Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization 5H2O-BF3/ CONF12 water EM64L-G16RevC.01 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 41 41 258 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(BF3H10O5)] C1[X(BF3H10O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 147.8032096 0 1 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4761,.8917,.6944;2.4156,1.1812,.775;3.0603,.4703,.6882;-2.7397,.1877,-1.6399;-2.0848,-.4226,-1.9962;2.2299,1.4726,-.1456;-3.1937,-.3293,-.9657;.1046,.2262,1.2463;1.0694,.5569,1.1239;-1.1856,1.8444,-.1792;-.4899,2.1413,-.7825;-1.7799,1.2823,-.7336;1.4907,1.8508,-1.6993;1.2848,.9814,-2.0605;2.0455,2.2681,-2.3673;-.1197,-1.2216,.8614;.177,-1.4096,-.4865;.7088,-1.9995,1.6554;-1.4556,-1.5037,1.1052; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5070944/Gau-12564.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5070944/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-BF3/water/CONF12 #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 5H2O-BF3/ CONF12 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 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 (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 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0415 1.4746 0.9637 0.9833 1.5243 0.9635 0.9633 1.7148 1.7616 1.0273 1.5148 0.9676 0.9882 0.9637 0.9634 1.3929 1.3863 1.387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.1099 108.0185 99.7247 103.8408 102.6753 103.6814 104.7629 113.1764 114.6139 102.8087 104.7286 104.9018 103.0967 117.5716 104.7064 110.0778 107.5959 106.9961 110.5603 110.3558 111.152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 12 1 6 9 12 10 13 8 10 10 13 8 10 6 1 11 14 6 1 11 14 -1 -1 -1 -1 -2 -2 -2 -2 174.6762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 165.742 171.3394 178.1314 177.9875 182.0583 179.5651 184.8117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 -143.0092 -20.9164 -34.2264 87.8664 48.1653 -67.4671 -61.1223 -176.7547 -54.5591 52.3598 52.667 159.5859 22.8852 131.6037 -100.8045 7.914 59.1418 179.6851 -60.7914 -60.926 59.6172 179.1407 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 267 A 258 A 404 267 558.4824819376 19 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= 258 RedAO= T EigKep= 1.76D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Berny optimization. local minimum Step number 40 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00162 0.00424 0.00544 0.00948 0.01193 0.01854 0.01988 0.02371 0.02481 0.02924 0.03373 0.03816 0.04299 0.04646 0.04861 0.05166 0.06088 0.06644 0.07807 0.08103 0.08561 0.09901 0.10700 0.11271 0.12207 0.12619 0.13204 0.13860 0.15362 0.15995 0.19023 0.22844 0.25112 0.25306 0.29833 0.36925 0.41711 0.45157 0.46144 0.47751 0.50088 0.50965 0.54162 0.54775 0.54799 0.54907 0.55084 0.56641 0.85588 1.65725 -5.54273496e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.95575 2.86033 1.82556 1.85702 2.96292 1.83565 1.82464 3.40315 3.41365 1.92512 2.83892 1.85147 1.85847 1.82666 1.82664 2.68042 2.63663 2.63823 1.84296 1.93285 1.76770 1.83189 1.65817 1.94432 1.83153 2.00145 1.99951 1.77006 1.76979 1.84236 1.98476 2.01641 1.83625 1.91797 1.88197 1.87992 1.91589 1.91348 1.95393 3.01546 2.94032 2.97422 3.14649 3.10367 3.09678 3.18319 3.39747 -2.01284 0.16742 -0.08258 2.09769 0.03133 -2.15556 -1.95597 2.14033 -0.11907 1.67342 1.73652 -2.75417 -0.00044 1.88243 -2.16943 -0.28656 0.98592 3.07371 -1.09774 -1.13395 0.95384 3.06557 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00085 0.00300 0.00000 -0.00011 -0.00088 -0.00000 0.00003 0.00069 0.00129 0.00010 0.00022 0.00006 -0.00006 0.00002 0.00001 -0.00013 -0.00004 -0.00002 -0.00031 0.00119 -0.00022 -0.00078 -0.00041 -0.00132 0.00037 -0.00099 -0.00001 -0.00129 0.00038 0.00022 -0.00251 0.00521 -0.00018 -0.00008 -0.00004 -0.00007 0.00015 0.00009 -0.00006 0.00027 -0.00059 0.00083 -0.00080 -0.00082 0.00448 0.00018 -0.00005 -0.00188 -0.00276 -0.00185 -0.00274 0.00527 0.00298 0.00490 0.00261 -0.01136 -0.01257 -0.01265 -0.01387 0.00568 0.00566 0.00620 0.00618 0.00089 0.00101 0.00088 0.00120 0.00131 0.00118 0.00082 -0.00290 -0.00000 0.00012 0.00067 0.00000 -0.00002 -0.00063 -0.00139 -0.00009 -0.00032 -0.00005 0.00005 -0.00002 -0.00001 0.00013 0.00014 0.00005 0.00034 -0.00063 0.00029 0.00078 0.00067 0.00159 -0.00025 0.00101 0.00024 0.00097 -0.00012 -0.00017 0.00274 -0.00569 0.00026 0.00013 0.00004 0.00009 -0.00016 -0.00010 0.00001 -0.00025 0.00026 -0.00078 0.00094 0.00076 -0.00436 -0.00010 0.00022 0.00136 0.00254 0.00160 0.00278 -0.00438 -0.00205 -0.00459 -0.00226 0.01151 0.01244 0.01292 0.01386 -0.00553 -0.00549 -0.00644 -0.00640 -0.00104 -0.00114 -0.00105 -0.00172 -0.00182 -0.00173 -0.00003 0.00010 -0.00000 0.00001 -0.00021 0.00000 0.00001 0.00006 -0.00010 0.00001 -0.00010 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00010 0.00003 0.00003 0.00056 0.00007 -0.00000 0.00026 0.00027 0.00012 0.00002 0.00023 -0.00032 0.00026 0.00005 0.00022 -0.00049 0.00007 0.00004 0.00001 0.00002 -0.00001 -0.00001 -0.00005 0.00002 -0.00032 0.00005 0.00014 -0.00006 0.00012 0.00008 0.00018 -0.00052 -0.00023 -0.00025 0.00004 0.00089 0.00093 0.00031 0.00035 0.00015 -0.00013 0.00027 -0.00001 0.00015 0.00017 -0.00024 -0.00022 -0.00015 -0.00013 -0.00018 -0.00052 -0.00050 -0.00054 1.95571 2.86043 1.82556 1.85703 2.96270 1.83566 1.82464 3.40320 3.41354 1.92513 2.83882 1.85148 1.85846 1.82666 1.82664 2.68042 2.63673 2.63826 1.84299 1.93341 1.76778 1.83189 1.65844 1.94460 1.83165 2.00146 1.99974 1.76974 1.77005 1.84240 1.98498 2.01592 1.83632 1.91801 1.88197 1.87995 1.91588 1.91347 1.95388 3.01548 2.93999 2.97427 3.14663 3.10361 3.09689 3.18326 3.39764 -2.01336 0.16720 -0.08283 2.09773 0.03222 -2.15463 -1.95566 2.14068 -0.11892 1.67329 1.73679 -2.75418 -0.00029 1.88260 -2.16967 -0.28678 0.98577 3.07358 -1.09791 -1.13447 0.95333 3.06503 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.001796 0.000470 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.102138e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0349 1.5136 0.966 0.9827 1.5679 0.9714 0.9656 1.8009 1.8064 1.0187 1.5023 0.9798 0.9835 0.9666 0.9666 1.4184 1.3952 1.3961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.5938 110.7442 101.282 104.9596 95.0064 111.4014 104.939 114.6745 114.5633 101.4168 101.4015 105.5593 113.7184 115.5316 105.2094 109.8915 107.8287 107.7117 109.7724 109.6345 111.952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 8 2 2 4 8 2 2 1 6 9 12 1 6 9 10 13 8 10 10 13 8 6 1 11 14 6 1 11 -1 -1 -1 -1 -2 -2 -2 172.7734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.4677 170.4103 180.2807 177.8272 177.4323 182.3831 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 -115.3275 9.5927 -4.7314 120.1887 1.7952 -123.5043 -112.0687 122.6318 -6.8225 95.8796 99.4954 -157.8025 -0.0252 107.8553 -124.2991 -16.4186 56.4893 176.1107 -62.8957 -64.9705 54.6508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0181754580 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4761,.8917,.6944;2.4156,1.1812,.775;3.0603,.4703,.6882;-2.7397,.1877,-1.6399;-2.0848,-.4226,-1.9962;2.2299,1.4726,-.1456;-3.1937,-.3293,-.9657;.1046,.2262,1.2463;1.0694,.5569,1.1239;-1.1856,1.8444,-.1792;-.4899,2.1413,-.7826;-1.7799,1.2823,-.7336;1.4907,1.8508,-1.6993;1.2848,.9814,-2.0605;2.0455,2.2681,-2.3673;-.1197,-1.2217,.8614;.177,-1.4096,-.4865;.7088,-1.9995,1.6554;-1.4556,-1.5037,1.1052; 0.000000 2.907267 0.000000 3.561510 0.963703 0.000000 3.326876 5.778824 6.256196 0.000000 3.399257 5.523158 5.871662 0.963463 0.000000 2.892360 0.983294 1.545838 5.346047 5.062936 0.000000 3.410563 6.064256 6.518256 0.963325 1.516680 5.773615 0.000000 1.041501 2.544560 3.017858 4.052306 3.965915 2.829820 4.009991 0.000000 1.638676 1.524320 2.039868 4.720566 4.543554 1.948532 4.829675 1.027265 0.000000 1.474565 3.784038 4.546337 2.700599 3.041295 3.435881 3.062028 2.513070 2.905345 0.000000 1.934731 3.433542 4.190432 3.100517 3.254321 2.872291 3.667189 2.852603 2.928511 0.967585 0.000000 1.972740 4.459592 5.109711 1.714836 2.143358 4.057149 2.156410 2.930328 3.477810 0.988156 1.550624 0.000000 3.243170 2.724986 3.173296 4.545932 4.247467 1.761604 5.218689 3.638275 3.133967 3.077895 2.201714 3.457254 0.000000 3.270908 3.059184 3.312034 4.123517 3.651016 2.191185 4.793098 3.591442 3.219799 3.222923 2.475511 3.353176 0.963688 0.000000 4.198502 3.345446 3.687584 5.268340 4.943430 2.366981 6.013376 4.581994 4.008634 3.925253 2.992628 4.274889 0.963443 1.525885 0.000000 2.149709 3.494089 3.606258 3.886762 3.558987 3.713962 3.685641 1.514821 2.155507 3.408820 3.761547 3.401528 4.311648 3.919678 5.224075 0.000000 2.667790 3.648894 3.636922 3.519772 2.893028 3.554896 3.571886 2.383998 2.693832 3.541173 3.625108 3.337239 3.718425 3.069498 4.533670 1.392871 0.000000 3.269064 3.715533 3.544697 5.247334 4.860593 4.196763 4.988879 2.342272 2.635905 4.661622 4.952470 4.761471 5.166227 4.798521 6.015081 1.386317 2.284348 0.000000 2.620329 4.722682 4.946126 3.470605 3.344200 4.899571 2.947651 2.333805 3.259189 3.596209 4.216933 3.353878 5.272432 4.869056 6.208280 1.386969 2.282054 2.287620 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1717,.2723,-1.1111;-2.185,-1.7103,-.427;-2.1086,-2.385,.2568;1.0815,2.9963,.3304;1.0004,2.5134,1.1602;-2.546,-.9194,.0325;1.9368,2.7188,-.0151;.0997,-.7204,-.9516;-.7836,-1.2039,-.7484;-.6617,1.6572,-1.2385;-1.4914,1.6378,-.7411;-.0451,2.194,-.6834;-2.8045,.6731,.7397;-2.1567,.7032,1.4526;-3.6503,.8377,1.1707;1.1669,-.8834,.1111;.7193,-.3614,1.3223;1.433,-2.2384,.2335;2.2857,-.1913,-.3285; 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1.2300936 0.8043874 0.5881440 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 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= 258 RedAO= T EigKep= 1.96D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 -3.21289541e+00 1.42212262e+00 1.98179750e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 5 9 9 9 0.002037801 -0.003222165 0.001723093 0.001351922 0.001634080 0.001341351 0.002457132 -0.001895375 0.000399835 -0.000780232 0.001931293 -0.000975942 0.002348397 -0.002061479 -0.001917201 -0.000601388 0.000981051 -0.001523439 -0.002482929 -0.001556961 0.002459191 0.000165056 0.001085915 0.000050254 -0.003250572 -0.002534714 0.000169336 -0.002180029 0.002370392 0.000143005 0.003181072 0.001065185 -0.001946503 -0.000516845 0.000242560 -0.000403989 -0.002179177 0.001178895 0.002997156 -0.001287969 -0.003032940 -0.001295801 0.001590594 0.001949246 -0.001631004 0.001248896 0.008788500 0.002725405 0.002347128 -0.000324782 -0.008754591 0.006471880 -0.004866615 0.005229399 -0.009920736 -0.001732084 0.001210443 0.009920736 0.003007852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -707.107621479542 -707.107722427120 -0.000100947578 -707.107723160151 -0.000000733031 -707.107723273114 -0.000000112963 -707.107723312538 -0.000000039424 -707.107723312773 -0.000000000235 -707.107723312916 -0.000000000143 -707.107723313 7 7.048362763920e+02 -2.787260086191e+03 8.209457510823e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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) PT24046.700S Fri Apr 21 23:11:23 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.534670 -0.726494 0.326535 -0.583485 0.302319 0.422287 0.303623 -0.887189 0.547127 -0.769484 0.350444 0.447433 -0.638511 0.308681 0.360861 0.953286 -0.407347 -0.418672 -0.426085 -0.00000 -24.65245 -24.64872 -24.64823 -19.16657 -19.14897 -19.13838 -19.13353 -19.12915 -6.87003 -1.20762 -1.16348 -1.16285 -1.06718 -1.03773 -1.02654 -1.02138 -1.00989 -0.59469 -0.57704 -0.55026 -0.54879 -0.54394 -0.53745 -0.52952 -0.51025 -0.49905 -0.44232 -0.43280 -0.42868 -0.41934 -0.41440 -0.40401 -0.40210 -0.39199 -0.38727 -0.37584 -0.37306 -0.34328 -0.33627 -0.33396 -0.32791 -0.00436 0.02121 0.02517 0.03646 0.05491 0.08121 0.09994 0.10437 0.10972 0.12782 0.13639 0.14324 0.14939 0.15208 0.16739 0.16991 0.18076 0.18558 0.19372 0.20391 0.20648 0.22063 0.22537 0.22833 0.23624 0.24542 0.24654 0.25757 0.26963 0.27137 0.27386 0.27857 0.28532 0.29154 0.29679 0.30309 0.31179 0.32017 0.33102 0.33624 0.34992 0.36585 0.38047 0.38295 0.42308 0.42773 0.46364 0.46862 0.48891 0.49492 0.49767 0.50589 0.51674 0.54353 0.55116 0.55673 0.57223 0.59296 0.59933 0.60842 0.65089 0.66805 0.68326 0.75798 0.92327 0.93296 0.94235 0.95761 0.96408 0.98088 0.99324 1.00592 1.02059 1.03333 1.05744 1.06782 1.06996 1.08670 1.09687 1.13757 1.14315 1.20744 1.23068 1.24755 1.27438 1.28267 1.29825 1.31085 1.32066 1.32755 1.33719 1.35650 1.36153 1.36660 1.37759 1.39172 1.40168 1.41387 1.43342 1.44209 1.45423 1.47269 1.48078 1.51887 1.54346 1.56362 1.58979 1.61096 1.61934 1.63865 1.64878 1.66866 1.70609 1.73707 1.77072 1.82166 1.84680 1.95357 1.96962 1.99311 2.00837 2.01233 2.03841 2.07118 2.10695 2.19197 2.21903 2.22758 2.26247 2.30495 2.35004 2.37280 2.42390 2.43840 2.56099 2.57398 2.61015 2.63249 2.67959 2.71557 2.76870 2.79101 2.83711 2.89666 3.08144 3.08994 3.10674 3.11366 3.12333 3.12970 3.15277 3.15903 3.23078 3.28913 3.29752 3.30362 3.32277 3.33682 3.44540 3.61518 3.66000 3.68052 3.69998 3.77111 3.77389 3.79623 3.79952 3.80690 3.82917 3.84030 3.87340 3.87895 3.88791 3.89641 3.91455 3.93357 3.95506 3.97432 4.08330 4.23876 4.25636 4.37934 4.63107 4.64512 4.98394 4.99841 5.00039 5.00645 5.10182 5.35385 5.37784 5.40576 5.41283 5.54009 5.59344 5.62298 5.64198 5.70267 5.72187 6.29002 6.30213 6.32378 6.36929 6.38942 6.43740 6.45157 6.57698 6.61130 14.54272 49.86586 49.87513 49.89222 49.91227 49.96071 66.81713 66.82730 66.84410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.548093 -0.725131 0.323894 -0.659901 0.327349 0.428992 0.319287 -0.839973 0.552033 -0.778588 0.404786 0.407777 -0.645222 0.323467 0.336450 0.924023 -0.416065 -0.415425 -0.415848 -0.00000 -4.73854138e+00 5.40141141e-01 1.19539315e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.0442 1.3729 3.0384 12.4971 -37.5687 -55.3644 -58.4454 9.7990 -4.2161 -3.4277 12.8908 -4.9049 -7.9859 9.7990 -4.2161 -3.4277 -165.4221 36.3337 13.0024 13.1242 5.3653 17.1529 -12.1871 -17.7548 6.7554 4.4636 -649.4973 -679.1081 -239.5507 41.2462 -11.2394 58.7142 -49.9373 -21.9761 -11.8501 -340.0547 -209.8244 -170.5629 19.5538 -8.9089 18.3432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -707.1077233 6.447E-9 1.307E-5 5.3756387,-0.9430703,-4.4325684,7.3180119,-6.4908762,-4.3811528 C01 [X(B1F3H10O5)] 1.8224236 2.7818684 -3.6213909 0.000014421 -0.000011507 0.000019454 -0.000016731 -0.000016348 0.000012998 0.000016157 0.000012557 -0.000017945 0.000005525 0.000032038 0.000016507 -0.000009164 -0.000016276 0.000002563 0.000005516 0.000013275 -0.000009199 -0.000003346 -0.000022341 0.000007349 0.000012932 -0.000010463 -0.000012879 -0.000003131 0.000021496 0.000000177 -0.000035654 -0.000014850 -0.000004696 0.000022925 0.000007779 -0.000001410 -0.000010913 0.000003405 -0.000004648 -0.000010450 -0.000008303 -0.000015621 -0.000014138 0.000006115 -0.000008307 0.000002330 0.000003856 0.000005869 0.000010098 0.000015939 -0.000012150 0.000003091 0.000000185 -0.000000266 0.000012651 -0.000007244 0.000009306 -0.000002119 -0.000009312 0.000012899 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4329,.8694,.6209;2.472,.6808,.332;2.8725,-.0934,-.0844;-2.1683,-.3017,-1.8122;-1.6945,-.935,-1.2482;2.2177,1.2764,-.4071;-3.1024,-.4368,-1.6084;.1009,.2322,1.2375;1.0693,.324,.9348;-1.0539,1.7988,-.3997;-.265,2.0894,-.9027;-1.52,1.1608,-.9853;1.4229,2.386,-1.5904;1.4983,2.0938,-2.5087;1.7441,3.2977,-1.5873;-.4108,-1.1798,1.2738;-.4413,-1.716,-.039;.4573,-1.9284,2.0693;-1.7042,-1.1495,1.7984; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization 5H2O-BF3/ CONF12 water EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4329,.8694,.6209;2.472,.6808,.332;2.8725,-.0934,-.0844;-2.1683,-.3017,-1.8122;-1.6945,-.935,-1.2482;2.2177,1.2764,-.4071;-3.1024,-.4368,-1.6084;.1009,.2322,1.2375;1.0693,.324,.9348;-1.0539,1.7988,-.3997;-.265,2.0894,-.9027;-1.52,1.1608,-.9853;1.4229,2.386,-1.5904;1.4983,2.0938,-2.5087;1.7441,3.2977,-1.5873;-.4108,-1.1798,1.2738;-.4413,-1.716,-.039;.4573,-1.9284,2.0693;-1.7042,-1.1495,1.7984; Optimization 5H2O-BF3/ CONF12 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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/5H2O/5H2O-BF3/water/CONF12/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 2 4 4 4 6 8 8 10 10 13 13 16 16 16 8 10 3 6 9 5 7 12 13 9 16 11 12 14 15 17 18 19 1.0349 1.5136 0.966 0.9827 1.5679 0.9714 0.9656 1.8009 1.8064 1.0187 1.5023 0.9798 0.9835 0.9666 0.9666 1.4184 1.3952 1.3961 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 6 5 5 7 1 1 9 1 1 11 6 6 14 8 8 8 17 17 18 2 2 2 4 4 4 8 8 8 10 10 10 13 13 13 16 16 16 16 16 16 6 9 9 7 12 12 9 16 16 11 12 12 14 15 15 17 18 19 18 19 19 105.5938 110.7442 101.282 104.9596 95.0064 111.4014 104.939 114.6745 114.5633 101.4168 101.4015 105.5593 113.7184 115.5316 105.2094 109.8915 107.8287 107.7117 109.7724 109.6345 111.952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 8 2 2 4 8 2 2 4 1 6 9 12 1 6 9 12 10 13 8 10 10 13 8 10 6 1 11 14 6 1 11 14 -1 -1 -1 -1 -2 -2 -2 -2 172.7734 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.4677 170.4103 180.2807 177.8272 177.4323 182.3831 194.6605 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 3 3 6 6 3 3 9 9 5 5 7 7 9 9 16 16 1 1 1 9 9 9 2 2 2 2 2 2 2 2 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 16 16 16 16 16 16 1 16 1 16 14 15 14 15 1 11 1 11 11 12 11 12 17 18 19 17 18 19 -115.3275 9.5927 -4.7314 120.1887 1.7952 -123.5043 -112.0687 122.6318 -6.8225 95.8796 99.4954 -157.8025 -0.0252 107.8553 -124.2991 -16.4186 56.4893 176.1107 -62.8957 -64.9705 54.6508 175.6444 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00118 0.00227 0.00294 0.00512 0.00582 0.00831 0.00910 0.00984 0.01066 0.01096 0.01125 0.01358 0.01897 0.02121 0.02235 0.02578 0.03005 0.03254 0.03363 0.03835 0.04853 0.05248 0.06185 0.06600 0.07425 0.08208 0.08675 0.09183 0.09442 0.10306 0.13986 0.14598 0.18241 0.19183 0.27166 0.29495 0.32706 0.33902 0.36140 0.39871 0.43289 0.46209 0.46918 0.49496 0.52172 0.52416 0.52419 0.52568 0.75155 1.15460 Angle between quadratic step and forces= 70.31 degrees. 1 2 3 0.00255776 0.00000954 0.00000000 0.00000977 0.00000207 0.00000207 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 1.95575 2.86033 1.82556 1.85702 2.96292 1.83565 1.82464 3.40315 3.41365 1.92512 2.83892 1.85147 1.85847 1.82666 1.82664 2.68042 2.63663 2.63823 1.84296 1.93285 1.76770 1.83189 1.65817 1.94432 1.83153 2.00145 1.99951 1.77006 1.76979 1.84236 1.98476 2.01641 1.83625 1.91797 1.88197 1.87992 1.91589 1.91348 1.95393 3.01546 2.94032 2.97422 3.14649 3.10367 3.09678 3.18319 3.39747 -2.01284 0.16742 -0.08258 2.09769 0.03133 -2.15556 -1.95597 2.14033 -0.11907 1.67342 1.73652 -2.75417 -0.00044 1.88243 -2.16943 -0.28656 0.98592 3.07371 -1.09774 -1.13395 0.95384 3.06557 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 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 -0.00028 0.00104 0.00000 0.00003 -0.00062 -0.00001 -0.00001 -0.00161 -0.00013 0.00007 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00006 0.00005 0.00005 -0.00002 0.00147 0.00028 0.00020 0.00179 0.00615 0.00015 0.00014 0.00041 -0.00040 0.00004 -0.00003 0.00172 -0.00232 0.00006 0.00005 -0.00002 0.00002 0.00004 0.00001 -0.00009 -0.00030 -0.00036 0.00022 -0.00130 -0.00001 -0.00040 0.00028 0.00039 -0.00099 -0.00026 -0.00033 0.00039 0.00163 0.00196 -0.00013 0.00020 0.00340 0.00284 0.00523 0.00467 -0.00067 -0.00082 -0.00132 -0.00148 0.00039 0.00045 0.00034 -0.00027 -0.00021 -0.00033 -0.00028 0.00104 0.00000 0.00003 -0.00062 -0.00001 -0.00001 -0.00161 -0.00013 0.00007 -0.00003 0.00002 0.00003 0.00000 0.00001 -0.00006 0.00005 0.00005 -0.00002 0.00147 0.00028 0.00019 0.00179 0.00615 0.00015 0.00014 0.00041 -0.00040 0.00004 -0.00003 0.00172 -0.00232 0.00006 0.00005 -0.00002 0.00002 0.00004 0.00001 -0.00009 -0.00030 -0.00036 0.00022 -0.00130 -0.00001 -0.00040 0.00028 0.00039 -0.00099 -0.00026 -0.00033 0.00039 0.00163 0.00196 -0.00013 0.00020 0.00340 0.00284 0.00523 0.00467 -0.00067 -0.00082 -0.00132 -0.00148 0.00039 0.00045 0.00034 -0.00027 -0.00021 -0.00033 1.95547 2.86137 1.82557 1.85705 2.96230 1.83564 1.82463 3.40154 3.41352 1.92519 2.83889 1.85149 1.85849 1.82666 1.82665 2.68036 2.63668 2.63828 1.84294 1.93432 1.76799 1.83208 1.65996 1.95047 1.83168 2.00159 1.99992 1.76966 1.76983 1.84232 1.98648 2.01409 1.83631 1.91802 1.88195 1.87994 1.91592 1.91350 1.95384 3.01516 2.93996 2.97444 3.14519 3.10366 3.09638 3.18347 3.39786 -2.01383 0.16716 -0.08291 2.09808 0.03296 -2.15360 -1.95610 2.14053 -0.11568 1.67625 1.74175 -2.74950 -0.00111 1.88161 -2.17075 -0.28804 0.98632 3.07416 -1.09740 -1.13422 0.95362 3.06525 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000010 0.015622 0.002560 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.711452e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 267 A 258 A 258 404 267 41 41 554.3781503871 19 19 19 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) -0.0179661201 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.925326 0.000000 3.514263 0.966047 0.000000 3.209862 5.205306 5.332718 0.000000 2.888079 4.739977 4.787444 0.971386 0.000000 2.872040 0.982693 1.552199 4.868471 4.571997 0.000000 3.715100 6.007305 6.175690 0.965557 1.536269 5.716789 0.000000 1.034937 2.577469 3.087878 3.838574 3.280873 2.876856 4.336729 0.000000 1.628649 1.567907 2.112951 4.291789 3.740187 2.006710 4.944626 1.018731 0.000000 1.513622 3.770586 4.369956 2.765723 2.933224 3.313131 3.264173 2.543236 2.909248 0.000000 1.959100 3.316575 3.908710 3.188565 3.362945 2.659051 3.863930 2.857176 2.876327 0.979758 0.000000 1.961321 4.231067 4.656055 1.800869 2.119443 3.783989 2.333330 2.903532 3.330404 0.983459 1.563341 0.000000 3.261040 2.775603 3.243016 4.491108 4.567764 1.806423 5.333558 3.792600 3.279289 2.810257 1.846617 3.244711 0.000000 3.875981 3.318750 3.542541 4.434774 4.577760 2.366910 5.327306 4.410446 3.895362 3.323982 2.385021 3.507309 0.966625 0.000000 3.938597 3.325880 3.877079 5.321066 5.463959 2.388031 6.118463 4.480742 3.957174 3.389172 2.442419 3.947580 0.966616 1.535891 0.000000 2.150837 3.558024 3.715471 3.658354 2.840520 3.970896 4.012989 1.502293 2.137076 3.476552 3.930184 3.436999 4.927663 5.354309 5.733949 0.000000 2.668333 3.790792 3.690010 2.850792 1.908584 4.020083 3.343766 2.391402 2.718835 3.585998 3.906185 3.214907 4.765454 4.937248 5.684312 1.418415 0.000000 3.273829 3.726326 3.720043 4.960449 4.077142 4.416223 5.331214 2.342457 2.595209 4.719283 5.049485 4.773266 5.739395 6.182234 6.506855 1.395244 2.301643 0.000000 2.660573 4.789706 5.060260 3.737736 3.054181 5.111889 3.750890 2.341388 3.257201 3.734549 4.456212 3.622266 5.810616 6.271055 6.567493 1.396092 2.300385 2.313469 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2947,.1167,-.987;-1.453,-2.218,.3416;-1.2571,-2.3991,1.27;-.0461,2.7728,.7981;.5427,2.0294,1.0083;-2.1943,-1.573,.349;.5319,3.4513,.4268;.3018,-.7054,-.7881;-.3106,-1.3648,-.3108;-1.2918,1.2449,-1.1417;-2.0895,.857,-.7255;-.9475,1.899,-.4931;-3.3449,-.199,.1223;-3.6503,.1933,.9513;-4.1495,-.4065,-.3715;1.5757,-.3934,-.0555;1.2819,.2763,1.1598;2.2198,-1.6012,.2148;2.3443,.4361,-.8743; 1.2300936 0.8043874 0.5881440 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= 258 RedAO= T EigKep= 1.96D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107723312932 -707.107723313 1 7.048362723447e+02 -2.787260079169e+03 8.209457481070e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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. 5915 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=567798919. 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= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.48D-14 1.67D-09 XBig12= 2.64D+01 1.02D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.48D-14 1.67D-09 XBig12= 1.50D+00 1.66D-01. 57 vectors produced by pass 2 Test12= 1.48D-14 1.67D-09 XBig12= 3.15D-02 2.09D-02. 57 vectors produced by pass 3 Test12= 1.48D-14 1.67D-09 XBig12= 1.15D-04 1.20D-03. 57 vectors produced by pass 4 Test12= 1.48D-14 1.67D-09 XBig12= 2.70D-07 5.57D-05. 40 vectors produced by pass 5 Test12= 1.48D-14 1.67D-09 XBig12= 3.98D-10 1.98D-06. 6 vectors produced by pass 6 Test12= 1.48D-14 1.67D-09 XBig12= 4.31D-13 6.63D-08. 2 vectors produced by pass 7 Test12= 1.48D-14 1.67D-09 XBig12= 4.52D-16 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 333 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 71.810 -0.352 73.011 -0.146 -1.917 65.675 67.359 -0.429 68.916 -0.297 -1.951 63.327 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4225.200S Fri Apr 21 23:22:24 2023 -24.65245 -24.64872 -24.64823 -19.16658 -19.14897 -19.13838 -19.13353 -19.12915 -6.87003 -1.20762 -1.16348 -1.16285 -1.06718 -1.03773 -1.02654 -1.02138 -1.00989 -0.59469 -0.57704 -0.55026 -0.54879 -0.54394 -0.53745 -0.52952 -0.51025 -0.49905 -0.44232 -0.43280 -0.42868 -0.41934 -0.41440 -0.40401 -0.40210 -0.39199 -0.38727 -0.37584 -0.37306 -0.34328 -0.33627 -0.33396 -0.32791 -0.00436 0.02121 0.02517 0.03646 0.05491 0.08121 0.09994 0.10437 0.10972 0.12782 0.13639 0.14324 0.14939 0.15208 0.16739 0.16991 0.18076 0.18558 0.19372 0.20391 0.20648 0.22063 0.22537 0.22833 0.23624 0.24542 0.24654 0.25757 0.26963 0.27137 0.27386 0.27857 0.28532 0.29154 0.29679 0.30309 0.31179 0.32017 0.33102 0.33624 0.34992 0.36585 0.38047 0.38295 0.42308 0.42773 0.46364 0.46862 0.48891 0.49492 0.49767 0.50589 0.51674 0.54353 0.55116 0.55673 0.57223 0.59296 0.59933 0.60842 0.65089 0.66805 0.68326 0.75798 0.92327 0.93296 0.94235 0.95761 0.96408 0.98088 0.99324 1.00592 1.02059 1.03333 1.05744 1.06782 1.06996 1.08670 1.09687 1.13757 1.14315 1.20744 1.23068 1.24755 1.27438 1.28267 1.29825 1.31085 1.32066 1.32755 1.33719 1.35650 1.36153 1.36660 1.37759 1.39172 1.40168 1.41387 1.43342 1.44209 1.45423 1.47269 1.48078 1.51887 1.54346 1.56362 1.58979 1.61096 1.61934 1.63865 1.64878 1.66866 1.70609 1.73707 1.77072 1.82166 1.84680 1.95357 1.96962 1.99310 2.00837 2.01233 2.03841 2.07118 2.10695 2.19197 2.21903 2.22758 2.26247 2.30495 2.35004 2.37280 2.42390 2.43840 2.56099 2.57398 2.61015 2.63249 2.67959 2.71557 2.76870 2.79101 2.83711 2.89666 3.08144 3.08994 3.10674 3.11366 3.12333 3.12970 3.15277 3.15903 3.23078 3.28913 3.29752 3.30362 3.32277 3.33682 3.44540 3.61518 3.66000 3.68052 3.69998 3.77111 3.77389 3.79623 3.79952 3.80690 3.82917 3.84030 3.87340 3.87895 3.88791 3.89641 3.91455 3.93357 3.95506 3.97432 4.08330 4.23876 4.25636 4.37934 4.63107 4.64512 4.98394 4.99841 5.00039 5.00645 5.10182 5.35385 5.37784 5.40576 5.41283 5.54009 5.59344 5.62298 5.64198 5.70267 5.72187 6.29002 6.30213 6.32378 6.36929 6.38942 6.43740 6.45157 6.57698 6.61130 14.54272 49.86586 49.87513 49.89222 49.91227 49.96071 66.81712 66.82730 66.84410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.548093 -0.725130 0.323894 -0.659901 0.327349 0.428992 0.319287 -0.839974 0.552034 -0.778588 0.404786 0.407777 -0.645222 0.323467 0.336450 0.924023 -0.416064 -0.415425 -0.415848 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 4 8 10 13 16 17 18 19 O O O O O B F F F 0.027755 -0.013264 0.260153 0.033975 0.014695 0.924023 -0.416064 -0.415425 -0.415848 -0.00000 -4.73854206e+00 5.40141229e-01 1.19539251e+00 7.18104312e+01 -3.51607659e-01 7.30110956e+01 -1.46199252e-01 -1.91714227e+00 6.56746360e+01 -17.2635 -0.0012 0.0003 0.0006 8.6032 19.8787 25.7478 39.7986 47.5435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3054 38.7230 47.1944 74.9462 86.1201 108.0377 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0.036612 0.084301 25 0.107841e+01 0.032785 0.075490 26 0.106446e+01 0.027128 0.062465 0.100000e+01 0.000000 0.000000 0.781045e+08 7.892676 18.173558 0.113769e+07 6.056024 13.944512 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.0442 1.3729 3.0384 12.4971 -37.5687 -55.3644 -58.4454 9.7990 -4.2161 -3.4277 12.8908 -4.9049 -7.9859 9.7990 -4.2161 -3.4277 -165.4221 36.3337 13.0024 13.1242 5.3653 17.1529 -12.1871 -17.7548 6.7554 4.4636 -649.4972 -679.1083 -239.5507 41.2462 -11.2394 58.7142 -49.9373 -21.9761 -11.8501 -340.0547 -209.8244 -170.5629 19.5538 -8.9089 18.3432 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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) 0 1-A -707.1077233 4.16E-9 1.306E-5 0.1349495 0.1513323 -706.9563911 -706.9554469 -707.0172619 5.3756397,-0.9430696,-4.4325701,7.3180124,-6.4908732,-4.3811511 C01 [X(B1F3H10O5)] 1.8224235 2.7818693 -3.6213909 0.6382059 -0.4365979 0.3877701 -0.4079244 0.9175276 -0.5179629 0.3696952 -0.5270483 0.9406748 -1.2325158 -0.06769 0.0507845 -0.0646534 -0.8781219 0.2107702 0.0706907 0.2377198 -0.8208175 0.4288828 0.0132352 0.0159079 0.0090071 0.3805827 -0.012391 0.0440601 -0.0511357 0.3296098 -0.8077812 -0.0112883 -0.1668976 -0.0138413 -0.9297737 -0.1834141 -0.1654548 -0.1666453 -0.8580066 0.4999914 -0.1009189 0.1687573 -0.0860612 0.4178921 -0.0304135 0.1195056 -0.0061877 0.5127934 0.4804717 -0.1129686 0.1573444 -0.1089931 0.6630724 -0.2874422 0.1465159 -0.2667661 0.6086103 0.3493189 -0.0174349 0.0295751 -0.057749 0.3807683 0.0485991 0.0583807 0.0466617 0.3948398 -1.4237985 -0.1039365 -0.0090255 -0.0898273 -1.4951503 0.3603176 -0.017652 0.3427372 -0.9922354 1.4294439 0.2383972 -0.3558799 0.1956158 0.3772026 -0.0445724 -0.3546603 -0.0654818 0.5382259 -1.1273351 -0.0350862 -0.1685062 -0.0208996 -1.1901189 0.1955673 -0.1991735 0.2067222 -1.0263652 0.7836942 0.1184081 -0.1865 0.131823 0.4531776 -0.0976908 -0.1593946 -0.082304 0.4359182 0.5474625 0.2215298 0.1759621 0.2101282 0.746866 0.2070987 0.156218 0.1863082 0.4794976 -0.9917726 0.0578575 -0.0380245 0.0676315 -0.8020103 0.0747911 -0.0366363 0.0733059 -0.7754113 0.4214662 -0.0184769 0.0381286 -0.0260908 0.3856489 0.0528884 0.0247063 0.0152039 0.3360037 0.4130265 -0.0312752 0.0215863 -0.0251857 0.3750134 0.0247715 0.0361616 0.0654374 0.3564472 2.2805971 0.0708669 -0.0407672 0.0965041 2.4048548 -0.0854529 0.0393863 -0.0422504 2.3349061 -0.6560776 0.0110118 -0.1030516 -0.007707 -0.7598977 -0.1952721 -0.1215783 -0.2238204 -1.2550677 -0.842968 0.2385657 -0.2524405 0.2173719 -0.8396664 0.2608738 -0.2509787 0.2438621 -0.83555 -1.1903123 -0.0341988 0.2752768 -0.0191491 -0.6078671 0.0189342 0.2402081 0.0136814 -0.7040732 72.8754969|-0.0021672|69.2085794|1.2386593|-3.4791625|68.4120865 0.000014355 -0.000011431 0.000019377 -0.000016780 -0.000016385 0.000012845 0.000016116 0.000012665 -0.000017898 0.000005504 0.000032008 0.000016541 -0.000009195 -0.000016251 0.000002533 0.000005586 0.000013175 -0.000009080 -0.000003307 -0.000022346 0.000007334 0.000012929 -0.000010416 -0.000012771 -0.000003012 0.000021505 0.000000146 -0.000035594 -0.000014915 -0.000004744 0.000022853 0.000007768 -0.000001374 -0.000010885 0.000003465 -0.000004611 -0.000010460 -0.000008297 -0.000015610 -0.000014140 0.000006107 -0.000008335 0.000002340 0.000003875 0.000005870 0.000010050 0.000015952 -0.000012213 0.000003102 0.000000153 -0.000000327 0.000012738 -0.000007320 0.000009387 -0.000002200 -0.000009313 0.000012928 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4329,.8694,.6209;2.472,.6808,.332;2.8725,-.0934,-.0844;-2.1683,-.3017,-1.8122;-1.6945,-.935,-1.2482;2.2177,1.2764,-.4071;-3.1024,-.4368,-1.6084;.1009,.2322,1.2375;1.0693,.324,.9348;-1.0539,1.7988,-.3997;-.265,2.0894,-.9027;-1.52,1.1608,-.9853;1.4229,2.386,-1.5904;1.4983,2.0938,-2.5087;1.7441,3.2977,-1.5873;-.4108,-1.1798,1.2738;-.4413,-1.716,-.039;.4573,-1.9284,2.0693;-1.7042,-1.1495,1.7984; Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4329,.8694,.6209;2.472,.6808,.332;2.8725,-.0934,-.0844;-2.1683,-.3017,-1.8122;-1.6945,-.935,-1.2482;2.2177,1.2764,-.4071;-3.1024,-.4368,-1.6084;.1009,.2322,1.2375;1.0693,.324,.9348;-1.0539,1.7988,-.3997;-.265,2.0894,-.9027;-1.52,1.1608,-.9853;1.4229,2.386,-1.5904;1.4983,2.0938,-2.5087;1.7441,3.2977,-1.5873;-.4108,-1.1798,1.2738;-.4413,-1.716,-.039;.4573,-1.9284,2.0693;-1.7042,-1.1495,1.7984; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF12 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 554.3781503871 19 19 19 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) -0.0179661201 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.925326 0.000000 3.514263 0.966047 0.000000 3.209862 5.205306 5.332718 0.000000 2.888079 4.739977 4.787444 0.971386 0.000000 2.872040 0.982693 1.552199 4.868471 4.571997 0.000000 3.715100 6.007305 6.175690 0.965557 1.536269 5.716789 0.000000 1.034937 2.577469 3.087878 3.838574 3.280873 2.876856 4.336729 0.000000 1.628649 1.567907 2.112951 4.291789 3.740187 2.006710 4.944626 1.018731 0.000000 1.513622 3.770586 4.369956 2.765723 2.933224 3.313131 3.264173 2.543236 2.909248 0.000000 1.959100 3.316575 3.908710 3.188565 3.362945 2.659051 3.863930 2.857176 2.876327 0.979758 0.000000 1.961321 4.231067 4.656055 1.800869 2.119443 3.783989 2.333330 2.903532 3.330404 0.983459 1.563341 0.000000 3.261040 2.775603 3.243016 4.491108 4.567764 1.806423 5.333558 3.792600 3.279289 2.810257 1.846617 3.244711 0.000000 3.875981 3.318750 3.542541 4.434774 4.577760 2.366910 5.327306 4.410446 3.895362 3.323982 2.385021 3.507309 0.966625 0.000000 3.938597 3.325880 3.877079 5.321066 5.463959 2.388031 6.118463 4.480742 3.957174 3.389172 2.442419 3.947580 0.966616 1.535891 0.000000 2.150837 3.558024 3.715471 3.658354 2.840520 3.970896 4.012989 1.502293 2.137076 3.476552 3.930184 3.436999 4.927663 5.354309 5.733949 0.000000 2.668333 3.790792 3.690010 2.850792 1.908584 4.020083 3.343766 2.391402 2.718835 3.585998 3.906185 3.214907 4.765454 4.937248 5.684312 1.418415 0.000000 3.273829 3.726326 3.720043 4.960449 4.077142 4.416223 5.331214 2.342457 2.595209 4.719283 5.049485 4.773266 5.739395 6.182234 6.506855 1.395244 2.301643 0.000000 2.660573 4.789706 5.060260 3.737736 3.054181 5.111889 3.750890 2.341388 3.257201 3.734549 4.456212 3.622266 5.810616 6.271055 6.567493 1.396092 2.300385 2.313469 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2947,.1167,-.987;-1.453,-2.218,.3416;-1.2571,-2.3991,1.27;-.0461,2.7728,.7981;.5427,2.0294,1.0083;-2.1943,-1.573,.349;.5319,3.4513,.4268;.3018,-.7054,-.7881;-.3106,-1.3648,-.3108;-1.2918,1.2449,-1.1417;-2.0895,.857,-.7255;-.9475,1.899,-.4931;-3.3449,-.199,.1223;-3.6503,.1933,.9513;-4.1495,-.4065,-.3715;1.5757,-.3934,-.0555;1.2819,.2763,1.1598;2.2198,-1.6012,.2148;2.3443,.4361,-.8743; 1.2300936 0.8043874 0.5881440 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= 258 RedAO= T EigKep= 1.96D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107723312930 -707.107723313 1 7.048362803741e+02 -2.787260084685e+03 8.209457455941e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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. PT91.800S Fri Apr 21 23:22:36 2023 -24.65245 -24.64872 -24.64823 -19.16657 -19.14897 -19.13838 -19.13353 -19.12915 -6.87003 -1.20762 -1.16348 -1.16285 -1.06718 -1.03773 -1.02654 -1.02138 -1.00989 -0.59469 -0.57704 -0.55026 -0.54879 -0.54394 -0.53745 -0.52952 -0.51025 -0.49905 -0.44232 -0.43280 -0.42868 -0.41934 -0.41440 -0.40401 -0.40210 -0.39199 -0.38727 -0.37584 -0.37306 -0.34328 -0.33627 -0.33396 -0.32791 -0.00436 0.02121 0.02517 0.03646 0.05491 0.08121 0.09994 0.10437 0.10972 0.12782 0.13639 0.14324 0.14939 0.15208 0.16739 0.16991 0.18076 0.18558 0.19372 0.20391 0.20648 0.22063 0.22537 0.22833 0.23624 0.24542 0.24654 0.25757 0.26963 0.27137 0.27386 0.27857 0.28532 0.29154 0.29679 0.30309 0.31179 0.32017 0.33102 0.33624 0.34992 0.36585 0.38047 0.38295 0.42308 0.42773 0.46364 0.46862 0.48891 0.49492 0.49767 0.50589 0.51674 0.54353 0.55116 0.55673 0.57223 0.59296 0.59933 0.60842 0.65089 0.66805 0.68326 0.75798 0.92327 0.93296 0.94235 0.95761 0.96408 0.98088 0.99324 1.00592 1.02059 1.03333 1.05744 1.06782 1.06996 1.08670 1.09687 1.13757 1.14315 1.20744 1.23068 1.24755 1.27438 1.28267 1.29825 1.31085 1.32066 1.32755 1.33719 1.35650 1.36153 1.36660 1.37759 1.39172 1.40168 1.41387 1.43342 1.44209 1.45423 1.47269 1.48078 1.51887 1.54346 1.56362 1.58979 1.61096 1.61934 1.63865 1.64878 1.66866 1.70609 1.73707 1.77072 1.82166 1.84680 1.95357 1.96962 1.99311 2.00837 2.01233 2.03841 2.07118 2.10695 2.19197 2.21903 2.22758 2.26247 2.30495 2.35004 2.37280 2.42390 2.43840 2.56099 2.57398 2.61015 2.63249 2.67959 2.71557 2.76870 2.79101 2.83711 2.89666 3.08144 3.08994 3.10674 3.11366 3.12333 3.12970 3.15277 3.15903 3.23078 3.28913 3.29752 3.30362 3.32277 3.33682 3.44540 3.61518 3.66000 3.68052 3.69998 3.77111 3.77389 3.79623 3.79952 3.80690 3.82917 3.84030 3.87340 3.87895 3.88791 3.89641 3.91455 3.93357 3.95506 3.97432 4.08330 4.23876 4.25636 4.37934 4.63107 4.64512 4.98394 4.99841 5.00039 5.00645 5.10182 5.35385 5.37784 5.40576 5.41282 5.54009 5.59344 5.62298 5.64198 5.70267 5.72187 6.29002 6.30213 6.32378 6.36929 6.38942 6.43740 6.45157 6.57698 6.61130 14.54272 49.86586 49.87513 49.89222 49.91227 49.96071 66.81713 66.82730 66.84410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.548093 -0.725132 0.323895 -0.659901 0.327349 0.428992 0.319287 -0.839973 0.552033 -0.778588 0.404786 0.407777 -0.645222 0.323467 0.336450 0.924023 -0.416064 -0.415425 -0.415848 -0.00000 -12.0442 1.3729 3.0384 12.4971 -37.5687 -55.3644 -58.4454 9.7990 -4.2161 -3.4277 12.8908 -4.9049 -7.9859 9.7990 -4.2161 -3.4277 -165.4221 36.3337 13.0024 13.1242 5.3653 17.1529 -12.1871 -17.7548 6.7554 4.4636 -649.4973 -679.1080 -239.5507 41.2463 -11.2393 58.7142 -49.9374 -21.9761 -11.8501 -340.0547 -209.8244 -170.5629 19.5538 -8.9089 18.3432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 21-Apr-2023 0 Wavefunction 5H2O-BF3/ CONF12water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1077233 RMSD=5.710e-09 Dipole=1.8224234,2.7818681,-3.6213911 Quadrupole=5.3756378,-0.9430701,-4.4325677,7.3180113,-6.4908773,-4.3811535 PG=C01 [X(B1F3H10O5)] 0 -0.4329116773 0.8693848226 0.620934173 0 2.4719957181 0.680825769 0.3319904481 0 2.8724647338 -0.0934447609 -0.0843944192 0 -2.1682859464 -0.301737259 -1.8122041541 0 -1.6944783938 -0.9349873125 -1.2482075294 0 2.2177475201 1.2764077205 -0.407148505 0 -3.1023755959 -0.4367743163 -1.6083883583 0 0.1008839324 0.232165218 1.2374626613 0 1.0692726556 0.3240229164 0.9348111367 0 -1.0539355944 1.7987777176 -0.3996582883 0 -0.2650062233 2.089356337 -0.9027290238 0 -1.5200256506 1.1608395973 -0.9853091677 0 1.4229113652 2.3860429133 -1.5904110511 0 1.4982719322 2.0937722147 -2.5087037952 0 1.7441407861 3.2977161983 -1.5872766732 0 -0.410776732 -1.1798416257 1.2738370871 0 -0.4413343848 -1.7160482955 -0.038964953 0 0.4572882445 -1.9284050239 2.0693377833 0 -1.7042116229 -1.1495223997 1.798414061 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4329,.8694,.6209;2.472,.6808,.332;2.8725,-.0934,-.0844;-2.1683,-.3017,-1.8122;-1.6945,-.935,-1.2482;2.2177,1.2764,-.4071;-3.1024,-.4368,-1.6084;.1009,.2322,1.2375;1.0693,.324,.9348;-1.0539,1.7988,-.3997;-.265,2.0894,-.9027;-1.52,1.1608,-.9853;1.4229,2.386,-1.5904;1.4983,2.0938,-2.5087;1.7441,3.2977,-1.5873;-.4108,-1.1798,1.2738;-.4413,-1.716,-.039;.4573,-1.9284,2.0693;-1.7042,-1.1495,1.7984; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF12 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 267 A 258 A 258 404 267 41 41 554.3781503871 19 19 19 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) -0.0179661201 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.925326 0.000000 3.514263 0.966047 0.000000 3.209862 5.205306 5.332718 0.000000 2.888079 4.739977 4.787444 0.971386 0.000000 2.872040 0.982693 1.552199 4.868471 4.571997 0.000000 3.715100 6.007305 6.175690 0.965557 1.536269 5.716789 0.000000 1.034937 2.577469 3.087878 3.838574 3.280873 2.876856 4.336729 0.000000 1.628649 1.567907 2.112951 4.291789 3.740187 2.006710 4.944626 1.018731 0.000000 1.513622 3.770586 4.369956 2.765723 2.933224 3.313131 3.264173 2.543236 2.909248 0.000000 1.959100 3.316575 3.908710 3.188565 3.362945 2.659051 3.863930 2.857176 2.876327 0.979758 0.000000 1.961321 4.231067 4.656055 1.800869 2.119443 3.783989 2.333330 2.903532 3.330404 0.983459 1.563341 0.000000 3.261040 2.775603 3.243016 4.491108 4.567764 1.806423 5.333558 3.792600 3.279289 2.810257 1.846617 3.244711 0.000000 3.875981 3.318750 3.542541 4.434774 4.577760 2.366910 5.327306 4.410446 3.895362 3.323982 2.385021 3.507309 0.966625 0.000000 3.938597 3.325880 3.877079 5.321066 5.463959 2.388031 6.118463 4.480742 3.957174 3.389172 2.442419 3.947580 0.966616 1.535891 0.000000 2.150837 3.558024 3.715471 3.658354 2.840520 3.970896 4.012989 1.502293 2.137076 3.476552 3.930184 3.436999 4.927663 5.354309 5.733949 0.000000 2.668333 3.790792 3.690010 2.850792 1.908584 4.020083 3.343766 2.391402 2.718835 3.585998 3.906185 3.214907 4.765454 4.937248 5.684312 1.418415 0.000000 3.273829 3.726326 3.720043 4.960449 4.077142 4.416223 5.331214 2.342457 2.595209 4.719283 5.049485 4.773266 5.739395 6.182234 6.506855 1.395244 2.301643 0.000000 2.660573 4.789706 5.060260 3.737736 3.054181 5.111889 3.750890 2.341388 3.257201 3.734549 4.456212 3.622266 5.810616 6.271055 6.567493 1.396092 2.300385 2.313469 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2947,.1167,-.987;-1.453,-2.218,.3416;-1.2571,-2.3991,1.27;-.0461,2.7728,.7981;.5427,2.0294,1.0083;-2.1943,-1.573,.349;.5319,3.4513,.4268;.3018,-.7054,-.7881;-.3106,-1.3648,-.3108;-1.2918,1.2449,-1.1417;-2.0895,.857,-.7255;-.9475,1.899,-.4931;-3.3449,-.199,.1223;-3.6503,.1933,.9513;-4.1495,-.4065,-.3715;1.5757,-.3934,-.0555;1.2819,.2763,1.1598;2.2198,-1.6012,.2148;2.3443,.4361,-.8743; 1.2300936 0.8043874 0.5881440 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= 258 RedAO= T EigKep= 1.96D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 267 267 267 267 267 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.107723312930 -707.107723313 1 7.048362803741e+02 -2.787260084685e+03 8.209457455941e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415429740 LenY= 1415358010 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 7.9237 156.47 0.0533 0.000 41 42 0.66493 41 44 0.14520 -706.816533755 2 Singlet-A 8.0740 153.56 0.0455 0.000 39 42 0.25518 39 43 -0.10866 40 42 0.61560 3 Singlet-A 8.1198 152.69 0.0249 0.000 39 42 0.61883 39 43 -0.14552 40 42 -0.25544 4 Singlet-A 8.2928 149.51 0.1059 0.000 38 42 0.64354 38 43 -0.22366 38 46 0.10465 5 Singlet-A 8.7472 141.74 0.0058 0.000 40 42 -0.15690 40 43 0.10967 41 42 -0.13674 41 43 0.61023 41 44 0.21871 6 Singlet-A 8.9093 139.16 0.0079 0.000 40 43 0.52690 41 42 -0.10894 41 43 -0.26589 41 44 0.32381 7 Singlet-A 8.9684 138.25 0.0082 0.000 37 42 0.19187 39 43 -0.15975 40 43 -0.35543 40 44 -0.21717 41 44 0.48637 8 Singlet-A 8.9989 137.78 0.0025 0.000 37 42 -0.16900 39 42 0.18237 39 43 0.58298 39 44 0.13082 41 44 0.21587 9 Singlet-A 9.1082 136.12 0.0083 0.000 38 42 0.15823 38 43 0.23312 38 46 -0.10590 39 43 -0.13272 39 44 0.48174 39 46 0.13035 40 43 -0.10761 40 44 0.30612 10 Singlet-A 9.1233 135.90 0.0040 0.000 37 42 -0.21183 39 44 -0.37996 40 43 -0.20299 40 44 0.46621 41 43 -0.10402 41 44 0.12443 11 Singlet-A 9.1575 135.39 0.0112 0.000 37 42 -0.12606 38 42 0.21483 38 43 0.47523 38 44 -0.19408 38 46 -0.20450 39 44 -0.24526 40 44 -0.20516 12 Singlet-A 9.2063 134.67 0.0296 0.000 37 42 0.58436 38 43 0.12116 39 43 0.22585 40 44 0.23012 13 Singlet-A 9.2377 134.22 0.0093 0.000 36 42 0.33282 40 45 -0.13082 41 45 0.58216 14 Singlet-A 9.2632 133.85 0.0019 0.000 36 42 0.58623 36 43 0.10061 40 45 0.12629 41 45 -0.31944 15 Singlet-A 9.4109 131.75 0.0091 0.000 35 42 0.10947 38 44 0.16353 40 45 0.64010 41 45 0.16023 16 Singlet-A 9.4236 131.57 0.0185 0.000 38 43 0.27630 38 44 0.57664 38 46 0.11392 40 45 -0.18954 17 Singlet-A 9.4469 131.24 0.0013 0.000 39 45 0.68140 18 Singlet-A 9.5719 129.53 0.0097 0.000 35 42 0.66029 19 Singlet-A 9.7106 127.68 0.0568 0.000 34 42 0.66726 20 Singlet-A 9.7370 127.33 0.0036 0.000 38 45 -0.22591 40 46 -0.17287 41 46 0.61181 PT3905.900S Fri Apr 21 23:30:46 2023 -24.65245 -24.64872 -24.64823 -19.16657 -19.14897 -19.13838 -19.13353 -19.12915 -6.87003 -1.20762 -1.16348 -1.16285 -1.06718 -1.03773 -1.02654 -1.02138 -1.00989 -0.59469 -0.57704 -0.55026 -0.54879 -0.54394 -0.53745 -0.52952 -0.51025 -0.49905 -0.44232 -0.43280 -0.42868 -0.41934 -0.41440 -0.40401 -0.40210 -0.39199 -0.38727 -0.37584 -0.37306 -0.34328 -0.33627 -0.33396 -0.32791 -0.00436 0.02121 0.02517 0.03646 0.05491 0.08121 0.09994 0.10437 0.10972 0.12782 0.13639 0.14324 0.14939 0.15208 0.16739 0.16991 0.18076 0.18558 0.19372 0.20391 0.20648 0.22063 0.22537 0.22833 0.23624 0.24542 0.24654 0.25757 0.26963 0.27137 0.27386 0.27857 0.28532 0.29154 0.29679 0.30309 0.31179 0.32017 0.33102 0.33624 0.34992 0.36585 0.38047 0.38295 0.42308 0.42773 0.46364 0.46862 0.48891 0.49492 0.49767 0.50589 0.51674 0.54353 0.55116 0.55673 0.57223 0.59296 0.59933 0.60842 0.65089 0.66805 0.68326 0.75798 0.92327 0.93296 0.94235 0.95761 0.96408 0.98088 0.99324 1.00592 1.02059 1.03333 1.05744 1.06782 1.06996 1.08670 1.09687 1.13757 1.14315 1.20744 1.23068 1.24755 1.27438 1.28267 1.29825 1.31085 1.32066 1.32755 1.33719 1.35650 1.36153 1.36660 1.37759 1.39172 1.40168 1.41387 1.43342 1.44209 1.45423 1.47269 1.48078 1.51887 1.54346 1.56362 1.58979 1.61096 1.61934 1.63865 1.64878 1.66866 1.70609 1.73707 1.77072 1.82166 1.84680 1.95357 1.96962 1.99311 2.00837 2.01233 2.03841 2.07118 2.10695 2.19197 2.21903 2.22758 2.26247 2.30495 2.35004 2.37280 2.42390 2.43840 2.56099 2.57398 2.61015 2.63249 2.67959 2.71557 2.76870 2.79101 2.83711 2.89666 3.08144 3.08994 3.10674 3.11366 3.12333 3.12970 3.15277 3.15903 3.23078 3.28913 3.29752 3.30362 3.32277 3.33682 3.44540 3.61518 3.66000 3.68052 3.69998 3.77111 3.77389 3.79623 3.79952 3.80690 3.82917 3.84030 3.87340 3.87895 3.88791 3.89641 3.91455 3.93357 3.95506 3.97432 4.08330 4.23876 4.25636 4.37934 4.63107 4.64512 4.98394 4.99841 5.00039 5.00645 5.10182 5.35385 5.37784 5.40576 5.41282 5.54009 5.59344 5.62298 5.64198 5.70267 5.72187 6.29002 6.30213 6.32378 6.36929 6.38942 6.43740 6.45157 6.57698 6.61130 14.54272 49.86586 49.87513 49.89222 49.91227 49.96071 66.81713 66.82730 66.84410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.548093 -0.725132 0.323895 -0.659901 0.327349 0.428992 0.319287 -0.839973 0.552033 -0.778588 0.404786 0.407777 -0.645222 0.323467 0.336450 0.924023 -0.416064 -0.415425 -0.415848 -0.00000 -12.0442 1.3729 3.0384 12.4971 -37.5687 -55.3644 -58.4454 9.7990 -4.2161 -3.4277 12.8908 -4.9049 -7.9859 9.7990 -4.2161 -3.4277 -165.4221 36.3337 13.0024 13.1242 5.3653 17.1529 -12.1871 -17.7548 6.7554 4.4636 -649.4973 -679.1080 -239.5507 41.2463 -11.2393 58.7142 -49.9374 -21.9761 -11.8501 -340.0547 -209.8244 -170.5629 19.5538 -8.9089 18.3432 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 21-Apr-2023 0 Electronic spectrum 5H2O-BF3/ CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1077233 RMSD=5.710e-09 PG=C01 [X(B1F3H10O5)] 0 -0.4329116773 0.8693848226 0.620934173 0 2.4719957181 0.680825769 0.3319904481 0 2.8724647338 -0.0934447609 -0.0843944192 0 -2.1682859464 -0.301737259 -1.8122041541 0 -1.6944783938 -0.9349873125 -1.2482075294 0 2.2177475201 1.2764077205 -0.407148505 0 -3.1023755959 -0.4367743163 -1.6083883583 0 0.1008839324 0.232165218 1.2374626613 0 1.0692726556 0.3240229164 0.9348111367 0 -1.0539355944 1.7987777176 -0.3996582883 0 -0.2650062233 2.089356337 -0.9027290238 0 -1.5200256506 1.1608395973 -0.9853091677 0 1.4229113652 2.3860429133 -1.5904110511 0 1.4982719322 2.0937722147 -2.5087037952 0 1.7441407861 3.2977161983 -1.5872766732 0 -0.410776732 -1.1798416257 1.2738370871 0 -0.4413343848 -1.7160482955 -0.038964953 0 0.4572882445 -1.9284050239 2.0693377833 0 -1.7042116229 -1.1495223997 1.798414061 Gaussian 16 21-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(BF3H10O5)] 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 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.4329,.8694,.6209;2.472,.6808,.332;2.8725,-.0934,-.0844;-2.1683,-.3017,-1.8122;-1.6945,-.935,-1.2482;2.2177,1.2764,-.4071;-3.1024,-.4368,-1.6084;.1009,.2322,1.2375;1.0693,.324,.9348;-1.0539,1.7988,-.3997;-.265,2.0894,-.9027;-1.52,1.1608,-.9853;1.4229,2.386,-1.5904;1.4983,2.0938,-2.5087;1.7441,3.2977,-1.5873;-.4108,-1.1798,1.2738;-.4413,-1.716,-.039;.4573,-1.9284,2.0693;-1.7042,-1.1495,1.7984; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/5H2O/5H2O-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 5H2O-BF3/ CONF12 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 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 11 19 19 19 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 11.0093053 18.9984033 18.9984033 18.9984033 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 3 1 1 1 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 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 495 A 441 A 441 632 495 41 41 554.3781503871 19 19 19 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) -0.0179661201 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.925326 0.000000 3.514263 0.966047 0.000000 3.209862 5.205306 5.332718 0.000000 2.888079 4.739977 4.787444 0.971386 0.000000 2.872040 0.982693 1.552199 4.868471 4.571997 0.000000 3.715100 6.007305 6.175690 0.965557 1.536269 5.716789 0.000000 1.034937 2.577469 3.087878 3.838574 3.280873 2.876856 4.336729 0.000000 1.628649 1.567907 2.112951 4.291789 3.740187 2.006710 4.944626 1.018731 0.000000 1.513622 3.770586 4.369956 2.765723 2.933224 3.313131 3.264173 2.543236 2.909248 0.000000 1.959100 3.316575 3.908710 3.188565 3.362945 2.659051 3.863930 2.857176 2.876327 0.979758 0.000000 1.961321 4.231067 4.656055 1.800869 2.119443 3.783989 2.333330 2.903532 3.330404 0.983459 1.563341 0.000000 3.261040 2.775603 3.243016 4.491108 4.567764 1.806423 5.333558 3.792600 3.279289 2.810257 1.846617 3.244711 0.000000 3.875981 3.318750 3.542541 4.434774 4.577760 2.366910 5.327306 4.410446 3.895362 3.323982 2.385021 3.507309 0.966625 0.000000 3.938597 3.325880 3.877079 5.321066 5.463959 2.388031 6.118463 4.480742 3.957174 3.389172 2.442419 3.947580 0.966616 1.535891 0.000000 2.150837 3.558024 3.715471 3.658354 2.840520 3.970896 4.012989 1.502293 2.137076 3.476552 3.930184 3.436999 4.927663 5.354309 5.733949 0.000000 2.668333 3.790792 3.690010 2.850792 1.908584 4.020083 3.343766 2.391402 2.718835 3.585998 3.906185 3.214907 4.765454 4.937248 5.684312 1.418415 0.000000 3.273829 3.726326 3.720043 4.960449 4.077142 4.416223 5.331214 2.342457 2.595209 4.719283 5.049485 4.773266 5.739395 6.182234 6.506855 1.395244 2.301643 0.000000 2.660573 4.789706 5.060260 3.737736 3.054181 5.111889 3.750890 2.341388 3.257201 3.734549 4.456212 3.622266 5.810616 6.271055 6.567493 1.396092 2.300385 2.313469 0.000000 BF3H10O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.8032096 AuxInfo=1/0/N:16;17;18;19;2;4;8;10;13;1;3;5;6;7;9;11;12;14;15/rA:19nH0O0H0O0H0H0H0O0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;/rC:-.2947,.1167,-.987;-1.453,-2.218,.3416;-1.2571,-2.3991,1.27;-.0461,2.7728,.7981;.5427,2.0294,1.0083;-2.1943,-1.573,.349;.5319,3.4513,.4268;.3018,-.7054,-.7881;-.3106,-1.3648,-.3108;-1.2918,1.2449,-1.1417;-2.0895,.857,-.7255;-.9475,1.899,-.4931;-3.3449,-.199,.1223;-3.6503,.1933,.9513;-4.1495,-.4065,-.3715;1.5757,-.3934,-.0555;1.2819,.2763,1.1598;2.2198,-1.6012,.2148;2.3443,.4361,-.8743; 1.2300936 0.8043874 0.5881440 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= 441 RedAO= T EigKep= 4.97D-05 NBF= 441 NBsUse= 441 1.00D-06 EigRej= -1.00D+00 NBFU= 441 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= 495 495 495 495 495 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -707.111548921950 -707.143495042500 -0.031946120550 -707.143648665175 -0.000153622675 -707.143807846560 -0.000159181386 -707.143816814520 -0.000008967960 -707.143817553435 -0.000000738915 -707.143817590202 -0.000000036767 -707.143817598624 -0.000000008423 -707.143817598667 -0.000000000043 -707.143817598707 -0.000000000040 -707.143817599 10 7.047335488376e+02 -2.787441229696e+03 8.211935278557e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415078856 LenY= 1414833336 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. PT1806.100S Fri Apr 21 23:34:32 2023 -24.65039 -24.64670 -24.64612 -19.16430 -19.14865 -19.13813 -19.13321 -19.12890 -6.85931 -1.20352 -1.16012 -1.15953 -1.06479 -1.03681 -1.02536 -1.02016 -1.00858 -0.59110 -0.57471 -0.54877 -0.54759 -0.54250 -0.53592 -0.52701 -0.50710 -0.49608 -0.44188 -0.43177 -0.42765 -0.41806 -0.41396 -0.40358 -0.40147 -0.39121 -0.38680 -0.37502 -0.37241 -0.34356 -0.33627 -0.33394 -0.32802 -0.00491 0.02044 0.02460 0.03556 0.05365 0.07860 0.09718 0.10135 0.10690 0.12587 0.13367 0.14080 0.14685 0.14782 0.16254 0.16752 0.17506 0.18269 0.18885 0.19686 0.20145 0.21301 0.21760 0.22220 0.23044 0.23815 0.24115 0.24935 0.25173 0.25787 0.27051 0.27273 0.27953 0.28430 0.28569 0.28938 0.30064 0.30840 0.31599 0.32484 0.34479 0.36189 0.36581 0.37717 0.39671 0.41174 0.42107 0.42654 0.44367 0.45600 0.46349 0.47419 0.48256 0.49559 0.50127 0.51872 0.53101 0.53631 0.54718 0.55216 0.55953 0.56538 0.58984 0.60205 0.61091 0.61442 0.64441 0.65339 0.66539 0.67872 0.69519 0.70548 0.71712 0.73515 0.74689 0.77301 0.78662 0.79327 0.80959 0.82910 0.83134 0.83862 0.86554 0.87427 0.89207 0.91927 0.92800 0.93544 0.95673 0.96170 0.96717 0.98266 1.00124 1.00807 1.01741 1.02868 1.03598 1.04463 1.04923 1.07425 1.08690 1.09887 1.10309 1.11029 1.11678 1.13703 1.15102 1.15981 1.18160 1.18764 1.19586 1.20660 1.22038 1.22366 1.22871 1.24433 1.25308 1.27696 1.29022 1.30579 1.31166 1.31399 1.32176 1.33169 1.34381 1.35660 1.36603 1.37423 1.38144 1.38852 1.41315 1.41939 1.42958 1.46561 1.46856 1.47333 1.49099 1.49627 1.50844 1.53645 1.55282 1.56169 1.56856 1.57987 1.58258 1.60145 1.62674 1.63242 1.64584 1.65381 1.66257 1.69612 1.71190 1.72127 1.75178 1.80113 1.82969 1.83699 1.84701 1.87822 1.87920 1.94018 1.97474 2.01842 2.06652 2.09050 2.09236 2.12083 2.15756 2.18250 2.19966 2.24835 2.28583 2.31573 2.35802 2.45251 2.51894 2.56401 2.61188 2.65110 2.67541 2.71164 2.72537 2.73750 2.76648 2.78412 2.81211 2.81907 2.83287 2.85784 2.88265 2.98627 3.07100 3.08173 3.12701 3.14677 3.16581 3.19723 3.25038 3.27379 3.28687 3.29994 3.31686 3.32860 3.33817 3.36134 3.39305 3.40348 3.41656 3.43194 3.45602 3.47708 3.48807 3.51201 3.52597 3.52774 3.55548 3.60646 3.63086 3.67406 3.69995 3.72240 3.79953 3.80804 3.91313 3.97474 4.02893 4.03221 4.05252 4.06017 4.12904 4.14071 4.16369 4.22222 4.23265 4.25419 4.26823 4.29384 4.32524 4.38796 4.40159 4.56726 4.60986 4.62022 4.63297 4.63953 4.64991 4.66434 4.68555 4.69821 4.70610 4.71403 4.74632 4.74763 4.75429 4.78708 4.79163 4.82132 4.83092 4.87021 4.87914 4.88312 4.93650 4.94329 4.94852 4.99236 5.02424 5.04595 5.06110 5.06543 5.07269 5.12179 5.14618 5.15667 5.18043 5.20780 5.21901 5.23844 5.25448 5.26377 5.29066 5.29673 5.31905 5.34891 5.35646 5.37986 5.40948 5.41647 5.42229 5.44579 5.45798 5.47187 5.53455 5.55675 5.57218 5.58498 5.60067 5.60650 5.62169 5.66534 5.67816 5.71707 5.73215 5.74835 5.77363 5.78900 5.81572 5.85478 5.89483 5.94624 6.07552 6.35522 6.41556 6.45793 6.48166 6.51984 6.55296 6.64032 6.64657 6.64762 6.65217 6.65919 6.70733 6.72088 6.73605 6.76659 6.78810 6.86256 6.90789 6.92069 6.93785 6.95668 6.95879 6.97589 6.98293 6.99514 7.02167 7.04453 7.07885 7.13106 7.13462 7.16701 7.22021 7.33952 7.36003 7.39986 7.42328 7.42703 7.64264 8.02236 8.03835 14.35578 14.37611 14.38212 14.39102 14.40717 14.41290 14.42337 14.43347 14.44157 14.45094 14.45520 14.46188 14.46625 14.47995 14.57350 14.65182 14.67226 14.68144 14.70731 14.76496 14.96491 15.04848 15.05242 15.05982 15.07903 15.97994 19.31717 19.33151 19.34375 19.35880 19.36231 19.37793 19.38867 19.39584 19.43841 19.44831 19.46258 19.53979 19.57174 19.60483 19.61322 49.98138 50.00097 50.02714 50.05901 50.11292 66.98400 67.06116 67.07000 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 H O H O H H H O H O H H O H H B F F F 0.670192 -0.806405 0.291392 -0.694915 0.383422 0.502971 0.289865 -1.110552 0.639168 -0.938915 0.473782 0.458816 -0.598251 0.290708 0.300159 1.213468 -0.463668 -0.452197 -0.449041 -0.00000 -11.9955 1.3062 2.8827 12.4060 -37.7793 -54.6930 -57.8765 9.4984 -4.0188 -3.2657 12.3369 -4.5767 -7.7602 9.4984 -4.0188 -3.2657 -162.7177 35.3666 12.3868 12.0554 5.1953 16.4327 -12.2819 -17.1128 6.4498 3.9245 -656.3536 -671.9220 -237.4004 40.6490 -9.4118 57.1138 -47.9751 -21.1407 -12.1466 -339.2444 -209.0241 -169.2801 20.1040 -9.0411 17.0026 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 21-Apr-2023 0 Single Point 5H2O-BF3/ CONF12 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-707.1438176 RMSD=2.902e-09 Dipole=1.8158525,2.8062069,-3.5568069 Quadrupole=5.2474383,-0.9394763,-4.3079621,7.0788936,-6.1661785,-4.1914516 PG=C01 [X(B1F3H10O5)] 0 -0.4329116773 0.8693848226 0.620934173 0 2.4719957181 0.680825769 0.3319904481 0 2.8724647338 -0.0934447609 -0.0843944192 0 -2.1682859464 -0.301737259 -1.8122041541 0 -1.6944783938 -0.9349873125 -1.2482075294 0 2.2177475201 1.2764077205 -0.407148505 0 -3.1023755959 -0.4367743163 -1.6083883583 0 0.1008839324 0.232165218 1.2374626613 0 1.0692726556 0.3240229164 0.9348111367 0 -1.0539355944 1.7987777176 -0.3996582883 0 -0.2650062233 2.089356337 -0.9027290238 0 -1.5200256506 1.1608395973 -0.9853091677 0 1.4229113652 2.3860429133 -1.5904110511 0 1.4982719322 2.0937722147 -2.5087037952 0 1.7441407861 3.2977161983 -1.5872766732 0 -0.410776732 -1.1798416257 1.2738370871 0 -0.4413343848 -1.7160482955 -0.038964953 0 0.4572882445 -1.9284050239 2.0693377833 0 -1.7042116229 -1.1495223997 1.798414061