 0.51632 0.52860 0.53358 0.53874 0.54743 0.55003 0.55829 0.56593 0.57454 0.57946 0.59368 0.59476 0.61198 0.62866 0.63599 0.63764 0.64991 0.65737 0.66577 0.68020 0.68930 0.70029 0.71172 0.72237 0.72874 0.73262 0.74916 0.76678 0.79502 0.79980 0.80935 0.81916 0.83963 0.84612 0.85499 0.87124 0.87504 0.88011 0.89807 0.90507 0.91131 0.92251 0.93243 0.93720 0.95129 0.95468 0.97221 0.98222 0.98510 1.00025 1.00423 1.00690 1.01136 1.02256 1.03425 1.03780 1.04065 1.05033 1.05926 1.07011 1.07552 1.08969 1.09940 1.11073 1.11837 1.12352 1.12947 1.13324 1.14113 1.15400 1.16155 1.17220 1.17735 1.18605 1.19546 1.20398 1.21137 1.22673 1.24601 1.25048 1.26003 1.27403 1.28868 1.28939 1.31090 1.31890 1.32538 1.33356 1.34003 1.35377 1.35593 1.36074 1.36409 1.37847 1.38588 1.39661 1.39811 1.41529 1.43805 1.44168 1.44665 1.45632 1.46810 1.47368 1.49043 1.50096 1.51176 1.52626 1.53856 1.55118 1.56274 1.56416 1.57358 1.58146 1.60293 1.60941 1.62573 1.64334 1.65055 1.65479 1.67250 1.68173 1.69484 1.70278 1.71868 1.74363 1.75400 1.75689 1.77818 1.80508 1.81359 1.82815 1.84163 1.86875 1.88785 1.92420 1.93168 1.94428 1.96678 2.02802 2.04551 2.05346 2.05663 2.12132 2.19134 2.21685 2.23220 2.25059 2.25908 2.27952 2.30470 2.31352 2.33225 2.36445 2.37134 2.38817 2.52376 2.57497 2.59320 2.67940 2.68670 2.69185 2.73152 2.74758 2.76847 2.77985 2.78722 2.81471 2.83077 2.84063 2.84605 2.89695 2.92814 2.94787 2.98531 2.99977 3.00347 3.03487 3.11465 3.15048 3.15767 3.17699 3.18629 3.20407 3.22960 3.23497 3.25646 3.29081 3.29736 3.30390 3.31454 3.33385 3.33959 3.36121 3.37922 3.40663 3.41462 3.41749 3.44798 3.45489 3.47320 3.48078 3.48717 3.49767 3.51642 3.51896 3.53162 3.55582 3.57309 3.58308 3.60240 3.63520 3.66790 3.74187 3.77406 3.82259 3.84180 3.85991 3.88435 3.94435 3.94511 4.01967 4.03012 4.03508 4.05688 4.07130 4.08943 4.10015 4.10881 4.13239 4.15294 4.18922 4.19937 4.21435 4.22623 4.26783 4.31518 4.32044 4.33298 4.34961 4.36477 4.38484 4.45453 4.62291 4.62833 4.63826 4.64082 4.64966 4.66099 4.67197 4.68512 4.68945 4.69109 4.71516 4.71989 4.74313 4.76596 4.78529 4.80114 4.83991 4.85210 4.87408 4.88289 4.88734 4.90168 4.91165 4.92362 4.92855 4.94992 4.97528 5.00095 5.02560 5.03845 5.04792 5.06293 5.07114 5.07967 5.11284 5.12226 5.13408 5.15889 5.16827 5.18750 5.19047 5.21151 5.23808 5.26665 5.27760 5.28787 5.29458 5.29926 5.31294 5.32406 5.33904 5.34681 5.36599 5.37807 5.38523 5.40538 5.41805 5.44257 5.44464 5.46793 5.47013 5.47254 5.48517 5.50334 5.53595 5.55109 5.56180 5.58022 5.58960 5.59160 5.59617 5.60525 5.62524 5.63057 5.64754 5.68137 5.69499 5.72540 5.73241 5.75791 5.78228 5.79779 5.83893 5.84799 5.86504 5.89922 5.93997 5.94835 5.96209 6.11729 6.39094 6.46547 6.47856 6.50092 6.52029 6.58357 6.65005 6.65443 6.65704 6.65864 6.69132 6.71155 6.73313 6.73736 6.75373 6.76775 6.80191 6.86992 6.87743 6.92665 6.93450 6.94049 6.95511 6.98377 6.99838 7.00762 7.02175 7.02806 7.04030 7.08092 7.08566 7.10104 7.13423 7.14703 7.16820 7.22102 7.33695 7.36948 7.38798 7.43518 7.44826 7.65641 8.04661 8.06843 14.37188 14.38072 14.38289 14.39102 14.39560 14.40519 14.41263 14.41723 14.42171 14.42409 14.43263 14.43678 14.45155 14.45562 14.46127 14.46272 14.47742 14.49283 14.49562 14.51541 14.54806 14.65745 14.66458 14.67196 14.67773 14.68295 14.70271 14.86394 14.87067 14.97340 15.03818 15.04885 15.05220 15.07570 15.08764 15.99688 19.34372 19.34854 19.35578 19.36343 19.38139 19.38861 19.40529 19.43277 19.44916 19.47464 19.54277 19.56297 19.56758 19.63753 19.66654 49.99848 50.02639 50.02750 50.05023 50.06019 50.08045 50.16506 66.98641 67.06235 67.08027 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.927568 0.629172 0.610987 0.489876 -0.810852 0.376850 -1.038870 0.714360 0.421373 0.299673 -0.773889 0.284046 -0.719536 0.291136 0.387496 -0.829222 0.515205 0.295151 -0.780214 0.305177 0.486001 1.289991 -0.411010 -0.560490 -0.544846 -0.00000 -5.1277 0.7420 2.2720 5.6574 -85.4605 -52.7464 -68.0448 -6.3212 4.6218 -2.8393 -16.7100 16.0042 0.7058 -6.3212 4.6218 -2.8393 -37.2944 -6.0668 25.1987 -28.0989 26.2765 4.7318 19.4226 -2.5363 -26.7652 -25.0378 -1598.7528 -987.1919 -605.3058 -87.8836 34.1289 -57.4229 -24.7521 7.4306 26.9679 -322.1801 -364.5438 -224.3267 -19.5337 28.9005 13.4109 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.1162458 RMSD=6.725e-09 Dipole=2.0823966,0.4756668,0.6256638 Quadrupole=-6.529737,4.7940059,1.735731,-11.5711323,-3.4856389,2.4680805 PG=C01 [X(B1F3H14O7)] 0 0.3737807996 2.0865818324 1.1422334387 0 0.9964638396 1.3234807759 1.4283009957 0 0.7268738923 2.4647791598 0.2547154302 0 2.1798763755 -0.3245539366 1.0197359889 0 1.0508384058 0.4920259011 -2.2290960154 0 0.1571293801 0.2600607597 -1.9261069154 0 -1.9424392081 1.0830361048 0.7002516074 0 -0.5524062078 1.6857338617 0.9706385047 0 1.6390862778 -0.0676603328 -1.67960494 0 -2.4614572148 1.1349657965 1.5123574116 0 1.9544396566 0.1896636441 1.8320491586 0 1.4822599033 -0.4297130741 2.4040062766 0 0.5016306867 -3.0312281767 -0.4142344729 0 0.189233343 -3.2220107704 -1.3078061586 0 -0.1636278958 -2.4274049325 -0.0377217954 0 1.3080112318 2.9201822089 -1.0853808203 0 1.2346714837 2.0756962539 -1.6018876415 0 0.7190706951 3.5491225941 -1.5221761075 0 2.4745718597 -1.1493902725 -0.4887252855 0 3.3571301522 -1.5080502271 -0.6452716515 0 1.855159433 -1.9177417528 -0.4945196709 0 -1.9650221219 -0.2496470258 0.1353287832 0 -1.08827017 -1.1374607192 0.8466941073 0 -3.2582434993 -0.8102201565 0.151355254 0 -1.5000788971 -0.1753063473 -1.2083743065