Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 9Agua-BF3 CONF65 gas EM64L-G16RevC.01 29-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 61 61 394 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(BF3H18O9)] C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 0 1 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9595,-1.0392,.856;-2.0669,-1.4179,.078;-1.2501,-1.1733,2.206;.1429,-1.8136,.5218;-.6754,.4047,.5628;-1.2395,.8863,-.1494;.3355,.7114,.4489;-.5895,1.4302,3.868;1.1155,2.2758,-1.5528;-.0762,-.8083,-2.9934;1.6396,1.1681,.2302;2.135,.4093,-.1702;2.5904,-1.0016,-.9956;2.0857,-.9186,-1.8226;2.0288,1.3712,1.1234;2.1057,-1.6591,-.4874;.5739,2.2604,-2.3525;.7836,1.4104,-2.7689;.0685,.7335,3.9158;-.328,-.0078,3.4383;.8411,-.5063,-3.1677;1.0449,-.7514,-4.072;-1.8193,1.6613,-1.3073;-1.0135,2.0121,-1.7638;-2.2224,1.0471,-1.9292;-1.7462,-1.163,-2.6093;-1.8671,-1.3673,-1.6653;-2.2529,-1.819,-3.0912;2.3513,1.5744,2.7238;1.549,1.2794,3.2095;3.084,1.0818,3.0965; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212074/Gau-27629.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212074/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF65/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 9Agua-BF3 CONF65 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 15 17 17 19 19 21 23 23 26 26 29 29 2 3 4 5 27 6 7 23 11 19 17 21 26 12 15 13 14 16 21 29 18 24 20 30 22 24 25 27 28 30 31 1.4054 1.3873 1.3881 1.5005 1.7555 1.0283 1.0625 1.5091 1.3989 0.9595 0.966 0.9814 1.7499 0.9907 0.9952 1.6968 0.9724 0.962 1.8784 1.6452 0.9695 1.7112 0.9668 1.7288 0.9588 0.9903 0.9626 0.9734 0.9588 0.9832 0.9583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 6 7 7 12 12 12 14 9 9 18 8 8 20 10 10 14 6 6 24 17 10 10 27 15 15 30 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 24 26 26 26 29 29 29 3 4 5 4 5 5 27 6 7 7 12 15 15 14 16 16 18 24 24 20 30 30 14 22 22 24 25 25 23 27 28 28 30 31 31 110.3384 110.0085 107.4731 110.2893 108.8335 109.8445 116.8913 118.8299 118.607 108.2081 106.2233 106.9137 108.8699 101.7376 100.1457 104.2449 104.3752 103.7492 102.7768 104.5297 109.7352 113.0513 115.1302 106.7056 118.5854 102.8863 109.2021 105.6033 164.7553 111.9599 122.1865 106.1518 106.4702 117.6916 106.1144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 21 11 13 11 2 19 5 5 21 11 13 11 2 19 6 7 10 12 14 15 27 30 6 7 10 12 14 15 27 30 23 11 26 13 21 29 26 29 23 11 26 13 21 29 26 29 9 8 4 1 1 3 9 4 9 8 4 1 1 3 9 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.4312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 182.0448 179.398 168.1766 168.9192 167.5585 171.4723 175.4644 178.4141 183.2575 173.3055 171.2968 171.9531 183.2963 186.1763 176.8303 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 12 12 16 16 9 8 8 20 20 14 14 22 22 9 18 6 25 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 17 19 19 19 19 21 21 21 21 17 17 23 23 2 2 2 5 5 5 5 5 5 26 26 11 11 11 11 23 23 23 23 13 13 13 13 29 29 29 29 21 21 21 21 18 29 29 29 29 26 26 26 26 24 24 24 24 27 27 27 6 7 6 7 6 7 10 28 12 15 12 15 24 25 24 25 14 16 14 16 30 31 30 31 10 22 10 22 24 15 31 15 31 27 28 27 28 23 23 17 17 -177.941 -56.0336 63.5291 -3.2594 -138.2077 -122.7549 102.2969 116.4079 -18.5404 9.6479 149.1224 31.1977 -85.7455 -107.2823 135.7744 -127.2604 -16.9691 8.453 118.7443 69.6025 -36.0139 -177.1097 77.2739 1.9651 118.359 -109.492 6.9019 -83.4288 146.2359 17.7686 -112.5667 108.0414 -79.5128 155.1572 35.5468 -89.7832 13.8732 -115.2334 150.7366 21.6301 -54.2926 54.2235 24.6084 -89.8605 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 407 A 394 A 612 407 1089.2337380282 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.61D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 42 out of a maximum of 136 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00208 0.00282 0.00316 0.00402 0.00490 0.00704 0.00778 0.00975 0.01168 0.01239 0.01399 0.01481 0.01636 0.01822 0.02128 0.02269 0.02352 0.02499 0.02885 0.03000 0.03266 0.03389 0.03716 0.04435 0.04640 0.04956 0.05161 0.05403 0.05794 0.06256 0.06482 0.06760 0.06915 0.07047 0.07353 0.07725 0.08076 0.08285 0.08534 0.08892 0.09527 0.10208 0.10322 0.10466 0.11050 0.11863 0.12104 0.12594 0.13173 0.14337 0.14746 0.15033 0.15598 0.15929 0.16670 0.18028 0.18261 0.22833 0.23334 0.25175 0.25473 0.33044 0.38485 0.41511 0.43027 0.44061 0.46477 0.48234 0.49212 0.49531 0.51093 0.52029 0.52661 0.52822 0.53739 0.54281 0.54812 0.55133 0.55649 0.55717 0.55810 0.55886 0.56243 1.10537 1.27851 1.35485 -7.04368641e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.66740 2.63283 2.64609 2.84642 3.31772 1.94462 1.95495 2.87323 2.82782 1.81800 1.83716 1.85258 3.44182 1.86974 1.86659 3.27302 1.83934 1.82849 3.59505 3.24716 1.83533 3.32022 1.83771 3.32110 1.81867 1.86823 1.83144 1.84815 1.81885 1.85774 1.81613 1.93880 1.92444 1.86891 1.92917 1.89875 1.90228 2.13041 2.04194 2.03649 1.88795 1.83351 1.87326 1.88997 1.86163 1.71573 1.82483 1.83106 1.85382 1.79624 1.83942 2.03859 2.04170 1.96058 1.86234 2.06919 1.78018 1.88970 1.83950 2.81485 2.00186 2.15355 1.85754 1.90433 2.18055 1.86315 2.97220 3.21434 3.04648 2.88475 2.93960 2.87236 2.89860 3.06251 3.10175 3.17806 2.98610 2.95195 2.98345 3.19959 3.31094 3.06679 -3.11335 -0.96849 1.09881 -0.10660 -2.38197 -2.20341 1.80440 1.97504 -0.30034 0.26950 2.84210 0.54029 -1.48186 -1.78022 2.48082 -2.23957 -0.33081 0.04607 1.95483 1.28871 -0.56244 -3.03546 1.39657 0.19862 2.37693 -1.70777 0.47054 -1.53747 2.52192 0.21355 -2.01024 1.93647 -1.84633 2.04179 0.32653 -2.06854 0.11464 -2.23351 2.46678 0.11864 -0.86872 1.05076 0.49840 -1.47408 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00005 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00005 0.00000 -0.00035 0.00005 0.00000 -0.00019 -0.00006 -0.00001 0.00001 -0.00000 0.00018 0.00001 -0.00000 -0.00011 0.00000 0.00001 -0.00002 -0.00001 -0.00000 0.00011 0.00000 -0.00007 -0.00000 0.00000 0.00000 0.00003 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00004 -0.00007 -0.00001 0.00006 0.00013 -0.00004 -0.00004 0.00005 0.00005 -0.00005 -0.00000 -0.00002 0.00005 -0.00011 0.00003 0.00014 0.00026 -0.00008 -0.00000 0.00012 -0.00008 0.00006 0.00001 -0.00010 -0.00012 -0.00003 0.00000 0.00002 -0.00028 0.00003 0.00003 0.00007 -0.00012 -0.00001 0.00018 0.00006 0.00025 -0.00010 -0.00004 -0.00007 -0.00009 0.00005 -0.00019 0.00007 0.00011 -0.00000 -0.00009 -0.00011 -0.00009 0.00016 -0.00010 0.00019 -0.00007 0.00016 -0.00010 0.00003 -0.00018 0.00014 0.00012 0.00000 -0.00002 -0.00031 -0.00031 -0.00010 -0.00011 -0.00016 -0.00016 -0.00022 -0.00022 0.00015 0.00001 0.00017 0.00003 -0.00014 -0.00024 -0.00017 -0.00026 0.00000 -0.00097 -0.00059 -0.00055 -0.00018 0.00012 0.00033 0.00024 0.00045 -0.00026 -0.00031 0.00036 0.00032 0.00001 -0.00000 -0.00009 0.00011 -0.00018 -0.00003 -0.00001 0.00012 0.00002 -0.00000 0.00000 -0.00001 0.00006 0.00002 -0.00001 -0.00019 0.00001 -0.00000 -0.00014 0.00016 -0.00000 -0.00007 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00005 -0.00009 0.00001 0.00011 -0.00004 -0.00014 0.00001 0.00006 0.00003 0.00003 0.00005 -0.00010 0.00002 0.00001 0.00006 0.00002 -0.00000 0.00003 -0.00024 0.00010 0.00001 0.00005 -0.00005 -0.00017 -0.00003 0.00001 0.00005 -0.00003 0.00003 -0.00009 -0.00012 -0.00003 -0.00001 0.00002 0.00002 0.00022 -0.00007 -0.00013 -0.00016 0.00019 -0.00005 -0.00008 0.00009 0.00015 -0.00013 0.00007 -0.00007 0.00032 0.00002 0.00010 0.00011 -0.00009 0.00009 -0.00006 0.00012 -0.00007 0.00011 0.00004 0.00011 -0.00003 -0.00009 0.00015 0.00009 0.00023 0.00012 -0.00002 -0.00013 -0.00012 -0.00014 0.00001 -0.00001 0.00004 -0.00024 -0.00002 -0.00030 0.00026 0.00005 0.00015 -0.00006 0.00008 -0.00009 0.00019 -0.00018 0.00010 -0.00003 -0.00010 0.00011 0.00004 -0.00004 0.00001 -0.00004 0.00017 0.00004 0.00001 -0.00014 0.00011 -0.00053 0.00002 -0.00000 -0.00007 -0.00003 -0.00001 0.00001 -0.00001 0.00024 0.00003 -0.00001 -0.00030 0.00001 0.00001 -0.00015 0.00015 -0.00000 0.00004 -0.00001 -0.00010 -0.00000 0.00002 0.00002 0.00003 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00005 -0.00008 0.00004 0.00004 -0.00004 -0.00008 0.00014 0.00002 -0.00001 0.00008 0.00011 -0.00015 0.00002 -0.00001 0.00011 -0.00009 0.00002 0.00017 0.00002 0.00002 0.00001 0.00017 -0.00013 -0.00010 -0.00002 -0.00009 -0.00008 -0.00006 0.00004 -0.00007 -0.00040 -0.00000 0.00002 0.00009 -0.00010 0.00021 0.00011 -0.00007 0.00008 0.00008 -0.00009 -0.00016 -0.00001 0.00019 -0.00032 0.00014 0.00005 0.00032 -0.00008 -0.00001 0.00003 0.00007 -0.00001 0.00013 0.00005 0.00008 0.00000 0.00007 -0.00007 0.00011 0.00003 0.00015 0.00008 -0.00008 -0.00019 -0.00012 -0.00024 -0.00028 -0.00030 -0.00021 -0.00023 0.00019 -0.00023 0.00016 -0.00026 0.00012 -0.00019 -0.00002 -0.00032 0.00009 -0.00105 -0.00040 -0.00073 -0.00008 0.00009 0.00023 0.00035 0.00049 -0.00030 -0.00030 0.00032 0.00049 2.66745 2.63284 2.64595 2.84653 3.31718 1.94464 1.95494 2.87316 2.82779 1.81800 1.83718 1.85256 3.44206 1.86978 1.86658 3.27271 1.83935 1.82850 3.59489 3.24731 1.83533 3.32026 1.83771 3.32100 1.81867 1.86825 1.83146 1.84819 1.81885 1.85775 1.81613 1.93880 1.92443 1.86890 1.92922 1.89867 1.90232 2.13045 2.04190 2.03641 1.88809 1.83353 1.87325 1.89005 1.86174 1.71558 1.82485 1.83106 1.85393 1.79616 1.83944 2.03875 2.04173 1.96060 1.86235 2.06936 1.78005 1.88960 1.83947 2.81476 2.00179 2.15349 1.85758 1.90426 2.18014 1.86315 2.97222 3.21442 3.04638 2.88496 2.93971 2.87230 2.89869 3.06259 3.10165 3.17790 2.98609 2.95214 2.98313 3.19972 3.31099 3.06711 -3.11343 -0.96850 1.09884 -0.10653 -2.38198 -2.20328 1.80445 1.97512 -0.30033 0.26957 2.84202 0.54039 -1.48183 -1.78007 2.48089 -2.23965 -0.33100 0.04595 1.95459 1.28843 -0.56275 -3.03567 1.39634 0.19881 2.37670 -1.70761 0.47028 -1.53736 2.52174 0.21353 -2.01056 1.93655 -1.84738 2.04138 0.32580 -2.06862 0.11472 -2.23328 2.46713 0.11912 -0.86902 1.05045 0.49872 -1.47359 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.001473 0.000271 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.401667e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 15 17 17 19 19 21 23 23 26 26 29 29 2 3 4 5 27 6 7 23 11 19 17 21 26 12 15 13 14 16 21 29 18 24 20 30 22 24 25 27 28 30 31 1.4115 1.3932 1.4003 1.5063 1.7557 1.029 1.0345 1.5204 1.4964 0.962 0.9722 0.9803 1.8213 0.9894 0.9878 1.732 0.9733 0.9676 1.9024 1.7183 0.9712 1.757 0.9725 1.7574 0.9624 0.9886 0.9692 0.978 0.9625 0.9831 0.9611 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 6 7 7 12 12 12 14 9 9 18 8 8 20 10 10 14 6 6 24 17 10 10 27 15 15 30 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 24 26 26 26 29 29 29 3 4 5 4 5 5 27 6 7 7 12 15 15 14 16 16 18 24 24 20 30 30 14 22 22 24 25 25 23 27 28 28 30 31 31 111.0851 110.262 107.0807 110.5331 108.7904 108.9927 122.0635 116.9947 116.6822 108.1714 105.0522 107.3298 108.2871 106.6635 98.304 104.5553 104.9122 106.2162 102.9172 105.391 116.8024 116.9809 112.3332 106.7042 118.5559 101.9967 108.2719 105.3954 161.279 114.6984 123.3893 106.4292 109.11 124.9361 106.7508 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 5 5 21 11 13 11 2 19 5 5 21 11 13 11 2 6 7 10 12 14 15 27 30 6 7 10 12 14 15 27 23 11 26 13 21 29 26 29 23 11 26 13 21 29 26 9 8 4 1 1 3 9 4 9 8 4 1 1 3 9 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 170.2947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 184.168 174.5507 165.2839 168.4267 164.5744 166.0778 175.4688 177.7169 182.0895 171.0908 169.1343 170.9388 183.3228 189.7029 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 12 12 16 16 9 8 8 20 20 14 14 22 22 9 18 6 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 17 19 19 19 19 21 21 21 21 17 17 23 2 2 2 5 5 5 5 5 5 26 26 11 11 11 11 23 23 23 23 13 13 13 13 29 29 29 29 21 21 21 21 18 29 29 29 29 26 26 26 26 24 24 24 27 27 27 6 7 6 7 6 7 10 28 12 15 12 15 24 25 24 25 14 16 14 16 30 31 30 31 10 22 10 22 24 15 31 15 31 27 28 27 28 23 23 17 -178.3819 -55.4904 62.9572 -6.1078 -136.4771 -126.246 103.3846 113.1612 -17.2081 15.441 162.8401 30.9561 -84.9043 -101.9993 142.1404 -128.318 -18.9538 2.6394 112.0036 73.8378 -32.2256 -173.9189 80.0177 11.38 136.1879 -97.8478 26.9601 -88.0907 144.4957 12.2353 -115.1783 110.9513 -105.787 116.9857 18.7086 -118.5187 6.5681 -127.9706 141.3361 6.7974 -49.7741 60.204 28.5563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0336936964 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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6.002345 3.955950 3.398706 2.935269 2.102418 0.967595 1.535252 3.436322 0.000000 4.785949 5.085733 5.941420 4.878671 3.631451 3.141600 3.149099 6.920687 0.972186 3.220068 2.875945 3.116955 3.894659 3.442202 3.754987 4.376756 0.000000 4.733369 4.939519 6.000845 4.614227 3.829531 3.397123 3.365236 7.327725 1.540898 2.441922 3.088729 3.020290 3.349535 2.724301 4.040240 3.876421 0.971216 0.000000 3.640998 4.915923 2.804313 4.037400 3.579775 4.507188 3.562986 0.962046 5.841138 7.284325 4.139104 4.592575 5.670424 6.294152 3.595679 5.194240 6.583619 6.891933 0.000000 2.786663 4.017162 1.839884 3.287260 2.998587 3.944950 3.185171 1.538783 5.659844 6.646495 4.038906 4.401525 5.292655 5.842999 3.708246 4.703957 6.312600 6.537323 0.972477 0.000000 4.578805 4.501642 5.957542 4.121832 4.295394 3.992150 4.038166 7.981339 3.269766 0.980341 4.031792 3.540184 2.854873 1.902417 4.981264 3.199798 2.897561 1.972328 7.413199 6.870623 0.000000 5.466981 5.289729 6.847255 4.941648 5.250353 4.915921 4.995996 8.933641 4.034178 1.558735 4.906277 4.357283 3.479054 2.509141 5.840289 3.879810 3.572745 2.615353 8.348352 7.800444 0.962401 0.000000 3.537958 3.314107 4.566477 4.326984 2.540222 1.520446 2.941864 6.080334 3.062607 3.359092 3.876538 4.288452 4.977095 4.558783 4.656028 4.923814 2.711930 3.027999 5.960792 5.439013 3.815822 4.604336 0.000000 3.999330 3.983173 5.103398 4.545243 2.852241 1.978384 2.902295 6.389027 2.232972 3.159436 3.457331 3.856886 4.612473 4.153900 4.300088 4.749730 1.756985 2.189330 6.202795 5.779298 3.376745 4.144902 0.988623 0.000000 3.638880 3.086833 4.781870 4.323910 2.996616 2.043286 3.466300 6.716356 3.580748 2.792930 4.414739 4.640104 4.996101 4.447804 5.264108 4.893735 3.091451 3.127048 6.534288 5.910785 3.434864 4.132054 0.969157 1.557360 0.000000 3.610500 2.706342 4.882590 3.832874 3.740884 3.196640 4.188864 7.502335 4.598028 1.821331 5.078482 4.907622 4.540212 3.874192 5.961497 4.271190 4.166510 3.706070 7.125560 6.349177 2.791415 3.288389 2.902691 3.252716 2.051269 0.000000 2.775945 1.755660 3.982834 3.118478 3.178105 2.810635 3.767087 6.750095 4.730277 2.400479 4.841309 4.701431 4.407178 3.922035 5.633974 3.955336 4.478974 4.110295 6.372304 5.544704 3.297975 3.928196 2.950966 3.462929 2.275636 0.978000 0.000000 4.330061 3.228788 5.512637 4.558026 4.608357 4.054103 5.121482 8.271127 5.518566 2.484572 6.036994 5.838599 5.344004 4.647622 6.914138 5.039332 5.023295 4.533961 7.915931 7.095537 3.455822 3.747351 3.654607 4.065615 2.726686 0.962493 1.554137 0.000000 4.626523 5.986344 4.587307 4.524786 3.967322 4.758548 3.234675 3.285312 4.456251 6.865539 2.682353 3.171951 4.611317 5.321541 1.718325 4.604898 5.395468 5.747169 2.736913 3.271138 6.633428 7.498856 5.966158 5.756660 6.638533 7.363878 6.887719 8.292025 0.000000 4.148337 5.526789 3.861396 4.201564 3.666002 4.548167 3.155171 2.353493 4.881391 6.956326 3.063091 3.556746 4.886106 5.586207 2.241681 4.686079 5.762123 6.102484 1.757449 2.363289 6.856717 7.760759 5.885175 5.840057 6.536656 7.223374 6.639062 8.115484 0.983074 0.000000 5.307256 6.696807 5.205428 5.023001 4.806831 5.636721 4.055820 3.811809 5.171697 7.489774 3.368294 3.660486 4.909611 5.716499 2.401596 4.923646 6.129322 6.411062 3.199353 3.805066 7.193285 8.013617 6.860026 6.620328 7.493942 8.085413 7.601910 9.005608 0.961055 1.560338 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5706,-1.5374,-.3079;-.4894,-2.4546,-.1414;1.8053,-2.1761,-.2151;.451,-.8758,-1.5362;.4614,-.5284,.8051;-.3661,-.5918,1.4136;.5969,.4643,.5471;4.3327,-.8633,1.1831;-.9786,2.3728,1.2182;-3.1637,.1735,-.7055;.6807,1.9207,.2141;.3223,1.9951,-.7051;-.5792,1.6785,-2.1497;-1.5033,1.5401,-1.8773;1.638,2.1633,.1941;-.2436,.7894,-2.3318;-1.8872,2.156,1.4875;-2.374,2.0413,.655;4.0106,-.5346,.3382;3.3031,-1.1479,.0755;-3.1018,1.1251,-.9328;-3.9452,1.3712,-1.3255;-1.6428,-.4421,2.2256;-1.8303,.5246,2.1372;-2.3597,-.8879,1.7496;-3.0326,-1.5313,-.0782;-2.1718,-1.9638,-.2468;-3.7073,-2.2024,-.2229;3.3556,2.1199,.2138;3.6536,1.1834,.2403;3.9249,2.574,-.4133; 0.5636839 0.3766028 0.3041979 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 -1.54389604e+00 7.07091236e-02 -5.00022059e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.001549384 0.002076296 0.001562431 -0.004898928 -0.000052047 -0.005706592 -0.000207274 0.001619102 0.008112884 0.008895786 -0.001695165 -0.003842343 0.000268268 0.002787430 -0.000868476 0.001184867 -0.002752044 0.002730746 -0.003113691 -0.001855601 0.000326560 -0.002984019 0.002383985 0.000977308 0.002923148 -0.000276967 0.003457792 -0.002315340 -0.001301578 -0.000617794 0.001285630 0.002855776 -0.001593727 0.001404395 0.000258437 0.000288164 0.001965784 0.002434473 0.000138545 -0.001363737 -0.000451245 -0.002653452 0.000368829 -0.000257865 -0.001961963 -0.002822557 -0.003636450 0.002536868 -0.001902892 0.001996758 -0.000528289 0.001468879 -0.003295689 -0.001484018 0.003560859 0.001258565 0.000600263 -0.003073362 -0.004683265 -0.002740876 0.002544198 0.003665134 0.002979742 0.000771215 -0.001271340 -0.003440019 -0.000969343 0.001360521 0.000987712 -0.000408538 0.000650562 -0.001149227 -0.001707528 -0.002130458 -0.002744127 0.001942221 0.004302962 -0.000672230 -0.001300084 -0.001816785 0.004306503 -0.002047380 -0.002165059 -0.001803058 -0.000062977 0.001889980 -0.001352435 -0.001121088 -0.001010330 0.002081382 0.003264044 -0.000888092 0.002071727 0.008895786 0.002548757 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99143441858 -1012.99143623677 -0.000001818187 -1012.99143623464 0.000000002131 -1012.99143626138 -0.000000026737 -1012.99143626196 -0.000000000584 -1012.99143626198 -0.000000000019 -1012.99143626 6 1.009876663151e+03 -4.575943486937e+03 1.465972124488e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT34360.900S Fri Sep 30 00:21:16 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.105805 -0.415429 -0.357467 -0.467500 -1.058398 0.552060 0.601626 0.247544 0.297626 0.400592 -0.963594 0.421481 -0.559043 0.347951 0.512600 0.267973 -0.574529 0.321599 -0.549939 0.302460 -0.719490 0.297534 -0.653470 0.399090 0.287475 -0.660531 0.294412 0.321453 -0.670330 0.401271 0.269170 -0.00000 -24.66495 -24.65605 -24.65495 -19.17583 -19.17213 -19.16735 -19.14199 -19.14063 -19.13868 -19.13351 -19.13104 -19.12797 -6.88005 -1.21758 -1.17642 -1.17058 -1.07430 -1.06641 -1.05348 -1.03674 -1.03255 -1.03075 -1.02034 -1.01596 -1.00917 -0.60849 -0.59317 -0.59018 -0.58013 -0.56097 -0.55892 -0.55218 -0.54912 -0.54720 -0.53973 -0.53372 -0.51802 -0.51107 -0.46714 -0.45097 -0.43786 -0.43631 -0.43320 -0.42949 -0.42321 -0.41635 -0.41024 -0.40665 -0.39825 -0.38772 -0.38465 -0.38075 -0.37227 -0.37148 -0.35950 -0.34724 -0.34135 -0.33632 -0.32866 -0.32721 -0.32067 -0.02660 -0.00137 0.01280 0.03278 0.03627 0.04295 0.06077 0.07406 0.07592 0.08916 0.09404 0.10734 0.10974 0.11696 0.12127 0.12934 0.13343 0.13795 0.14496 0.15073 0.15470 0.16048 0.16726 0.17563 0.17741 0.17769 0.18503 0.19802 0.19959 0.20357 0.20643 0.21163 0.21603 0.22111 0.22722 0.22886 0.23160 0.23470 0.23791 0.24321 0.24722 0.25361 0.25941 0.26717 0.26904 0.27030 0.27506 0.28624 0.29173 0.29568 0.29954 0.30469 0.31245 0.32525 0.33080 0.33372 0.34353 0.35203 0.35818 0.36648 0.37192 0.37885 0.38289 0.40619 0.40973 0.42152 0.44633 0.45965 0.46939 0.48281 0.48712 0.49212 0.49914 0.50845 0.51197 0.51287 0.53345 0.54203 0.55173 0.55327 0.55956 0.57380 0.58026 0.58685 0.59844 0.60655 0.61027 0.62171 0.63277 0.63897 0.64041 0.65901 0.66849 0.69797 0.72101 0.78337 0.89208 0.92561 0.93815 0.94232 0.95094 0.95270 0.96044 0.96871 0.98359 0.98504 1.00149 1.00901 1.01240 1.01908 1.02345 1.03277 1.04175 1.04979 1.05626 1.06463 1.07953 1.08849 1.09818 1.10113 1.10550 1.11315 1.13249 1.18597 1.19486 1.21958 1.24320 1.24831 1.25952 1.26972 1.28342 1.28861 1.29406 1.29947 1.31286 1.32182 1.32888 1.33403 1.34750 1.35912 1.36519 1.37820 1.38428 1.39511 1.39883 1.40151 1.40678 1.42160 1.42776 1.44177 1.44402 1.45687 1.46702 1.48415 1.48855 1.49299 1.50632 1.53173 1.53924 1.55148 1.56202 1.57023 1.59044 1.60339 1.60490 1.61623 1.63736 1.64419 1.66117 1.67857 1.69465 1.69887 1.71658 1.72615 1.74074 1.75791 1.76390 1.79091 1.81566 1.83328 1.87499 1.95450 1.97982 2.00128 2.01189 2.01828 2.02479 2.10424 2.11348 2.12892 2.14123 2.17992 2.20934 2.22060 2.25051 2.26559 2.27335 2.29543 2.30062 2.30898 2.33592 2.35711 2.36876 2.41507 2.44292 2.44984 2.46326 2.46977 2.49527 2.50828 2.61629 2.63465 2.65780 2.66472 2.67741 2.69569 2.70287 2.71309 2.77232 2.77994 2.80436 2.81806 2.88857 2.93000 3.04734 3.06592 3.09712 3.09837 3.10373 3.11040 3.11227 3.11404 3.11774 3.13366 3.15386 3.15896 3.16706 3.17407 3.17956 3.19825 3.23878 3.26845 3.28551 3.29256 3.29712 3.30661 3.31437 3.32350 3.33650 3.35784 3.46895 3.61371 3.66064 3.67952 3.68574 3.70047 3.70863 3.71824 3.72261 3.77035 3.78943 3.80028 3.81001 3.81923 3.83066 3.83880 3.86590 3.87126 3.88228 3.89299 3.89389 3.90193 3.91321 3.91473 3.93682 3.96151 3.96210 3.97468 4.08404 4.23089 4.24535 4.36897 4.64776 4.65454 4.96129 4.96503 4.97940 4.97987 5.00286 5.01098 5.03821 5.07573 5.13551 5.35561 5.36044 5.37650 5.39507 5.40791 5.42573 5.43955 5.47202 5.55686 5.61402 5.63304 5.63590 5.64434 5.65386 5.66229 5.68609 5.70778 5.77853 6.32526 6.32970 6.39176 6.41696 6.42428 6.44599 6.47014 6.62571 6.69816 14.55580 49.86364 49.87059 49.88056 49.88630 49.90101 49.91609 49.92574 49.94542 49.97311 66.81687 66.84172 66.85226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.081100 -0.420231 -0.330778 -0.471072 -1.003914 0.562333 0.582639 0.266214 0.321642 0.383802 -0.951247 0.409129 -0.563620 0.343636 0.502784 0.271167 -0.594736 0.319256 -0.600952 0.311328 -0.710330 0.305137 -0.656162 0.383283 0.307057 -0.661280 0.291577 0.322846 -0.684329 0.405415 0.278305 -0.00000 -1.33110768e+00 -1.83515804e-01 -5.37456819e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3833 -0.4665 -1.3661 3.6784 -52.0320 -86.7886 -90.5067 10.2386 11.1317 -5.4106 24.4104 -10.3462 -14.0643 10.2386 11.1317 -5.4106 -64.3769 -13.5323 -12.5915 -8.7433 -11.5215 -23.1355 15.1140 -16.2449 -12.2558 -10.5889 -1791.1450 -1366.9262 -787.2488 110.7192 185.8263 117.6227 -31.9136 54.2588 24.9729 -473.0949 -469.5510 -386.4910 -123.1257 13.1553 -1.8660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1012.9914363 8.332E-9 1.192E-5 -3.1700868,-10.443443,13.6135298,2.3810386,6.0993258,14.0166669 C01 [X(B1F3H18O9)] -0.134344 -0.7004632 -1.2592412 0.000043822 -0.000053490 -0.000000053 -0.000000406 -0.000005808 -0.000021502 0.000002259 0.000017650 0.000002402 -0.000034024 0.000019025 0.000003404 0.000000955 0.000036480 0.000004774 -0.000006591 -0.000001293 -0.000010152 -0.000007952 -0.000007560 0.000003674 -0.000003322 -0.000008283 -0.000000087 0.000001633 0.000001939 0.000002795 0.000005771 0.000007786 -0.000007199 0.000002428 0.000002424 0.000007403 -0.000001928 -0.000015157 -0.000008988 0.000000807 0.000006012 -0.000001045 -0.000001848 0.000002784 -0.000002616 0.000004467 -0.000002557 -0.000007060 0.000001444 0.000003729 0.000005400 -0.000009106 -0.000011432 -0.000006644 0.000000367 0.000000496 0.000003211 -0.000006126 0.000005043 0.000005537 0.000009826 0.000008998 -0.000003544 0.000005634 -0.000015166 0.000009806 -0.000007727 0.000004057 -0.000001481 -0.000015392 0.000004353 0.000007507 0.000018911 0.000018254 -0.000000586 0.000006320 -0.000015173 0.000001306 -0.000007120 -0.000004948 0.000001438 -0.000000126 0.000001287 0.000016583 0.000003674 0.000001507 -0.000002129 0.000003434 0.000011024 0.000019729 -0.000011067 -0.000009551 -0.000014901 0.000000981 -0.000002432 -0.000006982 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9737,-.9439,.8826;-2.0307,-1.3864,.0584;-1.31,-1.052,2.2303;.192,-1.6694,.6075;-.7362,.5074,.5566;-1.2684,.9024,-.2306;.2494,.8071,.4625;-.4502,1.0909,4.4063;1.1761,2.1752,-1.4982;-.0793,-.8291,-3.1445;1.6494,1.2729,.2128;2.1194,.486,-.16;2.4311,-1.0088,-.9774;1.9926,-.9496,-1.8444;2.0496,1.4858,1.0904;1.8532,-1.5791,-.4511;.6771,2.1937,-2.3323;.9195,1.3703,-2.7869;.1994,.5009,4.012;-.3125,-.1142,3.4593;.8419,-.5323,-3.3007;1.085,-.8363,-4.1808;-1.8177,1.5296,-1.502;-1.0055,1.9249,-1.9037;-2.0812,.8167,-2.1032;-1.7966,-1.146,-2.6271;-1.8988,-1.4141,-1.6921;-2.4114,-1.6861,-3.1339;2.3409,1.6719,2.7736;1.6076,1.2514,3.2755;3.1566,1.4309,3.2209; Gaussian 16 GINC-CIBELES2-159 LAMSABHI Optimization 9Agua-BF3 CONF65 gas EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9737,-.9439,.8826;-2.0307,-1.3864,.0584;-1.31,-1.052,2.2303;.192,-1.6694,.6075;-.7362,.5074,.5566;-1.2684,.9024,-.2306;.2494,.8071,.4625;-.4502,1.0909,4.4063;1.1761,2.1752,-1.4982;-.0793,-.8291,-3.1445;1.6494,1.2729,.2128;2.1194,.486,-.16;2.4311,-1.0088,-.9774;1.9926,-.9496,-1.8444;2.0496,1.4858,1.0904;1.8532,-1.5791,-.4511;.6771,2.1937,-2.3323;.9195,1.3703,-2.7869;.1994,.5009,4.012;-.3125,-.1142,3.4593;.8419,-.5323,-3.3007;1.085,-.8363,-4.1808;-1.8177,1.5296,-1.502;-1.0055,1.9249,-1.9037;-2.0812,.8167,-2.1032;-1.7966,-1.146,-2.6271;-1.8988,-1.4141,-1.6921;-2.4114,-1.6861,-3.1339;2.3409,1.6719,2.7736;1.6076,1.2514,3.2755;3.1566,1.4309,3.2209; Optimization 9Agua-BF3 CONF65 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF65/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 1 2 5 5 6 7 8 9 10 10 11 11 12 13 13 14 15 17 17 19 19 21 23 23 26 26 29 29 2 3 4 5 27 6 7 23 11 19 17 21 26 12 15 13 14 16 21 29 18 24 20 30 22 24 25 27 28 30 31 1.4115 1.3932 1.4003 1.5063 1.7557 1.029 1.0345 1.5204 1.4964 0.962 0.9722 0.9803 1.8213 0.9894 0.9878 1.732 0.9733 0.9676 1.9024 1.7183 0.9712 1.757 0.9725 1.7574 0.9624 0.9886 0.9692 0.978 0.9625 0.9831 0.9611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 2 2 2 3 3 4 1 1 1 6 7 7 12 12 12 14 9 9 18 8 8 20 10 10 14 6 6 24 17 10 10 27 15 15 30 1 1 1 1 1 1 2 5 5 5 11 11 11 13 13 13 17 17 17 19 19 19 21 21 21 23 23 23 24 26 26 26 29 29 29 3 4 5 4 5 5 27 6 7 7 12 15 15 14 16 16 18 24 24 20 30 30 14 22 22 24 25 25 23 27 28 28 30 31 31 111.0851 110.262 107.0807 110.5331 108.7904 108.9927 122.0635 116.9947 116.6822 108.1714 105.0522 107.3298 108.2871 106.6635 98.304 104.5553 104.9122 106.2162 102.9172 105.391 116.8024 116.9809 112.3332 106.7042 118.5559 101.9967 108.2719 105.3954 161.279 114.6984 123.3893 106.4292 109.11 124.9361 106.7508 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 5 5 21 11 13 11 2 19 5 5 21 11 13 11 2 19 6 7 10 12 14 15 27 30 6 7 10 12 14 15 27 30 23 11 26 13 21 29 26 29 23 11 26 13 21 29 26 29 9 8 4 1 1 3 9 4 9 8 4 1 1 3 9 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 170.2947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 184.168 174.5507 165.2839 168.4267 164.5744 166.0778 175.4688 177.7169 182.0895 171.0908 169.1343 170.9388 183.3228 189.7029 175.7144 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 3 4 5 2 2 3 3 4 4 1 1 1 1 6 6 1 1 7 7 7 7 15 15 7 7 12 12 12 12 16 16 9 8 8 20 20 14 14 22 22 9 18 6 25 1 1 1 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 13 13 13 13 17 19 19 19 19 21 21 21 21 17 17 23 23 2 2 2 5 5 5 5 5 5 26 26 11 11 11 11 23 23 23 23 13 13 13 13 29 29 29 29 21 21 21 21 18 29 29 29 29 26 26 26 26 24 24 24 24 27 27 27 6 7 6 7 6 7 10 28 12 15 12 15 24 25 24 25 14 16 14 16 30 31 30 31 10 22 10 22 24 15 31 15 31 27 28 27 28 23 23 17 17 -178.3819 -55.4904 62.9572 -6.1078 -136.4771 -126.246 103.3846 113.1612 -17.2081 15.441 162.8401 30.9561 -84.9043 -101.9993 142.1404 -128.318 -18.9538 2.6394 112.0036 73.8378 -32.2256 -173.9189 80.0177 11.38 136.1879 -97.8478 26.9601 -88.0907 144.4957 12.2353 -115.1783 110.9513 -105.787 116.9857 18.7086 -118.5187 6.5681 -127.9706 141.3361 6.7974 -49.7741 60.204 28.5563 -84.4585 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00074 0.00092 0.00158 0.00183 0.00338 0.00397 0.00426 0.00464 0.00531 0.00603 0.00709 0.00836 0.00947 0.00994 0.01088 0.01128 0.01185 0.01275 0.01284 0.01417 0.01507 0.01557 0.01642 0.01721 0.01772 0.01844 0.01930 0.01977 0.02096 0.02174 0.02268 0.02363 0.02566 0.02767 0.02884 0.03079 0.03450 0.03714 0.04097 0.04574 0.04663 0.05511 0.05553 0.06035 0.06309 0.06593 0.07193 0.07762 0.07886 0.08353 0.08560 0.09090 0.09586 0.10273 0.11281 0.12206 0.14495 0.15450 0.19030 0.20524 0.22521 0.27299 0.28189 0.30431 0.34604 0.37373 0.40002 0.43983 0.44688 0.45919 0.47042 0.47144 0.48056 0.48947 0.49199 0.49476 0.49761 0.50564 0.51786 0.53913 0.53937 0.54066 0.54370 1.05176 1.16159 1.58451 Angle between quadratic step and forces= 75.59 degrees. 1 2 3 0.00085311 0.00000155 0.00000000 0.00000080 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.66740 2.63283 2.64609 2.84642 3.31772 1.94462 1.95495 2.87323 2.82782 1.81800 1.83716 1.85258 3.44182 1.86974 1.86659 3.27302 1.83934 1.82849 3.59505 3.24716 1.83533 3.32022 1.83771 3.32110 1.81867 1.86823 1.83144 1.84815 1.81885 1.85774 1.81613 1.93880 1.92444 1.86891 1.92917 1.89875 1.90228 2.13041 2.04194 2.03649 1.88795 1.83351 1.87326 1.88997 1.86163 1.71573 1.82483 1.83106 1.85382 1.79624 1.83942 2.03859 2.04170 1.96058 1.86234 2.06919 1.78018 1.88970 1.83950 2.81485 2.00186 2.15355 1.85754 1.90433 2.18055 1.86315 2.97220 3.21434 3.04648 2.88475 2.93960 2.87236 2.89860 3.06251 3.10175 3.17806 2.98610 2.95195 2.98345 3.19959 3.31094 3.06679 -3.11335 -0.96849 1.09881 -0.10660 -2.38197 -2.20341 1.80440 1.97504 -0.30034 0.26950 2.84210 0.54029 -1.48186 -1.78022 2.48082 -2.23957 -0.33081 0.04607 1.95483 1.28871 -0.56244 -3.03546 1.39657 0.19862 2.37693 -1.70777 0.47054 -1.53747 2.52192 0.21355 -2.01024 1.93647 -1.84633 2.04179 0.32653 -2.06854 0.11464 -2.23351 2.46678 0.11864 -0.86872 1.05076 0.49840 -1.47408 0.00001 0.00000 -0.00004 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00005 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00000 -0.00021 0.00015 -0.00115 0.00010 -0.00008 -0.00027 0.00024 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00049 0.00001 -0.00001 -0.00040 0.00048 0.00000 -0.00016 -0.00001 -0.00010 -0.00000 0.00005 0.00005 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00004 0.00010 -0.00015 0.00004 0.00052 0.00011 -0.00034 0.00005 0.00007 -0.00005 0.00001 0.00022 -0.00018 0.00004 -0.00000 0.00013 0.00026 0.00003 0.00108 -0.00061 0.00048 -0.00003 0.00105 -0.00019 -0.00052 -0.00008 -0.00026 -0.00011 -0.00006 0.00009 -0.00027 -0.00128 -0.00015 -0.00001 -0.00002 -0.00025 0.00042 -0.00009 -0.00008 -0.00005 0.00047 0.00001 -0.00031 0.00014 0.00037 -0.00022 0.00002 -0.00020 0.00108 -0.00077 -0.00067 -0.00060 0.00029 0.00048 0.00038 0.00056 0.00033 0.00051 0.00107 0.00088 0.00029 0.00031 0.00040 0.00042 0.00005 -0.00027 -0.00032 -0.00064 -0.00047 -0.00055 -0.00041 -0.00049 -0.00003 -0.00178 -0.00007 -0.00182 0.00073 -0.00080 0.00057 -0.00095 0.00024 -0.00196 0.00026 -0.00111 0.00112 -0.00052 -0.00038 0.00124 0.00138 -0.00233 -0.00219 0.00191 0.00258 0.00008 0.00000 -0.00021 0.00015 -0.00115 0.00010 -0.00008 -0.00027 0.00024 -0.00001 0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00049 0.00001 -0.00001 -0.00040 0.00048 0.00000 -0.00016 -0.00001 -0.00010 -0.00000 0.00005 0.00005 0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00004 0.00010 -0.00015 0.00004 0.00052 0.00011 -0.00034 0.00005 0.00007 -0.00005 0.00001 0.00022 -0.00018 0.00004 -0.00000 0.00013 0.00026 0.00003 0.00108 -0.00061 0.00048 -0.00003 0.00105 -0.00019 -0.00052 -0.00008 -0.00026 -0.00011 -0.00006 0.00009 -0.00027 -0.00128 -0.00015 -0.00001 -0.00002 -0.00025 0.00042 -0.00009 -0.00008 -0.00005 0.00047 0.00001 -0.00031 0.00014 0.00037 -0.00022 0.00002 -0.00020 0.00108 -0.00077 -0.00067 -0.00060 0.00029 0.00048 0.00038 0.00056 0.00033 0.00051 0.00107 0.00088 0.00029 0.00031 0.00040 0.00042 0.00005 -0.00027 -0.00032 -0.00064 -0.00047 -0.00055 -0.00041 -0.00049 -0.00003 -0.00178 -0.00007 -0.00182 0.00073 -0.00080 0.00057 -0.00095 0.00024 -0.00196 0.00026 -0.00111 0.00112 -0.00052 -0.00038 0.00124 0.00138 -0.00233 -0.00219 0.00191 0.00258 2.66749 2.63283 2.64588 2.84656 3.31656 1.94472 1.95487 2.87295 2.82806 1.81799 1.83717 1.85256 3.44178 1.86979 1.86658 3.27252 1.83935 1.82848 3.59465 3.24764 1.83533 3.32006 1.83770 3.32099 1.81867 1.86828 1.83149 1.84820 1.81884 1.85776 1.81614 1.93878 1.92443 1.86895 1.92926 1.89860 1.90232 2.13093 2.04205 2.03615 1.88799 1.83358 1.87320 1.88998 1.86185 1.71555 1.82487 1.83106 1.85395 1.79650 1.83945 2.03967 2.04109 1.96107 1.86231 2.07024 1.77999 1.88918 1.83942 2.81459 2.00176 2.15349 1.85763 1.90406 2.17926 1.86300 2.97219 3.21431 3.04624 2.88517 2.93951 2.87229 2.89855 3.06298 3.10176 3.17775 2.98624 2.95231 2.98323 3.19961 3.31074 3.06788 -3.11412 -0.96916 1.09821 -0.10631 -2.38150 -2.20303 1.80497 1.97537 -0.29982 0.27057 2.84297 0.54057 -1.48155 -1.77983 2.48124 -2.23952 -0.33107 0.04575 1.95420 1.28824 -0.56299 -3.03587 1.39608 0.19859 2.37515 -1.70783 0.46872 -1.53675 2.52113 0.21412 -2.01119 1.93670 -1.84830 2.04205 0.32542 -2.06743 0.11412 -2.23389 2.46802 0.12001 -0.87105 1.04857 0.50031 -1.47150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000010 0.004485 0.000853 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.003428e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.1368795187 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336164835 0.000000 1.411529 0.000000 1.393234 2.312681 0.000000 1.400251 2.306967 2.295722 0.000000 1.506259 2.347380 2.358357 2.366928 0.000000 2.175979 2.429657 3.142817 3.073946 1.029050 0.000000 2.176802 3.189626 3.002148 2.481378 1.034513 1.671273 0.000000 4.102577 5.247793 3.172739 4.739431 3.904111 4.712254 4.015376 0.000000 4.474186 5.038975 5.522377 4.492581 3.265102 3.033491 2.564128 6.219565 0.000000 4.126768 3.791694 5.518359 3.854498 3.989475 3.592052 3.974363 7.799865 3.648567 0.000000 3.499049 4.542999 4.270029 3.307073 2.528938 2.974431 1.496420 4.693262 1.991413 4.321795 0.000000 3.563494 4.558147 4.454109 2.991580 2.944214 3.413948 1.996812 5.274399 2.352438 3.933279 0.989426 0.000000 3.880233 4.596007 4.928147 2.821698 3.831974 4.230433 3.182858 6.457147 3.461840 3.321223 2.689549 1.732006 0.000000 4.029293 4.471986 5.245986 3.126057 3.915881 4.082676 3.383242 7.014379 3.248207 2.449008 3.047772 2.216766 0.973337 0.000000 3.884201 5.095448 4.361939 3.693129 3.000517 3.618584 2.023734 4.171328 2.817621 5.274945 0.987756 1.602481 3.262597 3.814073 0.000000 3.189514 3.921889 4.180044 1.971871 3.474707 3.993780 3.016684 6.002345 3.955950 3.398706 2.935269 2.102418 0.967595 1.535252 3.436322 0.000000 4.785949 5.085733 5.941420 4.878671 3.631451 3.141600 3.149099 6.920687 0.972186 3.220068 2.875945 3.116955 3.894659 3.442202 3.754987 4.376756 0.000000 4.733369 4.939519 6.000845 4.614227 3.829531 3.397123 3.365236 7.327725 1.540898 2.441922 3.088729 3.020290 3.349535 2.724301 4.040240 3.876421 0.971216 0.000000 3.640998 4.915923 2.804313 4.037400 3.579775 4.507188 3.562986 0.962046 5.841138 7.284325 4.139104 4.592575 5.670424 6.294152 3.595679 5.194240 6.583619 6.891933 0.000000 2.786663 4.017162 1.839884 3.287260 2.998587 3.944950 3.185171 1.538783 5.659844 6.646495 4.038906 4.401525 5.292655 5.842999 3.708246 4.703957 6.312600 6.537323 0.972477 0.000000 4.578805 4.501642 5.957542 4.121832 4.295394 3.992150 4.038166 7.981339 3.269766 0.980341 4.031792 3.540184 2.854873 1.902417 4.981264 3.199798 2.897561 1.972328 7.413199 6.870623 0.000000 5.466981 5.289729 6.847255 4.941648 5.250353 4.915921 4.995996 8.933641 4.034178 1.558735 4.906277 4.357283 3.479054 2.509141 5.840289 3.879810 3.572745 2.615353 8.348352 7.800444 0.962401 0.000000 3.537958 3.314107 4.566477 4.326984 2.540222 1.520446 2.941864 6.080334 3.062607 3.359092 3.876538 4.288452 4.977095 4.558783 4.656028 4.923814 2.711930 3.027999 5.960792 5.439013 3.815822 4.604336 0.000000 3.999330 3.983173 5.103398 4.545243 2.852241 1.978384 2.902295 6.389027 2.232972 3.159436 3.457331 3.856886 4.612473 4.153900 4.300088 4.749730 1.756985 2.189330 6.202795 5.779298 3.376745 4.144902 0.988623 0.000000 3.638880 3.086833 4.781870 4.323910 2.996616 2.043286 3.466300 6.716356 3.580748 2.792930 4.414739 4.640104 4.996101 4.447804 5.264108 4.893735 3.091451 3.127048 6.534288 5.910785 3.434864 4.132054 0.969157 1.557360 0.000000 3.610500 2.706342 4.882590 3.832874 3.740884 3.196640 4.188864 7.502335 4.598028 1.821331 5.078482 4.907622 4.540212 3.874192 5.961497 4.271190 4.166510 3.706070 7.125560 6.349177 2.791415 3.288389 2.902691 3.252716 2.051269 0.000000 2.775945 1.755660 3.982834 3.118478 3.178105 2.810635 3.767087 6.750095 4.730277 2.400479 4.841309 4.701431 4.407178 3.922035 5.633974 3.955336 4.478974 4.110295 6.372304 5.544704 3.297975 3.928196 2.950966 3.462929 2.275636 0.978000 0.000000 4.330061 3.228788 5.512637 4.558026 4.608357 4.054103 5.121482 8.271127 5.518566 2.484572 6.036994 5.838599 5.344004 4.647622 6.914138 5.039332 5.023295 4.533961 7.915931 7.095537 3.455822 3.747351 3.654607 4.065615 2.726686 0.962493 1.554137 0.000000 4.626523 5.986344 4.587307 4.524786 3.967322 4.758548 3.234675 3.285312 4.456251 6.865539 2.682353 3.171951 4.611317 5.321541 1.718325 4.604898 5.395468 5.747169 2.736913 3.271138 6.633428 7.498856 5.966158 5.756660 6.638533 7.363878 6.887719 8.292025 0.000000 4.148337 5.526789 3.861396 4.201564 3.666002 4.548167 3.155171 2.353493 4.881391 6.956326 3.063091 3.556746 4.886106 5.586207 2.241681 4.686079 5.762123 6.102484 1.757449 2.363289 6.856717 7.760759 5.885175 5.840057 6.536656 7.223374 6.639062 8.115484 0.983074 0.000000 5.307256 6.696807 5.205428 5.023001 4.806831 5.636721 4.055820 3.811809 5.171697 7.489774 3.368294 3.660486 4.909611 5.716499 2.401596 4.923646 6.129322 6.411062 3.199353 3.805066 7.193285 8.013617 6.860026 6.620328 7.493942 8.085413 7.601910 9.005608 0.961055 1.560338 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5706,-1.5374,-.3079;-.4894,-2.4546,-.1414;1.8053,-2.1761,-.2151;.451,-.8758,-1.5362;.4614,-.5284,.8051;-.3661,-.5918,1.4136;.5969,.4643,.5471;4.3327,-.8633,1.1831;-.9786,2.3728,1.2182;-3.1637,.1735,-.7055;.6807,1.9207,.2141;.3223,1.9951,-.7051;-.5792,1.6785,-2.1497;-1.5033,1.5401,-1.8773;1.638,2.1633,.1941;-.2436,.7894,-2.3318;-1.8872,2.156,1.4875;-2.374,2.0413,.655;4.0106,-.5346,.3382;3.3031,-1.1479,.0755;-3.1018,1.1251,-.9328;-3.9452,1.3712,-1.3255;-1.6428,-.4421,2.2256;-1.8303,.5246,2.1372;-2.3597,-.8879,1.7496;-3.0326,-1.5313,-.0782;-2.1718,-1.9638,-.2468;-3.7073,-2.2024,-.2229;3.3556,2.1199,.2138;3.6536,1.1834,.2403;3.9249,2.574,-.4133; 0.5636839 0.3766028 0.3041979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 407 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99143626195 -1012.99143626 1 1.009876675799e+03 -4.575943493312e+03 1.465972118216e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9659 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.93% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.12D-14 1.04D-09 XBig12= 4.45D+01 1.23D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.12D-14 1.04D-09 XBig12= 2.91D+00 2.30D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.71D-02 2.06D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 9.89D-05 1.28D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 1.79D-07 2.73D-05. 66 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 1.76D-10 1.34D-06. 7 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.47D-13 3.81D-08. 2 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.47D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 540 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.590 1.655 93.297 0.449 -1.917 83.910 114.431 2.142 110.681 0.708 -2.694 102.871 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9727.200S Fri Sep 30 00:41:33 2022 -24.66495 -24.65605 -24.65495 -19.17583 -19.17213 -19.16735 -19.14199 -19.14063 -19.13868 -19.13351 -19.13104 -19.12797 -6.88005 -1.21758 -1.17642 -1.17058 -1.07430 -1.06641 -1.05348 -1.03674 -1.03255 -1.03075 -1.02034 -1.01596 -1.00917 -0.60849 -0.59317 -0.59018 -0.58013 -0.56097 -0.55892 -0.55218 -0.54912 -0.54720 -0.53973 -0.53372 -0.51802 -0.51107 -0.46714 -0.45097 -0.43786 -0.43631 -0.43320 -0.42949 -0.42321 -0.41635 -0.41024 -0.40665 -0.39825 -0.38772 -0.38465 -0.38075 -0.37227 -0.37148 -0.35950 -0.34724 -0.34135 -0.33632 -0.32866 -0.32721 -0.32067 -0.02660 -0.00137 0.01280 0.03278 0.03627 0.04295 0.06077 0.07406 0.07592 0.08916 0.09404 0.10734 0.10974 0.11696 0.12127 0.12934 0.13343 0.13795 0.14496 0.15073 0.15470 0.16048 0.16726 0.17563 0.17741 0.17769 0.18503 0.19802 0.19959 0.20357 0.20643 0.21163 0.21603 0.22111 0.22722 0.22886 0.23160 0.23470 0.23791 0.24321 0.24722 0.25361 0.25941 0.26717 0.26904 0.27030 0.27506 0.28624 0.29173 0.29568 0.29954 0.30469 0.31245 0.32525 0.33080 0.33372 0.34353 0.35203 0.35818 0.36648 0.37192 0.37885 0.38289 0.40619 0.40973 0.42152 0.44633 0.45965 0.46939 0.48281 0.48712 0.49212 0.49914 0.50845 0.51197 0.51287 0.53345 0.54203 0.55173 0.55327 0.55956 0.57380 0.58026 0.58685 0.59844 0.60655 0.61027 0.62171 0.63277 0.63897 0.64041 0.65901 0.66849 0.69797 0.72101 0.78337 0.89208 0.92561 0.93815 0.94232 0.95094 0.95270 0.96044 0.96871 0.98359 0.98504 1.00149 1.00901 1.01240 1.01908 1.02345 1.03277 1.04175 1.04979 1.05626 1.06463 1.07953 1.08849 1.09818 1.10113 1.10550 1.11315 1.13249 1.18597 1.19486 1.21958 1.24320 1.24831 1.25952 1.26972 1.28342 1.28861 1.29406 1.29947 1.31286 1.32182 1.32888 1.33403 1.34750 1.35912 1.36519 1.37820 1.38428 1.39511 1.39883 1.40151 1.40678 1.42160 1.42776 1.44177 1.44402 1.45687 1.46702 1.48415 1.48855 1.49299 1.50632 1.53173 1.53924 1.55148 1.56202 1.57023 1.59044 1.60339 1.60490 1.61623 1.63736 1.64419 1.66117 1.67857 1.69465 1.69887 1.71658 1.72615 1.74074 1.75791 1.76390 1.79091 1.81566 1.83328 1.87499 1.95450 1.97982 2.00128 2.01189 2.01828 2.02479 2.10424 2.11348 2.12892 2.14123 2.17992 2.20934 2.22060 2.25051 2.26559 2.27335 2.29543 2.30062 2.30898 2.33592 2.35711 2.36876 2.41507 2.44292 2.44984 2.46326 2.46977 2.49527 2.50828 2.61629 2.63465 2.65780 2.66472 2.67741 2.69569 2.70287 2.71309 2.77232 2.77994 2.80436 2.81806 2.88857 2.93000 3.04734 3.06592 3.09712 3.09837 3.10373 3.11040 3.11227 3.11404 3.11774 3.13366 3.15386 3.15896 3.16706 3.17407 3.17956 3.19825 3.23878 3.26845 3.28551 3.29256 3.29712 3.30661 3.31437 3.32350 3.33650 3.35784 3.46895 3.61371 3.66064 3.67952 3.68574 3.70047 3.70863 3.71824 3.72261 3.77035 3.78943 3.80028 3.81001 3.81923 3.83066 3.83880 3.86590 3.87126 3.88228 3.89299 3.89389 3.90193 3.91321 3.91473 3.93682 3.96151 3.96210 3.97468 4.08404 4.23089 4.24535 4.36897 4.64776 4.65454 4.96129 4.96503 4.97940 4.97987 5.00286 5.01098 5.03821 5.07573 5.13551 5.35561 5.36044 5.37650 5.39507 5.40791 5.42573 5.43955 5.47202 5.55686 5.61402 5.63304 5.63590 5.64434 5.65386 5.66229 5.68609 5.70778 5.77853 6.32526 6.32970 6.39176 6.41696 6.42428 6.44599 6.47014 6.62571 6.69816 14.55580 49.86364 49.87059 49.88056 49.88630 49.90101 49.91609 49.92574 49.94542 49.97311 66.81687 66.84172 66.85226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.081100 -0.420231 -0.330778 -0.471072 -1.003914 0.562333 0.582639 0.266214 0.321642 0.383802 -0.951248 0.409130 -0.563620 0.343636 0.502784 0.271166 -0.594736 0.319256 -0.600952 0.311328 -0.710330 0.305137 -0.656162 0.383283 0.307057 -0.661280 0.291577 0.322847 -0.684329 0.405415 0.278305 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 11 13 17 19 21 23 26 29 B F F F O O O O O O O O O 1.081100 -0.420231 -0.330778 -0.471072 0.141058 -0.039334 0.051183 0.046162 -0.023409 -0.021392 0.034178 -0.046856 -0.000609 0.00000 -1.33110801e+00 -1.83515445e-01 -5.37456833e-01 1.01590274e+02 1.65529365e+00 9.32968865e+01 4.49137865e-01 -1.91742585e+00 8.39097082e+01 -1.9509 -0.0009 -0.0007 -0.0006 3.3468 5.1745 24.7334 28.8195 48.3677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.7304 28.8191 48.3673 57.6072 64.8871 72.7440 76.8584 92.6838 102.7627 108.5457 137.1487 146.7733 151.5026 157.1554 171.3095 178.7167 185.2676 200.1414 218.6196 242.3232 247.2977 258.6491 261.4658 275.4333 281.9256 294.4088 299.7566 312.1715 354.1437 365.3019 375.3146 398.5520 442.1714 475.2424 479.9437 496.1793 502.2563 512.0885 526.3255 539.2286 548.7168 608.0484 617.1402 648.5396 685.6180 710.3917 732.1298 748.4219 792.5118 801.6384 811.8191 869.2299 907.1892 961.7944 990.6306 1033.2940 1057.8588 1097.5495 1275.5186 1363.1043 1644.5222 1652.0541 1660.5143 1665.4890 1672.4752 1690.1479 1701.1417 1720.9034 1792.8603 2480.1126 2687.1033 3341.0798 3364.2518 3379.7539 3475.8131 3511.8575 3588.6454 3654.3898 3671.3105 3686.8371 3732.1881 3748.7779 3795.4020 3874.7785 3877.0700 3883.6674 3890.8582 5.5223 11.3029 5.2034 7.1062 5.8906 6.7267 7.0730 6.9493 7.8756 7.6187 5.8505 5.9900 6.0073 5.5436 3.9756 1.1520 6.1441 6.0574 6.3185 5.6481 4.7467 1.8492 2.2305 3.3902 1.6158 3.2146 1.2458 5.1689 3.3407 1.4757 1.0588 5.7541 1.1038 1.0786 1.1365 1.6011 2.2837 4.2947 5.9640 1.0801 1.1153 1.1001 1.1019 1.0710 1.0756 1.0706 1.1709 5.0405 1.0570 1.0453 1.0784 1.0643 1.0670 7.2525 1.0963 3.1697 1.4631 4.0849 1.1095 1.1326 1.0800 1.0775 1.0758 1.0726 1.0728 1.0741 1.0680 1.0663 1.0617 1.1266 1.0544 1.0631 1.0725 1.0636 1.0642 1.0617 1.0596 1.0563 1.0474 1.0564 1.0811 1.0665 1.0713 1.0686 1.0689 1.0712 1.0677 0.0020 0.0055 0.0072 0.0139 0.0146 0.0210 0.0246 0.0352 0.0490 0.0529 0.0648 0.0760 0.0812 0.0807 0.0687 0.0217 0.1243 0.1430 0.1779 0.1954 0.1710 0.0729 0.0898 0.1515 0.0757 0.1642 0.0660 0.2968 0.2469 0.1160 0.0879 0.5385 0.1271 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AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9737,-.9439,.8826;-2.0307,-1.3864,.0584;-1.31,-1.052,2.2303;.192,-1.6694,.6075;-.7362,.5074,.5566;-1.2684,.9024,-.2306;.2494,.8071,.4625;-.4502,1.0909,4.4063;1.1761,2.1752,-1.4982;-.0793,-.8291,-3.1445;1.6494,1.2729,.2128;2.1194,.486,-.16;2.4311,-1.0088,-.9774;1.9926,-.9496,-1.8444;2.0496,1.4858,1.0904;1.8532,-1.5791,-.4511;.6771,2.1937,-2.3323;.9195,1.3703,-2.7869;.1994,.5009,4.012;-.3125,-.1142,3.4593;.8419,-.5323,-3.3007;1.085,-.8363,-4.1808;-1.8177,1.5296,-1.502;-1.0055,1.9249,-1.9037;-2.0812,.8167,-2.1032;-1.7966,-1.146,-2.6271;-1.8988,-1.4141,-1.6921;-2.4114,-1.6861,-3.1339;2.3409,1.6719,2.7736;1.6076,1.2514,3.2755;3.1566,1.4309,3.2209; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] 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 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9737,-.9439,.8826;-2.0307,-1.3864,.0584;-1.31,-1.052,2.2303;.192,-1.6694,.6075;-.7362,.5074,.5566;-1.2684,.9024,-.2306;.2494,.8071,.4625;-.4502,1.0909,4.4063;1.1761,2.1752,-1.4982;-.0793,-.8291,-3.1445;1.6494,1.2729,.2128;2.1194,.486,-.16;2.4311,-1.0088,-.9774;1.9926,-.9496,-1.8444;2.0496,1.4858,1.0904;1.8532,-1.5791,-.4511;.6771,2.1937,-2.3323;.9195,1.3703,-2.7869;.1994,.5009,4.012;-.3125,-.1142,3.4593;.8419,-.5323,-3.3007;1.085,-.8363,-4.1808;-1.8177,1.5296,-1.502;-1.0055,1.9249,-1.9037;-2.0812,.8167,-2.1032;-1.7966,-1.146,-2.6271;-1.8988,-1.4141,-1.6921;-2.4114,-1.6861,-3.1339;2.3409,1.6719,2.7736;1.6076,1.2514,3.2755;3.1566,1.4309,3.2209; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 9Agua-BF3 CONF65 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.1368795187 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336164835 0.000000 1.411529 0.000000 1.393234 2.312681 0.000000 1.400251 2.306967 2.295722 0.000000 1.506259 2.347380 2.358357 2.366928 0.000000 2.175979 2.429657 3.142817 3.073946 1.029050 0.000000 2.176802 3.189626 3.002148 2.481378 1.034513 1.671273 0.000000 4.102577 5.247793 3.172739 4.739431 3.904111 4.712254 4.015376 0.000000 4.474186 5.038975 5.522377 4.492581 3.265102 3.033491 2.564128 6.219565 0.000000 4.126768 3.791694 5.518359 3.854498 3.989475 3.592052 3.974363 7.799865 3.648567 0.000000 3.499049 4.542999 4.270029 3.307073 2.528938 2.974431 1.496420 4.693262 1.991413 4.321795 0.000000 3.563494 4.558147 4.454109 2.991580 2.944214 3.413948 1.996812 5.274399 2.352438 3.933279 0.989426 0.000000 3.880233 4.596007 4.928147 2.821698 3.831974 4.230433 3.182858 6.457147 3.461840 3.321223 2.689549 1.732006 0.000000 4.029293 4.471986 5.245986 3.126057 3.915881 4.082676 3.383242 7.014379 3.248207 2.449008 3.047772 2.216766 0.973337 0.000000 3.884201 5.095448 4.361939 3.693129 3.000517 3.618584 2.023734 4.171328 2.817621 5.274945 0.987756 1.602481 3.262597 3.814073 0.000000 3.189514 3.921889 4.180044 1.971871 3.474707 3.993780 3.016684 6.002345 3.955950 3.398706 2.935269 2.102418 0.967595 1.535252 3.436322 0.000000 4.785949 5.085733 5.941420 4.878671 3.631451 3.141600 3.149099 6.920687 0.972186 3.220068 2.875945 3.116955 3.894659 3.442202 3.754987 4.376756 0.000000 4.733369 4.939519 6.000845 4.614227 3.829531 3.397123 3.365236 7.327725 1.540898 2.441922 3.088729 3.020290 3.349535 2.724301 4.040240 3.876421 0.971216 0.000000 3.640998 4.915923 2.804313 4.037400 3.579775 4.507188 3.562986 0.962046 5.841138 7.284325 4.139104 4.592575 5.670424 6.294152 3.595679 5.194240 6.583619 6.891933 0.000000 2.786663 4.017162 1.839884 3.287260 2.998587 3.944950 3.185171 1.538783 5.659844 6.646495 4.038906 4.401525 5.292655 5.842999 3.708246 4.703957 6.312600 6.537323 0.972477 0.000000 4.578805 4.501642 5.957542 4.121832 4.295394 3.992150 4.038166 7.981339 3.269766 0.980341 4.031792 3.540184 2.854873 1.902417 4.981264 3.199798 2.897561 1.972328 7.413199 6.870623 0.000000 5.466981 5.289729 6.847255 4.941648 5.250353 4.915921 4.995996 8.933641 4.034178 1.558735 4.906277 4.357283 3.479054 2.509141 5.840289 3.879810 3.572745 2.615353 8.348352 7.800444 0.962401 0.000000 3.537958 3.314107 4.566477 4.326984 2.540222 1.520446 2.941864 6.080334 3.062607 3.359092 3.876538 4.288452 4.977095 4.558783 4.656028 4.923814 2.711930 3.027999 5.960792 5.439013 3.815822 4.604336 0.000000 3.999330 3.983173 5.103398 4.545243 2.852241 1.978384 2.902295 6.389027 2.232972 3.159436 3.457331 3.856886 4.612473 4.153900 4.300088 4.749730 1.756985 2.189330 6.202795 5.779298 3.376745 4.144902 0.988623 0.000000 3.638880 3.086833 4.781870 4.323910 2.996616 2.043286 3.466300 6.716356 3.580748 2.792930 4.414739 4.640104 4.996101 4.447804 5.264108 4.893735 3.091451 3.127048 6.534288 5.910785 3.434864 4.132054 0.969157 1.557360 0.000000 3.610500 2.706342 4.882590 3.832874 3.740884 3.196640 4.188864 7.502335 4.598028 1.821331 5.078482 4.907622 4.540212 3.874192 5.961497 4.271190 4.166510 3.706070 7.125560 6.349177 2.791415 3.288389 2.902691 3.252716 2.051269 0.000000 2.775945 1.755660 3.982834 3.118478 3.178105 2.810635 3.767087 6.750095 4.730277 2.400479 4.841309 4.701431 4.407178 3.922035 5.633974 3.955336 4.478974 4.110295 6.372304 5.544704 3.297975 3.928196 2.950966 3.462929 2.275636 0.978000 0.000000 4.330061 3.228788 5.512637 4.558026 4.608357 4.054103 5.121482 8.271127 5.518566 2.484572 6.036994 5.838599 5.344004 4.647622 6.914138 5.039332 5.023295 4.533961 7.915931 7.095537 3.455822 3.747351 3.654607 4.065615 2.726686 0.962493 1.554137 0.000000 4.626523 5.986344 4.587307 4.524786 3.967322 4.758548 3.234675 3.285312 4.456251 6.865539 2.682353 3.171951 4.611317 5.321541 1.718325 4.604898 5.395468 5.747169 2.736913 3.271138 6.633428 7.498856 5.966158 5.756660 6.638533 7.363878 6.887719 8.292025 0.000000 4.148337 5.526789 3.861396 4.201564 3.666002 4.548167 3.155171 2.353493 4.881391 6.956326 3.063091 3.556746 4.886106 5.586207 2.241681 4.686079 5.762123 6.102484 1.757449 2.363289 6.856717 7.760759 5.885175 5.840057 6.536656 7.223374 6.639062 8.115484 0.983074 0.000000 5.307256 6.696807 5.205428 5.023001 4.806831 5.636721 4.055820 3.811809 5.171697 7.489774 3.368294 3.660486 4.909611 5.716499 2.401596 4.923646 6.129322 6.411062 3.199353 3.805066 7.193285 8.013617 6.860026 6.620328 7.493942 8.085413 7.601910 9.005608 0.961055 1.560338 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5706,-1.5374,-.3079;-.4894,-2.4546,-.1414;1.8053,-2.1761,-.2151;.451,-.8758,-1.5362;.4614,-.5284,.8051;-.3661,-.5918,1.4136;.5969,.4643,.5471;4.3327,-.8633,1.1831;-.9786,2.3728,1.2182;-3.1637,.1735,-.7055;.6807,1.9207,.2141;.3223,1.9951,-.7051;-.5792,1.6785,-2.1497;-1.5033,1.5401,-1.8773;1.638,2.1633,.1941;-.2436,.7894,-2.3318;-1.8872,2.156,1.4875;-2.374,2.0413,.655;4.0106,-.5346,.3382;3.3031,-1.1479,.0755;-3.1018,1.1251,-.9328;-3.9452,1.3712,-1.3255;-1.6428,-.4421,2.2256;-1.8303,.5246,2.1372;-2.3597,-.8879,1.7496;-3.0326,-1.5313,-.0782;-2.1718,-1.9638,-.2468;-3.7073,-2.2024,-.2229;3.3556,2.1199,.2138;3.6536,1.1834,.2403;3.9249,2.574,-.4133; 0.5636839 0.3766028 0.3041979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99143626204 -1012.99143626 1 1.009876657351e+03 -4.575943488816e+03 1.465972132168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT90.800S Fri Sep 30 00:41:45 2022 -24.66495 -24.65605 -24.65495 -19.17583 -19.17213 -19.16735 -19.14199 -19.14063 -19.13868 -19.13351 -19.13104 -19.12797 -6.88005 -1.21758 -1.17642 -1.17058 -1.07430 -1.06641 -1.05348 -1.03674 -1.03255 -1.03075 -1.02034 -1.01596 -1.00917 -0.60849 -0.59317 -0.59018 -0.58013 -0.56097 -0.55892 -0.55218 -0.54912 -0.54720 -0.53973 -0.53372 -0.51802 -0.51107 -0.46714 -0.45097 -0.43786 -0.43631 -0.43320 -0.42949 -0.42321 -0.41635 -0.41024 -0.40665 -0.39825 -0.38772 -0.38465 -0.38075 -0.37227 -0.37148 -0.35950 -0.34724 -0.34135 -0.33632 -0.32866 -0.32721 -0.32067 -0.02660 -0.00137 0.01280 0.03278 0.03627 0.04295 0.06077 0.07406 0.07592 0.08916 0.09404 0.10734 0.10974 0.11696 0.12127 0.12934 0.13343 0.13795 0.14496 0.15073 0.15470 0.16048 0.16726 0.17563 0.17741 0.17769 0.18503 0.19802 0.19959 0.20357 0.20643 0.21163 0.21603 0.22111 0.22722 0.22886 0.23160 0.23470 0.23791 0.24321 0.24722 0.25361 0.25941 0.26717 0.26904 0.27030 0.27506 0.28624 0.29173 0.29568 0.29954 0.30469 0.31245 0.32525 0.33080 0.33372 0.34353 0.35203 0.35818 0.36648 0.37192 0.37885 0.38289 0.40619 0.40973 0.42152 0.44633 0.45965 0.46939 0.48281 0.48712 0.49212 0.49914 0.50845 0.51197 0.51287 0.53345 0.54203 0.55173 0.55327 0.55956 0.57380 0.58026 0.58685 0.59844 0.60655 0.61027 0.62171 0.63277 0.63897 0.64041 0.65901 0.66849 0.69797 0.72101 0.78337 0.89208 0.92561 0.93815 0.94232 0.95094 0.95270 0.96044 0.96871 0.98359 0.98504 1.00149 1.00901 1.01240 1.01908 1.02345 1.03277 1.04175 1.04979 1.05626 1.06463 1.07953 1.08849 1.09818 1.10113 1.10550 1.11315 1.13249 1.18597 1.19486 1.21958 1.24320 1.24831 1.25952 1.26972 1.28342 1.28861 1.29406 1.29947 1.31286 1.32182 1.32888 1.33403 1.34750 1.35912 1.36519 1.37820 1.38428 1.39511 1.39883 1.40151 1.40678 1.42160 1.42776 1.44177 1.44402 1.45687 1.46702 1.48415 1.48855 1.49299 1.50632 1.53173 1.53924 1.55148 1.56202 1.57023 1.59044 1.60339 1.60490 1.61623 1.63736 1.64419 1.66117 1.67857 1.69465 1.69887 1.71658 1.72615 1.74074 1.75791 1.76390 1.79091 1.81566 1.83328 1.87499 1.95450 1.97982 2.00128 2.01189 2.01828 2.02479 2.10424 2.11348 2.12892 2.14123 2.17992 2.20934 2.22060 2.25051 2.26559 2.27335 2.29543 2.30062 2.30898 2.33592 2.35711 2.36876 2.41507 2.44292 2.44984 2.46326 2.46977 2.49527 2.50828 2.61629 2.63465 2.65780 2.66472 2.67741 2.69569 2.70287 2.71309 2.77232 2.77994 2.80436 2.81806 2.88857 2.93000 3.04734 3.06592 3.09712 3.09837 3.10373 3.11040 3.11227 3.11404 3.11774 3.13366 3.15386 3.15896 3.16706 3.17407 3.17956 3.19825 3.23878 3.26845 3.28551 3.29256 3.29712 3.30661 3.31437 3.32350 3.33650 3.35784 3.46895 3.61371 3.66064 3.67952 3.68574 3.70047 3.70863 3.71824 3.72261 3.77035 3.78943 3.80028 3.81001 3.81923 3.83066 3.83880 3.86590 3.87126 3.88228 3.89299 3.89389 3.90193 3.91321 3.91473 3.93682 3.96151 3.96210 3.97468 4.08404 4.23089 4.24535 4.36897 4.64776 4.65454 4.96129 4.96503 4.97940 4.97987 5.00286 5.01098 5.03821 5.07573 5.13551 5.35561 5.36044 5.37650 5.39507 5.40791 5.42573 5.43955 5.47202 5.55686 5.61402 5.63304 5.63590 5.64434 5.65386 5.66229 5.68609 5.70778 5.77853 6.32526 6.32970 6.39177 6.41696 6.42428 6.44599 6.47015 6.62571 6.69816 14.55580 49.86364 49.87059 49.88056 49.88630 49.90101 49.91609 49.92574 49.94542 49.97311 66.81687 66.84172 66.85226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.081099 -0.420231 -0.330778 -0.471072 -1.003914 0.562333 0.582639 0.266214 0.321642 0.383801 -0.951247 0.409129 -0.563620 0.343636 0.502784 0.271167 -0.594736 0.319256 -0.600951 0.311328 -0.710330 0.305137 -0.656162 0.383283 0.307057 -0.661280 0.291577 0.322846 -0.684329 0.405415 0.278305 -0.00000 -3.3833 -0.4664 -1.3661 3.6784 -52.0320 -86.7886 -90.5068 10.2386 11.1317 -5.4106 24.4104 -10.3462 -14.0643 10.2386 11.1317 -5.4106 -64.3768 -13.5323 -12.5915 -8.7433 -11.5215 -23.1355 15.1140 -16.2449 -12.2558 -10.5889 -1791.1451 -1366.9262 -787.2488 110.7192 185.8263 117.6227 -31.9136 54.2588 24.9729 -473.0949 -469.5510 -386.4910 -123.1257 13.1553 -1.8660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Wavefunction 9Agua-BF3 CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9914363 RMSD=3.751e-09 Dipole=-0.1343439,-0.7004629,-1.2592416 Quadrupole=-3.1700853,-10.4434411,13.6135265,2.3810405,6.0993262,14.0166677 PG=C01 [X(B1F3H18O9)] 0 -0.9736765859 -0.9439225244 0.8825768781 0 -2.0307275924 -1.3863717176 0.0583819082 0 -1.3099585911 -1.0520066848 2.2302906139 0 0.191982391 -1.6693813846 0.6075272383 0 -0.7362302298 0.5073548255 0.55664961 0 -1.2683641274 0.9024155333 -0.2305628592 0 0.2494259245 0.8070907999 0.4625315583 0 -0.4501915525 1.0909126339 4.4062894317 0 1.1760649033 2.1752171563 -1.4981629985 0 -0.0792847772 -0.8290826781 -3.1444678831 0 1.6494133558 1.2728673058 0.2128106172 0 2.1193581998 0.4860102318 -0.159977062 0 2.4310986362 -1.0088095084 -0.9773967547 0 1.9926330511 -0.9495567862 -1.8443585701 0 2.0495924696 1.4858238474 1.0904033871 0 1.8531545511 -1.5790720044 -0.4510687382 0 0.6770990176 2.1936906434 -2.3323312463 0 0.9195220692 1.370345094 -2.7868569652 0 0.1993967879 0.5009187557 4.0119857946 0 -0.3124527598 -0.1141536077 3.4593494402 0 0.841899488 -0.5322927543 -3.3006869171 0 1.0849880573 -0.8363491713 -4.1808420934 0 -1.8177258479 1.5296467924 -1.5019944324 0 -1.0054675473 1.9249446041 -1.9036810328 0 -2.0812334227 0.8166692311 -2.1032371003 0 -1.7965758338 -1.1460492869 -2.6270798696 0 -1.8988191615 -1.4140723721 -1.6920964149 0 -2.4113590121 -1.6860616179 -3.1338547346 0 2.3408839436 1.6718766175 2.7736073943 0 1.6076205938 1.2513740589 3.2755413336 0 3.1566370822 1.4308676432 3.2209186411 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9737,-.9439,.8826;-2.0307,-1.3864,.0584;-1.31,-1.052,2.2303;.192,-1.6694,.6075;-.7362,.5074,.5566;-1.2684,.9024,-.2306;.2494,.8071,.4625;-.4502,1.0909,4.4063;1.1761,2.1752,-1.4982;-.0793,-.8291,-3.1445;1.6494,1.2729,.2128;2.1194,.486,-.16;2.4311,-1.0088,-.9774;1.9926,-.9496,-1.8444;2.0496,1.4858,1.0904;1.8532,-1.5791,-.4511;.6771,2.1937,-2.3323;.9195,1.3703,-2.7869;.1994,.5009,4.012;-.3125,-.1142,3.4593;.8419,-.5323,-3.3007;1.085,-.8363,-4.1808;-1.8177,1.5296,-1.502;-1.0055,1.9249,-1.9037;-2.0812,.8167,-2.1032;-1.7966,-1.146,-2.6271;-1.8988,-1.4141,-1.6921;-2.4114,-1.6861,-3.1339;2.3409,1.6719,2.7736;1.6076,1.2514,3.2755;3.1566,1.4309,3.2209; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 9Agua-BF3 CONF65 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1087.1368795187 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336164835 0.000000 1.411529 0.000000 1.393234 2.312681 0.000000 1.400251 2.306967 2.295722 0.000000 1.506259 2.347380 2.358357 2.366928 0.000000 2.175979 2.429657 3.142817 3.073946 1.029050 0.000000 2.176802 3.189626 3.002148 2.481378 1.034513 1.671273 0.000000 4.102577 5.247793 3.172739 4.739431 3.904111 4.712254 4.015376 0.000000 4.474186 5.038975 5.522377 4.492581 3.265102 3.033491 2.564128 6.219565 0.000000 4.126768 3.791694 5.518359 3.854498 3.989475 3.592052 3.974363 7.799865 3.648567 0.000000 3.499049 4.542999 4.270029 3.307073 2.528938 2.974431 1.496420 4.693262 1.991413 4.321795 0.000000 3.563494 4.558147 4.454109 2.991580 2.944214 3.413948 1.996812 5.274399 2.352438 3.933279 0.989426 0.000000 3.880233 4.596007 4.928147 2.821698 3.831974 4.230433 3.182858 6.457147 3.461840 3.321223 2.689549 1.732006 0.000000 4.029293 4.471986 5.245986 3.126057 3.915881 4.082676 3.383242 7.014379 3.248207 2.449008 3.047772 2.216766 0.973337 0.000000 3.884201 5.095448 4.361939 3.693129 3.000517 3.618584 2.023734 4.171328 2.817621 5.274945 0.987756 1.602481 3.262597 3.814073 0.000000 3.189514 3.921889 4.180044 1.971871 3.474707 3.993780 3.016684 6.002345 3.955950 3.398706 2.935269 2.102418 0.967595 1.535252 3.436322 0.000000 4.785949 5.085733 5.941420 4.878671 3.631451 3.141600 3.149099 6.920687 0.972186 3.220068 2.875945 3.116955 3.894659 3.442202 3.754987 4.376756 0.000000 4.733369 4.939519 6.000845 4.614227 3.829531 3.397123 3.365236 7.327725 1.540898 2.441922 3.088729 3.020290 3.349535 2.724301 4.040240 3.876421 0.971216 0.000000 3.640998 4.915923 2.804313 4.037400 3.579775 4.507188 3.562986 0.962046 5.841138 7.284325 4.139104 4.592575 5.670424 6.294152 3.595679 5.194240 6.583619 6.891933 0.000000 2.786663 4.017162 1.839884 3.287260 2.998587 3.944950 3.185171 1.538783 5.659844 6.646495 4.038906 4.401525 5.292655 5.842999 3.708246 4.703957 6.312600 6.537323 0.972477 0.000000 4.578805 4.501642 5.957542 4.121832 4.295394 3.992150 4.038166 7.981339 3.269766 0.980341 4.031792 3.540184 2.854873 1.902417 4.981264 3.199798 2.897561 1.972328 7.413199 6.870623 0.000000 5.466981 5.289729 6.847255 4.941648 5.250353 4.915921 4.995996 8.933641 4.034178 1.558735 4.906277 4.357283 3.479054 2.509141 5.840289 3.879810 3.572745 2.615353 8.348352 7.800444 0.962401 0.000000 3.537958 3.314107 4.566477 4.326984 2.540222 1.520446 2.941864 6.080334 3.062607 3.359092 3.876538 4.288452 4.977095 4.558783 4.656028 4.923814 2.711930 3.027999 5.960792 5.439013 3.815822 4.604336 0.000000 3.999330 3.983173 5.103398 4.545243 2.852241 1.978384 2.902295 6.389027 2.232972 3.159436 3.457331 3.856886 4.612473 4.153900 4.300088 4.749730 1.756985 2.189330 6.202795 5.779298 3.376745 4.144902 0.988623 0.000000 3.638880 3.086833 4.781870 4.323910 2.996616 2.043286 3.466300 6.716356 3.580748 2.792930 4.414739 4.640104 4.996101 4.447804 5.264108 4.893735 3.091451 3.127048 6.534288 5.910785 3.434864 4.132054 0.969157 1.557360 0.000000 3.610500 2.706342 4.882590 3.832874 3.740884 3.196640 4.188864 7.502335 4.598028 1.821331 5.078482 4.907622 4.540212 3.874192 5.961497 4.271190 4.166510 3.706070 7.125560 6.349177 2.791415 3.288389 2.902691 3.252716 2.051269 0.000000 2.775945 1.755660 3.982834 3.118478 3.178105 2.810635 3.767087 6.750095 4.730277 2.400479 4.841309 4.701431 4.407178 3.922035 5.633974 3.955336 4.478974 4.110295 6.372304 5.544704 3.297975 3.928196 2.950966 3.462929 2.275636 0.978000 0.000000 4.330061 3.228788 5.512637 4.558026 4.608357 4.054103 5.121482 8.271127 5.518566 2.484572 6.036994 5.838599 5.344004 4.647622 6.914138 5.039332 5.023295 4.533961 7.915931 7.095537 3.455822 3.747351 3.654607 4.065615 2.726686 0.962493 1.554137 0.000000 4.626523 5.986344 4.587307 4.524786 3.967322 4.758548 3.234675 3.285312 4.456251 6.865539 2.682353 3.171951 4.611317 5.321541 1.718325 4.604898 5.395468 5.747169 2.736913 3.271138 6.633428 7.498856 5.966158 5.756660 6.638533 7.363878 6.887719 8.292025 0.000000 4.148337 5.526789 3.861396 4.201564 3.666002 4.548167 3.155171 2.353493 4.881391 6.956326 3.063091 3.556746 4.886106 5.586207 2.241681 4.686079 5.762123 6.102484 1.757449 2.363289 6.856717 7.760759 5.885175 5.840057 6.536656 7.223374 6.639062 8.115484 0.983074 0.000000 5.307256 6.696807 5.205428 5.023001 4.806831 5.636721 4.055820 3.811809 5.171697 7.489774 3.368294 3.660486 4.909611 5.716499 2.401596 4.923646 6.129322 6.411062 3.199353 3.805066 7.193285 8.013617 6.860026 6.620328 7.493942 8.085413 7.601910 9.005608 0.961055 1.560338 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5706,-1.5374,-.3079;-.4894,-2.4546,-.1414;1.8053,-2.1761,-.2151;.451,-.8758,-1.5362;.4614,-.5284,.8051;-.3661,-.5918,1.4136;.5969,.4643,.5471;4.3327,-.8633,1.1831;-.9786,2.3728,1.2182;-3.1637,.1735,-.7055;.6807,1.9207,.2141;.3223,1.9951,-.7051;-.5792,1.6785,-2.1497;-1.5033,1.5401,-1.8773;1.638,2.1633,.1941;-.2436,.7894,-2.3318;-1.8872,2.156,1.4875;-2.374,2.0413,.655;4.0106,-.5346,.3382;3.3031,-1.1479,.0755;-3.1018,1.1251,-.9328;-3.9452,1.3712,-1.3255;-1.6428,-.4421,2.2256;-1.8303,.5246,2.1372;-2.3597,-.8879,1.7496;-3.0326,-1.5313,-.0782;-2.1718,-1.9638,-.2468;-3.7073,-2.2024,-.2229;3.3556,2.1199,.2138;3.6536,1.1834,.2403;3.9249,2.574,-.4133; 0.5636839 0.3766028 0.3041979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 394 RedAO= T EigKep= 1.59D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 407 406 407 407 407 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99143626204 -1012.99143626 1 1.009876657351e+03 -4.575943488816e+03 1.465972132168e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415238220 LenY= 1415072130 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.2676 170.60 0.0164 0.000 61 62 0.69339 -1012.72435624 2 Singlet-A 7.4338 166.78 0.0236 0.000 59 62 0.13130 60 62 0.67871 60 64 0.10482 3 Singlet-A 7.6788 161.46 0.0252 0.000 59 62 0.60445 59 63 0.28755 60 62 -0.11624 4 Singlet-A 7.7735 159.50 0.0359 0.000 57 62 0.63673 58 62 0.24349 5 Singlet-A 7.8870 157.20 0.0368 0.000 57 62 -0.21327 58 62 0.45103 58 63 0.46535 6 Singlet-A 7.9686 155.59 0.0296 0.000 56 62 0.23605 59 62 -0.27335 59 63 0.50437 59 67 -0.11027 60 63 -0.10836 61 63 -0.21759 7 Singlet-A 8.0006 154.97 0.0216 0.000 55 62 0.66274 55 64 0.13701 8 Singlet-A 8.0882 153.29 0.0055 0.000 56 62 0.57883 57 62 0.12478 58 62 -0.14670 58 63 0.15970 59 62 0.15951 59 63 -0.11049 60 63 0.10821 61 63 0.15666 9 Singlet-A 8.1363 152.38 0.0296 0.000 56 62 0.23104 58 62 0.46201 58 63 -0.43252 10 Singlet-A 8.1669 151.81 0.0062 0.000 59 63 0.26992 61 63 0.61905 11 Singlet-A 8.2424 150.42 0.0036 0.000 54 62 -0.34000 59 63 0.10426 60 63 0.56744 12 Singlet-A 8.2776 149.78 0.0778 0.000 53 62 0.10105 54 62 0.55324 60 63 0.34279 13 Singlet-A 8.3897 147.78 0.0029 0.000 61 63 -0.10529 61 64 0.67691 14 Singlet-A 8.5639 144.77 0.0076 0.000 59 64 0.12832 60 62 -0.10419 60 64 0.66912 15 Singlet-A 8.6126 143.96 0.0102 0.000 53 62 -0.18285 56 63 0.32732 57 63 0.56152 16 Singlet-A 8.6822 142.80 0.0105 0.000 53 62 0.40527 56 63 0.51037 57 63 -0.18239 17 Singlet-A 8.7235 142.13 0.0355 0.000 53 62 0.51252 54 62 -0.12880 56 63 -0.28431 57 63 0.33591 18 Singlet-A 8.7782 141.24 0.0103 0.000 59 64 0.57533 59 65 -0.24312 59 66 -0.19096 59 68 0.10545 60 64 -0.10867 61 65 0.10376 19 Singlet-A 8.9039 139.25 0.0311 0.000 57 64 0.37782 58 64 0.16677 61 65 -0.19869 61 66 0.39577 61 67 -0.28605 20 Singlet-A 8.9367 138.74 0.0095 0.000 50 62 0.18219 52 62 0.38762 58 64 -0.19638 59 63 -0.10110 59 64 -0.21331 59 65 -0.18393 59 66 -0.17809 59 67 -0.13812 59 68 0.12593 60 65 0.12725 61 65 0.10440 61 66 0.15617 PT6437.500S Fri Sep 30 00:55:10 2022 -24.66495 -24.65605 -24.65495 -19.17583 -19.17213 -19.16735 -19.14199 -19.14063 -19.13868 -19.13351 -19.13104 -19.12797 -6.88005 -1.21758 -1.17642 -1.17058 -1.07430 -1.06641 -1.05348 -1.03674 -1.03255 -1.03075 -1.02034 -1.01596 -1.00917 -0.60849 -0.59317 -0.59018 -0.58013 -0.56097 -0.55892 -0.55218 -0.54912 -0.54720 -0.53973 -0.53372 -0.51802 -0.51107 -0.46714 -0.45097 -0.43786 -0.43631 -0.43320 -0.42949 -0.42321 -0.41635 -0.41024 -0.40665 -0.39825 -0.38772 -0.38465 -0.38075 -0.37227 -0.37148 -0.35950 -0.34724 -0.34135 -0.33632 -0.32866 -0.32721 -0.32067 -0.02660 -0.00137 0.01280 0.03278 0.03627 0.04295 0.06077 0.07406 0.07592 0.08916 0.09404 0.10734 0.10974 0.11696 0.12127 0.12934 0.13343 0.13795 0.14496 0.15073 0.15470 0.16048 0.16726 0.17563 0.17741 0.17769 0.18503 0.19802 0.19959 0.20357 0.20643 0.21163 0.21603 0.22111 0.22722 0.22886 0.23160 0.23470 0.23791 0.24321 0.24722 0.25361 0.25941 0.26717 0.26904 0.27030 0.27506 0.28624 0.29173 0.29568 0.29954 0.30469 0.31245 0.32525 0.33080 0.33372 0.34353 0.35203 0.35818 0.36648 0.37192 0.37885 0.38289 0.40619 0.40973 0.42152 0.44633 0.45965 0.46939 0.48281 0.48712 0.49212 0.49914 0.50845 0.51197 0.51287 0.53345 0.54203 0.55173 0.55327 0.55956 0.57380 0.58026 0.58685 0.59844 0.60655 0.61027 0.62171 0.63277 0.63897 0.64041 0.65901 0.66849 0.69797 0.72101 0.78337 0.89208 0.92561 0.93815 0.94232 0.95094 0.95270 0.96044 0.96871 0.98359 0.98504 1.00149 1.00901 1.01240 1.01908 1.02345 1.03277 1.04175 1.04979 1.05626 1.06463 1.07953 1.08849 1.09818 1.10113 1.10550 1.11315 1.13249 1.18597 1.19486 1.21958 1.24320 1.24831 1.25952 1.26972 1.28342 1.28861 1.29406 1.29947 1.31286 1.32182 1.32888 1.33403 1.34750 1.35912 1.36519 1.37820 1.38428 1.39511 1.39883 1.40151 1.40678 1.42160 1.42776 1.44177 1.44402 1.45687 1.46702 1.48415 1.48855 1.49299 1.50632 1.53173 1.53924 1.55148 1.56202 1.57023 1.59044 1.60339 1.60490 1.61623 1.63736 1.64419 1.66117 1.67857 1.69465 1.69887 1.71658 1.72615 1.74074 1.75791 1.76390 1.79091 1.81566 1.83328 1.87499 1.95450 1.97982 2.00128 2.01189 2.01828 2.02479 2.10424 2.11348 2.12892 2.14123 2.17992 2.20934 2.22060 2.25051 2.26559 2.27335 2.29543 2.30062 2.30898 2.33592 2.35711 2.36876 2.41507 2.44292 2.44984 2.46326 2.46977 2.49527 2.50828 2.61629 2.63465 2.65780 2.66472 2.67741 2.69569 2.70287 2.71309 2.77232 2.77994 2.80436 2.81806 2.88857 2.93000 3.04734 3.06592 3.09712 3.09837 3.10373 3.11040 3.11227 3.11404 3.11774 3.13366 3.15386 3.15896 3.16706 3.17407 3.17956 3.19825 3.23878 3.26845 3.28551 3.29256 3.29712 3.30661 3.31437 3.32350 3.33650 3.35784 3.46895 3.61371 3.66064 3.67952 3.68574 3.70047 3.70863 3.71824 3.72261 3.77035 3.78943 3.80028 3.81001 3.81923 3.83066 3.83880 3.86590 3.87126 3.88228 3.89299 3.89389 3.90193 3.91321 3.91473 3.93682 3.96151 3.96210 3.97468 4.08404 4.23089 4.24535 4.36897 4.64776 4.65454 4.96129 4.96503 4.97940 4.97987 5.00286 5.01098 5.03821 5.07573 5.13551 5.35561 5.36044 5.37650 5.39507 5.40791 5.42573 5.43955 5.47202 5.55686 5.61402 5.63304 5.63590 5.64434 5.65386 5.66229 5.68609 5.70778 5.77853 6.32526 6.32970 6.39177 6.41696 6.42428 6.44599 6.47015 6.62571 6.69816 14.55580 49.86364 49.87059 49.88056 49.88630 49.90101 49.91609 49.92574 49.94542 49.97311 66.81687 66.84172 66.85226 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.081099 -0.420231 -0.330778 -0.471072 -1.003914 0.562333 0.582639 0.266214 0.321642 0.383801 -0.951247 0.409129 -0.563620 0.343636 0.502784 0.271167 -0.594736 0.319256 -0.600951 0.311328 -0.710330 0.305137 -0.656162 0.383283 0.307057 -0.661280 0.291577 0.322846 -0.684329 0.405415 0.278305 -0.00000 -3.3833 -0.4664 -1.3661 3.6784 -52.0320 -86.7886 -90.5068 10.2386 11.1317 -5.4106 24.4104 -10.3462 -14.0643 10.2386 11.1317 -5.4106 -64.3768 -13.5323 -12.5915 -8.7433 -11.5215 -23.1355 15.1140 -16.2449 -12.2558 -10.5889 -1791.1451 -1366.9262 -787.2488 110.7192 185.8263 117.6227 -31.9136 54.2588 24.9729 -473.0949 -469.5510 -386.4910 -123.1257 13.1553 -1.8660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Electronic spectrum 9Agua-BF3CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9914363 RMSD=3.750e-09 PG=C01 [X(B1F3H18O9)] 0 -0.9736765859 -0.9439225244 0.8825768781 0 -2.0307275924 -1.3863717176 0.0583819082 0 -1.3099585911 -1.0520066848 2.2302906139 0 0.191982391 -1.6693813846 0.6075272383 0 -0.7362302298 0.5073548255 0.55664961 0 -1.2683641274 0.9024155333 -0.2305628592 0 0.2494259245 0.8070907999 0.4625315583 0 -0.4501915525 1.0909126339 4.4062894317 0 1.1760649033 2.1752171563 -1.4981629985 0 -0.0792847772 -0.8290826781 -3.1444678831 0 1.6494133558 1.2728673058 0.2128106172 0 2.1193581998 0.4860102318 -0.159977062 0 2.4310986362 -1.0088095084 -0.9773967547 0 1.9926330511 -0.9495567862 -1.8443585701 0 2.0495924696 1.4858238474 1.0904033871 0 1.8531545511 -1.5790720044 -0.4510687382 0 0.6770990176 2.1936906434 -2.3323312463 0 0.9195220692 1.370345094 -2.7868569652 0 0.1993967879 0.5009187557 4.0119857946 0 -0.3124527598 -0.1141536077 3.4593494402 0 0.841899488 -0.5322927543 -3.3006869171 0 1.0849880573 -0.8363491713 -4.1808420934 0 -1.8177258479 1.5296467924 -1.5019944324 0 -1.0054675473 1.9249446041 -1.9036810328 0 -2.0812334227 0.8166692311 -2.1032371003 0 -1.7965758338 -1.1460492869 -2.6270798696 0 -1.8988191615 -1.4140723721 -1.6920964149 0 -2.4113590121 -1.6860616179 -3.1338547346 0 2.3408839436 1.6718766175 2.7736073943 0 1.6076205938 1.2513740589 3.2755413336 0 3.1566370822 1.4308676432 3.2209186411 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(BF3H18O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9737,-.9439,.8826;-2.0307,-1.3864,.0584;-1.31,-1.052,2.2303;.192,-1.6694,.6075;-.7362,.5074,.5566;-1.2684,.9024,-.2306;.2494,.8071,.4625;-.4502,1.0909,4.4063;1.1761,2.1752,-1.4982;-.0793,-.8291,-3.1445;1.6494,1.2729,.2128;2.1194,.486,-.16;2.4311,-1.0088,-.9774;1.9926,-.9496,-1.8444;2.0496,1.4858,1.0904;1.8532,-1.5791,-.4511;.6771,2.1937,-2.3323;.9195,1.3703,-2.7869;.1994,.5009,4.012;-.3125,-.1142,3.4593;.8419,-.5323,-3.3007;1.085,-.8363,-4.1808;-1.8177,1.5296,-1.502;-1.0055,1.9249,-1.9037;-2.0812,.8167,-2.1032;-1.7966,-1.146,-2.6271;-1.8988,-1.4141,-1.6921;-2.4114,-1.6861,-3.1339;2.3409,1.6719,2.7736;1.6076,1.2514,3.2755;3.1566,1.4309,3.2209; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 9Agua-BF3 CONF65 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 11 19 19 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 747 A 669 A 669 952 747 61 61 1087.1368795187 31 31 31 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0336164835 0.000000 1.411529 0.000000 1.393234 2.312681 0.000000 1.400251 2.306967 2.295722 0.000000 1.506259 2.347380 2.358357 2.366928 0.000000 2.175979 2.429657 3.142817 3.073946 1.029050 0.000000 2.176802 3.189626 3.002148 2.481378 1.034513 1.671273 0.000000 4.102577 5.247793 3.172739 4.739431 3.904111 4.712254 4.015376 0.000000 4.474186 5.038975 5.522377 4.492581 3.265102 3.033491 2.564128 6.219565 0.000000 4.126768 3.791694 5.518359 3.854498 3.989475 3.592052 3.974363 7.799865 3.648567 0.000000 3.499049 4.542999 4.270029 3.307073 2.528938 2.974431 1.496420 4.693262 1.991413 4.321795 0.000000 3.563494 4.558147 4.454109 2.991580 2.944214 3.413948 1.996812 5.274399 2.352438 3.933279 0.989426 0.000000 3.880233 4.596007 4.928147 2.821698 3.831974 4.230433 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3.171951 4.611317 5.321541 1.718325 4.604898 5.395468 5.747169 2.736913 3.271138 6.633428 7.498856 5.966158 5.756660 6.638533 7.363878 6.887719 8.292025 0.000000 4.148337 5.526789 3.861396 4.201564 3.666002 4.548167 3.155171 2.353493 4.881391 6.956326 3.063091 3.556746 4.886106 5.586207 2.241681 4.686079 5.762123 6.102484 1.757449 2.363289 6.856717 7.760759 5.885175 5.840057 6.536656 7.223374 6.639062 8.115484 0.983074 0.000000 5.307256 6.696807 5.205428 5.023001 4.806831 5.636721 4.055820 3.811809 5.171697 7.489774 3.368294 3.660486 4.909611 5.716499 2.401596 4.923646 6.129322 6.411062 3.199353 3.805066 7.193285 8.013617 6.860026 6.620328 7.493942 8.085413 7.601910 9.005608 0.961055 1.560338 0.000000 BF3H18O9 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;11;13;17;19;21;23;26;29;6;7;8;9;10;12;14;15;16;18;20;22;24;25;27;28;30;31/rA:31nB0F0F0F0O0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5706,-1.5374,-.3079;-.4894,-2.4546,-.1414;1.8053,-2.1761,-.2151;.451,-.8758,-1.5362;.4614,-.5284,.8051;-.3661,-.5918,1.4136;.5969,.4643,.5471;4.3327,-.8633,1.1831;-.9786,2.3728,1.2182;-3.1637,.1735,-.7055;.6807,1.9207,.2141;.3223,1.9951,-.7051;-.5792,1.6785,-2.1497;-1.5033,1.5401,-1.8773;1.638,2.1633,.1941;-.2436,.7894,-2.3318;-1.8872,2.156,1.4875;-2.374,2.0413,.655;4.0106,-.5346,.3382;3.3031,-1.1479,.0755;-3.1018,1.1251,-.9328;-3.9452,1.3712,-1.3255;-1.6428,-.4421,2.2256;-1.8303,.5246,2.1372;-2.3597,-.8879,1.7496;-3.0326,-1.5313,-.0782;-2.1718,-1.9638,-.2468;-3.7073,-2.2024,-.2229;3.3556,2.1199,.2138;3.6536,1.1834,.2403;3.9249,2.574,-.4133; 0.5636839 0.3766028 0.3041979 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 669 RedAO= T EigKep= 3.94D-05 NBF= 669 NBsUse= 669 1.00D-06 EigRej= -1.00D+00 NBFU= 669 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 747 740 740 741 747 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1012.99866941588 -1013.04210038819 -0.043430972313 -1013.04233550310 -0.000235114903 -1013.04263665473 -0.000301151633 -1013.04265786616 -0.000021211433 -1013.04265917674 -0.000001310573 -1013.04265927035 -0.000000093611 -1013.04265928406 -0.000000013709 -1013.04265928420 -0.000000000145 -1013.04265928428 -0.000000000075 -1013.04265928 10 1.009727884945e+03 -4.576214024461e+03 1.466340217196e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414448408 LenY= 1413889652 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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14.41850 14.42302 14.43504 14.43834 14.44532 14.44682 14.45109 14.46121 14.48285 14.48652 14.49550 14.51127 14.51946 14.58047 14.64145 14.64741 14.65311 14.65873 14.68263 14.68703 14.69353 14.72143 14.76724 14.91855 15.02588 15.03017 15.04033 15.05080 15.06253 15.07864 15.08247 15.09003 16.03144 19.33514 19.35311 19.36635 19.37808 19.38321 19.38912 19.39577 19.43661 19.46179 19.48254 19.49876 19.58975 19.59641 19.64122 19.66688 49.96608 50.00355 50.00719 50.01584 50.04038 50.06068 50.06578 50.07542 50.13298 66.99013 67.06192 67.08362 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1.067113 -0.402698 -0.441257 -0.389393 -1.069517 0.647818 0.674731 0.229084 0.285345 0.394910 -0.950442 0.437660 -0.639274 0.346825 0.490121 0.303415 -0.583649 0.303740 -0.599328 0.346696 -0.665872 0.267232 -0.709122 0.399089 0.270741 -0.609591 0.323956 0.271108 -0.683189 0.452094 0.231653 -0.00000 -3.2426 -0.3013 -1.1709 3.4607 -52.2472 -85.5880 -89.2715 9.8856 10.5302 -5.2142 23.4551 -9.8858 -13.5693 9.8856 10.5302 -5.2142 -61.7378 -12.4099 -11.0138 -8.3679 -10.1323 -22.0696 14.5588 -14.8956 -11.7959 -9.9728 -1792.0296 -1355.1564 -776.5872 107.5259 179.2678 114.9173 -30.2437 49.8230 23.4864 -472.5095 -467.8578 -379.5889 -118.3435 12.3319 -2.9987 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-159 LAMSABHI 30-Sep-2022 0 Single Point 9Agua-BF3 CONF65 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0426593 RMSD=2.751e-09 Dipole=-0.1094541,-0.5957016,-1.2193916 Quadrupole=-2.982037,-10.0834357,13.0654726,2.3118204,5.9411295,13.3792543 PG=C01 [X(B1F3H18O9)] 0 -0.9736765859 -0.9439225244 0.8825768781 0 -2.0307275924 -1.3863717176 0.0583819082 0 -1.3099585911 -1.0520066848 2.2302906139 0 0.191982391 -1.6693813846 0.6075272383 0 -0.7362302298 0.5073548255 0.55664961 0 -1.2683641274 0.9024155333 -0.2305628592 0 0.2494259245 0.8070907999 0.4625315583 0 -0.4501915525 1.0909126339 4.4062894317 0 1.1760649033 2.1752171563 -1.4981629985 0 -0.0792847772 -0.8290826781 -3.1444678831 0 1.6494133558 1.2728673058 0.2128106172 0 2.1193581998 0.4860102318 -0.159977062 0 2.4310986362 -1.0088095084 -0.9773967547 0 1.9926330511 -0.9495567862 -1.8443585701 0 2.0495924696 1.4858238474 1.0904033871 0 1.8531545511 -1.5790720044 -0.4510687382 0 0.6770990176 2.1936906434 -2.3323312463 0 0.9195220692 1.370345094 -2.7868569652 0 0.1993967879 0.5009187557 4.0119857946 0 -0.3124527598 -0.1141536077 3.4593494402 0 0.841899488 -0.5322927543 -3.3006869171 0 1.0849880573 -0.8363491713 -4.1808420934 0 -1.8177258479 1.5296467924 -1.5019944324 0 -1.0054675473 1.9249446041 -1.9036810328 0 -2.0812334227 0.8166692311 -2.1032371003 0 -1.7965758338 -1.1460492869 -2.6270798696 0 -1.8988191615 -1.4140723721 -1.6920964149 0 -2.4113590121 -1.6860616179 -3.1338547346 0 2.3408839436 1.6718766175 2.7736073943 0 1.6076205938 1.2513740589 3.2755413336 0 3.1566370822 1.4308676432 3.2209186411