Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF20 gas EM64L-G16RevC.01 24-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 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:1.0587,1.8616,.5038;1.8663,1.2642,.7966;1.0562,1.9143,-.5456;2.8945,-.2991,.3072;1.1167,-1.17,2.7025;.9373,-2.1042,2.5787;-.8771,.3146,1.2135;.2374,1.3372,.7719;.3172,-.7218,2.3872;-1.55,.7248,1.7651;2.8395,.2158,1.128;2.3738,-.3641,1.7731;-1.5317,1.3069,-2.6109;-1.6921,.7117,-3.3454;-1.9676,.8932,-1.8512;1.0362,1.7852,-1.9829;1.5034,.9556,-2.1563;.1035,1.6461,-2.2799;2.0898,-.9045,-1.3996;1.1898,-1.1183,-1.104;2.3954,-1.6559,-1.9107;-1.4877,-.7188,.3393;-2.5534,-.153,-.3793;-.494,-1.1358,-.5769;-1.9091,-1.7947,1.0844; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071785/Gau-12465.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071785/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF20/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-BF3/ CONF20 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 18 17 18 20 21 24 23 24 25 1.0464 1.0507 1.0107 1.4683 1.4432 0.9705 0.9593 0.9692 1.7588 1.5757 0.9619 1.4849 0.9846 0.9588 0.9687 1.7025 0.9678 0.9886 0.9711 0.9588 1.7645 1.4044 1.4144 1.3749 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 9 8 8 10 2 2 4 5 14 14 15 3 3 17 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 22 22 22 22 22 22 24 3 8 8 9 12 12 10 22 22 4 12 12 11 15 18 18 17 18 18 21 23 24 25 24 25 25 22 108.057 104.8774 106.8012 104.7237 120.7747 101.8776 112.2594 125.2718 110.2876 103.034 104.7718 105.5674 162.5859 105.0914 115.6716 111.3947 104.3767 108.9571 106.3219 106.5711 109.4418 107.3153 110.5844 108.6942 111.0951 109.6145 149.428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 1 13 19 1 1 1 13 19 2 3 8 18 20 2 3 8 18 20 11 16 7 16 24 11 16 7 16 24 9 4 12 5 1 9 4 12 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.8055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 174.2354 170.8335 173.028 169.4507 171.8144 174.1751 183.0073 180.7179 173.8879 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 8 8 8 10 10 10 2 4 14 14 15 15 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 12 12 22 22 22 22 22 22 12 12 16 16 16 16 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 12 11 11 23 24 25 23 24 25 5 5 3 17 3 17 22 20 20 20 128.413 -89.6154 -119.1839 22.7877 -23.0184 -131.6157 87.9093 -20.688 23.374 135.0703 -86.7715 24.9247 -126.5755 110.3289 -4.9825 -85.5058 32.2741 151.7918 53.6182 171.3981 -69.0842 20.7438 -87.652 -144.6208 -34.609 -25.9651 84.0467 158.9009 8.9508 127.2163 -111.1859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 820.8732422522 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= 1.31D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 61 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00134 0.00276 0.00363 0.00603 0.00647 0.00795 0.01025 0.01114 0.01467 0.01722 0.01986 0.02288 0.02678 0.02887 0.03078 0.03403 0.03897 0.04012 0.04893 0.05139 0.05974 0.06405 0.06803 0.06962 0.07610 0.07962 0.08127 0.08486 0.09992 0.10641 0.10899 0.11531 0.11926 0.12665 0.13530 0.14135 0.15621 0.15839 0.16288 0.17756 0.18394 0.19172 0.20103 0.21481 0.25213 0.31880 0.34284 0.39379 0.40023 0.41442 0.42738 0.46753 0.49510 0.50555 0.51064 0.52116 0.52768 0.53870 0.54129 0.54332 0.55112 0.55750 0.56172 0.56828 0.65249 1.64218 1.89830 3.16417 -4.87595331e-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 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 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 1.96516 1.98058 1.91078 2.83313 2.77023 1.83922 1.81837 1.84292 3.37632 3.00893 1.81973 2.80605 1.85926 1.81625 1.84207 3.25375 1.83841 1.86424 1.84296 1.81845 3.31029 2.67914 2.69795 2.61299 1.85138 1.83075 1.88184 1.83878 2.18720 1.81063 2.05592 2.04064 1.93653 1.82309 1.82667 1.85288 2.78671 1.86324 2.21023 1.96223 1.83460 1.92230 1.84946 1.86782 1.92009 1.84350 1.93601 1.89153 1.93935 1.93057 2.93913 3.04259 3.02191 2.96081 2.96019 2.73212 2.99505 3.10169 3.19824 3.13112 3.10272 2.35283 -1.49963 -2.00711 0.42361 -0.34222 -2.25836 1.60465 -0.31149 0.35202 2.31590 -1.56950 0.39438 -2.32446 2.27968 0.17682 -1.48249 0.55537 2.64782 0.94319 2.98104 -1.20969 0.15082 -1.77164 1.80107 -2.55961 -0.51313 1.40938 2.91933 0.15568 2.21279 -1.94035 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00012 -0.00003 0.00003 0.00032 -0.00000 -0.00000 0.00002 -0.00010 0.00025 0.00000 0.00007 0.00002 -0.00000 -0.00000 0.00008 0.00000 -0.00002 -0.00001 0.00000 0.00009 -0.00003 -0.00013 0.00007 -0.00011 -0.00007 -0.00010 -0.00004 -0.00013 -0.00023 -0.00000 -0.00007 -0.00007 0.00015 0.00007 0.00004 0.00012 -0.00006 0.00014 -0.00003 0.00005 0.00018 -0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00009 -0.00001 -0.00001 0.00037 -0.00002 -0.00001 -0.00020 -0.00029 -0.00032 -0.00002 -0.00006 -0.00007 -0.00018 0.00021 0.00030 0.00016 0.00010 -0.00005 0.00002 -0.00008 -0.00015 -0.00026 -0.00014 -0.00007 0.00003 0.00010 0.00031 -0.00123 -0.00086 -0.00000 0.00010 0.00005 -0.00017 -0.00007 -0.00011 0.00074 0.00053 0.00030 0.00033 0.00024 0.00027 0.00010 0.00022 0.00025 0.00029 0.00002 0.00003 0.00000 -0.00007 -0.00003 0.00000 -0.00000 -0.00001 0.00008 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00008 0.00000 0.00001 -0.00000 -0.00000 0.00005 -0.00004 0.00005 -0.00003 0.00002 0.00001 0.00005 0.00002 0.00010 -0.00014 -0.00001 -0.00008 -0.00000 -0.00008 0.00008 -0.00002 -0.00001 0.00011 -0.00019 0.00008 -0.00006 -0.00007 -0.00003 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00004 0.00004 -0.00011 -0.00004 0.00014 -0.00014 0.00006 0.00018 0.00010 0.00013 0.00001 -0.00007 -0.00019 -0.00005 -0.00017 0.00007 0.00008 0.00015 0.00016 -0.00003 -0.00011 -0.00007 -0.00015 -0.00005 -0.00010 -0.00007 0.00023 0.00019 0.00019 0.00012 0.00008 0.00009 -0.00003 0.00003 0.00006 -0.00000 -0.00001 -0.00007 -0.00013 0.00022 0.00019 0.00020 0.00002 -0.00009 -0.00002 -0.00004 0.00029 -0.00000 -0.00000 0.00001 -0.00002 0.00024 0.00000 0.00009 0.00001 0.00001 -0.00001 0.00017 0.00001 -0.00002 -0.00001 -0.00000 0.00014 -0.00007 -0.00009 0.00004 -0.00009 -0.00006 -0.00004 -0.00002 -0.00003 -0.00037 -0.00001 -0.00015 -0.00007 0.00007 0.00014 0.00002 0.00011 0.00005 -0.00005 0.00005 -0.00000 0.00011 -0.00005 0.00003 -0.00001 -0.00001 -0.00004 0.00006 0.00001 -0.00001 0.00041 0.00002 -0.00012 -0.00024 -0.00016 -0.00046 0.00004 0.00011 0.00003 -0.00005 0.00022 0.00023 -0.00003 0.00004 -0.00022 0.00009 -0.00001 0.00001 -0.00009 -0.00017 -0.00019 -0.00004 -0.00005 0.00027 -0.00132 -0.00092 0.00022 0.00028 0.00024 -0.00005 0.00001 -0.00003 0.00070 0.00056 0.00036 0.00033 0.00023 0.00020 -0.00003 0.00043 0.00044 0.00049 1.96518 1.98049 1.91075 2.83309 2.77052 1.83922 1.81836 1.84293 3.37631 3.00917 1.81973 2.80614 1.85927 1.81626 1.84207 3.25391 1.83842 1.86422 1.84295 1.81844 3.31043 2.67907 2.69786 2.61303 1.85130 1.83069 1.88179 1.83876 2.18717 1.81026 2.05591 2.04049 1.93646 1.82316 1.82681 1.85290 2.78682 1.86329 2.21018 1.96228 1.83459 1.92240 1.84941 1.86785 1.92008 1.84348 1.93597 1.89159 1.93936 1.93056 2.93954 3.04261 3.02180 2.96056 2.96004 2.73165 2.99508 3.10180 3.19827 3.13107 3.10294 2.35307 -1.49966 -2.00707 0.42339 -0.34213 -2.25837 1.60465 -0.31159 0.35185 2.31571 -1.56954 0.39433 -2.32419 2.27836 0.17589 -1.48226 0.55565 2.64807 0.94314 2.98105 -1.20972 0.15152 -1.77108 1.80143 -2.55928 -0.51290 1.40958 2.91930 0.15611 2.21323 -1.93986 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000011 0.001098 0.000337 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.312838e-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 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 18 17 18 20 21 24 23 24 25 1.0399 1.0481 1.0111 1.4992 1.4659 0.9733 0.9622 0.9752 1.7867 1.5923 0.963 1.4849 0.9839 0.9611 0.9748 1.7218 0.9728 0.9865 0.9753 0.9623 1.7517 1.4177 1.4277 1.3827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 2 2 4 5 14 14 15 3 3 17 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 22 22 22 22 22 22 24 3 8 8 9 12 12 10 22 22 4 12 12 11 15 18 18 17 18 18 21 23 24 25 24 25 25 22 106.0765 104.8944 107.8213 105.3541 125.3173 103.7412 117.7958 116.9199 110.9551 104.4553 104.6604 106.1622 159.6665 106.7557 126.637 112.4273 105.1146 110.1395 105.9661 107.018 110.0133 105.6247 110.9251 108.3764 111.1166 110.6136 168.3998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 1 13 19 1 1 1 13 2 3 8 18 20 2 3 8 18 11 16 7 16 24 11 16 7 16 9 4 12 5 1 9 4 12 5 -1 -1 -1 -1 -1 -2 -2 -2 -2 174.3278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.1429 169.6416 169.6066 156.5389 171.6035 177.7135 183.2454 179.3999 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 8 8 8 10 10 10 2 4 14 14 15 15 21 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 19 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 12 12 22 22 22 22 22 22 12 12 16 16 16 16 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 12 11 11 23 24 25 23 24 25 5 5 3 17 3 17 22 20 20 134.8075 -85.9224 -114.999 24.2712 -19.6079 -129.3946 91.9394 -17.8473 20.1693 132.6913 -89.9257 22.5963 -133.1815 130.6162 10.1308 -84.9402 31.8201 151.7091 54.0405 170.8008 -69.3102 8.6411 -101.5078 103.1939 -146.6546 -29.4002 80.7513 167.2652 8.9196 126.7835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0270120449 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:1.0587,1.8616,.5038;1.8663,1.2642,.7966;1.0562,1.9143,-.5457;2.8945,-.2991,.3072;1.1167,-1.17,2.7025;.9373,-2.1042,2.5787;-.8771,.3146,1.2135;.2374,1.3372,.7719;.3172,-.7218,2.3872;-1.55,.7248,1.7651;2.8395,.2158,1.128;2.3738,-.3641,1.7731;-1.5317,1.3069,-2.6109;-1.6921,.7117,-3.3454;-1.9676,.8932,-1.8512;1.0362,1.7852,-1.983;1.5035,.9556,-2.1563;.1035,1.646,-2.2799;2.0898,-.9045,-1.3996;1.1898,-1.1183,-1.104;2.3954,-1.6559,-1.9107;-1.4877,-.7188,.3393;-2.5534,-.153,-.3793;-.494,-1.1358,-.5769;-1.9092,-1.7947,1.0844; 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0.7132007 0.6865777 0.4584594 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= 337 337 337 337 337 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= 1.33D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 1.70328597e-01 -6.83213670e-01 1.07494288e+00 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 0.000984882 0.001973613 0.000537360 -0.001664844 0.001248876 -0.000884837 0.000140417 -0.000221492 0.002152630 0.000274372 -0.001809392 -0.002332302 0.003535965 0.001585666 0.000816603 -0.000749730 -0.003864253 0.000623206 0.003675345 0.001618742 0.003206476 -0.000715327 -0.001091079 -0.000112391 -0.004841279 0.001986987 -0.002621445 -0.001910962 0.000036367 0.000364020 0.001450537 0.001019319 0.001040219 0.000597414 -0.001196138 0.000699473 0.002259141 0.003090164 0.000084017 -0.001484068 -0.001701603 -0.003084286 -0.002878113 -0.003215347 0.004161464 0.000444878 0.001685654 -0.000775241 0.001438652 -0.003051706 -0.000617291 -0.000488178 -0.000008954 -0.001167205 0.002547383 0.005625058 0.001330106 -0.005063043 -0.001829415 0.000947692 0.001221269 -0.002636143 -0.001972555 -0.001402394 0.001134990 0.002556017 -0.004055173 0.004946280 -0.005620517 0.009282660 0.000571646 -0.005131697 -0.002599804 -0.005897839 0.005800485 0.009282660 0.002738928 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.032036933491 -860.032037612921 -0.000000679431 -860.032037615324 -0.000000002403 -860.032037620881 -0.000000005557 -860.032037621192 -0.000000000311 -860.032037621195 -0.000000000003 -860.032037621 6 8.574110517400e+02 -3.691245387073e+03 1.148264764071e+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) PT27472.100S Mon Apr 24 21:31:20 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 -0.620493 0.408485 0.459285 0.333742 -0.604548 0.275801 -0.889561 0.454814 0.334761 0.294107 -0.636359 0.400910 -0.606745 0.270027 0.307106 -0.692095 0.320831 0.452278 -0.656242 0.304245 0.311617 1.009762 -0.399338 -0.457739 -0.374650 -0.00000 -24.65456 -24.64862 -24.63437 -19.18930 -19.16888 -19.14921 -19.14666 -19.14660 -19.14559 -19.14133 -6.86354 -1.20382 -1.16357 -1.15476 -1.09718 -1.05826 -1.04364 -1.03796 -1.03329 -1.02839 -1.02181 -0.60238 -0.59626 -0.58539 -0.57674 -0.56391 -0.56209 -0.55888 -0.54920 -0.53179 -0.50503 -0.50358 -0.46370 -0.44775 -0.44098 -0.43265 -0.42692 -0.41967 -0.41472 -0.40855 -0.40019 -0.39219 -0.39132 -0.37195 -0.37083 -0.36316 -0.34780 -0.34663 -0.34256 -0.34001 -0.33336 -0.02245 -0.00003 0.00681 0.03210 0.04158 0.06858 0.07389 0.07589 0.09421 0.09810 0.10164 0.11428 0.12921 0.13123 0.13728 0.14211 0.14868 0.15365 0.15668 0.16622 0.17533 0.17954 0.18306 0.19361 0.20102 0.21545 0.21653 0.21841 0.21989 0.22518 0.22948 0.24034 0.24239 0.25187 0.25775 0.25951 0.26535 0.26926 0.27390 0.27774 0.29030 0.29325 0.29462 0.30962 0.31124 0.31766 0.32889 0.33767 0.34537 0.34929 0.36814 0.38563 0.38909 0.39976 0.42181 0.43334 0.45230 0.46611 0.47389 0.47615 0.48936 0.49513 0.50920 0.51943 0.53339 0.53596 0.54569 0.55725 0.56253 0.57589 0.58543 0.59586 0.59935 0.61242 0.61700 0.63171 0.64367 0.66481 0.67550 0.76915 0.91071 0.91412 0.93952 0.94536 0.95274 0.96640 0.96673 0.98208 0.99808 1.00116 1.01195 1.01691 1.02694 1.03079 1.03614 1.04613 1.06319 1.07924 1.09326 1.11232 1.11652 1.14071 1.17957 1.20830 1.23891 1.25157 1.26932 1.27246 1.28990 1.30661 1.31423 1.33039 1.34773 1.35044 1.35261 1.35679 1.37161 1.38359 1.38726 1.40031 1.41319 1.42327 1.43158 1.44285 1.45520 1.46161 1.47069 1.50085 1.51081 1.52238 1.52781 1.53650 1.55129 1.56003 1.57367 1.58917 1.62455 1.63705 1.64961 1.67362 1.68668 1.71044 1.71513 1.74345 1.76741 1.77794 1.79268 1.83524 1.84466 1.94197 1.99092 2.00197 2.02081 2.03424 2.08358 2.09633 2.14576 2.15039 2.16620 2.19788 2.23255 2.26140 2.28520 2.30195 2.34403 2.37216 2.38948 2.40468 2.43460 2.45632 2.46904 2.50804 2.50997 2.62302 2.62874 2.65784 2.67169 2.70367 2.72121 2.73874 2.76854 2.78833 2.84357 2.91915 3.05040 3.06481 3.08594 3.10145 3.11009 3.12154 3.12526 3.14354 3.15088 3.16857 3.17824 3.19600 3.20610 3.28309 3.28670 3.29002 3.30189 3.30351 3.32440 3.33253 3.49664 3.50004 3.65840 3.67075 3.69999 3.71689 3.72964 3.77695 3.79806 3.80650 3.82079 3.83809 3.84562 3.85328 3.86665 3.87747 3.88780 3.89506 3.90233 3.91133 3.91689 3.92175 3.96693 3.97397 4.08862 4.23205 4.25518 4.37369 4.64982 4.71268 4.94801 4.95728 4.97607 4.99159 5.00068 5.07373 5.16713 5.30905 5.32849 5.37477 5.37722 5.39878 5.43888 5.54359 5.63031 5.63102 5.64467 5.67322 5.67501 5.70310 5.75651 6.30964 6.35518 6.38373 6.39529 6.42936 6.47709 6.49961 6.63352 6.72305 14.56611 49.86350 49.86976 49.87527 49.88286 49.91121 49.94742 49.96119 66.83049 66.84357 66.85673 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 -0.611838 0.405469 0.470599 0.344559 -0.621786 0.276579 -0.842249 0.445141 0.341681 0.301023 -0.646390 0.388858 -0.647494 0.289665 0.318493 -0.677127 0.322549 0.423244 -0.650535 0.298635 0.313757 0.972597 -0.377585 -0.463939 -0.373906 -0.00000 -3.57335541e-01 -4.66891050e-01 3.49866610e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9083 -1.1867 0.8893 1.7390 -65.2921 -76.2237 -58.9568 4.0011 8.0085 -12.4231 1.5321 -9.3995 7.8674 4.0011 8.0085 -12.4231 -69.8086 0.0183 27.9149 9.2397 17.2089 5.4559 3.8576 -5.0895 8.1871 1.4679 -1118.7188 -1263.9985 -346.8029 44.7829 127.4300 8.4846 -87.7189 15.5027 -85.3838 -445.5284 -280.4556 -218.1664 20.5114 7.2031 -2.5947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0320376 7.462E-9 9.481E-6 -2.5007908,0.2616846,2.2391062,-12.4839969,-3.0464538,0.9921173 C01 [X(B1F3H14O7)] 0.2181577 -0.0262914 -0.6479187 -0.000003222 0.000007975 -0.000001677 0.000011133 -0.000010898 0.000000172 -0.000004348 -0.000001316 0.000002047 -0.000001523 0.000006084 -0.000001894 0.000000118 -0.000025579 0.000018674 0.000000789 0.000000000 -0.000001746 -0.000000442 0.000007263 0.000009584 0.000004247 0.000001973 0.000000239 0.000007524 0.000010720 -0.000010978 -0.000001561 -0.000000852 -0.000001702 -0.000010624 -0.000011369 -0.000006368 0.000000375 0.000018347 0.000004251 0.000006671 -0.000006783 0.000004591 -0.000002964 0.000005071 0.000001518 -0.000008792 -0.000000390 -0.000008109 0.000001961 0.000010315 -0.000007992 0.000001739 -0.000003776 0.000000756 0.000003738 0.000002541 0.000000466 0.000001349 -0.000007429 0.000003037 0.000005510 -0.000018793 0.000004172 -0.000001496 0.000001510 -0.000000855 -0.000020233 -0.000022768 -0.000003598 0.000011115 -0.000004780 0.000012801 -0.000004675 0.000041399 -0.000016284 0.000003610 0.000001538 -0.000001102 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:1.0002,1.8509,.5043;1.7987,1.2455,.7824;.9896,1.8541,-.5437;2.878,-.3289,.2534;1.0641,-1.1179,2.7361;.853,-2.0547,2.7964;-.9346,.3417,1.3405;.1768,1.3565,.8205;.2532,-.6914,2.4021;-1.6757,.7035,1.8376;2.8077,.1778,1.0814;2.3601,-.414,1.7274;-1.465,1.0209,-2.7281;-2.1478,1.557,-3.1406;-1.8887,.5452,-1.9903;1.0453,1.6887,-1.9992;1.5537,.8717,-2.1424;.1426,1.5125,-2.3559;2.1913,-.8791,-1.4909;1.3032,-1.1604,-1.2025;2.5404,-1.5794,-2.0511;-1.393,-.6999,.3867;-2.4193,-.1809,-.4423;-.2611,-.9973,-.4311;-1.8191,-1.8311,1.058; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-BF3/ CONF20 gas 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:1.0002,1.8509,.5043;1.7987,1.2455,.7824;.9896,1.8541,-.5437;2.878,-.3289,.2534;1.0641,-1.1179,2.7361;.853,-2.0547,2.7964;-.9346,.3417,1.3405;.1768,1.3565,.8205;.2532,-.6914,2.4021;-1.6757,.7035,1.8376;2.8077,.1778,1.0814;2.3601,-.414,1.7274;-1.465,1.0209,-2.7281;-2.1478,1.557,-3.1406;-1.8887,.5452,-1.9903;1.0453,1.6887,-1.9992;1.5537,.8717,-2.1424;.1426,1.5125,-2.3559;2.1913,-.8791,-1.4909;1.3032,-1.1604,-1.2025;2.5404,-1.5794,-2.0511;-1.393,-.6999,.3867;-2.4193,-.1809,-.4423;-.2611,-.9973,-.4311;-1.8191,-1.8311,1.058; Optimization 7H2O-BF3/ CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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/gas/CONF20/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 1 1 1 2 3 4 5 5 5 7 7 7 11 13 13 13 16 16 19 19 20 22 22 22 2 3 8 11 16 11 6 9 12 8 10 22 12 14 15 18 17 18 20 21 24 23 24 25 1.0399 1.0481 1.0111 1.4992 1.4659 0.9733 0.9622 0.9752 1.7867 1.5923 0.963 1.4849 0.9839 0.9611 0.9748 1.7218 0.9728 0.9865 0.9753 0.9623 1.7517 1.4177 1.4277 1.3827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 2 2 4 5 14 14 15 3 3 17 20 7 7 7 23 23 24 20 1 1 1 5 5 5 7 7 7 11 11 11 12 13 13 13 16 16 16 19 22 22 22 22 22 22 24 3 8 8 9 12 12 10 22 22 4 12 12 11 15 18 18 17 18 18 21 23 24 25 24 25 25 22 106.0765 104.8944 107.8213 105.3541 125.3173 103.7412 117.7958 116.9199 110.9551 104.4553 104.6604 106.1622 159.6665 106.7557 126.637 112.4273 105.1146 110.1395 105.9661 107.018 110.0133 105.6247 110.9251 108.3764 111.1166 110.6136 168.3998 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 1 1 13 19 1 1 1 13 19 2 3 8 18 20 2 3 8 18 20 11 16 7 16 24 11 16 7 16 24 9 4 12 5 1 9 4 12 5 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 174.3278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.1429 169.6416 169.6066 156.5389 171.6035 177.7135 183.2454 179.3999 177.773 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 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 8 8 8 10 10 10 2 4 14 14 15 15 21 7 23 25 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 7 7 7 7 7 7 11 11 13 13 13 13 19 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 9 12 12 22 22 22 22 22 22 12 12 16 16 16 16 24 24 24 24 10 22 10 22 4 12 4 12 17 18 17 18 12 11 11 23 24 25 23 24 25 5 5 3 17 3 17 22 20 20 20 134.8075 -85.9224 -114.999 24.2712 -19.6079 -129.3946 91.9394 -17.8473 20.1693 132.6913 -89.9257 22.5963 -133.1815 130.6162 10.1308 -84.9402 31.8201 151.7091 54.0405 170.8008 -69.3102 8.6411 -101.5078 103.1939 -146.6546 -29.4002 80.7513 167.2652 8.9196 126.7835 -111.174 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00062 0.00118 0.00162 0.00302 0.00353 0.00466 0.00532 0.00657 0.00817 0.01075 0.01129 0.01289 0.01423 0.01619 0.01816 0.01953 0.02097 0.02348 0.02444 0.02700 0.03126 0.03164 0.03264 0.03424 0.03876 0.04113 0.04854 0.05126 0.05487 0.05877 0.06148 0.06449 0.07398 0.08294 0.08762 0.09542 0.10461 0.10815 0.11689 0.13139 0.13701 0.15011 0.15758 0.17274 0.18434 0.23308 0.27197 0.27624 0.30349 0.32641 0.34544 0.39577 0.40879 0.45470 0.46904 0.46958 0.47402 0.47912 0.48589 0.50677 0.53541 0.54051 0.54062 0.54399 0.59103 1.19081 1.80069 2.86771 Angle between quadratic step and forces= 85.39 degrees. 1 2 3 0.00567175 0.00055561 0.00000032 0.00008936 0.00000042 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 1.96516 1.98058 1.91078 2.83313 2.77023 1.83922 1.81837 1.84292 3.37632 3.00893 1.81973 2.80605 1.85926 1.81625 1.84207 3.25375 1.83841 1.86424 1.84296 1.81845 3.31029 2.67914 2.69795 2.61299 1.85138 1.83075 1.88184 1.83878 2.18720 1.81063 2.05592 2.04064 1.93653 1.82309 1.82667 1.85288 2.78671 1.86324 2.21023 1.96223 1.83460 1.92230 1.84946 1.86782 1.92009 1.84350 1.93601 1.89153 1.93935 1.93057 2.93913 3.04259 3.02191 2.96081 2.96019 2.73212 2.99505 3.10169 3.19824 3.13112 3.10272 2.35283 -1.49963 -2.00711 0.42361 -0.34222 -2.25836 1.60465 -0.31149 0.35202 2.31590 -1.56950 0.39438 -2.32446 2.27968 0.17682 -1.48249 0.55537 2.64782 0.94319 2.98104 -1.20969 0.15082 -1.77164 1.80107 -2.55961 -0.51313 1.40938 2.91933 0.15568 2.21279 -1.94035 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00004 -0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00020 -0.00011 -0.00016 -0.00067 0.00057 0.00004 0.00004 -0.00004 0.00043 0.00087 -0.00003 -0.00007 0.00001 0.00002 -0.00011 0.00117 -0.00009 -0.00003 -0.00009 -0.00001 0.00122 -0.00037 0.00017 0.00021 -0.00002 -0.00021 -0.00034 -0.00065 -0.00106 -0.00115 0.00125 -0.00153 0.00029 0.00014 0.00063 -0.00004 0.00100 -0.00022 -0.00114 0.00180 0.00019 -0.00151 0.00014 0.00019 0.00006 -0.00004 0.00014 -0.00038 0.00048 -0.00030 0.00174 0.00007 0.00066 -0.00045 0.00185 -0.00556 0.00037 -0.00022 0.00060 0.00238 -0.00544 0.00151 0.00152 0.00110 0.00111 0.00239 0.00215 0.00202 0.00178 -0.00216 -0.00248 -0.00190 -0.00222 0.00234 -0.01015 -0.00738 -0.00985 -0.01028 -0.01060 -0.00926 -0.00969 -0.01000 0.00269 0.00229 -0.00270 -0.00233 -0.00290 -0.00253 -0.04087 0.08877 0.08864 0.08880 0.00020 -0.00011 -0.00016 -0.00067 0.00057 0.00004 0.00004 -0.00004 0.00043 0.00087 -0.00003 -0.00007 0.00001 0.00002 -0.00011 0.00117 -0.00009 -0.00003 -0.00009 -0.00001 0.00122 -0.00037 0.00017 0.00021 -0.00002 -0.00021 -0.00034 -0.00065 -0.00106 -0.00115 0.00125 -0.00153 0.00029 0.00014 0.00063 -0.00004 0.00100 -0.00022 -0.00114 0.00180 0.00019 -0.00151 0.00014 0.00019 0.00006 -0.00004 0.00014 -0.00038 0.00048 -0.00030 0.00174 0.00007 0.00066 -0.00045 0.00185 -0.00556 0.00037 -0.00022 0.00060 0.00238 -0.00544 0.00151 0.00152 0.00110 0.00111 0.00239 0.00215 0.00202 0.00178 -0.00216 -0.00248 -0.00190 -0.00222 0.00234 -0.01014 -0.00738 -0.00985 -0.01028 -0.01060 -0.00926 -0.00969 -0.01000 0.00269 0.00229 -0.00270 -0.00233 -0.00290 -0.00253 -0.04087 0.08877 0.08864 0.08880 1.96536 1.98046 1.91062 2.83246 2.77079 1.83926 1.81841 1.84287 3.37675 3.00980 1.81969 2.80598 1.85928 1.81627 1.84196 3.25492 1.83832 1.86421 1.84287 1.81844 3.31150 2.67877 2.69811 2.61320 1.85137 1.83054 1.88150 1.83813 2.18614 1.80947 2.05718 2.03910 1.93682 1.82323 1.82729 1.85284 2.78770 1.86302 2.20910 1.96403 1.83479 1.92078 1.84959 1.86801 1.92016 1.84346 1.93614 1.89115 1.93983 1.93027 2.94087 3.04266 3.02257 2.96035 2.96204 2.72656 2.99542 3.10146 3.19883 3.13350 3.09728 2.35434 -1.49811 -2.00601 0.42472 -0.33983 -2.25621 1.60666 -0.30972 0.34986 2.31342 -1.57140 0.39216 -2.32211 2.26954 0.16943 -1.49234 0.54508 2.63723 0.93393 2.97135 -1.21969 0.15351 -1.76935 1.79838 -2.56194 -0.51603 1.40684 2.87846 0.24445 2.30143 -1.85156 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000011 0.025835 0.005648 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.089307e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 825.5647603570 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) -0.0272267155 0.000000 1.039916 0.000000 1.048077 1.668390 0.000000 2.888000 1.980767 2.994482 0.000000 3.714601 3.153106 4.426670 3.174363 0.000000 4.530887 3.980222 5.143369 3.680550 0.962238 0.000000 2.592328 2.932462 3.088757 4.020915 2.841297 3.325353 0.000000 1.011141 1.626155 1.664195 3.233995 3.252542 3.999682 1.592258 0.000000 3.259229 2.960339 3.962296 3.411487 0.975229 1.540754 1.898713 2.588596 0.000000 3.202269 3.671360 3.754831 4.930755 3.410500 3.862833 0.962958 2.211917 2.446441 0.000000 2.529756 1.499228 2.959195 0.973276 2.730729 3.427308 3.754916 2.894726 3.004250 4.577111 0.000000 2.911208 1.990566 3.490105 1.564733 1.786673 2.471004 3.402321 2.953623 2.229584 4.189119 0.983880 0.000000 4.149040 4.798506 3.389864 5.438089 6.389676 6.734421 4.158867 3.924396 5.674762 4.581599 5.786163 6.044987 0.000000 4.825053 5.573255 4.083541 6.350899 7.211537 7.569459 4.798833 4.597185 6.445233 5.072849 6.654674 6.921203 0.961116 0.000000 4.034010 4.666342 3.477157 5.340350 5.815763 6.098223 3.470686 3.581182 5.040783 3.837078 5.623766 5.726535 0.974784 1.553749 0.000000 2.509180 2.915675 1.465941 3.536004 5.504546 6.086705 4.109534 2.969126 5.065936 4.805837 3.857351 4.476357 2.697981 3.393526 3.149002 0.000000 2.875780 2.958688 1.959375 2.989082 5.291227 5.783267 4.313113 3.302976 4.978610 5.128137 3.528003 4.156744 3.078627 3.894485 3.461184 0.972847 0.000000 3.005070 3.558439 2.029296 4.204942 5.804833 6.306807 4.024204 3.180391 5.244767 4.641760 4.549680 5.030129 1.721809 2.421451 2.279360 0.986513 1.564487 0.000000 3.585062 3.136247 3.132425 1.953673 4.381219 4.642674 4.390785 3.794610 4.352847 5.342116 2.848480 3.256150 4.302255 5.242509 4.350240 2.857494 1.973884 3.265837 0.000000 3.474544 3.158063 3.101542 2.300218 3.946034 4.122340 3.705501 3.419903 3.783576 4.646530 3.044749 3.202869 3.840323 4.800967 3.703710 2.969559 2.252836 3.133967 0.975252 0.000000 4.546309 4.069218 4.057852 2.643529 5.030836 5.154766 5.221996 4.738355 5.084368 6.173291 3.601600 3.958243 4.823157 5.744802 4.912664 3.594168 2.643765 3.924603 0.962281 1.557700 0.000000 3.499647 3.758720 3.614648 4.289142 3.425147 3.561802 1.484896 2.623183 2.602268 2.038373 4.347307 3.995566 3.559242 4.254999 2.728713 4.164524 4.189126 3.843748 4.050265 3.163315 4.710354 0.000000 4.088664 4.618027 3.971490 5.344878 4.807735 4.970733 2.378207 3.270779 3.936167 2.556017 5.456440 5.254007 2.753175 3.221005 1.790253 4.233596 4.447825 3.618406 4.779680 3.923550 5.398410 1.417741 0.000000 3.252351 3.278015 3.115708 3.281671 3.435386 3.574387 2.320601 2.701566 2.895719 3.168779 3.617508 3.445283 3.286099 4.174332 2.731145 3.373439 3.116861 3.188544 2.674243 1.751730 3.288091 1.427693 2.307493 0.000000 4.670355 4.757133 4.902649 4.996740 3.411410 3.195623 2.362936 3.768401 2.720304 2.655742 5.044233 4.463389 4.753327 5.405163 3.865719 5.471835 5.378063 5.165564 4.846358 3.912615 5.360538 1.382733 2.309641 2.310907 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:.475,-1.2268,-1.7146;1.3179,-1.4773,-1.1595;-.3306,-1.7156,-1.2557;1.9644,-1.9396,.6548;2.9845,.974,-.0846;3.1486,1.5452,.6722;.3561,1.2926,-1.1155;.3558,-.2329,-1.5719;2.1381,1.2798,-.4602;.2011,1.9629,-1.7893;2.4219,-1.6968,-.1692;2.8022,-.8021,-.0179;-3.2347,-.4899,-.0088;-4.0934,-.3658,-.4223;-2.8004,.3827,.0044;-1.3634,-2.3812,-.4561;-.9585,-2.5184,.4178;-2.125,-1.7715,-.3096;.371,-2.0051,1.7834;.1369,-1.0594,1.7394;.3333,-2.2618,2.7101;-.3719,1.6199,.1366;-1.7473,1.8231,-.1408;-.246,.4657,.9675;.1806,2.7268,.7541; 0.7132007 0.6865777 0.4584594 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= 1.33D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032037621157 -860.032037621 1 8.574110566842e+02 -3.691245416165e+03 1.148264788218e+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 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= 3.56D+01 1.26D+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= 2.19D+00 1.95D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.51D-02 1.70D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.44D-04 1.09D-03. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 2.95D-07 3.80D-05. 54 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 3.78D-10 1.60D-06. 5 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 3.54D-13 7.72D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 3.61D-16 1.83D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 435 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.796 1.327 77.001 1.793 -2.269 68.716 90.204 0.779 90.604 3.087 -2.778 86.348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4100.500S Mon Apr 24 21:39:58 2023 -24.65456 -24.64862 -24.63437 -19.18930 -19.16888 -19.14921 -19.14666 -19.14660 -19.14559 -19.14133 -6.86354 -1.20382 -1.16357 -1.15476 -1.09718 -1.05826 -1.04364 -1.03796 -1.03329 -1.02839 -1.02181 -0.60238 -0.59626 -0.58539 -0.57674 -0.56391 -0.56209 -0.55888 -0.54920 -0.53179 -0.50503 -0.50358 -0.46370 -0.44775 -0.44098 -0.43265 -0.42692 -0.41967 -0.41472 -0.40855 -0.40019 -0.39219 -0.39132 -0.37195 -0.37083 -0.36316 -0.34780 -0.34663 -0.34256 -0.34001 -0.33336 -0.02245 -0.00003 0.00681 0.03210 0.04158 0.06858 0.07389 0.07589 0.09421 0.09810 0.10164 0.11428 0.12921 0.13123 0.13728 0.14211 0.14868 0.15365 0.15668 0.16622 0.17533 0.17954 0.18306 0.19361 0.20102 0.21545 0.21653 0.21841 0.21989 0.22518 0.22948 0.24034 0.24239 0.25187 0.25775 0.25951 0.26535 0.26926 0.27390 0.27774 0.29030 0.29325 0.29462 0.30962 0.31124 0.31766 0.32889 0.33767 0.34537 0.34929 0.36814 0.38563 0.38909 0.39976 0.42181 0.43334 0.45230 0.46611 0.47389 0.47615 0.48936 0.49513 0.50920 0.51943 0.53339 0.53596 0.54569 0.55725 0.56253 0.57589 0.58543 0.59586 0.59935 0.61242 0.61700 0.63171 0.64367 0.66481 0.67550 0.76915 0.91071 0.91412 0.93952 0.94536 0.95274 0.96640 0.96673 0.98208 0.99808 1.00116 1.01195 1.01691 1.02694 1.03079 1.03614 1.04613 1.06319 1.07924 1.09326 1.11232 1.11652 1.14071 1.17957 1.20830 1.23891 1.25157 1.26932 1.27246 1.28990 1.30661 1.31423 1.33039 1.34773 1.35044 1.35261 1.35679 1.37161 1.38359 1.38726 1.40031 1.41319 1.42327 1.43158 1.44285 1.45520 1.46161 1.47069 1.50085 1.51081 1.52238 1.52781 1.53650 1.55129 1.56003 1.57367 1.58917 1.62455 1.63705 1.64961 1.67362 1.68668 1.71044 1.71513 1.74345 1.76741 1.77794 1.79268 1.83524 1.84466 1.94197 1.99092 2.00197 2.02081 2.03424 2.08358 2.09633 2.14576 2.15039 2.16620 2.19788 2.23255 2.26140 2.28520 2.30195 2.34403 2.37216 2.38948 2.40468 2.43460 2.45632 2.46904 2.50804 2.50997 2.62302 2.62874 2.65784 2.67169 2.70367 2.72121 2.73874 2.76854 2.78833 2.84357 2.91915 3.05040 3.06481 3.08594 3.10145 3.11009 3.12154 3.12526 3.14354 3.15088 3.16857 3.17824 3.19600 3.20610 3.28309 3.28670 3.29002 3.30189 3.30351 3.32440 3.33253 3.49664 3.50004 3.65840 3.67075 3.69999 3.71689 3.72964 3.77695 3.79806 3.80650 3.82079 3.83809 3.84562 3.85328 3.86665 3.87747 3.88780 3.89506 3.90233 3.91133 3.91689 3.92175 3.96693 3.97397 4.08862 4.23205 4.25518 4.37369 4.64982 4.71268 4.94801 4.95728 4.97607 4.99159 5.00068 5.07373 5.16713 5.30905 5.32849 5.37477 5.37722 5.39878 5.43888 5.54359 5.63031 5.63102 5.64467 5.67322 5.67501 5.70310 5.75651 6.30964 6.35518 6.38373 6.39529 6.42936 6.47709 6.49961 6.63352 6.72305 14.56611 49.86350 49.86976 49.87527 49.88286 49.91121 49.94742 49.96119 66.83049 66.84357 66.85673 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 -0.611839 0.405469 0.470599 0.344559 -0.621786 0.276579 -0.842249 0.445141 0.341681 0.301023 -0.646390 0.388858 -0.647494 0.289665 0.318493 -0.677127 0.322549 0.423244 -0.650535 0.298635 0.313757 0.972597 -0.377585 -0.463939 -0.373906 -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 0.709370 -0.003526 -0.541225 0.087027 -0.039336 0.068666 -0.038143 0.972597 -0.377585 -0.463939 -0.373906 -0.00000 -3.57335140e-01 -4.66891378e-01 3.49866642e-01 7.97955265e+01 1.32739058e+00 7.70011894e+01 1.79263547e+00 -2.26850139e+00 6.87155580e+01 -4.5973 -0.0006 -0.0005 -0.0004 2.8170 4.1189 27.7344 43.2165 43.6557 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 27.7226 43.2123 43.6543 61.4323 73.6423 90.7172 98.1675 122.6261 152.8036 159.0261 171.7943 187.0648 196.9448 208.2487 229.5352 251.3254 254.8120 260.4622 316.6145 333.6899 357.3554 365.5716 371.7616 394.6985 396.5405 413.5732 432.5329 498.4765 504.9147 521.8833 538.2465 604.5003 618.2077 661.6053 705.1534 746.6712 747.3242 776.9545 814.2315 859.4792 937.7737 964.7928 982.2280 993.4420 1103.9380 1109.8473 1170.6052 1435.3147 1619.4010 1646.8846 1648.4998 1686.2799 1704.0028 1788.8873 1853.7305 2295.7375 2543.8498 2998.8190 3409.6028 3463.3724 3616.2056 3624.8606 3642.0951 3664.6203 3697.7609 3856.5236 3879.8712 3881.7496 3894.5774 9.3482 5.4338 9.5427 5.2258 7.8546 6.8237 7.1605 6.8761 5.1049 5.4608 6.0665 3.0505 1.9883 2.3266 5.3070 2.8339 4.9447 1.6777 2.5910 2.1701 1.6439 1.0932 3.2481 2.9150 1.6629 1.1662 1.6753 7.2716 6.1153 1.9598 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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 -860.0320376 4.484E-9 9.478E-6 0.1907474 0.2105445 -859.8214931 -859.820549 -859.8892319 -2.5007914,0.261684,2.2391074,-12.4839969,-3.0464537,0.992118 C01 [X(B1F3H14O7)] 0.2181582 -0.0262914 -0.6479185 -1.0202288 0.0792362 -0.0093342 0.085478 -0.7493483 0.1759971 -0.011294 0.1951306 -1.136983 0.8567873 -0.4754974 0.2667106 -0.4896818 0.7199782 -0.1914964 0.2268586 -0.1528218 0.3395975 0.2394988 0.0058396 -0.0024368 0.0125981 0.3070385 0.0328564 0.0332719 -0.0372585 1.4695123 0.3545011 -0.0100067 0.0381873 -0.0009424 0.2614447 0.0839562 0.0488057 0.1026835 0.5469073 -0.6884671 0.0923359 0.0320096 0.0889653 -0.5690274 0.1622963 0.0322598 0.1602924 -0.7973456 0.2479127 -0.0830459 0.0170959 -0.0365075 0.2447866 -0.0208822 0.0025618 -0.0403531 0.3548156 -0.8610981 -0.1972216 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0.000018667 0.000000784 -0.000000032 -0.000001747 -0.000000419 0.000007260 0.000009575 0.000004199 0.000001945 0.000000254 0.000007532 0.000010722 -0.000010972 -0.000001563 -0.000000857 -0.000001705 -0.000010686 -0.000011401 -0.000006385 0.000000406 0.000018370 0.000004233 0.000006678 -0.000006797 0.000004587 -0.000002974 0.000005080 0.000001512 -0.000008789 -0.000000386 -0.000008101 0.000001980 0.000010280 -0.000007974 0.000001729 -0.000003748 0.000000758 0.000003731 0.000002544 0.000000462 0.000001314 -0.000007422 0.000003052 0.000005541 -0.000018793 0.000004160 -0.000001495 0.000001500 -0.000000860 -0.000020149 -0.000022748 -0.000003595 0.000011056 -0.000004756 0.000012767 -0.000004682 0.000041411 -0.000016268 0.000003589 0.000001498 -0.000001076 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:1.0002,1.8509,.5043;1.7987,1.2455,.7824;.9896,1.8541,-.5437;2.878,-.3289,.2534;1.0641,-1.1179,2.7361;.853,-2.0547,2.7964;-.9346,.3417,1.3405;.1768,1.3565,.8205;.2532,-.6914,2.4021;-1.6757,.7035,1.8376;2.8077,.1778,1.0814;2.3601,-.414,1.7274;-1.465,1.0209,-2.7281;-2.1478,1.557,-3.1406;-1.8887,.5452,-1.9903;1.0453,1.6887,-1.9992;1.5537,.8717,-2.1424;.1426,1.5125,-2.3559;2.1913,-.8791,-1.4909;1.3032,-1.1604,-1.2025;2.5404,-1.5794,-2.0511;-1.393,-.6999,.3867;-2.4193,-.1809,-.4423;-.2611,-.9973,-.4311;-1.8191,-1.8311,1.058; Gaussian 16 24-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 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:1.0002,1.8509,.5043;1.7987,1.2455,.7824;.9896,1.8541,-.5437;2.878,-.3289,.2534;1.0641,-1.1179,2.7361;.853,-2.0547,2.7964;-.9346,.3417,1.3405;.1768,1.3565,.8205;.2532,-.6914,2.4021;-1.6757,.7035,1.8376;2.8077,.1778,1.0814;2.3601,-.414,1.7274;-1.465,1.0209,-2.7281;-2.1478,1.557,-3.1406;-1.8887,.5452,-1.9903;1.0453,1.6887,-1.9992;1.5537,.8717,-2.1424;.1426,1.5125,-2.3559;2.1913,-.8791,-1.4909;1.3032,-1.1604,-1.2025;2.5404,-1.5794,-2.0511;-1.393,-.6999,.3867;-2.4193,-.1809,-.4423;-.2611,-.9973,-.4311;-1.8191,-1.8311,1.058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-BF3/ CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 825.5647603570 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) -0.0272267155 0.000000 1.039916 0.000000 1.048077 1.668390 0.000000 2.888000 1.980767 2.994482 0.000000 3.714601 3.153106 4.426670 3.174363 0.000000 4.530887 3.980222 5.143369 3.680550 0.962238 0.000000 2.592328 2.932462 3.088757 4.020915 2.841297 3.325353 0.000000 1.011141 1.626155 1.664195 3.233995 3.252542 3.999682 1.592258 0.000000 3.259229 2.960339 3.962296 3.411487 0.975229 1.540754 1.898713 2.588596 0.000000 3.202269 3.671360 3.754831 4.930755 3.410500 3.862833 0.962958 2.211917 2.446441 0.000000 2.529756 1.499228 2.959195 0.973276 2.730729 3.427308 3.754916 2.894726 3.004250 4.577111 0.000000 2.911208 1.990566 3.490105 1.564733 1.786673 2.471004 3.402321 2.953623 2.229584 4.189119 0.983880 0.000000 4.149040 4.798506 3.389864 5.438089 6.389676 6.734421 4.158867 3.924396 5.674762 4.581599 5.786163 6.044987 0.000000 4.825053 5.573255 4.083541 6.350899 7.211537 7.569459 4.798833 4.597185 6.445233 5.072849 6.654674 6.921203 0.961116 0.000000 4.034010 4.666342 3.477157 5.340350 5.815763 6.098223 3.470686 3.581182 5.040783 3.837078 5.623766 5.726535 0.974784 1.553749 0.000000 2.509180 2.915675 1.465941 3.536004 5.504546 6.086705 4.109534 2.969126 5.065936 4.805837 3.857351 4.476357 2.697981 3.393526 3.149002 0.000000 2.875780 2.958688 1.959375 2.989082 5.291227 5.783267 4.313113 3.302976 4.978610 5.128137 3.528003 4.156744 3.078627 3.894485 3.461184 0.972847 0.000000 3.005070 3.558439 2.029296 4.204942 5.804833 6.306807 4.024204 3.180391 5.244767 4.641760 4.549680 5.030129 1.721809 2.421451 2.279360 0.986513 1.564487 0.000000 3.585062 3.136247 3.132425 1.953673 4.381219 4.642674 4.390785 3.794610 4.352847 5.342116 2.848480 3.256150 4.302255 5.242509 4.350240 2.857494 1.973884 3.265837 0.000000 3.474544 3.158063 3.101542 2.300218 3.946034 4.122340 3.705501 3.419903 3.783576 4.646530 3.044749 3.202869 3.840323 4.800967 3.703710 2.969559 2.252836 3.133967 0.975252 0.000000 4.546309 4.069218 4.057852 2.643529 5.030836 5.154766 5.221996 4.738355 5.084368 6.173291 3.601600 3.958243 4.823157 5.744802 4.912664 3.594168 2.643765 3.924603 0.962281 1.557700 0.000000 3.499647 3.758720 3.614648 4.289142 3.425147 3.561802 1.484896 2.623183 2.602268 2.038373 4.347307 3.995566 3.559242 4.254999 2.728713 4.164524 4.189126 3.843748 4.050265 3.163315 4.710354 0.000000 4.088664 4.618027 3.971490 5.344878 4.807735 4.970733 2.378207 3.270779 3.936167 2.556017 5.456440 5.254007 2.753175 3.221005 1.790253 4.233596 4.447825 3.618406 4.779680 3.923550 5.398410 1.417741 0.000000 3.252351 3.278015 3.115708 3.281671 3.435386 3.574387 2.320601 2.701566 2.895719 3.168779 3.617508 3.445283 3.286099 4.174332 2.731145 3.373439 3.116861 3.188544 2.674243 1.751730 3.288091 1.427693 2.307493 0.000000 4.670355 4.757133 4.902649 4.996740 3.411410 3.195623 2.362936 3.768401 2.720304 2.655742 5.044233 4.463389 4.753327 5.405163 3.865719 5.471835 5.378063 5.165564 4.846358 3.912615 5.360538 1.382733 2.309641 2.310907 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:.475,-1.2268,-1.7146;1.3179,-1.4773,-1.1595;-.3306,-1.7156,-1.2557;1.9644,-1.9396,.6548;2.9845,.974,-.0846;3.1486,1.5452,.6722;.3561,1.2926,-1.1155;.3558,-.2329,-1.5719;2.1381,1.2798,-.4602;.2011,1.9629,-1.7893;2.4219,-1.6968,-.1692;2.8022,-.8021,-.0179;-3.2347,-.4899,-.0088;-4.0934,-.3658,-.4223;-2.8004,.3827,.0044;-1.3634,-2.3812,-.4561;-.9585,-2.5184,.4178;-2.125,-1.7715,-.3096;.371,-2.0051,1.7834;.1369,-1.0594,1.7394;.3333,-2.2618,2.7101;-.3719,1.6199,.1366;-1.7473,1.8231,-.1408;-.246,.4657,.9675;.1806,2.7268,.7541; 0.7132007 0.6865777 0.4584594 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= 1.33D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032037621179 -860.032037621 1 8.574110502499e+02 -3.691245412971e+03 1.148264791459e+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. PT47.500S Mon Apr 24 21:40:04 2023 -24.65456 -24.64862 -24.63437 -19.18930 -19.16888 -19.14921 -19.14666 -19.14660 -19.14559 -19.14133 -6.86354 -1.20382 -1.16357 -1.15476 -1.09718 -1.05826 -1.04364 -1.03796 -1.03329 -1.02839 -1.02181 -0.60238 -0.59626 -0.58539 -0.57674 -0.56391 -0.56209 -0.55888 -0.54920 -0.53179 -0.50503 -0.50358 -0.46370 -0.44775 -0.44098 -0.43265 -0.42692 -0.41967 -0.41472 -0.40855 -0.40019 -0.39219 -0.39132 -0.37195 -0.37083 -0.36316 -0.34780 -0.34663 -0.34256 -0.34001 -0.33336 -0.02245 -0.00003 0.00681 0.03210 0.04158 0.06858 0.07389 0.07589 0.09421 0.09810 0.10164 0.11428 0.12921 0.13123 0.13728 0.14211 0.14868 0.15365 0.15668 0.16622 0.17533 0.17954 0.18306 0.19361 0.20102 0.21545 0.21653 0.21841 0.21989 0.22518 0.22948 0.24034 0.24239 0.25187 0.25775 0.25951 0.26535 0.26926 0.27390 0.27774 0.29030 0.29325 0.29462 0.30962 0.31124 0.31766 0.32889 0.33767 0.34537 0.34929 0.36814 0.38563 0.38909 0.39976 0.42181 0.43334 0.45230 0.46611 0.47389 0.47615 0.48936 0.49513 0.50920 0.51943 0.53339 0.53596 0.54569 0.55725 0.56253 0.57589 0.58543 0.59586 0.59935 0.61242 0.61700 0.63171 0.64367 0.66481 0.67550 0.76915 0.91071 0.91412 0.93952 0.94536 0.95274 0.96640 0.96673 0.98208 0.99808 1.00116 1.01195 1.01691 1.02694 1.03079 1.03614 1.04613 1.06319 1.07924 1.09326 1.11232 1.11652 1.14071 1.17957 1.20830 1.23891 1.25157 1.26932 1.27246 1.28990 1.30661 1.31423 1.33039 1.34773 1.35044 1.35261 1.35679 1.37161 1.38359 1.38726 1.40031 1.41319 1.42327 1.43158 1.44285 1.45520 1.46161 1.47069 1.50085 1.51081 1.52238 1.52781 1.53650 1.55129 1.56003 1.57367 1.58917 1.62455 1.63705 1.64961 1.67362 1.68668 1.71044 1.71513 1.74345 1.76741 1.77794 1.79268 1.83524 1.84466 1.94197 1.99092 2.00197 2.02081 2.03424 2.08358 2.09633 2.14576 2.15039 2.16620 2.19788 2.23255 2.26140 2.28520 2.30195 2.34403 2.37216 2.38948 2.40468 2.43460 2.45632 2.46904 2.50804 2.50997 2.62302 2.62874 2.65784 2.67169 2.70367 2.72121 2.73874 2.76854 2.78833 2.84357 2.91915 3.05040 3.06481 3.08594 3.10145 3.11009 3.12154 3.12526 3.14354 3.15088 3.16857 3.17824 3.19600 3.20610 3.28309 3.28670 3.29002 3.30189 3.30351 3.32440 3.33253 3.49664 3.50004 3.65840 3.67075 3.69999 3.71689 3.72964 3.77695 3.79806 3.80650 3.82079 3.83809 3.84562 3.85328 3.86665 3.87747 3.88781 3.89506 3.90233 3.91133 3.91689 3.92175 3.96693 3.97397 4.08862 4.23205 4.25518 4.37369 4.64982 4.71268 4.94801 4.95728 4.97607 4.99159 5.00068 5.07373 5.16713 5.30905 5.32849 5.37477 5.37722 5.39878 5.43888 5.54359 5.63031 5.63102 5.64467 5.67322 5.67501 5.70310 5.75651 6.30964 6.35518 6.38373 6.39529 6.42936 6.47709 6.49961 6.63352 6.72305 14.56611 49.86350 49.86976 49.87527 49.88286 49.91121 49.94742 49.96119 66.83049 66.84357 66.85673 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 -0.611838 0.405469 0.470599 0.344559 -0.621786 0.276579 -0.842249 0.445141 0.341681 0.301024 -0.646390 0.388858 -0.647494 0.289665 0.318493 -0.677127 0.322549 0.423244 -0.650535 0.298635 0.313757 0.972597 -0.377585 -0.463939 -0.373906 0.00000 -0.9083 -1.1867 0.8893 1.7390 -65.2921 -76.2237 -58.9568 4.0011 8.0085 -12.4231 1.5321 -9.3995 7.8674 4.0011 8.0085 -12.4231 -69.8086 0.0183 27.9149 9.2397 17.2089 5.4559 3.8576 -5.0895 8.1871 1.4679 -1118.7188 -1263.9985 -346.8029 44.7829 127.4300 8.4846 -87.7189 15.5027 -85.3838 -445.5284 -280.4556 -218.1664 20.5114 7.2031 -2.5947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 24-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0320376 RMSD=4.569e-09 Dipole=0.2181575,-0.0262913,-0.6479184 Quadrupole=-2.5007909,0.2616851,2.2391058,-12.4839959,-3.0464538,0.9921177 PG=C01 [X(B1F3H14O7)] 0 1.0001578502 1.8508735335 0.5042941834 0 1.7986812834 1.2455087468 0.782355827 0 0.9896110142 1.8541484012 -0.5437244308 0 2.878005888 -0.3288657787 0.2533556458 0 1.0641138362 -1.1178541976 2.7360709933 0 0.8529553387 -2.0546966299 2.7964095984 0 -0.9346289867 0.3417246418 1.3404978311 0 0.1767647353 1.3564689661 0.8205123771 0 0.2531694041 -0.6913574935 2.402093887 0 -1.6757373248 0.7035485554 1.8376192602 0 2.8077466455 0.1777775506 1.0813907835 0 2.3600506531 -0.4140313785 1.7274178756 0 -1.4650208772 1.0208519764 -2.7281189987 0 -2.1477866685 1.5569852404 -3.1405944722 0 -1.8887062442 0.5451720041 -1.9902692067 0 1.0453256031 1.6886723008 -1.9992305271 0 1.5536859424 0.8716593585 -2.1423748759 0 0.1425506795 1.5125492867 -2.3558619251 0 2.1913198943 -0.8791273583 -1.490924686 0 1.3031605135 -1.1603632209 -1.2024867164 0 2.5403852985 -1.5793778801 -2.0510916742 0 -1.3929751183 -0.6999321637 0.3866702591 0 -2.4193425448 -0.1809142449 -0.4422926341 0 -0.261114334 -0.9972796212 -0.4311215324 0 -1.8191311776 -1.8311377007 1.0580241272 Gaussian 16 24-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 geom=checkguess=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:1.0002,1.8509,.5043;1.7987,1.2455,.7824;.9896,1.8541,-.5437;2.878,-.3289,.2534;1.0641,-1.1179,2.7361;.853,-2.0547,2.7964;-.9346,.3417,1.3405;.1768,1.3565,.8205;.2532,-.6914,2.4021;-1.6757,.7035,1.8376;2.8077,.1778,1.0814;2.3601,-.414,1.7274;-1.465,1.0209,-2.7281;-2.1478,1.557,-3.1406;-1.8887,.5452,-1.9903;1.0453,1.6887,-1.9992;1.5537,.8717,-2.1424;.1426,1.5125,-2.3559;2.1913,-.8791,-1.4909;1.3032,-1.1604,-1.2025;2.5404,-1.5794,-2.0511;-1.393,-.6999,.3867;-2.4193,-.1809,-.4423;-.2611,-.9973,-.4311;-1.8191,-1.8311,1.058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-BF3/ CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 825.5647603570 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) -0.0272267155 0.000000 1.039916 0.000000 1.048077 1.668390 0.000000 2.888000 1.980767 2.994482 0.000000 3.714601 3.153106 4.426670 3.174363 0.000000 4.530887 3.980222 5.143369 3.680550 0.962238 0.000000 2.592328 2.932462 3.088757 4.020915 2.841297 3.325353 0.000000 1.011141 1.626155 1.664195 3.233995 3.252542 3.999682 1.592258 0.000000 3.259229 2.960339 3.962296 3.411487 0.975229 1.540754 1.898713 2.588596 0.000000 3.202269 3.671360 3.754831 4.930755 3.410500 3.862833 0.962958 2.211917 2.446441 0.000000 2.529756 1.499228 2.959195 0.973276 2.730729 3.427308 3.754916 2.894726 3.004250 4.577111 0.000000 2.911208 1.990566 3.490105 1.564733 1.786673 2.471004 3.402321 2.953623 2.229584 4.189119 0.983880 0.000000 4.149040 4.798506 3.389864 5.438089 6.389676 6.734421 4.158867 3.924396 5.674762 4.581599 5.786163 6.044987 0.000000 4.825053 5.573255 4.083541 6.350899 7.211537 7.569459 4.798833 4.597185 6.445233 5.072849 6.654674 6.921203 0.961116 0.000000 4.034010 4.666342 3.477157 5.340350 5.815763 6.098223 3.470686 3.581182 5.040783 3.837078 5.623766 5.726535 0.974784 1.553749 0.000000 2.509180 2.915675 1.465941 3.536004 5.504546 6.086705 4.109534 2.969126 5.065936 4.805837 3.857351 4.476357 2.697981 3.393526 3.149002 0.000000 2.875780 2.958688 1.959375 2.989082 5.291227 5.783267 4.313113 3.302976 4.978610 5.128137 3.528003 4.156744 3.078627 3.894485 3.461184 0.972847 0.000000 3.005070 3.558439 2.029296 4.204942 5.804833 6.306807 4.024204 3.180391 5.244767 4.641760 4.549680 5.030129 1.721809 2.421451 2.279360 0.986513 1.564487 0.000000 3.585062 3.136247 3.132425 1.953673 4.381219 4.642674 4.390785 3.794610 4.352847 5.342116 2.848480 3.256150 4.302255 5.242509 4.350240 2.857494 1.973884 3.265837 0.000000 3.474544 3.158063 3.101542 2.300218 3.946034 4.122340 3.705501 3.419903 3.783576 4.646530 3.044749 3.202869 3.840323 4.800967 3.703710 2.969559 2.252836 3.133967 0.975252 0.000000 4.546309 4.069218 4.057852 2.643529 5.030836 5.154766 5.221996 4.738355 5.084368 6.173291 3.601600 3.958243 4.823157 5.744802 4.912664 3.594168 2.643765 3.924603 0.962281 1.557700 0.000000 3.499647 3.758720 3.614648 4.289142 3.425147 3.561802 1.484896 2.623183 2.602268 2.038373 4.347307 3.995566 3.559242 4.254999 2.728713 4.164524 4.189126 3.843748 4.050265 3.163315 4.710354 0.000000 4.088664 4.618027 3.971490 5.344878 4.807735 4.970733 2.378207 3.270779 3.936167 2.556017 5.456440 5.254007 2.753175 3.221005 1.790253 4.233596 4.447825 3.618406 4.779680 3.923550 5.398410 1.417741 0.000000 3.252351 3.278015 3.115708 3.281671 3.435386 3.574387 2.320601 2.701566 2.895719 3.168779 3.617508 3.445283 3.286099 4.174332 2.731145 3.373439 3.116861 3.188544 2.674243 1.751730 3.288091 1.427693 2.307493 0.000000 4.670355 4.757133 4.902649 4.996740 3.411410 3.195623 2.362936 3.768401 2.720304 2.655742 5.044233 4.463389 4.753327 5.405163 3.865719 5.471835 5.378063 5.165564 4.846358 3.912615 5.360538 1.382733 2.309641 2.310907 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:.475,-1.2268,-1.7146;1.3179,-1.4773,-1.1595;-.3306,-1.7156,-1.2557;1.9644,-1.9396,.6548;2.9845,.974,-.0846;3.1486,1.5452,.6722;.3561,1.2926,-1.1155;.3558,-.2329,-1.5719;2.1381,1.2798,-.4602;.2011,1.9629,-1.7893;2.4219,-1.6968,-.1692;2.8022,-.8021,-.0179;-3.2347,-.4899,-.0088;-4.0934,-.3658,-.4223;-2.8004,.3827,.0044;-1.3634,-2.3812,-.4561;-.9585,-2.5184,.4178;-2.125,-1.7715,-.3096;.371,-2.0051,1.7834;.1369,-1.0594,1.7394;.3333,-2.2618,2.7101;-.3719,1.6199,.1366;-1.7473,1.8231,-.1408;-.246,.4657,.9675;.1806,2.7268,.7541; 0.7132007 0.6865777 0.4584594 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= 1.33D-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= 337 337 337 337 337 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.032037621179 -860.032037621 1 8.574110502499e+02 -3.691245412971e+03 1.148264791459e+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 7.6284 162.53 0.0343 0.000 51 52 0.66614 51 54 0.18862 -859.751700516 2 Singlet-A 7.7896 159.17 0.0177 0.000 49 52 0.63353 49 53 -0.20625 50 52 0.19826 3 Singlet-A 7.8416 158.11 0.0215 0.000 49 52 -0.19017 50 52 0.61288 50 54 -0.25055 4 Singlet-A 8.0087 154.81 0.0898 0.000 48 52 0.65539 51 53 -0.12884 5 Singlet-A 8.0566 153.89 0.0237 0.000 47 52 0.65776 6 Singlet-A 8.2448 150.38 0.0181 0.000 46 52 0.60180 46 53 0.28757 7 Singlet-A 8.4092 147.44 0.0015 0.000 48 52 0.15776 51 53 0.64034 51 54 -0.16965 8 Singlet-A 8.4887 146.06 0.0132 0.000 47 52 -0.15452 47 54 -0.13549 48 52 -0.10136 49 53 0.10937 50 52 0.23317 50 53 0.26006 50 54 0.48388 50 55 0.14775 51 54 0.14812 9 Singlet-A 8.4958 145.94 0.0065 0.000 45 52 0.11059 47 52 0.10173 49 52 0.14138 49 53 0.29622 50 54 -0.16760 51 52 -0.15298 51 53 0.13486 51 54 0.47666 51 55 -0.19620 10 Singlet-A 8.5248 145.44 0.0092 0.000 49 52 0.16449 49 53 0.53435 50 53 0.11598 51 53 -0.19816 51 54 -0.28473 11 Singlet-A 8.6290 143.68 0.0256 0.000 45 52 0.47015 45 53 -0.10978 49 53 -0.17803 50 53 0.43830 12 Singlet-A 8.6418 143.47 0.0073 0.000 44 52 0.23489 45 52 -0.40256 47 53 0.15972 50 53 0.42962 50 54 -0.17728 13 Singlet-A 8.6869 142.73 0.0009 0.000 44 52 0.60001 45 52 0.23581 46 52 0.17147 46 53 -0.10310 48 53 -0.13133 14 Singlet-A 8.7547 141.62 0.0025 0.000 44 52 0.13378 47 53 -0.16571 48 53 0.65361 15 Singlet-A 8.8002 140.89 0.0019 0.000 47 53 0.64311 48 53 0.13017 50 53 -0.14230 50 54 0.12608 16 Singlet-A 8.8115 140.71 0.0024 0.000 49 54 0.68841 17 Singlet-A 8.9261 138.90 0.0035 0.000 47 52 0.11004 47 53 -0.10958 47 54 0.51882 48 54 0.35797 50 54 0.22682 18 Singlet-A 8.9857 137.98 0.0039 0.000 47 54 -0.36489 48 54 0.53240 48 55 -0.11782 51 54 -0.16930 51 55 -0.12451 19 Singlet-A 9.0830 136.50 0.0094 0.000 44 52 0.16463 46 52 -0.28778 46 53 0.58945 20 Singlet-A 9.2020 134.74 0.0117 0.000 43 52 0.64473 45 53 -0.15423 PT3098.500S Mon Apr 24 21:46:32 2023 -24.65456 -24.64862 -24.63437 -19.18930 -19.16888 -19.14921 -19.14666 -19.14660 -19.14559 -19.14133 -6.86354 -1.20382 -1.16357 -1.15476 -1.09718 -1.05826 -1.04364 -1.03796 -1.03329 -1.02839 -1.02181 -0.60238 -0.59626 -0.58539 -0.57674 -0.56391 -0.56209 -0.55888 -0.54920 -0.53179 -0.50503 -0.50358 -0.46370 -0.44775 -0.44098 -0.43265 -0.42692 -0.41967 -0.41472 -0.40855 -0.40019 -0.39219 -0.39132 -0.37195 -0.37083 -0.36316 -0.34780 -0.34663 -0.34256 -0.34001 -0.33336 -0.02245 -0.00003 0.00681 0.03210 0.04158 0.06858 0.07389 0.07589 0.09421 0.09810 0.10164 0.11428 0.12921 0.13123 0.13728 0.14211 0.14868 0.15365 0.15668 0.16622 0.17533 0.17954 0.18306 0.19361 0.20102 0.21545 0.21653 0.21841 0.21989 0.22518 0.22948 0.24034 0.24239 0.25187 0.25775 0.25951 0.26535 0.26926 0.27390 0.27774 0.29030 0.29325 0.29462 0.30962 0.31124 0.31766 0.32889 0.33767 0.34537 0.34929 0.36814 0.38563 0.38909 0.39976 0.42181 0.43334 0.45230 0.46611 0.47389 0.47615 0.48936 0.49513 0.50920 0.51943 0.53339 0.53596 0.54569 0.55725 0.56253 0.57589 0.58543 0.59586 0.59935 0.61242 0.61700 0.63171 0.64367 0.66481 0.67550 0.76915 0.91071 0.91412 0.93952 0.94536 0.95274 0.96640 0.96673 0.98208 0.99808 1.00116 1.01195 1.01691 1.02694 1.03079 1.03614 1.04613 1.06319 1.07924 1.09326 1.11232 1.11652 1.14071 1.17957 1.20830 1.23891 1.25157 1.26932 1.27246 1.28990 1.30661 1.31423 1.33039 1.34773 1.35044 1.35261 1.35679 1.37161 1.38359 1.38726 1.40031 1.41319 1.42327 1.43158 1.44285 1.45520 1.46161 1.47069 1.50085 1.51081 1.52238 1.52781 1.53650 1.55129 1.56003 1.57367 1.58917 1.62455 1.63705 1.64961 1.67362 1.68668 1.71044 1.71513 1.74345 1.76741 1.77794 1.79268 1.83524 1.84466 1.94197 1.99092 2.00197 2.02081 2.03424 2.08358 2.09633 2.14576 2.15039 2.16620 2.19788 2.23255 2.26140 2.28520 2.30195 2.34403 2.37216 2.38948 2.40468 2.43460 2.45632 2.46904 2.50804 2.50997 2.62302 2.62874 2.65784 2.67169 2.70367 2.72121 2.73874 2.76854 2.78833 2.84357 2.91915 3.05040 3.06481 3.08594 3.10145 3.11009 3.12154 3.12526 3.14354 3.15088 3.16857 3.17824 3.19600 3.20610 3.28309 3.28670 3.29002 3.30189 3.30351 3.32440 3.33253 3.49664 3.50004 3.65840 3.67075 3.69999 3.71689 3.72964 3.77695 3.79806 3.80650 3.82079 3.83809 3.84562 3.85328 3.86665 3.87747 3.88781 3.89506 3.90233 3.91133 3.91689 3.92175 3.96693 3.97397 4.08862 4.23205 4.25518 4.37369 4.64982 4.71268 4.94801 4.95728 4.97607 4.99159 5.00068 5.07373 5.16713 5.30905 5.32849 5.37477 5.37722 5.39878 5.43888 5.54359 5.63031 5.63102 5.64467 5.67322 5.67501 5.70310 5.75651 6.30964 6.35518 6.38373 6.39529 6.42936 6.47709 6.49961 6.63352 6.72305 14.56611 49.86350 49.86976 49.87527 49.88286 49.91121 49.94742 49.96119 66.83049 66.84357 66.85673 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 -0.611838 0.405469 0.470599 0.344559 -0.621786 0.276579 -0.842249 0.445141 0.341681 0.301024 -0.646390 0.388858 -0.647494 0.289665 0.318493 -0.677127 0.322549 0.423244 -0.650535 0.298635 0.313757 0.972597 -0.377585 -0.463939 -0.373906 0.00000 -0.9083 -1.1867 0.8893 1.7390 -65.2921 -76.2237 -58.9568 4.0011 8.0085 -12.4231 1.5321 -9.3995 7.8674 4.0011 8.0085 -12.4231 -69.8086 0.0183 27.9149 9.2397 17.2089 5.4559 3.8576 -5.0895 8.1871 1.4679 -1118.7188 -1263.9985 -346.8029 44.7829 127.4300 8.4846 -87.7189 15.5027 -85.3838 -445.5284 -280.4556 -218.1664 20.5114 7.2031 -2.5947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 24-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0320376 RMSD=4.567e-09 PG=C01[X(B1F3H14O7)] 0 1.0001578502 1.8508735335 0.5042941834 0 1.7986812834 1.2455087468 0.782355827 0 0.9896110142 1.8541484012 -0.5437244308 0 2.878005888 -0.3288657787 0.2533556458 0 1.0641138362 -1.1178541976 2.7360709933 0 0.8529553387 -2.0546966299 2.7964095984 0 -0.9346289867 0.3417246418 1.3404978311 0 0.1767647353 1.3564689661 0.8205123771 0 0.2531694041 -0.6913574935 2.402093887 0 -1.6757373248 0.7035485554 1.8376192602 0 2.8077466455 0.1777775506 1.0813907835 0 2.3600506531 -0.4140313785 1.7274178756 0 -1.4650208772 1.0208519764 -2.7281189987 0 -2.1477866685 1.5569852404 -3.1405944722 0 -1.8887062442 0.5451720041 -1.9902692067 0 1.0453256031 1.6886723008 -1.9992305271 0 1.5536859424 0.8716593585 -2.1423748759 0 0.1425506795 1.5125492867 -2.3558619251 0 2.1913198943 -0.8791273583 -1.490924686 0 1.3031605135 -1.1603632209 -1.2024867164 0 2.5403852985 -1.5793778801 -2.0510916742 0 -1.3929751183 -0.6999321637 0.3866702591 0 -2.4193425448 -0.1809142449 -0.4422926341 0 -0.261114334 -0.9972796212 -0.4311215324 0 -1.8191311776 -1.8311377007 1.0580241272 Gaussian 16 24-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 geom=checkguess=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:1.0002,1.8509,.5043;1.7987,1.2455,.7824;.9896,1.8541,-.5437;2.878,-.3289,.2534;1.0641,-1.1179,2.7361;.853,-2.0547,2.7964;-.9346,.3417,1.3405;.1768,1.3565,.8205;.2532,-.6914,2.4021;-1.6757,.7035,1.8376;2.8077,.1778,1.0814;2.3601,-.414,1.7274;-1.465,1.0209,-2.7281;-2.1478,1.557,-3.1406;-1.8887,.5452,-1.9903;1.0453,1.6887,-1.9992;1.5537,.8717,-2.1424;.1426,1.5125,-2.3559;2.1913,-.8791,-1.4909;1.3032,-1.1604,-1.2025;2.5404,-1.5794,-2.0511;-1.393,-.6999,.3867;-2.4193,-.1809,-.4423;-.2611,-.9973,-.4311;-1.8191,-1.8311,1.058; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF2 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-BF3/ CONF20 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 51 825.5647603570 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) -0.0272267155 0.000000 1.039916 0.000000 1.048077 1.668390 0.000000 2.888000 1.980767 2.994482 0.000000 3.714601 3.153106 4.426670 3.174363 0.000000 4.530887 3.980222 5.143369 3.680550 0.962238 0.000000 2.592328 2.932462 3.088757 4.020915 2.841297 3.325353 0.000000 1.011141 1.626155 1.664195 3.233995 3.252542 3.999682 1.592258 0.000000 3.259229 2.960339 3.962296 3.411487 0.975229 1.540754 1.898713 2.588596 0.000000 3.202269 3.671360 3.754831 4.930755 3.410500 3.862833 0.962958 2.211917 2.446441 0.000000 2.529756 1.499228 2.959195 0.973276 2.730729 3.427308 3.754916 2.894726 3.004250 4.577111 0.000000 2.911208 1.990566 3.490105 1.564733 1.786673 2.471004 3.402321 2.953623 2.229584 4.189119 0.983880 0.000000 4.149040 4.798506 3.389864 5.438089 6.389676 6.734421 4.158867 3.924396 5.674762 4.581599 5.786163 6.044987 0.000000 4.825053 5.573255 4.083541 6.350899 7.211537 7.569459 4.798833 4.597185 6.445233 5.072849 6.654674 6.921203 0.961116 0.000000 4.034010 4.666342 3.477157 5.340350 5.815763 6.098223 3.470686 3.581182 5.040783 3.837078 5.623766 5.726535 0.974784 1.553749 0.000000 2.509180 2.915675 1.465941 3.536004 5.504546 6.086705 4.109534 2.969126 5.065936 4.805837 3.857351 4.476357 2.697981 3.393526 3.149002 0.000000 2.875780 2.958688 1.959375 2.989082 5.291227 5.783267 4.313113 3.302976 4.978610 5.128137 3.528003 4.156744 3.078627 3.894485 3.461184 0.972847 0.000000 3.005070 3.558439 2.029296 4.204942 5.804833 6.306807 4.024204 3.180391 5.244767 4.641760 4.549680 5.030129 1.721809 2.421451 2.279360 0.986513 1.564487 0.000000 3.585062 3.136247 3.132425 1.953673 4.381219 4.642674 4.390785 3.794610 4.352847 5.342116 2.848480 3.256150 4.302255 5.242509 4.350240 2.857494 1.973884 3.265837 0.000000 3.474544 3.158063 3.101542 2.300218 3.946034 4.122340 3.705501 3.419903 3.783576 4.646530 3.044749 3.202869 3.840323 4.800967 3.703710 2.969559 2.252836 3.133967 0.975252 0.000000 4.546309 4.069218 4.057852 2.643529 5.030836 5.154766 5.221996 4.738355 5.084368 6.173291 3.601600 3.958243 4.823157 5.744802 4.912664 3.594168 2.643765 3.924603 0.962281 1.557700 0.000000 3.499647 3.758720 3.614648 4.289142 3.425147 3.561802 1.484896 2.623183 2.602268 2.038373 4.347307 3.995566 3.559242 4.254999 2.728713 4.164524 4.189126 3.843748 4.050265 3.163315 4.710354 0.000000 4.088664 4.618027 3.971490 5.344878 4.807735 4.970733 2.378207 3.270779 3.936167 2.556017 5.456440 5.254007 2.753175 3.221005 1.790253 4.233596 4.447825 3.618406 4.779680 3.923550 5.398410 1.417741 0.000000 3.252351 3.278015 3.115708 3.281671 3.435386 3.574387 2.320601 2.701566 2.895719 3.168779 3.617508 3.445283 3.286099 4.174332 2.731145 3.373439 3.116861 3.188544 2.674243 1.751730 3.288091 1.427693 2.307493 0.000000 4.670355 4.757133 4.902649 4.996740 3.411410 3.195623 2.362936 3.768401 2.720304 2.655742 5.044233 4.463389 4.753327 5.405163 3.865719 5.471835 5.378063 5.165564 4.846358 3.912615 5.360538 1.382733 2.309641 2.310907 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:.475,-1.2268,-1.7146;1.3179,-1.4773,-1.1595;-.3306,-1.7156,-1.2557;1.9644,-1.9396,.6548;2.9845,.974,-.0846;3.1486,1.5452,.6722;.3561,1.2926,-1.1155;.3558,-.2329,-1.5719;2.1381,1.2798,-.4602;.2011,1.9629,-1.7893;2.4219,-1.6968,-.1692;2.8022,-.8021,-.0179;-3.2347,-.4899,-.0088;-4.0934,-.3658,-.4223;-2.8004,.3827,.0044;-1.3634,-2.3812,-.4561;-.9585,-2.5184,.4178;-2.125,-1.7715,-.3096;.371,-2.0051,1.7834;.1369,-1.0594,1.7394;.3333,-2.2618,2.7101;-.3719,1.6199,.1366;-1.7473,1.8231,-.1408;-.246,.4657,.9675;.1806,2.7268,.7541; 0.7132007 0.6865777 0.4584594 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= 2.79D-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= 621 621 621 621 621 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -860.037620433054 -860.076008219067 -0.038387786014 -860.076198129618 -0.000189910551 -860.076487654758 -0.000289525140 -860.076505024021 -0.000017369263 -860.076506337572 -0.000001313551 -860.076506436722 -0.000000099150 -860.076506451451 -0.000000014729 -860.076506451532 -0.000000000080 -860.076506451612 -0.000000000080 -860.076506452 10 8.572723626857e+02 -3.691471203677e+03 1.148584800898e+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. PT1525.400S Mon Apr 24 21:49:44 2023 -24.65068 -24.64524 -24.63118 -19.18785 -19.16643 -19.14604 -19.14521 -19.14519 -19.14479 -19.13992 -6.85131 -1.19818 -1.15867 -1.14993 -1.09466 -1.05487 -1.04132 -1.03545 -1.02967 -1.02578 -1.01870 -0.59787 -0.59337 -0.58310 -0.57270 -0.56057 -0.55989 -0.55661 -0.54664 -0.52728 -0.50025 -0.49888 -0.46180 -0.44609 -0.44003 -0.43116 -0.42426 -0.41810 -0.41170 -0.40785 -0.39865 -0.39010 -0.38915 -0.36963 -0.36833 -0.36142 -0.34754 -0.34640 -0.34028 -0.33911 -0.33290 -0.02154 0.00031 0.00728 0.03137 0.04084 0.06769 0.07286 0.07452 0.09401 0.09777 0.10021 0.11326 0.12749 0.13037 0.13500 0.13987 0.14747 0.15146 0.15541 0.16511 0.17252 0.17640 0.18048 0.19002 0.19766 0.21017 0.21151 0.21374 0.21606 0.22221 0.22346 0.23275 0.23668 0.24588 0.25040 0.25431 0.26056 0.26315 0.26829 0.27165 0.28190 0.28668 0.28933 0.29803 0.29962 0.30598 0.31674 0.32633 0.33742 0.34146 0.35754 0.37424 0.37731 0.38404 0.39564 0.41109 0.42380 0.42789 0.43385 0.44888 0.46265 0.46780 0.47423 0.48331 0.48636 0.49107 0.50468 0.50819 0.51333 0.52158 0.52911 0.54183 0.54594 0.55028 0.56272 0.56842 0.58210 0.58646 0.59185 0.60390 0.61370 0.63967 0.64807 0.65921 0.68020 0.68380 0.69260 0.69904 0.72492 0.73079 0.73395 0.74291 0.74899 0.76944 0.77640 0.80062 0.80575 0.81199 0.82899 0.83993 0.84570 0.86102 0.87411 0.88135 0.88655 0.89943 0.90940 0.91530 0.91687 0.92860 0.93421 0.94991 0.95464 0.96263 0.96913 0.97318 0.97930 0.98554 1.00940 1.01214 1.01585 1.03187 1.03465 1.04209 1.04777 1.06317 1.07536 1.07970 1.09319 1.10642 1.11466 1.11912 1.12633 1.13690 1.14839 1.15416 1.16608 1.17314 1.17947 1.18525 1.20970 1.21304 1.22184 1.23715 1.24787 1.25046 1.25297 1.26247 1.27932 1.28053 1.29335 1.30189 1.31571 1.32693 1.33541 1.34467 1.35610 1.36623 1.37075 1.38320 1.38616 1.39739 1.40629 1.41122 1.42815 1.43431 1.44351 1.44573 1.45657 1.46446 1.47160 1.47865 1.50508 1.51320 1.52867 1.53413 1.55240 1.56941 1.57573 1.57965 1.59585 1.60093 1.61875 1.63461 1.64308 1.65887 1.66508 1.69983 1.70734 1.71797 1.72985 1.75048 1.76851 1.77461 1.78090 1.78700 1.82382 1.83445 1.85520 1.87321 1.88884 1.89604 1.91735 1.94476 1.98019 1.99878 2.02140 2.03525 2.04522 2.09593 2.12312 2.15097 2.18068 2.18582 2.21545 2.26602 2.28317 2.29657 2.31557 2.36777 2.40108 2.53326 2.55390 2.59332 2.61285 2.66053 2.68334 2.68909 2.71389 2.72251 2.73526 2.75525 2.78972 2.80276 2.82607 2.84836 2.86845 2.87823 2.89523 2.96556 2.97341 2.99383 3.02163 3.05585 3.12918 3.16506 3.16763 3.19311 3.22035 3.22563 3.23385 3.25824 3.27836 3.28907 3.31336 3.33662 3.34391 3.35656 3.36753 3.37691 3.40328 3.40847 3.42015 3.42978 3.43857 3.44881 3.47307 3.47733 3.48465 3.49017 3.50018 3.50781 3.52509 3.53453 3.53942 3.54905 3.56920 3.59731 3.65255 3.76732 3.78446 3.79155 3.80375 3.82994 3.87265 3.89259 3.95493 3.97901 4.00331 4.02645 4.07327 4.07606 4.08520 4.09696 4.10006 4.15593 4.18563 4.19371 4.20101 4.25297 4.26454 4.27162 4.30145 4.30670 4.32208 4.34353 4.36984 4.38838 4.42148 4.60502 4.61405 4.63153 4.63899 4.65193 4.66319 4.67468 4.68941 4.69293 4.69626 4.70257 4.72903 4.74851 4.77123 4.77847 4.78883 4.80484 4.82882 4.84387 4.86928 4.88087 4.90834 4.93711 4.94901 4.95543 4.97773 4.98707 5.01120 5.02311 5.03966 5.05130 5.07266 5.08119 5.09235 5.11068 5.11905 5.12381 5.13660 5.15169 5.16924 5.17315 5.19001 5.20456 5.21467 5.23393 5.23888 5.25895 5.27825 5.28407 5.30392 5.30844 5.32931 5.34062 5.34877 5.36334 5.37347 5.39490 5.40370 5.42897 5.43140 5.45097 5.45771 5.47914 5.49055 5.49602 5.51302 5.51977 5.54236 5.56002 5.58385 5.59440 5.59759 5.61673 5.62260 5.63564 5.64156 5.69477 5.70450 5.71859 5.74324 5.75327 5.76950 5.77713 5.78599 5.80336 5.83125 5.90745 5.92392 5.93734 6.11387 6.41081 6.45625 6.50655 6.52205 6.53597 6.60652 6.64622 6.65049 6.65823 6.66499 6.68357 6.69240 6.71748 6.74009 6.74916 6.76010 6.83067 6.86615 6.89191 6.92447 6.93302 6.95256 6.96104 6.97081 6.97235 6.99622 7.01072 7.02407 7.03504 7.05013 7.08227 7.09901 7.11503 7.16269 7.18661 7.27031 7.35297 7.37843 7.39636 7.45508 7.48999 7.67101 8.02758 8.13606 14.32158 14.35016 14.35785 14.37418 14.38884 14.39059 14.39967 14.40362 14.41053 14.41755 14.42132 14.43519 14.43977 14.44918 14.45289 14.46194 14.46706 14.47815 14.48251 14.50518 14.58235 14.65184 14.65534 14.65840 14.67318 14.67813 14.68488 14.81000 14.87629 14.97816 15.03119 15.03490 15.04996 15.06904 15.07962 16.03527 19.33675 19.35882 19.36841 19.37147 19.38581 19.39480 19.41302 19.44060 19.46081 19.49363 19.49898 19.54772 19.60343 19.62171 19.77455 49.98276 49.99846 50.00490 50.01215 50.04196 50.06783 50.14522 67.00779 67.08132 67.12263 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 -0.787911 0.518112 0.566025 0.318642 -0.624519 0.240003 -0.970095 0.546865 0.372646 0.270276 -0.696528 0.402705 -0.628330 0.238317 0.348490 -0.698342 0.295286 0.440016 -0.662718 0.404136 0.276172 1.038983 -0.369157 -0.399532 -0.439540 -0.00000 -0.7638 -1.4399 0.7209 1.7823 -64.5459 -75.0581 -58.6926 3.8031 7.5125 -11.8573 1.5530 -8.9592 7.4062 3.8031 7.5125 -11.8573 -65.7730 -2.3572 26.4816 8.9179 15.5475 4.8387 3.8623 -5.4634 7.4698 1.5207 -1108.9893 -1251.1684 -346.0372 44.2808 121.1452 6.1525 -84.3071 14.7220 -82.0986 -440.5586 -279.6447 -216.3431 21.2876 7.4239 -2.5674 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 24-Apr-2023 0 Single Point 7H2O-BF3/ CONF20 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0765065 RMSD=2.486e-09 Dipole=0.3177754,0.0571968,-0.6224454 Quadrupole=-2.3705829,0.1499129,2.22067,-11.8546977,-2.8587295,0.9612445 PG=C01 [X(B1F3H14O7)] 0 1.0001578502 1.8508735335 0.5042941834 0 1.7986812834 1.2455087468 0.782355827 0 0.9896110142 1.8541484012 -0.5437244308 0 2.878005888 -0.3288657787 0.2533556458 0 1.0641138362 -1.1178541976 2.7360709933 0 0.8529553387 -2.0546966299 2.7964095984 0 -0.9346289867 0.3417246418 1.3404978311 0 0.1767647353 1.3564689661 0.8205123771 0 0.2531694041 -0.6913574935 2.402093887 0 -1.6757373248 0.7035485554 1.8376192602 0 2.8077466455 0.1777775506 1.0813907835 0 2.3600506531 -0.4140313785 1.7274178756 0 -1.4650208772 1.0208519764 -2.7281189987 0 -2.1477866685 1.5569852404 -3.1405944722 0 -1.8887062442 0.5451720041 -1.9902692067 0 1.0453256031 1.6886723008 -1.9992305271 0 1.5536859424 0.8716593585 -2.1423748759 0 0.1425506795 1.5125492867 -2.3558619251 0 2.1913198943 -0.8791273583 -1.490924686 0 1.3031605135 -1.1603632209 -1.2024867164 0 2.5403852985 -1.5793778801 -2.0510916742 0 -1.3929751183 -0.6999321637 0.3866702591 0 -2.4193425448 -0.1809142449 -0.4422926341 0 -0.261114334 -0.9972796212 -0.4311215324 0 -1.8191311776 -1.8311377007 1.0580241272