Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF100 gas EM64L-G16RevC.01 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 25 25 51 51 326 (5D, 7F) 6-311+G(d,p) 69 69 C1[X(BF3H14O7)] C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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:1.0692,1.4564,1.1362;1.5918,.957,1.8587;1.5492,1.3177,.2;3.1608,-.0849,2.884;.2607,1.9125,-2.7398;.0521,1.357,-3.4933;-1.1263,.1638,.9693;.1496,1.0142,1.0753;-.5238,1.8671,-2.1705;-1.7549,.4099,1.654;2.2053,-.0037,2.8673;1.8359,-.882,2.5898;1.3629,-1.7122,-.9339;1.5276,-2.441,-1.5358;.4315,-1.4428,-1.0671;2.1237,1.0195,-1.0549;2.0858,.0527,-1.1517;1.5259,1.3859,-1.7555;1.003,-2.1175,1.8356;.0801,-1.8418,1.8341;1.2462,-2.1163,.8938;-1.8186,.1227,-.3361;-3.1083,-.3198,-.1943;-1.7941,1.4,-.9338;-1.0783,-.7552,-1.1794; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071822/Gau-16808.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071822/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF100/ #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/ CONF100 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 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 24 12 19 14 15 25 17 18 20 21 23 24 25 1.022 1.0611 1.0222 1.522 1.412 0.959 0.9591 0.9704 1.6873 1.537 0.9614 1.4782 1.8334 0.9924 1.67 0.9595 0.9787 1.6628 0.9723 0.9911 0.9632 0.9728 1.3709 1.4104 1.4248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 3 3 17 12 12 20 7 7 7 23 23 24 9 15 1 1 1 5 5 5 7 7 7 11 11 11 13 16 16 16 19 19 19 22 22 22 22 22 22 24 25 3 8 8 9 18 18 10 22 22 4 12 12 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 109.1871 106.9051 107.3323 104.9507 116.1433 104.4383 110.6098 117.7127 109.2548 117.8129 102.8988 107.5022 106.6847 106.4172 107.7448 105.888 105.475 108.1534 103.7509 110.9911 109.936 107.2469 110.6408 110.553 107.3506 121.909 133.3598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 1 1 1 5 11 13 5 1 1 1 5 11 13 5 2 3 8 9 12 15 18 2 3 8 9 12 15 18 11 16 7 24 19 25 16 11 16 7 24 19 25 16 13 9 5 1 3 1 7 13 9 5 1 3 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.0839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.75 180.9486 170.9995 166.0804 170.9963 168.5064 187.0962 185.5131 172.0225 191.8739 185.2922 178.1151 179.8314 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 8 8 8 10 10 10 2 2 4 4 14 7 23 25 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 24 24 22 22 22 22 22 22 19 19 19 19 25 24 24 24 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 20 21 20 21 22 9 9 9 15 15 15 81.2538 -149.5679 -164.0037 -34.8254 41.4251 -74.9129 154.3384 38.0004 58.7857 171.0048 -55.2548 56.9643 -137.0733 -26.5437 -24.312 86.2176 69.2869 -49.8544 -161.9512 -39.2133 77.1951 -34.7468 87.9912 -155.6005 -53.4792 54.5699 -175.8326 -67.7835 166.2874 96.0344 -141.0213 -20.3088 -12.8451 -133.9754 105.2566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 508 337 815.4831170288 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= 1.47D-04 NBF= 326 NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326 Berny optimization. local minimum Step number 45 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00053 0.00235 0.00335 0.00457 0.00531 0.00701 0.00835 0.01195 0.01485 0.01696 0.01821 0.02181 0.02339 0.02498 0.02898 0.02995 0.03657 0.03755 0.04167 0.04360 0.04684 0.05097 0.05616 0.05846 0.06279 0.06938 0.07063 0.07531 0.08005 0.08189 0.08700 0.09446 0.10261 0.10420 0.10483 0.11346 0.11429 0.11881 0.12839 0.13774 0.13949 0.14212 0.15931 0.16772 0.17614 0.19231 0.26271 0.32416 0.37424 0.40992 0.41623 0.42349 0.44217 0.48547 0.49712 0.50707 0.51733 0.52544 0.52910 0.53986 0.54295 0.55236 0.55650 0.55854 0.59098 0.74652 0.98849 2.52358 -2.73092553e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1.91054 2.00855 1.92529 2.98794 2.68684 1.81558 1.81503 1.84183 3.25495 2.97400 1.82025 2.80937 3.33552 1.87420 3.22320 1.81842 1.85176 3.21263 1.84752 1.86370 1.84050 1.83576 2.60272 2.69064 2.70335 1.89467 1.85591 1.87656 1.87556 2.34004 1.83003 2.00068 1.99341 1.90276 2.24196 1.76867 1.90104 1.86929 1.90827 1.90539 1.84652 1.82982 1.99866 1.81417 1.93012 1.89868 1.87664 1.94089 1.94272 1.87243 2.34492 2.39792 2.96147 3.13612 3.15688 2.80793 2.83270 2.85231 2.84374 3.34085 3.21065 2.95680 3.20241 3.33827 3.24373 3.16416 1.37493 -2.63645 -2.93261 -0.66081 0.96837 -1.17786 2.91435 0.76811 1.12521 3.12643 -0.85716 1.14406 -2.93934 -0.96574 -0.68272 1.29088 1.70027 -0.84165 -2.62058 -0.48420 1.53828 -0.35738 1.77899 -2.48171 -0.76534 1.13945 -3.12716 -1.22237 -3.05315 1.79873 -2.35460 -0.22645 -0.69395 -2.81041 1.34577 -0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00003 -0.00000 0.00002 0.00000 -0.00006 0.00000 0.00002 0.00002 0.00007 -0.00002 -0.00006 -0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00004 0.00002 0.00003 0.00000 -0.00001 0.00029 -0.00017 -0.00018 -0.00061 -0.00003 -0.00003 -0.00003 0.00004 0.00085 -0.00001 -0.00020 -0.00002 -0.00006 0.00011 -0.00002 -0.00006 0.00010 0.00002 0.00001 -0.00000 -0.00006 -0.00003 0.00001 0.00004 -0.00006 -0.00009 0.00022 0.00018 -0.00064 -0.00038 0.00013 -0.00055 0.00017 0.00023 0.00020 0.00017 0.00006 -0.00030 -0.00027 0.00002 0.00064 -0.00052 0.00014 0.00021 0.00002 -0.00016 -0.00008 -0.00005 0.00004 0.00046 0.00054 0.00003 0.00040 -0.00010 -0.00020 -0.00038 -0.00053 0.00040 -0.00013 -0.00013 0.00006 -0.00003 0.00005 0.00047 -0.00003 0.00077 0.00053 0.00076 0.00052 0.00032 -0.00035 0.00053 -0.00013 -0.00002 -0.00020 -0.00001 -0.00020 0.00120 0.00086 0.00022 -0.00013 -0.00192 -0.00065 -0.00014 -0.00009 -0.00011 -0.00027 -0.00021 -0.00024 0.00024 0.00052 -0.00023 0.00006 0.00092 0.00108 0.00130 0.00123 -0.00156 -0.00169 -0.00159 -0.00002 0.00000 0.00002 0.00019 0.00008 0.00001 0.00003 0.00001 -0.00025 0.00002 -0.00000 0.00009 0.00027 0.00002 -0.00010 0.00002 0.00001 0.00038 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00005 0.00011 0.00007 -0.00006 -0.00006 -0.00007 -0.00028 0.00028 -0.00019 0.00001 0.00006 -0.00011 0.00020 0.00007 -0.00002 -0.00023 0.00017 0.00003 0.00000 -0.00004 -0.00007 -0.00002 -0.00003 -0.00003 0.00011 0.00003 -0.00006 0.00045 -0.00025 -0.00004 -0.00009 -0.00002 -0.00061 -0.00010 -0.00006 0.00003 0.00009 -0.00004 0.00001 0.00034 0.00004 -0.00018 0.00014 -0.00009 -0.00019 -0.00005 -0.00015 0.00032 0.00005 0.00023 -0.00005 0.00003 0.00002 0.00009 0.00007 -0.00013 -0.00031 -0.00009 -0.00026 -0.00036 -0.00002 0.00025 0.00035 0.00024 0.00005 0.00015 0.00004 -0.00005 -0.00016 -0.00010 -0.00021 -0.00004 0.00025 0.00027 0.00033 0.00023 0.00026 0.00015 -0.00003 0.00030 -0.00015 0.00001 -0.00053 -0.00002 -0.00000 -0.00003 -0.00021 0.00086 -0.00001 -0.00012 0.00025 -0.00004 0.00001 -0.00000 -0.00005 0.00048 0.00004 0.00004 0.00001 -0.00004 -0.00004 -0.00004 0.00015 0.00002 -0.00015 0.00016 0.00011 -0.00093 -0.00011 -0.00005 -0.00054 0.00022 0.00013 0.00041 0.00023 0.00004 -0.00053 -0.00010 0.00005 0.00064 -0.00056 0.00008 0.00019 -0.00001 -0.00019 0.00003 -0.00002 -0.00002 0.00091 0.00029 -0.00000 0.00031 -0.00012 -0.00081 -0.00049 -0.00059 0.00043 -0.00004 -0.00017 0.00007 0.00031 0.00008 0.00029 0.00011 0.00067 0.00033 0.00071 0.00037 0.00064 -0.00030 0.00076 -0.00018 0.00002 -0.00019 0.00007 -0.00013 0.00107 0.00055 0.00013 -0.00039 -0.00228 -0.00067 0.00010 0.00025 0.00013 -0.00022 -0.00007 -0.00020 0.00019 0.00036 -0.00033 -0.00016 0.00088 0.00132 0.00157 0.00156 -0.00132 -0.00143 -0.00144 1.91050 2.00884 1.92515 2.98795 2.68631 1.81556 1.81503 1.84181 3.25474 2.97486 1.82024 2.80926 3.33577 1.87416 3.22321 1.81842 1.85171 3.21311 1.84756 1.86375 1.84050 1.83572 2.60268 2.69059 2.70350 1.89469 1.85576 1.87672 1.87566 2.33912 1.82992 2.00063 1.99287 1.90299 2.24209 1.76907 1.90127 1.86933 1.90774 1.90529 1.84657 1.83047 1.99810 1.81425 1.93031 1.89867 1.87645 1.94093 1.94270 1.87241 2.34583 2.39821 2.96146 3.13643 3.15677 2.80711 2.83222 2.85173 2.84417 3.34081 3.21048 2.95688 3.20272 3.33836 3.24403 3.16426 1.37561 -2.63612 -2.93190 -0.66044 0.96902 -1.17816 2.91511 0.76793 1.12523 3.12625 -0.85709 1.14393 -2.93827 -0.96519 -0.68259 1.29049 1.69799 -0.84232 -2.62048 -0.48395 1.53840 -0.35760 1.77893 -2.48191 -0.76515 1.13981 -3.12749 -1.22253 -3.05227 1.80006 -2.35303 -0.22490 -0.69527 -2.81183 1.34433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000021 0.001614 0.000539 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.309791e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 24 12 19 14 15 25 17 18 20 21 23 24 25 1.011 1.0629 1.0188 1.5811 1.4218 0.9608 0.9605 0.9747 1.7224 1.5738 0.9632 1.4867 1.7651 0.9918 1.7056 0.9623 0.9799 1.7001 0.9777 0.9862 0.9739 0.9714 1.3773 1.4238 1.4306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 14 3 3 17 12 12 20 7 7 7 23 23 24 9 15 1 1 1 5 5 5 7 7 7 11 11 11 13 16 16 16 19 19 19 22 22 22 22 22 22 24 25 3 8 8 9 18 18 10 22 22 4 12 12 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 108.5567 106.3357 107.5188 107.4616 134.0746 104.8529 114.6307 114.2138 109.0204 128.4548 101.3373 108.9215 107.1024 109.336 109.1709 105.7977 104.8412 114.5145 103.9443 110.588 108.7866 107.5235 111.205 111.3094 107.2826 134.354 137.3906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 1 1 1 5 11 13 5 1 1 1 5 11 13 2 3 8 9 12 15 18 2 3 8 9 12 15 11 16 7 24 19 25 16 11 16 7 24 19 25 13 9 5 1 3 1 7 13 9 5 1 3 1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 169.6795 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.6865 180.8761 160.8824 162.3018 163.4255 162.9344 191.4165 183.9567 169.4124 183.4847 191.2691 185.8522 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 8 8 8 10 10 10 2 2 4 4 14 7 23 25 7 23 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 24 24 22 22 22 22 22 22 19 19 19 19 25 24 24 24 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 20 21 20 21 22 9 9 9 15 15 78.7779 -151.0575 -168.0261 -37.8616 55.4838 -67.4864 166.9798 44.0096 64.4699 179.1315 -49.1116 65.5499 -168.4117 -55.3326 -39.1171 73.962 97.4184 -48.2229 -150.1482 -27.7429 88.1367 -20.4765 101.9288 -142.1916 -43.8508 65.2855 -179.1731 -70.0369 -174.9326 103.0599 -134.9087 -12.9748 -39.7602 -161.0244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0265601451 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:1.0692,1.4563,1.1362;1.5918,.957,1.8587;1.5492,1.3177,.2;3.1608,-.0849,2.884;.2607,1.9125,-2.7398;.0521,1.357,-3.4933;-1.1263,.1638,.9693;.1496,1.0142,1.0753;-.5238,1.8671,-2.1705;-1.7548,.4099,1.654;2.2053,-.0037,2.8673;1.8359,-.882,2.5898;1.3629,-1.7122,-.9339;1.5276,-2.441,-1.5358;.4315,-1.4428,-1.067;2.1237,1.0195,-1.0549;2.0858,.0527,-1.1517;1.526,1.3859,-1.7555;1.003,-2.1175,1.8356;.0801,-1.8418,1.8341;1.2462,-2.1163,.8938;-1.8186,.1228,-.3361;-3.1083,-.3198,-.1943;-1.7941,1.4,-.9338;-1.0783,-.7552,-1.1794; 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0.000000 1.011013 0.000000 1.062877 1.683987 0.000000 3.304618 2.304899 3.666204 0.000000 3.966551 4.862762 3.247064 6.883641 0.000000 4.917454 5.802299 4.175174 7.779573 0.960475 0.000000 2.582190 2.970829 3.027001 4.700228 4.491960 5.246875 0.000000 1.018822 1.624676 1.679179 3.771319 3.975196 4.880625 1.573771 0.000000 3.723974 4.661403 3.203441 6.783426 0.974657 1.560216 3.770211 3.501670 0.000000 3.144394 3.451403 3.786666 5.066151 5.244723 5.988554 0.963237 2.160590 4.459383 0.000000 2.570331 1.581150 3.078602 0.960762 6.273278 7.180849 3.759438 2.890168 6.070352 4.107048 0.000000 2.847014 2.024901 3.206764 1.588924 6.203142 7.059577 3.423045 2.906344 5.948729 3.846296 0.991785 0.000000 3.984814 4.121037 3.335362 4.980380 4.199149 4.664697 3.824888 3.810284 4.133485 4.747345 4.527383 3.872040 0.000000 4.929681 5.047595 4.226628 5.727856 4.705850 5.013865 4.699632 4.768051 4.721876 5.604408 5.358083 4.661874 0.962266 0.000000 3.942399 4.240295 3.400436 5.413691 3.860700 4.294216 3.258674 3.548607 3.603129 4.164426 4.812445 4.152243 0.979907 1.562296 0.000000 2.483430 2.957277 1.421817 4.494520 2.680766 3.460721 3.954231 2.930472 2.987431 4.838082 4.082067 4.046510 2.790012 3.489781 3.036541 0.000000 2.933701 3.255829 1.974314 4.524964 3.070754 3.725890 3.873627 3.162056 3.276250 4.815726 4.115235 3.851029 1.843613 2.518902 2.234195 0.977667 0.000000 2.962879 3.653767 1.978678 5.408943 1.722446 2.488145 4.136655 3.260134 2.185738 5.005598 4.925790 4.881699 3.176008 3.788741 3.200286 0.986229 1.566358 0.000000 3.464828 3.060000 3.596199 3.254759 5.918603 6.650145 2.892022 3.100438 5.550197 3.437198 2.655829 1.705645 2.877578 3.580095 2.984859 4.135992 3.614350 4.813304 0.000000 3.152061 2.970497 3.401519 3.739886 5.489521 6.222980 1.979146 2.534358 4.988914 2.507670 2.953346 2.169979 3.018818 3.806732 2.816193 4.087684 3.658631 4.615885 0.973949 0.000000 3.607959 3.344218 3.448571 3.674489 5.455298 6.115985 3.200242 3.325241 5.184275 3.925392 3.174393 2.286466 1.967334 2.622369 2.237655 3.650029 2.960859 4.307036 0.971441 1.532406 0.000000 3.479066 4.106917 3.568796 5.966384 3.800172 4.361756 1.486657 2.570232 2.942215 2.017763 5.065033 4.663516 3.751384 4.480569 2.918305 4.082848 3.932285 3.945168 3.818958 2.944650 3.809457 0.000000 4.685250 5.264047 4.902032 7.031549 4.870371 5.291940 2.355237 3.711931 3.935717 2.347883 6.099166 5.663299 4.889910 5.513856 3.986363 5.455168 5.282206 5.262977 4.701439 3.766614 4.807593 1.377300 0.000000 3.338521 4.215548 3.284213 6.362374 2.703838 3.282715 2.366598 2.676561 1.765080 2.873559 5.501215 5.305310 4.220344 4.950781 3.480553 3.690623 3.825990 3.274538 4.779270 3.996580 4.669848 1.423823 2.311463 0.000000 3.957138 4.464397 3.723302 6.044046 3.751848 4.177098 2.353154 3.219006 3.098753 3.103537 5.246991 4.661445 2.650813 3.217999 1.700052 3.797960 3.335194 3.703485 3.482899 2.832709 3.150219 1.430551 2.318505 2.298691 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1569,.6266,-1.6228;-2.1298,.3901,-1.4826;-.898,1.407,-.9493;-4.3454,.1608,-.8902;2.0936,2.5457,-.4041;2.8698,2.9252,.0153;.0654,-1.4515,-.6982;-.6204,-.1979,-1.3576;2.2751,1.5999,-.554;.105,-2.2309,-1.263;-3.4871,-.258,-.9951;-3.2139,-.6532,-.1275;-.5909,.8079,2.3174;-.4798,1.0519,3.2416;.1888,.2703,2.0656;-.549,2.3883,.0186;-.6264,2.0023,.9135;.4019,2.6263,-.0898;-2.1909,-1.2506,1.0996;-1.3962,-1.5633,.6315;-1.8528,-.5729,1.708;1.4191,-1.1851,-.1445;2.1982,-2.3194,-.203;2.0109,-.1156,-.8747;1.2525,-.738,1.2041; 0.7494755 0.5660542 0.4677841 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= 1.48D-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 -1.48111855e+00 7.99654516e-01 1.04634936e+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 0.000972803 0.001882896 0.000850677 -0.001334732 0.001527695 -0.002003452 -0.000542124 0.000088329 0.001992148 0.003202734 -0.000456279 0.001650085 0.003100056 0.001530862 0.000614728 -0.000974052 -0.001133248 -0.003373621 0.003194908 -0.000791291 0.002615434 -0.001140895 -0.000875241 -0.000217844 -0.004692629 -0.000567002 0.002638231 -0.001874283 -0.000145642 0.000642391 -0.000319434 0.001062711 0.001338947 0.000502599 -0.001579331 -0.000053910 0.002942609 0.002081074 0.002873257 0.000708425 -0.002433390 -0.002076276 -0.003284152 0.000391353 -0.001318352 0.001438151 0.001030221 -0.000444455 0.000011538 -0.002557811 -0.000567010 0.000519440 0.000061634 -0.000997369 0.001597635 -0.000344998 0.002448651 -0.004307438 0.001093524 -0.000562202 0.000480855 -0.000479756 -0.003369228 -0.001747842 -0.000319826 0.003074661 -0.006665760 -0.002325719 0.001927297 0.002860001 0.007148447 -0.003853079 0.005351585 -0.003889212 -0.003829707 0.007148447 0.002340795 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -860.029987332930 -860.029990049877 -0.000002716947 -860.029990044903 0.000000004974 -860.029990086209 -0.000000041306 -860.029990086912 -0.000000000702 -860.029990086929 -0.000000000018 -860.029990086941 -0.000000000011 -860.029990087 7 8.574110643369e+02 -3.674890375810e+03 1.140139573958e+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) PT25652.400S Tue Apr 25 02:33:53 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 -0.642975 0.462357 0.487648 0.284594 -0.591922 0.265015 -0.884676 0.435295 0.305158 0.298909 -0.667873 0.391542 -0.656629 0.307880 0.302643 -0.719987 0.336439 0.449509 -0.546630 0.274256 0.324087 1.018530 -0.346100 -0.431626 -0.455443 -0.00000 -24.64938 -24.64248 -24.63041 -19.19289 -19.16845 -19.15513 -19.14997 -19.14444 -19.14425 -19.13599 -6.85850 -1.19821 -1.15731 -1.15116 -1.10008 -1.05868 -1.04691 -1.04131 -1.02913 -1.02764 -1.01946 -0.60164 -0.59579 -0.59415 -0.58030 -0.57094 -0.56600 -0.55712 -0.54512 -0.52389 -0.50304 -0.49763 -0.46809 -0.45232 -0.43717 -0.42624 -0.42412 -0.41959 -0.41428 -0.40527 -0.39712 -0.38997 -0.38803 -0.36711 -0.36297 -0.36072 -0.35501 -0.35187 -0.34107 -0.33824 -0.33211 -0.02034 0.00497 0.01467 0.02018 0.04866 0.06138 0.07251 0.07854 0.08354 0.09994 0.10923 0.11427 0.12151 0.13025 0.13396 0.13761 0.14090 0.15116 0.15612 0.15964 0.16813 0.17793 0.18831 0.19753 0.19865 0.20518 0.21472 0.21781 0.22590 0.23032 0.23831 0.24218 0.24563 0.24872 0.25640 0.26057 0.26964 0.27509 0.28549 0.29096 0.29415 0.30065 0.30656 0.30915 0.31392 0.32072 0.32538 0.33730 0.34016 0.35104 0.36755 0.36861 0.39098 0.40309 0.42727 0.43111 0.45497 0.46955 0.47806 0.48390 0.49304 0.49900 0.50745 0.52191 0.52696 0.53188 0.53622 0.53741 0.55434 0.56034 0.57311 0.58331 0.59009 0.61047 0.62439 0.62646 0.62742 0.67497 0.68459 0.78704 0.90961 0.91923 0.93344 0.95043 0.96480 0.96997 0.98595 0.99886 1.00540 1.01174 1.01670 1.02553 1.03181 1.03834 1.04445 1.06396 1.07268 1.07940 1.09792 1.10512 1.12001 1.13735 1.16258 1.19942 1.22789 1.24919 1.27095 1.28318 1.29179 1.29869 1.30709 1.32927 1.33309 1.34658 1.35548 1.36757 1.36863 1.38437 1.39142 1.40840 1.41109 1.42015 1.43165 1.43961 1.45135 1.45744 1.46503 1.47939 1.48354 1.49403 1.51709 1.52002 1.54915 1.55379 1.57367 1.58082 1.61766 1.62240 1.62822 1.64823 1.69401 1.70383 1.72906 1.74138 1.76065 1.77586 1.82475 1.84231 1.85153 1.99174 1.99761 2.00252 2.02643 2.03291 2.05419 2.09151 2.10317 2.17071 2.18974 2.21049 2.22931 2.26036 2.26999 2.27772 2.31658 2.35152 2.35871 2.38378 2.41610 2.44515 2.45696 2.47311 2.49515 2.58703 2.64533 2.65472 2.66550 2.67530 2.71691 2.73698 2.75540 2.78146 2.83750 2.85549 3.04567 3.07545 3.09521 3.10130 3.10979 3.11178 3.13194 3.14431 3.14982 3.17926 3.20261 3.20642 3.22511 3.27347 3.28108 3.28664 3.29466 3.30002 3.32819 3.34257 3.48455 3.54196 3.65946 3.69053 3.69957 3.71929 3.73489 3.79043 3.80139 3.80649 3.81669 3.82775 3.83489 3.84510 3.87224 3.87831 3.88500 3.89374 3.90405 3.91011 3.91782 3.93442 3.97112 4.00134 4.09421 4.23945 4.24689 4.36859 4.66683 4.66965 4.94006 4.94775 4.96604 4.99308 5.02015 5.05190 5.13596 5.29482 5.30783 5.36451 5.37981 5.40043 5.45451 5.55001 5.63049 5.63966 5.64614 5.66700 5.68502 5.69642 5.79407 6.31348 6.34864 6.35664 6.39372 6.43060 6.45204 6.49694 6.64877 6.68466 14.56067 49.83480 49.86534 49.88579 49.89136 49.90524 49.93492 49.95512 66.83648 66.84312 66.86024 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 -0.616906 0.449096 0.474511 0.300088 -0.637258 0.292877 -0.977239 0.459637 0.309523 0.315180 -0.674511 0.375154 -0.659782 0.313224 0.299321 -0.703252 0.364506 0.419877 -0.570633 0.316117 0.315727 1.099612 -0.344659 -0.435081 -0.485128 0.00000 -1.14642663e+00 1.18951622e+00 8.36124696e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9139 3.0234 2.1252 4.7062 -62.3189 -72.3380 -61.4151 6.6825 3.5677 9.8469 3.0385 -6.9807 3.9422 6.6825 3.5677 9.8469 -38.1534 -1.5584 43.9273 13.8826 54.8923 -0.3556 0.9824 7.6649 0.7845 4.3074 -1062.8746 -1000.9765 -449.9490 24.3151 56.6324 79.8667 56.8685 -16.5190 64.7613 -403.6149 -360.7409 -248.0283 5.9166 25.8451 -25.0538 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -860.0299901 2.819E-9 2.685E-5 -5.2364692,-3.9261912,9.1626603,-5.2290963,0.3477098,3.8432997 C01 [X(B1F3H14O7)] 1.7582847 -0.5035321 -0.2885092 0.000003826 0.000008225 0.000044101 -0.000038770 0.000025933 -0.000019229 0.000013058 -0.000034547 -0.000045507 0.000009760 0.000006492 0.000014588 0.000003075 -0.000006897 0.000064257 0.000015863 -0.000010826 -0.000018891 -0.000018295 -0.000031091 0.000003848 0.000030358 0.000020448 0.000016549 -0.000030122 0.000032471 -0.000027093 0.000020761 0.000012058 0.000012165 0.000000044 -0.000023469 -0.000020046 0.000007991 -0.000015605 0.000007261 -0.000004177 -0.000005933 0.000025741 0.000006156 -0.000008342 -0.000012090 0.000033380 -0.000003303 -0.000002342 0.000017086 0.000051530 0.000009109 -0.000015608 -0.000025739 0.000018074 -0.000007641 0.000007324 -0.000059073 -0.000006534 0.000003899 0.000013519 -0.000008476 -0.000003430 -0.000008846 0.000010492 0.000010566 -0.000009707 -0.000101425 0.000071918 -0.000003872 -0.000001699 -0.000008170 0.000005370 0.000046728 -0.000054731 0.000019741 0.000014167 -0.000018782 -0.000027631 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:1.0601,1.4961,1.1231;1.5975,1.0609,1.8606;1.5242,1.2775,.1922;3.0782,-.0447,3.2383;.305,1.9205,-2.7477;.0889,1.876,-3.6825;-1.1078,.0934,1.105;.1487,1.0408,1.1258;-.5046,1.7047,-2.2498;-1.7639,.2818,1.7846;2.169,.0649,2.9476;1.8318,-.805,2.6113;1.3801,-1.7917,-1.1056;1.611,-2.4848,-1.7318;.4212,-1.6181,-1.2084;2.1094,.9007,-1.0476;2.0283,-.0667,-1.1631;1.5931,1.3035,-1.7851;.8821,-1.9112,1.7261;.0371,-1.4507,1.5764;1.2093,-2.0969,.8304;-1.7872,.0104,-.2147;-3.1331,-.2322,-.0522;-1.5647,1.2259,-.9222;-1.1564,-1.036,-.9589; Gaussian 16 GINC-VELLON LAMSABHI Optimization 7H2O-BF3/ CONF100 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:1.0601,1.4961,1.1231;1.5975,1.0609,1.8606;1.5242,1.2775,.1923;3.0782,-.0447,3.2383;.305,1.9205,-2.7477;.0888,1.876,-3.6825;-1.1078,.0934,1.105;.1487,1.0408,1.1258;-.5046,1.7047,-2.2498;-1.7639,.2818,1.7846;2.169,.0649,2.9476;1.8318,-.805,2.6113;1.3801,-1.7917,-1.1056;1.611,-2.4848,-1.7318;.4212,-1.6181,-1.2084;2.1094,.9007,-1.0476;2.0283,-.0667,-1.1631;1.5931,1.3035,-1.7851;.8821,-1.9112,1.7261;.0371,-1.4507,1.5764;1.2093,-2.0969,.8304;-1.7872,.0104,-.2147;-3.1331,-.2322,-.0522;-1.5647,1.2259,-.9222;-1.1564,-1.036,-.9589; Optimization 7H2O-BF3/ CONF100 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/CONF100/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 1 2 3 4 5 5 5 7 7 7 9 11 12 13 13 15 16 16 19 19 22 22 22 2 3 8 11 16 11 6 9 18 8 10 22 24 12 19 14 15 25 17 18 20 21 23 24 25 1.011 1.0629 1.0188 1.5811 1.4218 0.9608 0.9605 0.9747 1.7224 1.5738 0.9632 1.4867 1.7651 0.9918 1.7056 0.9623 0.9799 1.7001 0.9777 0.9862 0.9739 0.9714 1.3773 1.4238 1.4306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 3 3 17 12 12 20 7 7 7 23 23 24 9 15 1 1 1 5 5 5 7 7 7 11 11 11 13 16 16 16 19 19 19 22 22 22 22 22 22 24 25 3 8 8 9 18 18 10 22 22 4 12 12 15 17 18 18 20 21 21 23 24 25 24 25 25 22 22 108.5567 106.3357 107.5188 107.4616 134.0746 104.8529 114.6307 114.2138 109.0204 128.4548 101.3373 108.9215 107.1024 109.336 109.1709 105.7977 104.8412 114.5145 103.9443 110.588 108.7866 107.5235 111.205 111.3094 107.2826 134.354 137.3906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A38 A39 A40 A41 1 1 1 5 11 13 5 1 1 1 5 11 13 5 2 3 8 9 12 15 18 2 3 8 9 12 15 18 11 16 7 24 19 25 16 11 16 7 24 19 25 16 13 9 5 1 3 1 7 13 9 5 1 3 1 7 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.6795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.6865 180.8761 160.8824 162.3018 163.4255 162.9344 191.4165 183.9567 169.4124 183.4847 191.2691 185.8522 181.2929 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 2 2 3 3 3 3 8 8 2 2 8 8 6 6 9 9 6 18 8 8 8 10 10 10 2 2 4 4 14 7 23 25 7 23 24 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 22 22 22 22 22 22 7 7 7 7 11 11 11 11 16 16 16 16 16 16 16 16 24 24 22 22 22 22 22 22 19 19 19 19 25 24 24 24 25 25 25 10 22 10 22 4 12 4 12 17 18 17 18 3 17 3 17 22 22 23 24 25 23 24 25 20 21 20 21 22 9 9 9 15 15 15 78.7779 -151.0575 -168.0261 -37.8616 55.4838 -67.4864 166.9798 44.0096 64.4699 179.1315 -49.1116 65.5499 -168.4117 -55.3326 -39.1171 73.962 97.4184 -48.2229 -150.1482 -27.7429 88.1367 -20.4765 101.9288 -142.1916 -43.8508 65.2855 -179.1731 -70.0369 -174.9326 103.0599 -134.9087 -12.9748 -39.7602 -161.0244 77.1071 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00053 0.00101 0.00138 0.00229 0.00428 0.00511 0.00597 0.00691 0.00763 0.00911 0.01017 0.01066 0.01161 0.01274 0.01378 0.01540 0.01716 0.01805 0.02069 0.02167 0.02279 0.02633 0.02685 0.02852 0.03127 0.03247 0.03529 0.03877 0.04294 0.04726 0.04873 0.05235 0.06104 0.06322 0.06600 0.06631 0.07510 0.07900 0.08257 0.08757 0.09777 0.10300 0.12045 0.13379 0.13969 0.16098 0.21778 0.23249 0.26324 0.27481 0.30288 0.36506 0.38121 0.39525 0.44405 0.44800 0.45692 0.47277 0.48497 0.48616 0.49634 0.53399 0.54039 0.54456 0.54613 0.72098 1.01920 1.58195 Angle between quadratic step and forces= 76.06 degrees. 1 2 3 0.00197793 0.00001053 0.00000000 0.00000998 0.00000393 0.00000393 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 1.91054 2.00855 1.92529 2.98794 2.68684 1.81558 1.81503 1.84183 3.25495 2.97400 1.82025 2.80937 3.33552 1.87420 3.22320 1.81842 1.85176 3.21263 1.84752 1.86370 1.84050 1.83576 2.60272 2.69064 2.70335 1.89467 1.85591 1.87656 1.87556 2.34004 1.83003 2.00068 1.99341 1.90276 2.24196 1.76867 1.90104 1.86929 1.90827 1.90539 1.84652 1.82982 1.99866 1.81417 1.93012 1.89868 1.87664 1.94089 1.94272 1.87243 2.34492 2.39792 2.96147 3.13612 3.15688 2.80793 2.83270 2.85231 2.84374 3.34085 3.21065 2.95680 3.20241 3.33827 3.24373 3.16416 1.37493 -2.63645 -2.93261 -0.66081 0.96837 -1.17786 2.91435 0.76811 1.12521 3.12643 -0.85716 1.14406 -2.93934 -0.96574 -0.68272 1.29088 1.70027 -0.84165 -2.62058 -0.48420 1.53828 -0.35738 1.77899 -2.48171 -0.76534 1.13945 -3.12716 -1.22237 -3.05315 1.79873 -2.35460 -0.22645 -0.69395 -2.81041 1.34577 -0.00003 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00006 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00002 -0.00003 -0.00000 0.00002 0.00000 -0.00006 0.00000 0.00002 0.00002 0.00007 -0.00002 -0.00006 -0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00004 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00036 0.00106 -0.00045 0.00126 -0.00225 -0.00002 0.00007 -0.00003 -0.00183 0.00246 -0.00002 -0.00005 0.00101 -0.00002 -0.00012 0.00003 -0.00000 0.00086 0.00009 0.00032 0.00005 0.00000 -0.00009 -0.00006 0.00038 0.00039 -0.00027 0.00007 -0.00008 -0.00558 -0.00032 -0.00057 -0.00139 0.00039 0.00251 0.00126 0.00048 -0.00001 -0.00114 0.00051 0.00029 0.00014 -0.00150 -0.00010 0.00031 -0.00028 -0.00008 0.00027 0.00002 -0.00028 0.00416 -0.00203 -0.00033 0.00020 -0.00020 -0.00374 -0.00072 0.00021 0.00177 0.00047 -0.00041 -0.00057 0.00197 0.00013 -0.00036 0.00128 0.00080 -0.00049 0.00102 -0.00028 0.00394 -0.00022 0.00387 -0.00029 -0.00036 -0.00030 -0.00038 -0.00031 0.00619 0.00565 -0.00045 -0.00098 -0.01170 -0.00175 0.00257 0.00292 0.00241 0.00099 0.00134 0.00083 0.00039 -0.00025 -0.00425 -0.00489 0.00118 0.00403 0.00440 0.00441 -0.00234 -0.00268 -0.00285 -0.00036 0.00106 -0.00046 0.00126 -0.00225 -0.00002 0.00007 -0.00002 -0.00183 0.00245 -0.00002 -0.00005 0.00102 -0.00002 -0.00012 0.00003 -0.00000 0.00086 0.00009 0.00032 0.00005 0.00000 -0.00009 -0.00005 0.00038 0.00039 -0.00027 0.00007 -0.00011 -0.00559 -0.00033 -0.00057 -0.00139 0.00039 0.00251 0.00125 0.00047 -0.00001 -0.00114 0.00051 0.00028 0.00014 -0.00150 -0.00010 0.00031 -0.00027 -0.00008 0.00027 0.00002 -0.00028 0.00416 -0.00203 -0.00033 0.00020 -0.00019 -0.00372 -0.00072 0.00021 0.00177 0.00047 -0.00042 -0.00057 0.00197 0.00013 -0.00036 0.00128 0.00080 -0.00049 0.00102 -0.00027 0.00394 -0.00022 0.00387 -0.00030 -0.00036 -0.00029 -0.00038 -0.00032 0.00618 0.00565 -0.00045 -0.00098 -0.01171 -0.00175 0.00257 0.00292 0.00241 0.00099 0.00135 0.00083 0.00039 -0.00025 -0.00425 -0.00489 0.00118 0.00403 0.00441 0.00441 -0.00234 -0.00268 -0.00284 1.91018 2.00961 1.92484 2.98920 2.68460 1.81556 1.81511 1.84181 3.25312 2.97645 1.82023 2.80932 3.33653 1.87418 3.22308 1.81845 1.85175 3.21349 1.84761 1.86402 1.84055 1.83576 2.60263 2.69058 2.70373 1.89507 1.85564 1.87663 1.87545 2.33446 1.82970 2.00012 1.99202 1.90315 2.24447 1.76992 1.90151 1.86928 1.90714 1.90590 1.84680 1.82996 1.99716 1.81407 1.93044 1.89841 1.87656 1.94116 1.94273 1.87215 2.34908 2.39589 2.96113 3.13632 3.15669 2.80420 2.83199 2.85252 2.84551 3.34132 3.21023 2.95624 3.20439 3.33840 3.24337 3.16544 1.37573 -2.63694 -2.93159 -0.66108 0.97232 -1.17808 2.91822 0.76782 1.12486 3.12614 -0.85754 1.14375 -2.93316 -0.96009 -0.68317 1.28990 1.68856 -0.84340 -2.61801 -0.48128 1.54069 -0.35639 1.78034 -2.48088 -0.76495 1.13920 -3.13141 -1.22726 -3.05197 1.80276 -2.35019 -0.22205 -0.69629 -2.81309 1.34293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000021 0.006704 0.001976 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.724301e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 337 A 326 A 326 508 337 51 51 817.3363946569 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) -0.0266472287 0.000000 1.011013 0.000000 1.062877 1.683987 0.000000 3.304618 2.304899 3.666204 0.000000 3.966551 4.862762 3.247064 6.883641 0.000000 4.917454 5.802299 4.175174 7.779573 0.960475 0.000000 2.582190 2.970829 3.027001 4.700228 4.491960 5.246875 0.000000 1.018822 1.624676 1.679179 3.771319 3.975196 4.880625 1.573771 0.000000 3.723974 4.661403 3.203441 6.783426 0.974657 1.560216 3.770211 3.501670 0.000000 3.144394 3.451403 3.786666 5.066151 5.244723 5.988554 0.963237 2.160590 4.459383 0.000000 2.570331 1.581150 3.078602 0.960762 6.273278 7.180849 3.759438 2.890168 6.070352 4.107048 0.000000 2.847014 2.024901 3.206764 1.588924 6.203142 7.059577 3.423045 2.906344 5.948729 3.846296 0.991785 0.000000 3.984814 4.121037 3.335362 4.980380 4.199149 4.664697 3.824888 3.810284 4.133485 4.747345 4.527383 3.872040 0.000000 4.929681 5.047595 4.226628 5.727856 4.705850 5.013865 4.699632 4.768051 4.721876 5.604408 5.358083 4.661874 0.962266 0.000000 3.942399 4.240295 3.400436 5.413691 3.860700 4.294216 3.258674 3.548607 3.603129 4.164426 4.812445 4.152243 0.979907 1.562296 0.000000 2.483430 2.957277 1.421817 4.494520 2.680766 3.460721 3.954231 2.930472 2.987431 4.838082 4.082067 4.046510 2.790012 3.489781 3.036541 0.000000 2.933701 3.255829 1.974314 4.524964 3.070754 3.725890 3.873627 3.162056 3.276250 4.815726 4.115235 3.851029 1.843613 2.518902 2.234195 0.977667 0.000000 2.962879 3.653767 1.978678 5.408943 1.722446 2.488145 4.136655 3.260134 2.185738 5.005598 4.925790 4.881699 3.176008 3.788741 3.200286 0.986229 1.566358 0.000000 3.464828 3.060000 3.596199 3.254759 5.918603 6.650145 2.892022 3.100438 5.550197 3.437198 2.655829 1.705645 2.877578 3.580095 2.984859 4.135992 3.614350 4.813304 0.000000 3.152061 2.970497 3.401519 3.739886 5.489521 6.222980 1.979146 2.534358 4.988914 2.507670 2.953346 2.169979 3.018818 3.806732 2.816193 4.087684 3.658631 4.615885 0.973949 0.000000 3.607959 3.344218 3.448571 3.674489 5.455298 6.115985 3.200242 3.325241 5.184275 3.925392 3.174393 2.286466 1.967334 2.622369 2.237655 3.650029 2.960859 4.307036 0.971441 1.532406 0.000000 3.479066 4.106917 3.568796 5.966384 3.800172 4.361756 1.486657 2.570232 2.942215 2.017763 5.065033 4.663516 3.751384 4.480569 2.918305 4.082848 3.932285 3.945168 3.818958 2.944650 3.809457 0.000000 4.685250 5.264047 4.902032 7.031549 4.870371 5.291940 2.355237 3.711931 3.935717 2.347883 6.099166 5.663299 4.889910 5.513856 3.986363 5.455168 5.282206 5.262977 4.701439 3.766614 4.807593 1.377300 0.000000 3.338521 4.215548 3.284213 6.362374 2.703838 3.282715 2.366598 2.676561 1.765080 2.873559 5.501215 5.305310 4.220344 4.950781 3.480553 3.690623 3.825990 3.274538 4.779270 3.996580 4.669848 1.423823 2.311463 0.000000 3.957138 4.464397 3.723302 6.044046 3.751848 4.177098 2.353154 3.219006 3.098753 3.103537 5.246991 4.661445 2.650813 3.217999 1.700052 3.797960 3.335194 3.703485 3.482899 2.832709 3.150219 1.430551 2.318505 2.298691 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1569,.6266,-1.6228;-2.1298,.3901,-1.4826;-.898,1.407,-.9493;-4.3454,.1608,-.8902;2.0936,2.5457,-.4041;2.8698,2.9252,.0153;.0654,-1.4515,-.6982;-.6204,-.1979,-1.3576;2.2751,1.5999,-.554;.105,-2.2309,-1.263;-3.4871,-.258,-.9951;-3.2139,-.6532,-.1275;-.5909,.8079,2.3174;-.4798,1.0519,3.2416;.1888,.2703,2.0656;-.549,2.3883,.0186;-.6264,2.0023,.9135;.4019,2.6263,-.0898;-2.1909,-1.2506,1.0996;-1.3962,-1.5633,.6315;-1.8528,-.5729,1.708;1.4191,-1.1851,-.1445;2.1982,-2.3194,-.203;2.0109,-.1156,-.8747;1.2525,-.738,1.2041; 0.7494755 0.5660542 0.4677841 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= 1.48D-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 -860.029990086952 -860.029990087 1 8.574110585438e+02 -3.674890376660e+03 1.140139580601e+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= 3.54D+01 1.03D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 1.80D-14 1.28D-09 XBig12= 1.95D+00 2.13D-01. 75 vectors produced by pass 2 Test12= 1.80D-14 1.28D-09 XBig12= 3.21D-02 1.58D-02. 75 vectors produced by pass 3 Test12= 1.80D-14 1.28D-09 XBig12= 1.01D-04 8.14D-04. 75 vectors produced by pass 4 Test12= 1.80D-14 1.28D-09 XBig12= 1.78D-07 3.17D-05. 57 vectors produced by pass 5 Test12= 1.80D-14 1.28D-09 XBig12= 1.83D-10 1.00D-06. 6 vectors produced by pass 6 Test12= 1.80D-14 1.28D-09 XBig12= 1.54D-13 2.88D-08. 1 vectors produced by pass 7 Test12= 1.80D-14 1.28D-09 XBig12= 1.03D-16 1.42D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 439 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 79.935 1.220 75.619 0.745 1.756 71.181 90.616 -0.315 89.518 0.668 3.060 87.202 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5439.700S Tue Apr 25 02:46:08 2023 -24.64938 -24.64248 -24.63041 -19.19289 -19.16845 -19.15513 -19.14997 -19.14444 -19.14425 -19.13599 -6.85850 -1.19821 -1.15731 -1.15116 -1.10008 -1.05868 -1.04691 -1.04131 -1.02913 -1.02764 -1.01946 -0.60164 -0.59579 -0.59415 -0.58030 -0.57094 -0.56600 -0.55712 -0.54512 -0.52389 -0.50304 -0.49763 -0.46809 -0.45232 -0.43717 -0.42624 -0.42412 -0.41959 -0.41428 -0.40527 -0.39712 -0.38997 -0.38803 -0.36711 -0.36297 -0.36072 -0.35501 -0.35187 -0.34107 -0.33824 -0.33211 -0.02034 0.00497 0.01467 0.02018 0.04866 0.06138 0.07251 0.07854 0.08354 0.09994 0.10923 0.11427 0.12151 0.13025 0.13396 0.13761 0.14090 0.15116 0.15612 0.15964 0.16813 0.17793 0.18831 0.19753 0.19865 0.20518 0.21472 0.21781 0.22590 0.23032 0.23831 0.24218 0.24563 0.24872 0.25640 0.26057 0.26964 0.27509 0.28549 0.29096 0.29415 0.30065 0.30656 0.30915 0.31392 0.32072 0.32538 0.33730 0.34016 0.35104 0.36755 0.36861 0.39098 0.40309 0.42727 0.43111 0.45497 0.46955 0.47806 0.48390 0.49304 0.49900 0.50745 0.52191 0.52696 0.53188 0.53622 0.53741 0.55434 0.56034 0.57311 0.58331 0.59009 0.61047 0.62439 0.62646 0.62742 0.67497 0.68459 0.78704 0.90961 0.91923 0.93344 0.95043 0.96480 0.96997 0.98595 0.99886 1.00540 1.01174 1.01670 1.02553 1.03181 1.03834 1.04445 1.06396 1.07268 1.07940 1.09792 1.10512 1.12001 1.13735 1.16258 1.19942 1.22789 1.24919 1.27095 1.28318 1.29179 1.29869 1.30709 1.32927 1.33309 1.34658 1.35548 1.36757 1.36863 1.38437 1.39142 1.40840 1.41109 1.42015 1.43165 1.43961 1.45135 1.45744 1.46503 1.47939 1.48354 1.49403 1.51709 1.52002 1.54915 1.55379 1.57367 1.58082 1.61766 1.62240 1.62822 1.64823 1.69401 1.70383 1.72906 1.74138 1.76065 1.77586 1.82475 1.84231 1.85153 1.99174 1.99761 2.00252 2.02643 2.03291 2.05419 2.09151 2.10317 2.17071 2.18974 2.21049 2.22931 2.26036 2.26999 2.27772 2.31658 2.35152 2.35871 2.38378 2.41610 2.44515 2.45696 2.47311 2.49515 2.58703 2.64533 2.65472 2.66550 2.67530 2.71691 2.73698 2.75540 2.78146 2.83750 2.85549 3.04567 3.07545 3.09521 3.10130 3.10979 3.11178 3.13194 3.14431 3.14982 3.17926 3.20261 3.20642 3.22511 3.27347 3.28108 3.28664 3.29466 3.30002 3.32819 3.34258 3.48455 3.54196 3.65946 3.69053 3.69957 3.71929 3.73489 3.79043 3.80139 3.80649 3.81669 3.82775 3.83489 3.84510 3.87224 3.87831 3.88500 3.89374 3.90405 3.91011 3.91782 3.93442 3.97112 4.00134 4.09421 4.23945 4.24689 4.36859 4.66683 4.66965 4.94006 4.94775 4.96604 4.99308 5.02015 5.05190 5.13596 5.29482 5.30783 5.36451 5.37981 5.40043 5.45451 5.55001 5.63049 5.63966 5.64614 5.66700 5.68502 5.69642 5.79407 6.31348 6.34864 6.35664 6.39372 6.43060 6.45204 6.49694 6.64877 6.68466 14.56067 49.83480 49.86534 49.88579 49.89136 49.90524 49.93492 49.95512 66.83648 66.84312 66.86024 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 -0.616906 0.449095 0.474511 0.300088 -0.637257 0.292877 -0.977239 0.459637 0.309523 0.315180 -0.674511 0.375154 -0.659782 0.313224 0.299320 -0.703252 0.364506 0.419877 -0.570633 0.316117 0.315726 1.099612 -0.344659 -0.435081 -0.485128 -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 0.766337 -0.034858 -0.662059 0.000731 -0.047237 0.081130 0.061211 1.099612 -0.344659 -0.435081 -0.485128 -0.00000 -1.14642642e+00 1.18951608e+00 8.36124731e-01 7.99349305e+01 1.21994733e+00 7.56189772e+01 7.44617356e-01 1.75592202e+00 7.11811840e+01 -4.0026 -0.0003 0.0006 0.0010 1.4879 3.4960 30.7787 43.2019 51.8312 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 30.7691 43.2003 51.8300 58.9335 69.8855 76.7625 95.8807 109.3770 134.9578 150.5726 174.7725 180.4045 191.5300 219.6298 242.1675 256.2799 263.5680 286.8401 321.7861 330.9321 350.0706 361.4259 391.1212 396.5841 423.4764 437.0117 481.1424 489.0482 514.9294 516.9360 554.3918 571.5677 621.2827 639.2226 718.2775 741.5820 748.2271 789.0094 842.2007 851.5632 926.3124 946.5865 978.7811 998.5477 1029.5756 1088.8924 1227.8147 1444.6382 1622.6540 1626.7845 1646.3890 1694.2559 1711.6207 1778.0539 1801.1132 2134.5622 2819.1472 3009.2054 3309.3461 3417.5016 3531.1564 3588.8476 3641.5352 3650.8856 3715.7726 3852.5162 3879.0265 3894.6987 3904.0216 10.9679 6.1615 6.3846 5.8235 5.0105 8.2764 5.9558 6.9932 5.3809 1.2432 4.9375 5.0467 5.4377 5.4072 1.7526 5.4267 2.4439 5.7055 4.9871 1.3389 4.8085 4.3118 1.4765 1.5057 1.6666 1.1660 1.1423 4.2217 4.9810 8.2390 1.2418 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0.000064252 0.000015866 -0.000010828 -0.000018880 -0.000018290 -0.000031096 0.000003849 0.000030394 0.000020477 0.000016551 -0.000030121 0.000032474 -0.000027096 0.000020753 0.000012060 0.000012175 0.000000042 -0.000023456 -0.000020031 0.000007978 -0.000015626 0.000007248 -0.000004167 -0.000005938 0.000025738 0.000006157 -0.000008340 -0.000012089 0.000033370 -0.000003299 -0.000002342 0.000017102 0.000051535 0.000009098 -0.000015611 -0.000025752 0.000018074 -0.000007648 0.000007328 -0.000059079 -0.000006543 0.000003925 0.000013497 -0.000008450 -0.000003455 -0.000008840 0.000010480 0.000010567 -0.000009684 -0.000101450 0.000071893 -0.000003909 -0.000001662 -0.000008163 0.000005370 0.000046727 -0.000054740 0.000019746 0.000014152 -0.000018755 -0.000027610 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:1.0601,1.4961,1.1231;1.5975,1.0609,1.8606;1.5242,1.2775,.1922;3.0782,-.0447,3.2383;.305,1.9205,-2.7477;.0889,1.876,-3.6825;-1.1078,.0934,1.105;.1487,1.0408,1.1258;-.5046,1.7047,-2.2498;-1.7639,.2818,1.7846;2.169,.0649,2.9476;1.8318,-.805,2.6113;1.3801,-1.7917,-1.1056;1.611,-2.4848,-1.7318;.4212,-1.6181,-1.2084;2.1094,.9007,-1.0476;2.0283,-.0667,-1.1631;1.5931,1.3035,-1.7851;.8821,-1.9112,1.7261;.0371,-1.4507,1.5764;1.2093,-2.0969,.8304;-1.7872,.0104,-.2147;-3.1331,-.2322,-.0522;-1.5647,1.2259,-.9222;-1.1564,-1.036,-.9589; Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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:1.0601,1.4961,1.1231;1.5975,1.0609,1.8606;1.5242,1.2775,.1923;3.0782,-.0447,3.2383;.305,1.9205,-2.7477;.0888,1.876,-3.6825;-1.1078,.0934,1.105;.1487,1.0408,1.1258;-.5046,1.7047,-2.2498;-1.7639,.2818,1.7846;2.169,.0649,2.9476;1.8318,-.805,2.6113;1.3801,-1.7917,-1.1056;1.611,-2.4848,-1.7318;.4212,-1.6181,-1.2084;2.1094,.9007,-1.0476;2.0283,-.0667,-1.1631;1.5931,1.3035,-1.7851;.8821,-1.9112,1.7261;.0371,-1.4507,1.5764;1.2093,-2.0969,.8304;-1.7872,.0104,-.2147;-3.1331,-.2322,-.0522;-1.5647,1.2259,-.9222;-1.1564,-1.036,-.9589; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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/ CONF100 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 51 817.3363946569 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) -0.0266472287 0.000000 1.011013 0.000000 1.062877 1.683987 0.000000 3.304618 2.304899 3.666204 0.000000 3.966551 4.862762 3.247064 6.883641 0.000000 4.917454 5.802299 4.175174 7.779573 0.960475 0.000000 2.582190 2.970829 3.027001 4.700228 4.491960 5.246875 0.000000 1.018822 1.624676 1.679179 3.771319 3.975196 4.880625 1.573771 0.000000 3.723974 4.661403 3.203441 6.783426 0.974657 1.560216 3.770211 3.501670 0.000000 3.144394 3.451403 3.786666 5.066151 5.244723 5.988554 0.963237 2.160590 4.459383 0.000000 2.570331 1.581150 3.078602 0.960762 6.273278 7.180849 3.759438 2.890168 6.070352 4.107048 0.000000 2.847014 2.024901 3.206764 1.588924 6.203142 7.059577 3.423045 2.906344 5.948729 3.846296 0.991785 0.000000 3.984814 4.121037 3.335362 4.980380 4.199149 4.664697 3.824888 3.810284 4.133485 4.747345 4.527383 3.872040 0.000000 4.929681 5.047595 4.226628 5.727856 4.705850 5.013865 4.699632 4.768051 4.721876 5.604408 5.358083 4.661874 0.962266 0.000000 3.942399 4.240295 3.400436 5.413691 3.860700 4.294216 3.258674 3.548607 3.603129 4.164426 4.812445 4.152243 0.979907 1.562296 0.000000 2.483430 2.957277 1.421817 4.494520 2.680766 3.460721 3.954231 2.930472 2.987431 4.838082 4.082067 4.046510 2.790012 3.489781 3.036541 0.000000 2.933701 3.255829 1.974314 4.524964 3.070754 3.725890 3.873627 3.162056 3.276250 4.815726 4.115235 3.851029 1.843613 2.518902 2.234195 0.977667 0.000000 2.962879 3.653767 1.978678 5.408943 1.722446 2.488145 4.136655 3.260134 2.185738 5.005598 4.925790 4.881699 3.176008 3.788741 3.200286 0.986229 1.566358 0.000000 3.464828 3.060000 3.596199 3.254759 5.918603 6.650145 2.892022 3.100438 5.550197 3.437198 2.655829 1.705645 2.877578 3.580095 2.984859 4.135992 3.614350 4.813304 0.000000 3.152061 2.970497 3.401519 3.739886 5.489521 6.222980 1.979146 2.534358 4.988914 2.507670 2.953346 2.169979 3.018818 3.806732 2.816193 4.087684 3.658631 4.615885 0.973949 0.000000 3.607959 3.344218 3.448571 3.674489 5.455298 6.115985 3.200242 3.325241 5.184275 3.925392 3.174393 2.286466 1.967334 2.622369 2.237655 3.650029 2.960859 4.307036 0.971441 1.532406 0.000000 3.479066 4.106917 3.568796 5.966384 3.800172 4.361756 1.486657 2.570232 2.942215 2.017763 5.065033 4.663516 3.751384 4.480569 2.918305 4.082848 3.932285 3.945168 3.818958 2.944650 3.809457 0.000000 4.685250 5.264047 4.902032 7.031549 4.870371 5.291940 2.355237 3.711931 3.935717 2.347883 6.099166 5.663299 4.889910 5.513856 3.986363 5.455168 5.282206 5.262977 4.701439 3.766614 4.807593 1.377300 0.000000 3.338521 4.215548 3.284213 6.362374 2.703838 3.282715 2.366598 2.676561 1.765080 2.873559 5.501215 5.305310 4.220344 4.950781 3.480553 3.690623 3.825990 3.274538 4.779270 3.996580 4.669848 1.423823 2.311463 0.000000 3.957138 4.464397 3.723302 6.044046 3.751848 4.177098 2.353154 3.219006 3.098753 3.103537 5.246991 4.661445 2.650813 3.217999 1.700052 3.797960 3.335194 3.703485 3.482899 2.832709 3.150219 1.430551 2.318505 2.298691 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1569,.6266,-1.6228;-2.1298,.3901,-1.4826;-.898,1.407,-.9493;-4.3454,.1608,-.8902;2.0936,2.5457,-.4041;2.8698,2.9252,.0153;.0654,-1.4515,-.6982;-.6204,-.1979,-1.3576;2.2751,1.5999,-.554;.105,-2.2309,-1.263;-3.4871,-.258,-.9951;-3.2139,-.6532,-.1275;-.5909,.8079,2.3174;-.4798,1.0519,3.2416;.1888,.2703,2.0656;-.549,2.3883,.0186;-.6264,2.0023,.9135;.4019,2.6263,-.0898;-2.1909,-1.2506,1.0996;-1.3962,-1.5633,.6315;-1.8528,-.5729,1.708;1.4191,-1.1851,-.1445;2.1982,-2.3194,-.203;2.0109,-.1156,-.8747;1.2525,-.738,1.2041; 0.7494755 0.5660542 0.4677841 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= 1.48D-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 -860.029990086921 -860.029990087 1 8.574110665107e+02 -3.674890379564e+03 1.140139575538e+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. PT86.300S Tue Apr 25 02:46:21 2023 -24.64938 -24.64248 -24.63041 -19.19289 -19.16845 -19.15513 -19.14997 -19.14444 -19.14425 -19.13599 -6.85850 -1.19821 -1.15731 -1.15116 -1.10008 -1.05868 -1.04691 -1.04131 -1.02913 -1.02764 -1.01946 -0.60164 -0.59579 -0.59415 -0.58030 -0.57094 -0.56600 -0.55712 -0.54512 -0.52389 -0.50304 -0.49763 -0.46809 -0.45232 -0.43717 -0.42624 -0.42412 -0.41959 -0.41428 -0.40527 -0.39712 -0.38997 -0.38803 -0.36711 -0.36297 -0.36072 -0.35501 -0.35187 -0.34107 -0.33824 -0.33211 -0.02034 0.00497 0.01467 0.02018 0.04866 0.06138 0.07251 0.07854 0.08354 0.09994 0.10923 0.11427 0.12151 0.13025 0.13396 0.13761 0.14090 0.15116 0.15612 0.15964 0.16813 0.17793 0.18831 0.19753 0.19865 0.20518 0.21472 0.21781 0.22590 0.23032 0.23831 0.24218 0.24563 0.24872 0.25640 0.26057 0.26964 0.27509 0.28549 0.29096 0.29415 0.30065 0.30656 0.30915 0.31392 0.32072 0.32538 0.33730 0.34016 0.35104 0.36755 0.36861 0.39098 0.40309 0.42727 0.43111 0.45497 0.46955 0.47806 0.48390 0.49304 0.49900 0.50745 0.52191 0.52696 0.53188 0.53622 0.53741 0.55434 0.56034 0.57311 0.58331 0.59009 0.61047 0.62439 0.62646 0.62742 0.67497 0.68459 0.78704 0.90961 0.91923 0.93344 0.95043 0.96480 0.96997 0.98595 0.99886 1.00540 1.01174 1.01670 1.02553 1.03181 1.03834 1.04445 1.06396 1.07268 1.07940 1.09792 1.10512 1.12001 1.13735 1.16258 1.19942 1.22789 1.24919 1.27095 1.28318 1.29179 1.29869 1.30709 1.32927 1.33309 1.34658 1.35548 1.36757 1.36863 1.38437 1.39142 1.40840 1.41109 1.42015 1.43165 1.43961 1.45135 1.45744 1.46503 1.47939 1.48354 1.49403 1.51709 1.52002 1.54915 1.55379 1.57367 1.58082 1.61766 1.62240 1.62822 1.64823 1.69401 1.70383 1.72906 1.74138 1.76065 1.77586 1.82475 1.84231 1.85153 1.99174 1.99761 2.00252 2.02643 2.03291 2.05419 2.09151 2.10317 2.17071 2.18974 2.21049 2.22931 2.26036 2.26999 2.27772 2.31658 2.35152 2.35871 2.38378 2.41610 2.44515 2.45696 2.47311 2.49515 2.58703 2.64533 2.65472 2.66550 2.67530 2.71691 2.73698 2.75540 2.78146 2.83750 2.85549 3.04567 3.07545 3.09521 3.10130 3.10979 3.11178 3.13194 3.14431 3.14982 3.17926 3.20261 3.20642 3.22511 3.27347 3.28108 3.28664 3.29466 3.30002 3.32819 3.34257 3.48455 3.54196 3.65946 3.69053 3.69957 3.71929 3.73489 3.79043 3.80139 3.80649 3.81669 3.82775 3.83489 3.84510 3.87224 3.87831 3.88500 3.89374 3.90405 3.91011 3.91782 3.93442 3.97112 4.00134 4.09421 4.23945 4.24689 4.36859 4.66683 4.66965 4.94006 4.94775 4.96604 4.99308 5.02015 5.05190 5.13596 5.29482 5.30783 5.36451 5.37981 5.40043 5.45451 5.55001 5.63049 5.63966 5.64614 5.66700 5.68502 5.69642 5.79407 6.31348 6.34864 6.35664 6.39372 6.43060 6.45204 6.49694 6.64877 6.68466 14.56067 49.83480 49.86534 49.88579 49.89136 49.90524 49.93492 49.95512 66.83648 66.84312 66.86024 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 -0.616906 0.449096 0.474511 0.300088 -0.637258 0.292877 -0.977239 0.459637 0.309523 0.315180 -0.674511 0.375154 -0.659782 0.313224 0.299321 -0.703252 0.364506 0.419877 -0.570633 0.316117 0.315727 1.099612 -0.344659 -0.435081 -0.485128 -0.00000 -2.9139 3.0234 2.1252 4.7062 -62.3189 -72.3380 -61.4151 6.6825 3.5677 9.8469 3.0385 -6.9807 3.9422 6.6825 3.5677 9.8469 -38.1534 -1.5584 43.9273 13.8826 54.8923 -0.3556 0.9824 7.6649 0.7845 4.3074 -1062.8746 -1000.9765 -449.9490 24.3151 56.6324 79.8667 56.8685 -16.5190 64.7613 -403.6149 -360.7409 -248.0283 5.9166 25.8451 -25.0538 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Wavefunction 7H2O-BF3/ CONF100 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0299901 RMSD=2.457e-09 Dipole=1.7582848,-0.503532,-0.2885093 Quadrupole=-5.2364696,-3.9261916,9.1626613,-5.2290964,0.3477095,3.8432998 PG=C01 [X(B1F3H14O7)] 0 1.0600971035 1.4961033101 1.1231073193 0 1.5975092817 1.0609394913 1.8606484483 0 1.5242249933 1.2774755765 0.1922498507 0 3.0781673408 -0.0446654292 3.2382729745 0 0.3049622661 1.9205177462 -2.7477025355 0 0.0888504788 1.8759646703 -3.6824876269 0 -1.1077940622 0.0933817899 1.1050103025 0 0.1486692364 1.0408125557 1.1257805943 0 -0.5046106373 1.7046660878 -2.2497513285 0 -1.7639419289 0.2818143712 1.7845608016 0 2.1690234593 0.0649452597 2.9475715539 0 1.8317823347 -0.8050242596 2.6113284604 0 1.3801325841 -1.7916557853 -1.1055606555 0 1.611025547 -2.4848331855 -1.7317785069 0 0.4212103709 -1.6181285562 -1.2083930675 0 2.1094280622 0.9007285877 -1.0475739202 0 2.0282578479 -0.0666840884 -1.1631479118 0 1.5931429498 1.3034914136 -1.7850564009 0 0.8821020395 -1.9112110062 1.7260689697 0 0.0370705456 -1.4506557395 1.5764466698 0 1.2093077854 -2.0968680971 0.8304323148 0 -1.7871626359 0.0104409711 -0.2147350361 0 -3.1331445408 -0.2321846758 -0.0521867479 0 -1.5647032012 1.2258946593 -0.9221636897 0 -1.1564401812 -1.035952934 -0.9588624833 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0601,1.4961,1.1231;1.5975,1.0609,1.8606;1.5242,1.2775,.1923;3.0782,-.0447,3.2383;.305,1.9205,-2.7477;.0888,1.876,-3.6825;-1.1078,.0934,1.105;.1487,1.0408,1.1258;-.5046,1.7047,-2.2498;-1.7639,.2818,1.7846;2.169,.0649,2.9476;1.8318,-.805,2.6113;1.3801,-1.7917,-1.1056;1.611,-2.4848,-1.7318;.4212,-1.6181,-1.2084;2.1094,.9007,-1.0476;2.0283,-.0667,-1.1631;1.5931,1.3035,-1.7851;.8821,-1.9112,1.7261;.0371,-1.4507,1.5764;1.2093,-2.0969,.8304;-1.7872,.0104,-.2147;-3.1331,-.2322,-.0522;-1.5647,1.2259,-.9222;-1.1564,-1.036,-.9589; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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/ CONF100 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 51 817.3363946569 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) -0.0266472287 0.000000 1.011013 0.000000 1.062877 1.683987 0.000000 3.304618 2.304899 3.666204 0.000000 3.966551 4.862762 3.247064 6.883641 0.000000 4.917454 5.802299 4.175174 7.779573 0.960475 0.000000 2.582190 2.970829 3.027001 4.700228 4.491960 5.246875 0.000000 1.018822 1.624676 1.679179 3.771319 3.975196 4.880625 1.573771 0.000000 3.723974 4.661403 3.203441 6.783426 0.974657 1.560216 3.770211 3.501670 0.000000 3.144394 3.451403 3.786666 5.066151 5.244723 5.988554 0.963237 2.160590 4.459383 0.000000 2.570331 1.581150 3.078602 0.960762 6.273278 7.180849 3.759438 2.890168 6.070352 4.107048 0.000000 2.847014 2.024901 3.206764 1.588924 6.203142 7.059577 3.423045 2.906344 5.948729 3.846296 0.991785 0.000000 3.984814 4.121037 3.335362 4.980380 4.199149 4.664697 3.824888 3.810284 4.133485 4.747345 4.527383 3.872040 0.000000 4.929681 5.047595 4.226628 5.727856 4.705850 5.013865 4.699632 4.768051 4.721876 5.604408 5.358083 4.661874 0.962266 0.000000 3.942399 4.240295 3.400436 5.413691 3.860700 4.294216 3.258674 3.548607 3.603129 4.164426 4.812445 4.152243 0.979907 1.562296 0.000000 2.483430 2.957277 1.421817 4.494520 2.680766 3.460721 3.954231 2.930472 2.987431 4.838082 4.082067 4.046510 2.790012 3.489781 3.036541 0.000000 2.933701 3.255829 1.974314 4.524964 3.070754 3.725890 3.873627 3.162056 3.276250 4.815726 4.115235 3.851029 1.843613 2.518902 2.234195 0.977667 0.000000 2.962879 3.653767 1.978678 5.408943 1.722446 2.488145 4.136655 3.260134 2.185738 5.005598 4.925790 4.881699 3.176008 3.788741 3.200286 0.986229 1.566358 0.000000 3.464828 3.060000 3.596199 3.254759 5.918603 6.650145 2.892022 3.100438 5.550197 3.437198 2.655829 1.705645 2.877578 3.580095 2.984859 4.135992 3.614350 4.813304 0.000000 3.152061 2.970497 3.401519 3.739886 5.489521 6.222980 1.979146 2.534358 4.988914 2.507670 2.953346 2.169979 3.018818 3.806732 2.816193 4.087684 3.658631 4.615885 0.973949 0.000000 3.607959 3.344218 3.448571 3.674489 5.455298 6.115985 3.200242 3.325241 5.184275 3.925392 3.174393 2.286466 1.967334 2.622369 2.237655 3.650029 2.960859 4.307036 0.971441 1.532406 0.000000 3.479066 4.106917 3.568796 5.966384 3.800172 4.361756 1.486657 2.570232 2.942215 2.017763 5.065033 4.663516 3.751384 4.480569 2.918305 4.082848 3.932285 3.945168 3.818958 2.944650 3.809457 0.000000 4.685250 5.264047 4.902032 7.031549 4.870371 5.291940 2.355237 3.711931 3.935717 2.347883 6.099166 5.663299 4.889910 5.513856 3.986363 5.455168 5.282206 5.262977 4.701439 3.766614 4.807593 1.377300 0.000000 3.338521 4.215548 3.284213 6.362374 2.703838 3.282715 2.366598 2.676561 1.765080 2.873559 5.501215 5.305310 4.220344 4.950781 3.480553 3.690623 3.825990 3.274538 4.779270 3.996580 4.669848 1.423823 2.311463 0.000000 3.957138 4.464397 3.723302 6.044046 3.751848 4.177098 2.353154 3.219006 3.098753 3.103537 5.246991 4.661445 2.650813 3.217999 1.700052 3.797960 3.335194 3.703485 3.482899 2.832709 3.150219 1.430551 2.318505 2.298691 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1569,.6266,-1.6228;-2.1298,.3901,-1.4826;-.898,1.407,-.9493;-4.3454,.1608,-.8902;2.0936,2.5457,-.4041;2.8698,2.9252,.0153;.0654,-1.4515,-.6982;-.6204,-.1979,-1.3576;2.2751,1.5999,-.554;.105,-2.2309,-1.263;-3.4871,-.258,-.9951;-3.2139,-.6532,-.1275;-.5909,.8079,2.3174;-.4798,1.0519,3.2416;.1888,.2703,2.0656;-.549,2.3883,.0186;-.6264,2.0023,.9135;.4019,2.6263,-.0898;-2.1909,-1.2506,1.0996;-1.3962,-1.5633,.6315;-1.8528,-.5729,1.708;1.4191,-1.1851,-.1445;2.1982,-2.3194,-.203;2.0109,-.1156,-.8747;1.2525,-.738,1.2041; 0.7494755 0.5660542 0.4677841 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= 1.48D-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 -860.029990086922 -860.029990087 1 8.574110665107e+02 -3.674890379564e+03 1.140139575538e+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 7.6344 162.40 0.0314 0.000 51 52 0.69116 -859.749430317 2 Singlet-A 7.8388 158.17 0.0429 0.000 50 52 0.63465 50 53 0.16166 50 54 -0.22517 3 Singlet-A 7.8628 157.68 0.0059 0.000 49 52 0.66558 49 53 -0.16546 4 Singlet-A 8.1635 151.88 0.0389 0.000 45 52 -0.16883 46 52 0.26109 47 52 -0.11915 48 52 0.56949 5 Singlet-A 8.2352 150.55 0.0421 0.000 46 52 -0.17247 47 52 0.54680 47 53 -0.14080 47 55 0.16354 48 52 0.25352 51 53 0.11658 6 Singlet-A 8.2598 150.11 0.0496 0.000 44 52 0.11115 45 52 -0.25601 46 52 0.45127 47 52 0.23313 47 53 -0.10381 48 52 -0.26962 51 53 0.13877 7 Singlet-A 8.4331 147.02 0.0202 0.000 46 52 -0.13197 47 52 -0.15373 49 53 -0.11592 51 53 0.63809 8 Singlet-A 8.4967 145.92 0.0128 0.000 48 52 -0.14370 50 52 0.29373 50 53 -0.35387 50 54 0.45868 50 55 -0.16580 9 Singlet-A 8.5259 145.42 0.0314 0.000 45 52 0.56145 46 52 0.33336 46 53 -0.10019 51 53 0.12070 10 Singlet-A 8.5366 145.24 0.0031 0.000 45 52 -0.10044 49 52 0.18901 49 53 0.60387 49 54 0.11143 49 55 0.14339 51 53 0.12403 51 55 -0.12286 11 Singlet-A 8.6680 143.04 0.0005 0.000 44 52 0.66361 45 52 0.14098 46 52 -0.12115 12 Singlet-A 8.7302 142.02 0.0114 0.000 46 52 0.10315 47 52 0.17631 47 55 -0.11007 49 53 0.11730 51 54 0.42507 51 55 0.46706 13 Singlet-A 8.8276 140.45 0.0010 0.000 48 53 0.10245 50 53 0.56450 50 54 0.37581 50 55 -0.10502 14 Singlet-A 8.9007 139.30 0.0013 0.000 49 54 -0.15357 51 53 -0.11017 51 54 0.51719 51 55 -0.39607 15 Singlet-A 8.9811 138.05 0.0128 0.000 47 52 -0.19354 47 53 -0.27448 47 54 0.10577 47 55 0.27886 48 53 0.13401 49 53 -0.11914 49 54 0.42730 49 55 0.19084 51 54 0.11485 16 Singlet-A 8.9941 137.85 0.0052 0.000 47 52 0.15400 47 53 0.30122 47 54 -0.11622 47 55 -0.27810 49 53 -0.14008 49 54 0.41766 49 55 0.10127 51 55 -0.24539 17 Singlet-A 9.0237 137.40 0.0072 0.000 48 53 0.65276 49 54 -0.10615 50 54 -0.12385 18 Singlet-A 9.1129 136.05 0.0051 0.000 43 52 -0.23163 45 53 -0.15598 46 53 0.29431 48 54 0.16935 49 54 -0.22132 49 55 0.42323 19 Singlet-A 9.1586 135.38 0.0019 0.000 45 52 -0.12201 46 53 -0.41013 46 54 -0.11024 48 54 -0.17793 49 54 -0.12231 49 55 0.42642 20 Singlet-A 9.1965 134.82 0.0066 0.000 43 52 0.17341 45 52 0.10550 45 53 0.51416 45 54 0.10821 45 55 0.11072 46 52 0.10655 46 53 0.29642 46 55 0.11579 49 55 0.13334 PT4877.400S Tue Apr 25 02:56:39 2023 -24.64938 -24.64248 -24.63041 -19.19289 -19.16845 -19.15513 -19.14997 -19.14444 -19.14425 -19.13599 -6.85850 -1.19821 -1.15731 -1.15116 -1.10008 -1.05868 -1.04691 -1.04131 -1.02913 -1.02764 -1.01946 -0.60164 -0.59579 -0.59415 -0.58030 -0.57094 -0.56600 -0.55712 -0.54512 -0.52389 -0.50304 -0.49763 -0.46809 -0.45232 -0.43717 -0.42624 -0.42412 -0.41959 -0.41428 -0.40527 -0.39712 -0.38997 -0.38803 -0.36711 -0.36297 -0.36072 -0.35501 -0.35187 -0.34107 -0.33824 -0.33211 -0.02034 0.00497 0.01467 0.02018 0.04866 0.06138 0.07251 0.07854 0.08354 0.09994 0.10923 0.11427 0.12151 0.13025 0.13396 0.13761 0.14090 0.15116 0.15612 0.15964 0.16813 0.17793 0.18831 0.19753 0.19865 0.20518 0.21472 0.21781 0.22590 0.23032 0.23831 0.24218 0.24563 0.24872 0.25640 0.26057 0.26964 0.27509 0.28549 0.29096 0.29415 0.30065 0.30656 0.30915 0.31392 0.32072 0.32538 0.33730 0.34016 0.35104 0.36755 0.36861 0.39098 0.40309 0.42727 0.43111 0.45497 0.46955 0.47806 0.48390 0.49304 0.49900 0.50745 0.52191 0.52696 0.53188 0.53622 0.53741 0.55434 0.56034 0.57311 0.58331 0.59009 0.61047 0.62439 0.62646 0.62742 0.67497 0.68459 0.78704 0.90961 0.91923 0.93344 0.95043 0.96480 0.96997 0.98595 0.99886 1.00540 1.01174 1.01670 1.02553 1.03181 1.03834 1.04445 1.06396 1.07268 1.07940 1.09792 1.10512 1.12001 1.13735 1.16258 1.19942 1.22789 1.24919 1.27095 1.28318 1.29179 1.29869 1.30709 1.32927 1.33309 1.34658 1.35548 1.36757 1.36863 1.38437 1.39142 1.40840 1.41109 1.42015 1.43165 1.43961 1.45135 1.45744 1.46503 1.47939 1.48354 1.49403 1.51709 1.52002 1.54915 1.55379 1.57367 1.58082 1.61766 1.62240 1.62822 1.64823 1.69401 1.70383 1.72906 1.74138 1.76065 1.77586 1.82475 1.84231 1.85153 1.99174 1.99761 2.00252 2.02643 2.03291 2.05419 2.09151 2.10317 2.17071 2.18974 2.21049 2.22931 2.26036 2.26999 2.27772 2.31658 2.35152 2.35871 2.38378 2.41610 2.44515 2.45696 2.47311 2.49515 2.58703 2.64533 2.65472 2.66550 2.67530 2.71691 2.73698 2.75540 2.78146 2.83750 2.85549 3.04567 3.07545 3.09521 3.10130 3.10979 3.11178 3.13194 3.14431 3.14982 3.17926 3.20261 3.20642 3.22511 3.27347 3.28108 3.28664 3.29466 3.30002 3.32819 3.34257 3.48455 3.54196 3.65946 3.69053 3.69957 3.71929 3.73489 3.79043 3.80139 3.80649 3.81669 3.82775 3.83489 3.84510 3.87224 3.87831 3.88500 3.89374 3.90405 3.91011 3.91782 3.93442 3.97112 4.00134 4.09421 4.23945 4.24689 4.36859 4.66683 4.66965 4.94006 4.94775 4.96604 4.99308 5.02015 5.05190 5.13596 5.29482 5.30783 5.36451 5.37981 5.40043 5.45451 5.55001 5.63049 5.63966 5.64614 5.66700 5.68502 5.69642 5.79407 6.31348 6.34864 6.35664 6.39372 6.43060 6.45204 6.49694 6.64877 6.68466 14.56067 49.83480 49.86534 49.88579 49.89136 49.90524 49.93492 49.95512 66.83648 66.84312 66.86024 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 -0.616906 0.449096 0.474511 0.300088 -0.637258 0.292877 -0.977239 0.459637 0.309523 0.315180 -0.674511 0.375154 -0.659782 0.313224 0.299321 -0.703252 0.364506 0.419877 -0.570633 0.316117 0.315727 1.099612 -0.344659 -0.435081 -0.485128 -0.00000 -2.9139 3.0234 2.1252 4.7062 -62.3189 -72.3380 -61.4151 6.6825 3.5677 9.8469 3.0385 -6.9807 3.9422 6.6825 3.5677 9.8469 -38.1534 -1.5584 43.9273 13.8826 54.8923 -0.3556 0.9824 7.6649 0.7845 4.3074 -1062.8746 -1000.9765 -449.9490 24.3151 56.6324 79.8667 56.8685 -16.5190 64.7613 -403.6149 -360.7409 -248.0283 5.9166 25.8451 -25.0538 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Electronic spectrum 7H2O-BF3/ CONF100 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0299901 RMSD=2.458e-09 PG=C01[X(B1F3H14O7)] 0 1.0600971035 1.4961033101 1.1231073193 0 1.5975092817 1.0609394913 1.8606484483 0 1.5242249933 1.2774755765 0.1922498507 0 3.0781673408 -0.0446654292 3.2382729745 0 0.3049622661 1.9205177462 -2.7477025355 0 0.0888504788 1.8759646703 -3.6824876269 0 -1.1077940622 0.0933817899 1.1050103025 0 0.1486692364 1.0408125557 1.1257805943 0 -0.5046106373 1.7046660878 -2.2497513285 0 -1.7639419289 0.2818143712 1.7845608016 0 2.1690234593 0.0649452597 2.9475715539 0 1.8317823347 -0.8050242596 2.6113284604 0 1.3801325841 -1.7916557853 -1.1055606555 0 1.611025547 -2.4848331855 -1.7317785069 0 0.4212103709 -1.6181285562 -1.2083930675 0 2.1094280622 0.9007285877 -1.0475739202 0 2.0282578479 -0.0666840884 -1.1631479118 0 1.5931429498 1.3034914136 -1.7850564009 0 0.8821020395 -1.9112110062 1.7260689697 0 0.0370705456 -1.4506557395 1.5764466698 0 1.2093077854 -2.0968680971 0.8304323148 0 -1.7871626359 0.0104409711 -0.2147350361 0 -3.1331445408 -0.2321846758 -0.0521867479 0 -1.5647032012 1.2258946593 -0.9221636897 0 -1.1564401812 -1.035952934 -0.9588624833 Gaussian 16 25-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 69 C1[X(BF3H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0601,1.4961,1.1231;1.5975,1.0609,1.8606;1.5242,1.2775,.1923;3.0782,-.0447,3.2383;.305,1.9205,-2.7477;.0888,1.876,-3.6825;-1.1078,.0934,1.105;.1487,1.0408,1.1258;-.5046,1.7047,-2.2498;-1.7639,.2818,1.7846;2.169,.0649,2.9476;1.8318,-.805,2.6113;1.3801,-1.7917,-1.1056;1.611,-2.4848,-1.7318;.4212,-1.6181,-1.2084;2.1094,.9007,-1.0476;2.0283,-.0667,-1.1631;1.5931,1.3035,-1.7851;.8821,-1.9112,1.7261;.0371,-1.4507,1.5764;1.2093,-2.0969,.8304;-1.7872,.0104,-.2147;-3.1331,-.2322,-.0522;-1.5647,1.2259,-.9222;-1.1564,-1.036,-.9589; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-BF3/gas/CONF1 #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/ CONF100 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 51 817.3363946569 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) -0.0266472287 0.000000 1.011013 0.000000 1.062877 1.683987 0.000000 3.304618 2.304899 3.666204 0.000000 3.966551 4.862762 3.247064 6.883641 0.000000 4.917454 5.802299 4.175174 7.779573 0.960475 0.000000 2.582190 2.970829 3.027001 4.700228 4.491960 5.246875 0.000000 1.018822 1.624676 1.679179 3.771319 3.975196 4.880625 1.573771 0.000000 3.723974 4.661403 3.203441 6.783426 0.974657 1.560216 3.770211 3.501670 0.000000 3.144394 3.451403 3.786666 5.066151 5.244723 5.988554 0.963237 2.160590 4.459383 0.000000 2.570331 1.581150 3.078602 0.960762 6.273278 7.180849 3.759438 2.890168 6.070352 4.107048 0.000000 2.847014 2.024901 3.206764 1.588924 6.203142 7.059577 3.423045 2.906344 5.948729 3.846296 0.991785 0.000000 3.984814 4.121037 3.335362 4.980380 4.199149 4.664697 3.824888 3.810284 4.133485 4.747345 4.527383 3.872040 0.000000 4.929681 5.047595 4.226628 5.727856 4.705850 5.013865 4.699632 4.768051 4.721876 5.604408 5.358083 4.661874 0.962266 0.000000 3.942399 4.240295 3.400436 5.413691 3.860700 4.294216 3.258674 3.548607 3.603129 4.164426 4.812445 4.152243 0.979907 1.562296 0.000000 2.483430 2.957277 1.421817 4.494520 2.680766 3.460721 3.954231 2.930472 2.987431 4.838082 4.082067 4.046510 2.790012 3.489781 3.036541 0.000000 2.933701 3.255829 1.974314 4.524964 3.070754 3.725890 3.873627 3.162056 3.276250 4.815726 4.115235 3.851029 1.843613 2.518902 2.234195 0.977667 0.000000 2.962879 3.653767 1.978678 5.408943 1.722446 2.488145 4.136655 3.260134 2.185738 5.005598 4.925790 4.881699 3.176008 3.788741 3.200286 0.986229 1.566358 0.000000 3.464828 3.060000 3.596199 3.254759 5.918603 6.650145 2.892022 3.100438 5.550197 3.437198 2.655829 1.705645 2.877578 3.580095 2.984859 4.135992 3.614350 4.813304 0.000000 3.152061 2.970497 3.401519 3.739886 5.489521 6.222980 1.979146 2.534358 4.988914 2.507670 2.953346 2.169979 3.018818 3.806732 2.816193 4.087684 3.658631 4.615885 0.973949 0.000000 3.607959 3.344218 3.448571 3.674489 5.455298 6.115985 3.200242 3.325241 5.184275 3.925392 3.174393 2.286466 1.967334 2.622369 2.237655 3.650029 2.960859 4.307036 0.971441 1.532406 0.000000 3.479066 4.106917 3.568796 5.966384 3.800172 4.361756 1.486657 2.570232 2.942215 2.017763 5.065033 4.663516 3.751384 4.480569 2.918305 4.082848 3.932285 3.945168 3.818958 2.944650 3.809457 0.000000 4.685250 5.264047 4.902032 7.031549 4.870371 5.291940 2.355237 3.711931 3.935717 2.347883 6.099166 5.663299 4.889910 5.513856 3.986363 5.455168 5.282206 5.262977 4.701439 3.766614 4.807593 1.377300 0.000000 3.338521 4.215548 3.284213 6.362374 2.703838 3.282715 2.366598 2.676561 1.765080 2.873559 5.501215 5.305310 4.220344 4.950781 3.480553 3.690623 3.825990 3.274538 4.779270 3.996580 4.669848 1.423823 2.311463 0.000000 3.957138 4.464397 3.723302 6.044046 3.751848 4.177098 2.353154 3.219006 3.098753 3.103537 5.246991 4.661445 2.650813 3.217999 1.700052 3.797960 3.335194 3.703485 3.482899 2.832709 3.150219 1.430551 2.318505 2.298691 0.000000 BF3H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 179.80200959999996 AuxInfo=1/0/N:22;23;24;25;1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:25nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0B0F0F0F0/rB:;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1569,.6266,-1.6228;-2.1298,.3901,-1.4826;-.898,1.407,-.9493;-4.3454,.1608,-.8902;2.0936,2.5457,-.4041;2.8698,2.9252,.0153;.0654,-1.4515,-.6982;-.6204,-.1979,-1.3576;2.2751,1.5999,-.554;.105,-2.2309,-1.263;-3.4871,-.258,-.9951;-3.2139,-.6532,-.1275;-.5909,.8079,2.3174;-.4798,1.0519,3.2416;.1888,.2703,2.0656;-.549,2.3883,.0186;-.6264,2.0023,.9135;.4019,2.6263,-.0898;-2.1909,-1.2506,1.0996;-1.3962,-1.5633,.6315;-1.8528,-.5729,1.708;1.4191,-1.1851,-.1445;2.1982,-2.3194,-.203;2.0109,-.1156,-.8747;1.2525,-.738,1.2041; 0.7494755 0.5660542 0.4677841 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 555 RedAO= T EigKep= 4.48D-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 -860.035654335043 -860.073819916653 -0.038165581610 -860.074015436285 -0.000195519631 -860.074280719423 -0.000265283138 -860.074297870841 -0.000017151418 -860.074299155160 -0.000001284320 -860.074299255096 -0.000000099936 -860.074299270009 -0.000000014913 -860.074299270082 -0.000000000073 -860.074299270178 -0.000000000096 -860.074299270 10 8.572757695206e+02 -3.675102399903e+03 1.140442583684e+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. PT1805.900S Tue Apr 25 03:00:28 2023 -24.64618 -24.63960 -24.62802 -19.19130 -19.16556 -19.15426 -19.14896 -19.14265 -19.14086 -19.13484 -6.84700 -1.19331 -1.15315 -1.14708 -1.09748 -1.05496 -1.04467 -1.03876 -1.02586 -1.02473 -1.01632 -0.59907 -0.59289 -0.58991 -0.57656 -0.56860 -0.56279 -0.55425 -0.54264 -0.51983 -0.49881 -0.49372 -0.46640 -0.45064 -0.43517 -0.42499 -0.42292 -0.41744 -0.41252 -0.40407 -0.39610 -0.38816 -0.38603 -0.36544 -0.36093 -0.35870 -0.35466 -0.35138 -0.33908 -0.33744 -0.33151 -0.01986 0.00472 0.01451 0.01975 0.04804 0.06059 0.07156 0.07756 0.08225 0.09937 0.10743 0.11318 0.12090 0.12983 0.13182 0.13594 0.13924 0.14963 0.15493 0.15743 0.16557 0.17543 0.18477 0.19479 0.19584 0.20222 0.20613 0.21253 0.22215 0.22835 0.23243 0.23813 0.24118 0.24332 0.24963 0.25664 0.26083 0.26710 0.26978 0.27968 0.28765 0.29495 0.29970 0.30165 0.30608 0.31139 0.31771 0.32625 0.32876 0.34430 0.35825 0.36492 0.38157 0.39309 0.39988 0.41610 0.41900 0.42949 0.43564 0.44297 0.45451 0.46166 0.47300 0.47605 0.48273 0.49173 0.49478 0.50785 0.51371 0.51608 0.52750 0.53421 0.53654 0.54784 0.56163 0.56669 0.59099 0.59169 0.59897 0.60822 0.62053 0.63117 0.65039 0.65865 0.66075 0.68320 0.68571 0.70116 0.72241 0.72790 0.73120 0.74564 0.75718 0.76731 0.77364 0.79335 0.79481 0.80936 0.81463 0.83721 0.84076 0.85582 0.86321 0.86743 0.88159 0.89965 0.90647 0.91854 0.92668 0.92901 0.94302 0.94991 0.95800 0.96017 0.97174 0.97917 0.98810 0.99809 1.00428 1.01236 1.01708 1.02877 1.03844 1.05120 1.06256 1.06746 1.07927 1.08395 1.09300 1.09393 1.10620 1.12163 1.12989 1.13920 1.14059 1.15298 1.16465 1.16751 1.18005 1.19967 1.20745 1.21712 1.22483 1.23306 1.23949 1.24323 1.24859 1.26091 1.26990 1.28202 1.28785 1.29834 1.31228 1.32751 1.33142 1.34507 1.35537 1.36168 1.36493 1.37224 1.37732 1.38371 1.39794 1.40825 1.40951 1.42361 1.43023 1.44115 1.45933 1.47126 1.47298 1.49409 1.50453 1.50974 1.51443 1.52914 1.53708 1.56073 1.57568 1.57977 1.59001 1.60141 1.61194 1.62292 1.63751 1.64864 1.66279 1.67275 1.67915 1.69290 1.71972 1.72972 1.75109 1.76110 1.78136 1.78765 1.83488 1.84692 1.85547 1.87146 1.88247 1.89402 1.93360 1.94605 1.96410 2.00238 2.01924 2.05715 2.06053 2.11786 2.12884 2.15486 2.17463 2.19390 2.22323 2.23486 2.27409 2.31320 2.33196 2.36270 2.41701 2.45481 2.55255 2.57011 2.62582 2.64777 2.68260 2.69985 2.72106 2.73189 2.74521 2.76218 2.79311 2.80574 2.80909 2.84519 2.87294 2.89273 2.91899 2.95613 2.98299 3.00761 3.02575 3.06945 3.13398 3.16461 3.18222 3.19358 3.19651 3.23309 3.23685 3.24561 3.26053 3.28582 3.30471 3.31656 3.33971 3.34926 3.36005 3.36761 3.37786 3.39785 3.40560 3.41898 3.42338 3.43940 3.44842 3.45977 3.46809 3.47401 3.47813 3.49140 3.51148 3.52301 3.54919 3.57474 3.57857 3.60619 3.64647 3.74052 3.77655 3.80008 3.80751 3.87091 3.87860 3.92836 3.94552 3.97763 3.98271 4.02861 4.06587 4.07707 4.08206 4.09627 4.11273 4.12567 4.13041 4.17006 4.19192 4.20239 4.26413 4.28481 4.31025 4.33445 4.35037 4.35193 4.36154 4.37483 4.40967 4.57412 4.61603 4.62390 4.63051 4.64175 4.66721 4.67993 4.69099 4.70462 4.71487 4.72087 4.72927 4.74081 4.75137 4.78041 4.79558 4.81088 4.82433 4.83303 4.86610 4.86807 4.88714 4.92570 4.92873 4.96521 4.98752 5.00689 5.01973 5.04483 5.06611 5.07604 5.08491 5.08593 5.10184 5.10760 5.12402 5.14042 5.15001 5.15466 5.16375 5.17768 5.19151 5.22128 5.23321 5.24244 5.24655 5.25932 5.26419 5.27467 5.31133 5.31699 5.33596 5.34066 5.35903 5.36835 5.39093 5.39597 5.40752 5.41243 5.43231 5.45179 5.45948 5.46630 5.47732 5.49021 5.51201 5.51563 5.53285 5.54494 5.56308 5.58340 5.58930 5.60799 5.61136 5.63766 5.65288 5.65419 5.72484 5.74032 5.74536 5.75795 5.76419 5.77819 5.79504 5.81568 5.83820 5.87591 5.90472 5.92108 6.09945 6.41247 6.44931 6.50422 6.53039 6.54530 6.59578 6.65499 6.66190 6.66548 6.67400 6.67685 6.69183 6.72038 6.74937 6.76621 6.78938 6.80942 6.88184 6.89425 6.91833 6.92894 6.94270 6.95642 6.97108 6.98774 7.00629 7.01727 7.02803 7.03315 7.04215 7.08194 7.10325 7.11200 7.14654 7.19575 7.24514 7.35376 7.38295 7.41810 7.45003 7.47571 7.68056 8.03853 8.06984 14.32786 14.33197 14.33421 14.37287 14.38636 14.39110 14.39870 14.40247 14.41280 14.41668 14.42064 14.42891 14.43753 14.44009 14.44831 14.46107 14.48158 14.48915 14.49727 14.51982 14.55486 14.64719 14.65267 14.65723 14.66285 14.67561 14.68117 14.80387 14.88938 14.96537 15.01699 15.02857 15.03310 15.06894 15.08253 16.00440 19.34490 19.36174 19.37144 19.37202 19.38735 19.39408 19.41025 19.44555 19.46735 19.49173 19.53381 19.58863 19.60836 19.64861 19.69753 49.97055 49.99762 50.00425 50.02476 50.04069 50.06680 50.14746 67.00409 67.07512 67.09587 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 -0.780167 0.485944 0.607644 0.237324 -0.625431 0.240574 -0.918713 0.543925 0.360486 0.288901 -0.685185 0.438239 -0.666843 0.269693 0.386117 -0.729279 0.349323 0.407128 -0.627768 0.315123 0.317112 1.224768 -0.435196 -0.482506 -0.521209 -0.00000 -3.0295 3.0376 1.9209 4.7005 -61.9305 -71.4141 -60.9117 6.5509 3.5299 9.3443 2.8216 -6.6620 3.8404 6.5509 3.5299 9.3443 -38.2691 0.2568 41.9614 12.9629 52.8137 -0.7171 0.0601 7.7031 0.3709 3.9382 -1065.8255 -990.8489 -449.5787 23.9144 57.5604 79.1892 52.9976 -15.7222 63.0980 -400.1405 -355.7698 -246.7171 5.2629 24.5726 -24.4572 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON LAMSABHI 25-Apr-2023 0 Single Point 7H2O-BF3/ CONF100 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-860.0742993 RMSD=2.601e-09 Dipole=1.7819938,-0.4401117,-0.2254558 Quadrupole=-5.1783765,-3.6885093,8.8668858,-4.9238162,0.3271646,3.6801142 PG=C01 [X(B1F3H14O7)] 0 1.0600971035 1.4961033101 1.1231073193 0 1.5975092817 1.0609394913 1.8606484483 0 1.5242249933 1.2774755765 0.1922498507 0 3.0781673408 -0.0446654292 3.2382729745 0 0.3049622661 1.9205177462 -2.7477025355 0 0.0888504788 1.8759646703 -3.6824876269 0 -1.1077940622 0.0933817899 1.1050103025 0 0.1486692364 1.0408125557 1.1257805943 0 -0.5046106373 1.7046660878 -2.2497513285 0 -1.7639419289 0.2818143712 1.7845608016 0 2.1690234593 0.0649452597 2.9475715539 0 1.8317823347 -0.8050242596 2.6113284604 0 1.3801325841 -1.7916557853 -1.1055606555 0 1.611025547 -2.4848331855 -1.7317785069 0 0.4212103709 -1.6181285562 -1.2083930675 0 2.1094280622 0.9007285877 -1.0475739202 0 2.0282578479 -0.0666840884 -1.1631479118 0 1.5931429498 1.3034914136 -1.7850564009 0 0.8821020395 -1.9112110062 1.7260689697 0 0.0370705456 -1.4506557395 1.5764466698 0 1.2093077854 -2.0968680971 0.8304323148 0 -1.7871626359 0.0104409711 -0.2147350361 0 -3.1331445408 -0.2321846758 -0.0521867479 0 -1.5647032012 1.2258946593 -0.9221636897 0 -1.1564401812 -1.035952934 -0.9588624833