Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization 9-agua-BF3/ CONF4 gas EM64L-G16RevC.01 14-Mar-2024 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7144,-.8542,1.2658;1.9935,-1.4513,1.0001;.22,-.347,.043;-.1569,-1.851,1.7456;1.1209,.0291,3.0413;-.7497,1.1787,1.9525;.2017,-1.316,-3.5329;-.78,2.4379,.4269;-1.143,-1.9282,-1.2927;-2.0941,1.1044,1.1448;-1.295,-2.3445,.1731;.9286,-.8652,-2.2299;2.3599,1.2115,-.5032;1.9057,1.4452,.9507;-2.6465,-.7923,-.3009;-3.982,.0311,-.1577;-2.1505,.938,-1.5718;-.9036,.5467,-2.4035;.6938,2.4893,-.2789;-.6823,2.2141,-1.1865;3.4588,-.7656,-1.807;2.4985,-1.0106,-.6031;.8392,.2854,2.1579;-1.4674,1.725,1.5657;-1.8078,-2.2054,-.6387;.0474,-.9938,-2.6391;2.1064,1.9158,.1192;-3.0245,.122,-.1772;-1.442,1.3186,-2.1317;-.2746,2.7746,-.4158;2.596,-.5291,-1.452; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-6127292/Gau-390666.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-6127292/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF4/ #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 9-agua-BF3/ CONF4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 -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 R32 R33 1 1 1 1 2 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 23 23 24 26 24 30 25 24 28 25 26 31 27 23 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4363 1.4131 1.4081 1.4526 1.7377 0.962 1.8343 0.9814 0.9625 1.5092 1.0387 0.973 0.9773 1.8916 0.9702 0.9801 1.8703 0.9735 1.9849 0.9763 1.6776 0.9971 0.962 1.837 0.9799 1.8257 0.9797 1.5757 1.0189 1.5074 1.0366 0.9625 0.9808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 23 24 23 28 2 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 6 10 14 17 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 22 24 28 27 29 31 5 6 14 6 14 14 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 107.4987 108.6501 111.2993 109.4131 106.2508 113.533 108.9084 161.5649 161.123 155.5219 161.8537 162.1653 112.3325 103.8195 97.5331 119.0922 123.8419 96.4751 103.1322 106.5772 105.485 104.0122 103.7083 102.5109 106.7133 119.0613 107.6833 104.4381 109.585 101.9007 112.1213 121.6316 93.7761 107.0436 97.627 122.0689 104.4661 103.7003 111.4111 105.2263 103.6801 108.8008 126.9834 100.5551 106.7212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 26 25 26 27 29 24 26 25 26 27 29 8 12 15 18 19 20 8 12 15 18 19 20 30 31 28 29 30 30 30 31 28 29 30 30 2 1 1 1 3 1 2 1 1 1 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.4167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0617 175.3782 171.8487 173.921 175.9139 174.6087 183.0183 171.4305 184.5731 173.4164 188.8929 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 4 23 2 2 2 3 3 3 4 4 4 1 24 24 24 23 23 6 6 10 10 28 28 24 24 24 9 9 9 11 11 11 7 7 12 12 7 7 18 18 27 27 27 23 23 29 29 29 28 28 13 13 14 14 17 17 18 18 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 6 6 6 6 6 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 26 26 26 26 26 26 26 26 14 14 14 14 14 17 17 17 17 17 27 27 27 27 29 29 29 29 22 22 2 2 2 23 23 23 23 23 23 23 23 23 22 23 23 23 24 24 30 30 30 30 24 24 28 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 23 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1145.7316485958 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= 1.24D-04 NBF= 394 NBsUse= 394 1.00D-06 EigRej= -1.00D+00 NBFU= 394 Berny optimization. local minimum Step number 21 out of a maximum of 161 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00342 0.00396 0.00445 0.00639 0.00690 0.00792 0.00923 0.01005 0.01152 0.01202 0.01633 0.01694 0.01878 0.02029 0.02103 0.02781 0.03035 0.03355 0.03423 0.03732 0.03941 0.04311 0.04566 0.04692 0.05065 0.05301 0.05444 0.05665 0.05753 0.06027 0.06095 0.06412 0.06677 0.06777 0.07005 0.07038 0.07489 0.07821 0.07968 0.08225 0.08709 0.08848 0.09187 0.09922 0.10150 0.10563 0.10755 0.11207 0.11916 0.12225 0.12875 0.14495 0.14891 0.15037 0.15642 0.16032 0.17155 0.18974 0.19391 0.20239 0.22559 0.25080 0.31424 0.36234 0.37833 0.39693 0.40814 0.43258 0.43546 0.45023 0.47373 0.49345 0.50099 0.50624 0.51052 0.51229 0.51709 0.53071 0.53487 0.53964 0.54942 0.55001 0.55042 0.57603 0.58982 0.79594 -1.28244028e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A52 A53 A54 A55 A56 A57 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.71589 2.66932 2.65845 2.74684 3.27508 1.81776 3.53108 1.84972 1.81869 2.82095 1.96942 1.83802 1.84921 3.53899 1.83347 1.85058 3.55130 1.83993 3.72408 1.84516 3.16293 1.88649 1.81847 3.51006 1.84893 3.47410 1.84857 2.95522 1.92982 2.86911 1.95176 1.81901 1.85217 1.87765 1.89479 1.94029 1.91014 1.85708 1.98092 1.89370 2.78342 2.83619 2.72465 2.80527 2.83870 1.95644 1.80792 1.70224 2.09925 2.14200 1.68933 1.80850 1.85190 1.83092 1.81816 1.81452 1.78898 1.85832 2.10463 1.85422 1.82472 1.90882 1.77962 1.95965 2.11333 1.63233 1.86379 1.70417 2.14887 1.82516 1.80677 1.95126 1.84228 1.81579 1.90291 2.19202 1.74856 1.86141 3.01958 3.12874 3.05574 2.99812 3.04060 3.06477 3.05038 3.17800 2.99874 3.21178 3.02203 3.30183 0.20602 2.27150 -1.82080 -1.13433 2.85998 1.13389 3.10942 0.82054 -0.90554 1.00768 -1.28120 -3.00729 0.41862 -1.22980 2.85252 0.50632 -0.30987 1.61361 -0.11931 1.84773 -2.03430 -0.06726 -1.90505 0.00256 1.75398 -2.30051 0.01313 -1.49162 2.38377 0.16098 0.38127 -2.02652 2.03387 2.09368 -2.29737 -2.05059 -0.15844 -0.14104 -2.22780 -2.40002 1.79640 0.93760 3.07407 -0.89039 -1.29232 0.69570 0.80335 -1.16973 3.09210 1.16299 -0.88260 1.97724 0.07138 0.07439 -1.83147 0.16205 2.08906 -1.76447 0.16255 -1.26447 2.71242 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00004 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00005 0.00006 0.00003 -0.00004 0.00019 -0.00000 0.00018 -0.00005 -0.00002 -0.00004 0.00003 0.00000 -0.00005 0.00013 0.00001 -0.00004 -0.00019 0.00000 -0.00042 0.00001 0.00017 -0.00006 -0.00003 0.00024 -0.00000 -0.00055 0.00002 -0.00002 0.00005 -0.00031 0.00012 -0.00001 -0.00006 0.00004 -0.00003 -0.00005 -0.00009 0.00011 0.00001 -0.00007 -0.00019 0.00012 0.00020 -0.00017 -0.00007 -0.00001 -0.00009 0.00010 0.00001 -0.00004 0.00004 0.00004 0.00012 -0.00018 0.00000 0.00009 0.00012 0.00002 -0.00043 0.00030 0.00003 -0.00009 -0.00003 -0.00010 -0.00022 0.00002 0.00026 -0.00000 0.00004 0.00003 0.00003 -0.00007 -0.00004 0.00001 -0.00008 0.00034 0.00012 0.00001 0.00009 0.00018 -0.00022 0.00037 -0.00000 -0.00011 0.00007 0.00017 -0.00000 -0.00001 -0.00001 -0.00014 0.00029 0.00020 0.00017 0.00039 0.00045 0.00039 0.00030 0.00037 0.00031 0.00033 0.00039 0.00033 -0.00052 0.00043 0.00051 0.00053 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0.00005 -0.00001 -0.00004 -0.00009 -0.00004 -0.00034 0.00004 0.00007 -0.00020 -0.00016 0.00043 -0.00013 -0.00009 -0.00002 -0.00014 0.00016 0.00007 0.00013 0.00013 0.00011 -0.00007 -0.00010 0.00010 -0.00006 -0.00009 0.00011 -0.00008 -0.00010 0.00010 -0.00029 0.00021 0.00025 0.00011 -0.00017 -0.00004 -0.00025 -0.00032 -0.00019 -0.00027 -0.00012 0.00007 0.00010 -0.00000 0.00009 -0.00017 -0.00011 -0.00013 -0.00008 -0.00002 -0.00005 0.00013 0.00002 -0.00001 -0.00012 0.00009 0.00027 0.00011 0.00028 -0.00001 0.00005 0.00013 -0.00003 -0.00010 0.00014 0.00022 0.00023 0.00001 -0.00001 0.00028 0.00027 0.00032 0.00032 -0.00012 -0.00002 -0.00016 -0.00006 -0.00000 0.00011 -0.00006 0.00006 0.00005 -0.00006 0.00033 -0.00001 0.00030 -0.00007 -0.00002 0.00004 -0.00002 -0.00002 -0.00004 0.00026 0.00001 -0.00002 -0.00043 0.00001 -0.00028 -0.00002 0.00014 -0.00004 -0.00003 0.00014 -0.00002 -0.00087 0.00003 -0.00001 0.00004 -0.00043 0.00014 -0.00001 -0.00007 -0.00000 -0.00004 0.00001 -0.00006 0.00012 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3.53138 1.84965 1.81867 2.82099 1.96939 1.83799 1.84917 3.53925 1.83348 1.85055 3.55087 1.83994 3.72380 1.84514 3.16307 1.88644 1.81844 3.51020 1.84891 3.47323 1.84860 2.95522 1.92986 2.86868 1.95190 1.81901 1.85210 1.87765 1.89475 1.94030 1.91008 1.85720 1.98089 1.89360 2.78330 2.83621 2.72487 2.80513 2.83858 1.95642 1.80773 1.70231 2.09934 2.14212 1.68920 1.80870 1.85194 1.83082 1.81817 1.81474 1.78922 1.85829 2.10425 1.85443 1.82471 1.90864 1.77970 1.95947 2.11313 1.63238 1.86403 1.70418 2.14895 1.82519 1.80673 1.95124 1.84222 1.81584 1.90282 2.19232 1.74858 1.86138 3.01933 3.12896 3.05559 2.99830 3.04043 3.06508 3.05033 3.17808 2.99872 3.21162 3.02218 3.30177 0.20645 2.27183 -1.82052 -1.13401 2.86033 1.13439 3.10966 0.82082 -0.90512 1.00793 -1.28091 -3.00686 0.41781 -1.22916 2.85328 0.50696 -0.31070 1.61277 -0.11926 1.84763 -2.03429 -0.06740 -1.90638 0.00142 1.75537 -2.29914 0.01453 -1.49186 2.38376 0.16076 0.38116 -2.02641 2.03378 2.09404 -2.29698 -2.05041 -0.15825 -0.14127 -2.22825 -2.39982 1.79639 0.93768 3.07426 -0.89011 -1.29240 0.69544 0.80303 -1.16988 3.09160 1.16302 -0.88254 1.97747 0.07164 0.07467 -1.83116 0.16224 2.08928 -1.76434 0.16271 -1.26399 2.71255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.001653 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.405479e-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 R32 R33 1 1 1 1 2 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 23 23 24 26 24 30 25 24 28 25 26 31 27 23 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4372 1.4125 1.4068 1.4536 1.7331 0.9619 1.8686 0.9788 0.9624 1.4928 1.0422 0.9726 0.9786 1.8728 0.9702 0.9793 1.8793 0.9736 1.9707 0.9764 1.6737 0.9983 0.9623 1.8574 0.9784 1.8384 0.9782 1.5638 1.0212 1.5183 1.0328 0.9626 0.9801 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 23 24 23 28 2 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 6 10 14 17 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 22 24 28 27 29 31 5 6 14 6 14 14 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 107.5814 108.5637 111.1704 109.4428 106.4031 113.4981 108.5009 159.4781 162.5019 156.111 160.7304 162.6453 112.0955 103.5861 97.5309 120.2784 122.7276 96.7914 103.6197 106.1059 104.9042 104.1728 103.9645 102.5008 106.4738 120.5866 106.2388 104.549 109.3675 101.9648 112.2799 121.0847 93.5258 106.7872 97.6419 123.1212 104.574 103.5205 111.799 105.5552 104.037 109.0285 125.5933 100.185 106.651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 24 26 25 26 27 29 24 26 25 26 27 8 12 15 18 19 20 8 12 15 18 19 30 31 28 29 30 30 30 31 28 29 30 2 1 1 1 3 1 2 1 1 1 3 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.0089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.2638 175.081 171.7796 174.2136 175.5984 174.774 182.0861 171.8154 184.0213 173.1493 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 4 23 2 2 2 3 3 3 4 4 4 1 24 24 24 23 23 6 6 10 10 28 28 24 24 24 9 9 9 11 11 11 7 7 12 12 7 7 18 18 27 27 27 23 23 29 29 29 28 28 13 13 14 14 17 17 18 18 2 1 1 1 1 1 1 1 1 1 1 1 1 2 6 6 6 6 6 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 26 26 26 26 26 26 26 26 14 14 14 14 14 17 17 17 17 17 27 27 27 27 29 29 29 29 22 2 2 2 23 23 23 23 23 23 23 23 23 22 23 23 23 24 24 30 30 30 30 24 24 28 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 23 23 23 27 27 28 28 28 29 29 30 30 30 30 30 30 30 30 31 22 22 22 5 6 14 5 6 14 5 6 14 31 1 5 14 8 10 19 20 19 20 6 8 15 16 17 10 16 17 10 16 17 17 20 17 20 21 22 21 22 1 5 6 13 19 10 15 16 18 20 8 20 8 20 8 19 8 19 12 11.8042 130.1475 -104.3241 -64.9923 163.8647 64.9672 178.1568 47.0137 -51.8838 57.7357 -73.4073 -172.3048 23.9851 -70.4622 163.4371 29.0099 -17.7545 92.4528 -6.836 105.8669 -116.5567 -3.8538 -109.1511 0.1469 100.4954 -131.8093 0.7525 -85.4637 136.58 9.2235 21.8452 -116.1111 116.5323 119.9588 -131.6295 -117.4899 -9.0782 -8.0809 -127.6438 -137.5111 102.926 53.7205 176.1313 -51.0157 -74.0442 39.8606 46.0288 -67.0203 177.164 66.6344 -50.5692 113.2877 4.0897 4.2625 -104.9354 9.2845 119.6945 -101.0967 9.3132 -72.4487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0374775516 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7144,-.8542,1.2658;1.9935,-1.4513,1.0001;.22,-.347,.043;-.1569,-1.851,1.7456;1.1209,.0291,3.0413;-.7497,1.1787,1.9525;.2017,-1.316,-3.5329;-.78,2.4379,.4269;-1.143,-1.9282,-1.2927;-2.0941,1.1044,1.1448;-1.295,-2.3445,.1731;.9286,-.8652,-2.2299;2.3599,1.2115,-.5032;1.9056,1.4452,.9508;-2.6465,-.7923,-.3009;-3.982,.0311,-.1577;-2.1505,.938,-1.5718;-.9036,.5467,-2.4035;.6938,2.4893,-.2789;-.6823,2.2141,-1.1865;3.4588,-.7656,-1.807;2.4985,-1.0106,-.6031;.8392,.2854,2.1579;-1.4674,1.725,1.5657;-1.8078,-2.2054,-.6386;.0474,-.9938,-2.6391;2.1064,1.9158,.1192;-3.0245,.122,-.1772;-1.442,1.3186,-2.1317;-.2746,2.7747,-.4158;2.596,-.5291,-1.452; 0.000000 1.436348 0.000000 1.413137 2.297974 0.000000 1.408148 2.310752 2.302745 0.000000 2.024281 2.668222 3.153203 2.616514 0.000000 2.597645 3.917745 2.629449 3.094023 2.450747 0.000000 4.848084 4.876168 3.704935 5.317607 6.773060 6.100646 0.000000 3.711442 4.811042 2.983751 4.530042 4.031218 1.978360 5.543925 0.000000 3.339130 3.914348 2.478378 3.195254 5.266883 4.509878 2.683525 4.706569 0.000000 3.426216 4.822991 2.945456 3.584460 3.884523 1.570161 5.745414 2.005081 4.005399 0.000000 2.730002 3.506558 2.510423 2.002903 4.438140 3.984537 4.126988 4.816731 1.531327 3.671264 0.000000 3.502318 3.451143 2.436599 4.237283 5.350005 4.948415 1.558671 4.570387 2.509988 4.940167 3.592664 0.000000 3.178667 3.079659 2.703010 4.557361 3.936578 3.962436 4.497246 3.496839 4.769841 4.750314 5.143978 3.056587 0.000000 2.608789 2.898277 2.622497 3.968737 2.644228 2.850516 5.534535 2.910725 5.070292 4.018961 5.021078 4.050851 1.541060 0.000000 3.708718 4.863809 2.921234 3.392232 5.102804 3.544112 4.339576 3.801041 2.129440 2.448056 2.112020 4.063013 5.396321 5.224536 0.000000 4.986643 6.264535 4.223762 4.668616 6.022698 4.027111 5.541656 4.048145 3.631425 2.532313 3.601789 5.404826 6.460072 6.155740 1.575450 0.000000 4.412661 5.430976 3.142912 4.770473 5.727866 3.800078 3.802481 2.850033 3.050903 2.722237 3.814590 3.628439 4.643286 4.803398 2.203414 2.485312 0.000000 4.247888 4.895864 2.836670 4.849877 5.832023 4.404301 2.442675 3.406328 2.723327 3.784034 3.892454 2.319620 3.834497 4.466562 3.041668 3.845340 1.549082 0.000000 3.683123 4.341981 2.893538 4.864141 4.154356 2.963193 5.030996 1.634912 4.890429 3.423063 5.246455 3.887707 2.111586 2.017532 4.682678 5.284052 3.488309 3.292324 0.000000 4.168839 5.037467 2.980781 5.039621 5.089223 3.306029 4.329957 1.631764 4.169216 2.942670 4.796319 3.628508 3.275248 3.443330 3.698759 4.088039 1.983024 2.076121 1.671328 0.000000 4.120896 3.239940 3.753357 5.183825 5.440930 5.968710 3.726991 5.763664 4.774171 6.560877 5.386297 2.567181 2.610825 3.860748 6.288392 7.662944 5.866971 4.594357 4.535895 5.139306 0.000000 2.588475 1.737667 2.459545 3.643292 4.032406 4.677015 3.735319 4.868360 3.818160 5.349815 4.095427 2.265434 2.228577 2.965939 5.158514 6.578796 5.133043 4.152194 3.951033 4.566876 1.559363 0.000000 1.452641 2.385175 2.292604 2.393014 0.962034 1.834297 5.946102 3.201714 4.553716 3.209612 3.925691 4.537056 3.201756 1.984850 4.399748 5.354501 4.824356 4.889985 3.288739 4.149648 4.866976 3.472155 0.000000 3.391532 4.731413 3.075553 3.812758 3.428204 0.981386 6.166795 1.509227 4.649944 0.977257 4.304642 5.182389 4.380908 3.440063 3.348368 3.487500 3.306056 4.178670 2.942425 2.903518 6.468845 5.283499 2.782681 0.000000 3.437220 4.207627 2.833805 2.921587 5.206934 4.391537 3.633976 4.873591 0.972953 3.770637 0.970166 3.437514 5.391031 5.444569 1.677581 3.155995 3.296819 3.392139 5.331776 4.593350 5.583488 4.469161 4.586037 4.519186 0.000000 3.963967 4.152150 2.764441 4.472363 5.870770 5.141798 0.962497 4.675644 2.025609 4.827729 3.396321 0.980052 3.843565 4.721141 3.572840 4.841965 3.114783 1.825688 4.256822 3.596301 3.518774 3.186452 5.027404 5.231397 2.985282 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4.840984 3.829362 5.324039 4.093800 2.267973 2.223740 2.948508 5.152296 6.568716 5.125363 4.140066 3.915881 4.536279 1.558166 0.000000 1.453564 2.384796 2.295159 2.392188 0.961915 1.868567 5.953041 3.195651 4.565432 3.219843 3.917419 4.546749 3.201461 1.970697 4.405333 5.347678 4.844496 4.901462 3.275429 4.147183 4.855213 3.457069 0.000000 3.400908 4.743771 3.075791 3.817027 3.471163 0.978831 6.187614 1.492784 4.657805 0.978560 4.297830 5.190802 4.393355 3.447157 3.343656 3.463807 3.310692 4.184084 2.941577 2.898724 6.463633 5.276542 2.806338 0.000000 3.430415 4.198991 2.839493 2.905370 5.208171 4.396769 3.634003 4.859414 0.972636 3.752000 0.970230 3.452731 5.416464 5.441680 1.673748 3.151938 3.312888 3.395617 5.328803 4.596553 5.586912 4.472453 4.585114 4.514650 0.000000 3.962054 4.141887 2.773802 4.462030 5.873158 5.177645 0.962412 4.689740 2.031325 4.822583 3.395747 0.979284 3.883535 4.740481 3.581395 4.864019 3.131636 1.838413 4.276679 3.615089 3.513065 3.182870 5.038808 5.247604 2.990765 0.000000 3.299292 3.482561 2.945307 4.677918 3.591363 3.491373 5.275113 2.946978 5.252051 4.388898 5.449416 3.846535 0.973649 0.976418 5.492902 6.381458 4.697171 4.182780 1.563837 3.089680 3.566494 3.028322 2.890640 3.862011 5.742950 4.539940 0.000000 4.118050 5.382200 3.281499 3.963961 5.265509 3.281367 4.892317 3.269125 3.000851 1.872753 3.027608 4.568449 5.519721 5.224413 0.998286 0.962292 1.857446 3.111257 4.410473 3.306583 6.734775 5.643250 4.521070 2.821415 2.664113 4.105580 5.446339 0.000000 4.568433 5.403182 3.196900 5.162871 5.928625 4.164127 3.435508 2.879093 3.375783 3.338887 4.331335 3.213112 4.151568 4.559686 3.053518 3.494119 0.978412 0.978223 3.071770 1.518267 5.312913 4.805134 4.977034 3.723348 3.852000 2.808640 4.255546 2.799725 0.000000 4.097170 4.981075 3.167054 5.082239 4.623269 2.892895 5.194023 1.042170 4.864182 2.902415 5.233087 4.232162 3.055496 2.887648 4.279223 4.619719 2.869230 3.060681 1.021217 1.032829 5.301107 4.660299 3.738179 2.527883 5.206050 4.401454 2.577632 3.823019 2.541560 0.000000 3.313357 2.684568 2.806637 4.417737 4.731917 5.085426 3.277522 4.845314 4.016071 5.577513 4.596463 1.879269 1.988389 3.169495 5.373242 6.725389 4.961612 3.774453 3.720034 4.251241 0.962581 0.980124 4.082304 5.531448 4.793991 2.858129 2.935936 5.793757 4.471792 4.461664 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2177,-.341,-1.1765;-2.4688,-.8321,-.6673;-.3095,-.2858,-.0961;-.7415,-1.2456,-2.1429;-1.9345,1.0718,-2.4336;.4166,1.615,-1.7958;.4593,-2.3391,2.8988;1.1061,2.3152,-.0903;1.0025,-2.3755,.2738;1.8624,1.1114,-1.4746;.6442,-2.3215,-1.2155;-.4594,-1.384,2.0841;-1.8528,1.3013,1.4778;-1.7659,1.8815,.0513;2.3739,-1.1788,-.8309;3.7509,-.5194,-1.2136;2.6321,.1361,.9423;1.6037,-.3441,1.9948;-.0821,2.3406,1.0443;1.401,1.639,1.3695;-2.9201,-.8304,2.5342;-2.4031,-.8132,1.0644;-1.3501,1.0193,-1.6713;1.3049,1.9147,-1.5145;1.3808,-2.5083,-.6123;.4425,-1.7631,2.1279;-1.6284,2.1134,.9898;2.8865,-.3222,-.8396;2.1904,.4064,1.7725;.9272,2.4439,.9283;-2.1624,-.5951,1.9891; 0.5253254 0.4579969 0.4440093 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= 1.23D-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 -3.12428632e-01 -5.93978927e-01 1.07751626e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 5 9 9 9 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 -0.000673179 -0.000803009 -0.000421305 0.000068668 -0.000109380 0.000126340 0.000117626 -0.000055365 -0.000231244 0.000653185 0.000665859 -0.000310293 0.000179842 -0.000113702 -0.000241908 -0.001749743 0.000395884 -0.000490856 0.000392471 -0.000216302 0.000290819 -0.000643202 -0.000262278 0.000723900 -0.000461174 -0.000150024 -0.000136117 0.000727819 -0.000535665 -0.000151048 -0.000175236 -0.000021721 0.000090724 -0.000361508 0.000229898 -0.000940546 0.000117985 0.000068943 -0.000163998 0.000136494 0.000087129 -0.000334378 -0.000215227 -0.000757055 -0.000108288 -0.000130726 -0.000425014 0.000071588 0.000313218 0.000556752 -0.000279827 -0.000367230 0.000604091 0.000324539 0.000776997 -0.000110726 -0.000207532 -0.000229135 0.000208860 -0.000364497 -0.000053439 -0.000149643 -0.000077799 0.000133521 0.000419643 -0.000571325 0.000328204 0.000141471 0.000759815 0.001141887 0.001001941 -0.000034328 0.000536049 0.000168086 0.000224753 0.000093646 -0.000115123 0.000144794 -0.000590130 -0.000147389 0.000497386 0.000065960 0.000945481 0.000200304 0.000415936 -0.000750656 0.000178794 -0.000269861 -0.000648648 0.000282092 -0.000279718 -0.000122338 0.001149438 0.001749743 0.000471605 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.99673081129 -1012.99673165790 -0.000000846605 -1012.99673164576 0.000000012137 -1012.99673167575 -0.000000029993 -1012.99673167591 -0.000000000155 -1012.99673167594 -0.000000000031 -1012.99673168 6 1.009875044852e+03 -4.694480944144e+03 1.525509138402e+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) PT18367.500S Thu Mar 14 23:14:56 2024 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.743850 -0.370478 -0.362247 -0.351592 0.286071 0.333941 0.308037 0.435174 0.337481 0.350757 0.260490 0.379595 0.356594 0.323361 0.421077 0.305714 0.347457 0.382018 0.492801 0.496201 0.304191 0.288552 -0.736032 -0.599191 -0.557879 -0.724272 -0.649994 -0.791638 -0.658156 -0.701530 -0.650354 -0.00000 -24.64613 -24.64043 -24.63979 -19.18015 -19.16553 -19.15979 -19.14736 -19.14362 -19.13731 -19.13725 -19.13192 -19.12862 -6.85522 -1.19999 -1.15561 -1.15401 -1.08813 -1.05608 -1.04681 -1.03926 -1.03296 -1.02927 -1.02299 -1.01365 -1.01207 -0.58868 -0.58677 -0.57626 -0.57334 -0.56800 -0.56070 -0.55378 -0.54998 -0.54528 -0.53861 -0.52889 -0.50443 -0.49568 -0.45906 -0.44838 -0.44107 -0.43122 -0.42890 -0.42364 -0.41849 -0.41265 -0.40942 -0.40473 -0.38874 -0.38542 -0.38264 -0.37147 -0.36485 -0.36077 -0.35389 -0.34538 -0.33983 -0.33684 -0.33516 -0.32965 -0.32456 -0.02297 0.00137 0.00669 0.02911 0.03417 0.05928 0.06078 0.07425 0.08277 0.08811 0.10410 0.11226 0.11628 0.12682 0.13081 0.13198 0.13972 0.14304 0.14888 0.15260 0.16188 0.16799 0.17004 0.17592 0.18335 0.19286 0.19499 0.20021 0.20330 0.20984 0.21220 0.21488 0.21639 0.22239 0.22528 0.23438 0.23927 0.24399 0.24757 0.25288 0.25641 0.26925 0.27212 0.27230 0.27683 0.27912 0.28503 0.28892 0.29473 0.30088 0.30256 0.31059 0.32074 0.32785 0.33552 0.33739 0.35300 0.37406 0.38128 0.39377 0.40224 0.41377 0.41923 0.43590 0.44554 0.45259 0.45475 0.46250 0.46595 0.48066 0.48838 0.50003 0.50536 0.51687 0.52532 0.52905 0.53268 0.54235 0.56226 0.56415 0.56978 0.58320 0.58723 0.59296 0.60234 0.60969 0.61613 0.62271 0.63564 0.64789 0.65478 0.65678 0.66193 0.67737 0.68778 0.78356 0.92830 0.93891 0.94209 0.96350 0.96633 0.98036 0.98392 0.99130 0.99801 1.01465 1.01862 1.02906 1.03183 1.03361 1.04390 1.04787 1.05944 1.06383 1.06460 1.06746 1.07905 1.08952 1.10326 1.11057 1.12712 1.13172 1.13839 1.15233 1.19782 1.21305 1.22857 1.25453 1.26273 1.27894 1.28199 1.28977 1.30328 1.31036 1.32344 1.33566 1.34296 1.35271 1.35573 1.37084 1.37780 1.38683 1.40163 1.40691 1.42204 1.42228 1.44031 1.45185 1.45367 1.47007 1.48004 1.49444 1.51301 1.52423 1.53368 1.53892 1.56215 1.56711 1.57493 1.58835 1.60268 1.60860 1.62828 1.63999 1.65104 1.65602 1.66205 1.68833 1.70133 1.70745 1.73161 1.74473 1.75524 1.77199 1.78007 1.80700 1.81803 1.82017 1.85356 1.86805 1.91725 1.96437 2.01428 2.01803 2.03178 2.03743 2.06520 2.12783 2.14930 2.16488 2.16905 2.19585 2.20814 2.22233 2.25875 2.27408 2.29396 2.30159 2.32419 2.34526 2.37101 2.40089 2.41624 2.44270 2.46536 2.46864 2.51716 2.52222 2.53688 2.61847 2.66175 2.66481 2.67465 2.67795 2.69800 2.70863 2.74603 2.76655 2.77289 2.80552 2.82593 2.86168 2.86448 2.94567 3.04667 3.05714 3.06280 3.07342 3.10044 3.10477 3.11171 3.11419 3.12675 3.12703 3.13616 3.14005 3.15781 3.16902 3.17303 3.18684 3.23733 3.28350 3.29482 3.29745 3.30351 3.32006 3.32919 3.34423 3.34690 3.35627 3.48942 3.52288 3.65496 3.66379 3.67137 3.70292 3.71743 3.72675 3.75953 3.78541 3.81672 3.81795 3.84801 3.85489 3.85923 3.87397 3.87545 3.88161 3.89060 3.89565 3.91358 3.91968 3.91987 3.93182 3.93816 3.94353 3.97302 3.98092 4.10410 4.22861 4.25039 4.36988 4.65304 4.70676 4.98066 4.99072 5.00607 5.01001 5.01311 5.02817 5.04203 5.09895 5.22537 5.31387 5.36377 5.38730 5.40739 5.43432 5.44368 5.47138 5.49024 5.57038 5.63710 5.64634 5.65570 5.66814 5.68534 5.70110 5.72264 5.74795 5.75485 6.34163 6.39291 6.41600 6.44178 6.51171 6.57251 6.62245 6.66397 6.69453 14.57294 49.88157 49.88994 49.89867 49.90291 49.91912 49.93369 49.94131 49.94618 49.98600 66.84628 66.85254 66.88576 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.738805 -0.369959 -0.355807 -0.350511 0.284431 0.328052 0.307997 0.440848 0.338742 0.356269 0.261618 0.377631 0.354970 0.325755 0.421886 0.305719 0.344157 0.383022 0.496024 0.492400 0.302526 0.289339 -0.733288 -0.595359 -0.560616 -0.724232 -0.651024 -0.794729 -0.656072 -0.708931 -0.649663 -0.00000 -3.27016043e-01 -6.45624608e-01 1.03349013e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8312 -1.6410 2.6269 3.2069 -71.7292 -90.8819 -72.6876 -1.6450 -8.5621 -13.0732 6.7037 -12.4490 5.7453 -1.6450 -8.5621 -13.0732 11.9759 -23.8127 25.2244 -12.6817 -15.9041 -7.8580 -30.8131 -26.4852 19.2419 18.7869 -1202.6712 -1290.2778 -964.2285 -6.7090 -162.1305 38.0167 -71.7781 -34.8515 -102.7206 -481.3471 -350.9386 -343.1702 -45.7861 29.5043 -29.2441 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.9967317 6.884E-9 1.589E-5 8.0532495,-13.5254141,5.4721646,-2.9335189,-4.6603661,5.6277224 C01 [X(B1F3H18O9)] 0.5609084 -0.4209914 -1.0488186 0.000015063 0.000025448 0.000004754 -0.000023293 -0.000008284 0.000006465 0.000003511 -0.000003194 -0.000008422 0.000002471 0.000001738 0.000007106 -0.000004833 -0.000005769 -0.000007998 -0.000031069 0.000028648 -0.000009907 0.000008280 0.000003028 0.000005364 0.000013466 0.000027841 -0.000027930 -0.000013056 -0.000019867 0.000017388 0.000019851 -0.000028322 0.000021150 0.000003475 -0.000010892 0.000001526 0.000013433 0.000000760 0.000000926 -0.000005151 -0.000005509 -0.000005555 -0.000002109 0.000004120 -0.000041055 -0.000000901 -0.000011156 0.000004453 0.000000642 -0.000001887 0.000005548 0.000010020 0.000008989 -0.000007326 0.000006350 -0.000015109 -0.000007235 0.000002108 0.000000730 -0.000012092 -0.000005452 -0.000016703 -0.000018012 0.000003037 -0.000003914 0.000005549 0.000018411 0.000008502 -0.000028203 0.000012861 -0.000021452 0.000024020 0.000022046 -0.000008718 -0.000011711 0.000021207 0.000032780 -0.000012677 -0.000023097 0.000014643 0.000012305 -0.000004811 0.000004312 0.000042354 -0.000013950 0.000020708 -0.000020732 0.000003357 -0.000008277 0.000017179 -0.000024623 -0.000011193 0.000035395 -0.000027244 -0.000002002 0.000007372 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7108,-.852,1.2572;1.9871,-1.4554,.9878;.2171,-.3359,.0385;-.1632,-1.8464,1.7329;1.1522,.0149,3.0302;-.7764,1.189,1.9665;.2106,-1.3619,-3.5285;-.7809,2.424,.4337;-1.1555,-1.937,-1.2947;-2.0907,1.1022,1.1227;-1.2964,-2.335,.1789;.9274,-.8597,-2.2425;2.3745,1.2275,-.4904;1.9028,1.4371,.9631;-2.6493,-.7906,-.3009;-3.9814,.0302,-.1304;-2.1502,.9498,-1.59;-.9048,.5402,-2.4128;.7045,2.4783,-.2665;-.6684,2.2135,-1.1843;3.4498,-.7492,-1.8078;2.4902,-.9903,-.6041;.8453,.2807,2.1581;-1.4801,1.7319,1.5565;-1.8145,-2.2033,-.6308;.0485,-1.0144,-2.6458;2.1077,1.9202,.1397;-3.0249,.1256,-.1738;-1.4327,1.3185,-2.1436;-.2664,2.7621,-.4071;2.5922,-.5017,-1.4476; Gaussian 16 GINC-CIBELES06 LAMSABHI Optimization 9-agua-BF3/ CONF4 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7108,-.852,1.2572;1.9871,-1.4554,.9878;.2171,-.3359,.0385;-.1632,-1.8464,1.7329;1.1522,.0149,3.0302;-.7763,1.189,1.9665;.2106,-1.3619,-3.5285;-.7809,2.424,.4337;-1.1555,-1.937,-1.2947;-2.0907,1.1022,1.1227;-1.2964,-2.335,.1789;.9274,-.8597,-2.2425;2.3745,1.2275,-.4904;1.9028,1.4371,.9631;-2.6493,-.7906,-.3009;-3.9814,.0302,-.1304;-2.1502,.9498,-1.59;-.9048,.5402,-2.4128;.7045,2.4783,-.2665;-.6684,2.2135,-1.1843;3.4498,-.7492,-1.8078;2.4902,-.9903,-.6041;.8453,.2807,2.1581;-1.4801,1.7319,1.5565;-1.8145,-2.2033,-.6308;.0485,-1.0144,-2.6458;2.1077,1.9202,.1397;-3.0249,.1256,-.1738;-1.4327,1.3185,-2.1436;-.2664,2.7621,-.4071;2.5922,-.5017,-1.4476; Optimization 9-agua-BF3/ CONF4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CONF4/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 R32 R33 1 1 1 1 2 5 6 6 7 8 8 9 10 10 11 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 22 2 3 4 23 22 23 23 24 26 24 30 25 24 28 25 26 31 27 23 27 25 28 28 28 29 26 29 27 30 29 30 31 31 1.4372 1.4125 1.4068 1.4536 1.7331 0.9619 1.8686 0.9788 0.9624 1.4928 1.0422 0.9726 0.9786 1.8728 0.9702 0.9793 1.8793 0.9736 1.9707 0.9764 1.6737 0.9983 0.9623 1.8574 0.9784 1.8384 0.9782 1.5638 1.0212 1.5183 1.0328 0.9626 0.9801 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 23 24 23 28 2 1 1 1 5 5 6 6 6 8 9 9 11 7 7 12 13 13 14 10 10 10 15 15 16 17 17 18 8 8 19 12 12 21 1 1 1 1 1 1 2 6 10 14 17 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 30 30 30 31 31 31 3 4 23 4 23 23 22 24 28 27 29 31 5 6 14 6 14 14 8 10 10 11 15 15 12 18 18 14 19 19 15 16 17 16 17 17 18 20 20 19 20 20 21 22 22 107.5814 108.5637 111.1704 109.4428 106.4031 113.4981 108.5009 159.4781 162.5019 156.111 160.7304 162.6453 112.0955 103.5861 97.5309 120.2784 122.7276 96.7914 103.6197 106.1059 104.9042 104.1728 103.9645 102.5008 106.4738 120.5866 106.2388 104.549 109.3675 101.9648 112.2799 121.0847 93.5258 106.7872 97.6419 123.1212 104.574 103.5205 111.799 105.5552 104.037 109.0285 125.5933 100.185 106.651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 24 26 25 26 27 29 24 26 25 26 27 29 8 12 15 18 19 20 8 12 15 18 19 20 30 31 28 29 30 30 30 31 28 29 30 30 2 1 1 1 3 1 2 1 1 1 3 1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 173.0089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.2638 175.081 171.7796 174.2136 175.5984 174.774 182.0861 171.8154 184.0213 173.1493 189.181 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 4 23 2 2 2 3 3 3 4 4 4 1 24 24 24 23 23 6 6 10 10 28 28 24 24 24 9 9 9 11 11 11 7 7 12 12 7 7 18 18 27 27 27 23 23 29 29 29 28 28 13 13 14 14 17 17 18 18 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 6 6 6 6 6 24 24 24 24 10 10 10 10 10 25 25 25 25 25 25 26 26 26 26 26 26 26 26 14 14 14 14 14 17 17 17 17 17 27 27 27 27 29 29 29 29 22 22 2 2 2 23 23 23 23 23 23 23 23 23 22 23 23 23 24 24 30 30 30 30 24 24 28 28 28 28 28 28 28 28 28 29 29 29 29 31 31 31 31 23 23 23 27 27 28 28 28 29 29 30 30 30 30 30 30 30 30 31 31 22 22 22 5 6 14 5 6 14 5 6 14 31 1 5 14 8 10 19 20 19 20 6 8 15 16 17 10 16 17 10 16 17 17 20 17 20 21 22 21 22 1 5 6 13 19 10 15 16 18 20 8 20 8 20 8 19 8 19 12 21 11.8042 130.1475 -104.3241 -64.9923 163.8647 64.9672 178.1568 47.0137 -51.8838 57.7357 -73.4073 -172.3048 23.9851 -70.4622 163.4371 29.0099 -17.7545 92.4528 -6.836 105.8669 -116.5567 -3.8538 -109.1511 0.1469 100.4954 -131.8093 0.7525 -85.4637 136.58 9.2235 21.8452 -116.1111 116.5323 119.9588 -131.6295 -117.4899 -9.0782 -8.0809 -127.6438 -137.5111 102.926 53.7205 176.1313 -51.0157 -74.0442 39.8606 46.0288 -67.0203 177.164 66.6344 -50.5692 113.2877 4.0897 4.2625 -104.9354 9.2845 119.6945 -101.0967 9.3132 -72.4487 155.4101 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00059 0.00070 0.00092 0.00110 0.00246 0.00272 0.00300 0.00367 0.00403 0.00526 0.00552 0.00588 0.00678 0.00783 0.00828 0.01001 0.01026 0.01067 0.01133 0.01196 0.01271 0.01277 0.01385 0.01467 0.01559 0.01669 0.01809 0.01896 0.02029 0.02097 0.02120 0.02161 0.02401 0.02449 0.02543 0.02856 0.02930 0.03147 0.03250 0.03486 0.03673 0.03856 0.04128 0.04168 0.04376 0.05193 0.05818 0.05929 0.06107 0.06315 0.06681 0.06751 0.07024 0.07382 0.08304 0.09091 0.10021 0.10662 0.13708 0.14873 0.16646 0.18813 0.25948 0.26678 0.28312 0.30980 0.32654 0.34429 0.34653 0.38773 0.42013 0.44817 0.46258 0.46374 0.47091 0.47482 0.47723 0.48291 0.48674 0.49571 0.50576 0.53876 0.53897 0.53910 0.53947 0.74054 Angle between quadratic step and forces= 76.43 degrees. 1 2 3 0.00083286 0.00000230 0.00000000 0.00000407 0.00000069 0.00000069 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 R32 R33 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 A52 A53 A54 A55 A56 A57 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 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.71589 2.66932 2.65845 2.74684 3.27508 1.81776 3.53108 1.84972 1.81869 2.82095 1.96942 1.83802 1.84921 3.53899 1.83347 1.85058 3.55130 1.83993 3.72408 1.84516 3.16293 1.88649 1.81847 3.51006 1.84893 3.47410 1.84857 2.95522 1.92982 2.86911 1.95176 1.81901 1.85217 1.87765 1.89479 1.94029 1.91014 1.85708 1.98092 1.89370 2.78342 2.83619 2.72465 2.80527 2.83870 1.95644 1.80792 1.70224 2.09925 2.14200 1.68933 1.80850 1.85190 1.83092 1.81816 1.81452 1.78898 1.85832 2.10463 1.85422 1.82472 1.90882 1.77962 1.95965 2.11333 1.63233 1.86379 1.70417 2.14887 1.82516 1.80677 1.95126 1.84228 1.81579 1.90291 2.19202 1.74856 1.86141 3.01958 3.12874 3.05574 2.99812 3.04060 3.06477 3.05038 3.17800 2.99874 3.21178 3.02203 3.30183 0.20602 2.27150 -1.82080 -1.13433 2.85998 1.13389 3.10942 0.82054 -0.90554 1.00768 -1.28120 -3.00729 0.41862 -1.22980 2.85252 0.50632 -0.30987 1.61361 -0.11931 1.84773 -2.03430 -0.06726 -1.90505 0.00256 1.75398 -2.30051 0.01313 -1.49162 2.38377 0.16098 0.38127 -2.02652 2.03387 2.09368 -2.29737 -2.05059 -0.15844 -0.14104 -2.22780 -2.40002 1.79640 0.93760 3.07407 -0.89039 -1.29232 0.69570 0.80335 -1.16973 3.09210 1.16299 -0.88260 1.97724 0.07138 0.07439 -1.83147 0.16205 2.08906 -1.76447 0.16255 -1.26447 2.71242 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00000 -0.00004 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00008 -0.00010 0.00064 -0.00002 0.00218 -0.00017 0.00000 0.00130 -0.00052 -0.00007 -0.00005 0.00106 0.00001 0.00006 -0.00135 0.00000 -0.00120 -0.00002 -0.00011 0.00002 -0.00000 -0.00054 -0.00001 -0.00215 0.00010 0.00007 0.00001 -0.00159 0.00043 0.00001 -0.00005 -0.00006 -0.00008 0.00016 -0.00000 0.00008 -0.00010 -0.00008 -0.00018 -0.00091 0.00151 -0.00039 -0.00009 -0.00006 -0.00054 0.00033 0.00048 0.00093 -0.00139 0.00059 -0.00009 -0.00001 0.00004 0.00039 0.00051 -0.00010 -0.00042 0.00011 -0.00017 -0.00043 0.00024 -0.00126 -0.00036 0.00058 0.00006 0.00018 0.00081 0.00009 -0.00007 0.00021 -0.00028 0.00012 -0.00001 0.00002 -0.00002 -0.00008 -0.00067 0.00017 -0.00043 0.00034 -0.00040 0.00040 0.00003 -0.00008 -0.00018 -0.00041 -0.00020 -0.00027 0.00137 0.00129 0.00122 0.00035 0.00019 0.00164 0.00028 0.00013 0.00158 0.00029 0.00013 0.00159 -0.00402 0.00380 0.00403 0.00369 -0.00396 -0.00377 0.00052 0.00035 0.00050 0.00033 -0.00708 -0.00647 0.00751 0.00588 0.00724 -0.00053 0.00109 -0.00000 -0.00029 0.00132 0.00024 0.00006 0.00023 -0.00042 -0.00025 0.00003 0.00015 0.00056 0.00068 -0.00203 -0.00130 -0.00130 0.00125 0.00081 -0.00089 0.00027 -0.00032 -0.00041 -0.00065 0.00078 0.00090 0.00105 0.00117 0.00083 0.00071 0.00062 0.00050 0.00257 0.00260 -0.00006 0.00004 0.00008 -0.00010 0.00064 -0.00002 0.00218 -0.00017 0.00000 0.00130 -0.00052 -0.00007 -0.00005 0.00106 0.00001 0.00006 -0.00135 0.00000 -0.00120 -0.00002 -0.00011 0.00002 -0.00000 -0.00054 -0.00001 -0.00215 0.00010 0.00007 0.00001 -0.00159 0.00043 0.00001 -0.00005 -0.00006 -0.00008 0.00016 -0.00000 0.00008 -0.00010 -0.00008 -0.00019 -0.00091 0.00151 -0.00039 -0.00009 -0.00006 -0.00054 0.00033 0.00048 0.00093 -0.00139 0.00059 -0.00009 -0.00001 0.00004 0.00039 0.00051 -0.00010 -0.00042 0.00011 -0.00017 -0.00043 0.00024 -0.00126 -0.00036 0.00058 0.00006 0.00018 0.00081 0.00009 -0.00007 0.00021 -0.00028 0.00012 -0.00000 0.00002 -0.00002 -0.00008 -0.00067 0.00017 -0.00043 0.00034 -0.00040 0.00040 0.00003 -0.00008 -0.00018 -0.00042 -0.00020 -0.00027 0.00137 0.00129 0.00122 0.00035 0.00019 0.00164 0.00028 0.00013 0.00158 0.00029 0.00013 0.00159 -0.00402 0.00380 0.00403 0.00369 -0.00396 -0.00377 0.00052 0.00035 0.00050 0.00033 -0.00708 -0.00647 0.00751 0.00588 0.00724 -0.00053 0.00109 -0.00000 -0.00029 0.00132 0.00024 0.00006 0.00023 -0.00042 -0.00025 0.00003 0.00015 0.00056 0.00068 -0.00203 -0.00130 -0.00130 0.00125 0.00081 -0.00089 0.00027 -0.00032 -0.00041 -0.00065 0.00078 0.00090 0.00105 0.00117 0.00083 0.00071 0.00062 0.00050 0.00257 0.00260 2.71583 2.66936 2.65853 2.74674 3.27572 1.81774 3.53326 1.84955 1.81870 2.82226 1.96890 1.83794 1.84916 3.54005 1.83348 1.85064 3.54996 1.83993 3.72288 1.84514 3.16282 1.88650 1.81846 3.50952 1.84892 3.47195 1.84867 2.95530 1.92983 2.86751 1.95219 1.81903 1.85212 1.87759 1.89471 1.94045 1.91013 1.85717 1.98082 1.89362 2.78323 2.83528 2.72616 2.80489 2.83861 1.95637 1.80738 1.70257 2.09973 2.14293 1.68794 1.80909 1.85181 1.83091 1.81819 1.81492 1.78949 1.85821 2.10421 1.85432 1.82455 1.90839 1.77986 1.95839 2.11297 1.63291 1.86384 1.70435 2.14968 1.82525 1.80670 1.95147 1.84201 1.81591 1.90290 2.19203 1.74854 1.86133 3.01891 3.12891 3.05531 2.99846 3.04020 3.06517 3.05041 3.17792 2.99857 3.21136 3.02182 3.30157 0.20739 2.27279 -1.81958 -1.13398 2.86017 1.13553 3.10971 0.82067 -0.90396 1.00797 -1.28107 -3.00570 0.41460 -1.22600 2.85655 0.51001 -0.31383 1.60984 -0.11879 1.84807 -2.03379 -0.06693 -1.91213 -0.00391 1.76149 -2.29463 0.02037 -1.49215 2.38486 0.16098 0.38098 -2.02520 2.03411 2.09373 -2.29713 -2.05101 -0.15869 -0.14101 -2.22765 -2.39946 1.79708 0.93557 3.07277 -0.89169 -1.29107 0.69651 0.80246 -1.16946 3.09178 1.16258 -0.88325 1.97802 0.07228 0.07544 -1.83029 0.16287 2.08977 -1.76385 0.16305 -1.26190 2.71502 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.003110 0.000833 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.495106e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 407 A 394 A 394 612 407 61 61 1146.1375207291 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) -0.0374915147 0.000000 1.437189 0.000000 1.412543 2.299394 0.000000 1.406792 2.309093 2.301576 0.000000 2.022376 2.651434 3.154006 2.622591 0.000000 2.623059 3.948044 2.651298 3.105522 2.495863 0.000000 4.838675 4.854018 3.711610 5.296862 6.767457 6.138051 0.000000 3.692653 4.797759 2.961321 4.506225 4.035157 1.968416 5.569114 0.000000 3.342462 3.913728 2.494946 3.187298 5.276345 4.533284 2.680852 4.705955 0.000000 3.418414 4.815377 2.927389 3.575194 3.916314 1.564330 5.744651 1.984293 3.994363 0.000000 2.718583 3.494152 2.511291 1.984377 4.432587 3.985554 4.118531 4.793629 1.532802 3.651879 0.000000 3.506393 3.451472 2.445787 4.238751 5.349466 4.981505 1.555557 4.567614 2.529324 4.927723 3.603430 0.000000 3.185282 3.087507 2.716287 4.564172 3.918982 3.995651 4.540634 3.498882 4.808480 4.749271 5.158891 3.085491 0.000000 2.597568 2.893794 2.615359 3.955058 2.618906 2.871605 5.556288 2.908040 5.082834 4.010717 5.007835 4.062340 1.542408 0.000000 3.704273 4.857845 2.922001 3.381082 5.118277 3.545126 4.349990 3.790023 2.129125 2.433388 2.108504 4.070284 5.417269 5.223220 0.000000 4.971999 6.251447 4.217845 4.644617 6.028604 4.001531 5.572977 4.036293 3.634767 2.508806 3.591611 5.417527 6.477701 6.148114 1.574001 0.000000 4.420195 5.435706 3.147869 4.775824 5.755505 3.820072 3.830817 2.853657 3.067651 2.717563 3.827261 3.629283 4.664642 4.814817 2.222575 2.515836 0.000000 4.244706 4.889759 2.834670 4.840767 5.842432 4.428995 2.471152 3.415713 2.729393 3.771222 3.890612 2.312066 3.862932 4.481570 3.045374 3.864593 1.547864 0.000000 3.662347 4.323443 2.872365 4.842931 4.139693 2.973481 5.062735 1.643110 4.900165 3.411288 5.231619 3.885392 2.098443 2.008006 4.683481 5.288639 3.498151 3.309538 0.000000 4.154559 5.022964 2.962904 5.024753 5.090229 3.314926 4.364730 1.635544 4.180419 2.929182 4.789702 3.620857 3.273066 3.438813 3.705237 4.105290 1.989226 2.089287 1.672541 0.000000 4.111823 3.233216 3.745718 5.176358 5.410092 5.988544 3.718722 5.743980 4.783642 6.535551 5.384046 2.562018 2.607576 3.853747 6.282666 7.658020 5.856174 4.581695 4.508814 5.111404 0.000000 2.578737 1.733095 2.451176 3.638028 4.001120 4.693383 3.726462 4.840984 3.829362 5.324039 4.093800 2.267973 2.223740 2.948508 5.152296 6.568716 5.125363 4.140066 3.915881 4.536279 1.558166 0.000000 1.453564 2.384796 2.295159 2.392188 0.961915 1.868567 5.953041 3.195651 4.565432 3.219843 3.917419 4.546749 3.201461 1.970697 4.405333 5.347678 4.844496 4.901462 3.275429 4.147183 4.855213 3.457069 0.000000 3.400908 4.743771 3.075791 3.817027 3.471163 0.978831 6.187614 1.492784 4.657805 0.978560 4.297830 5.190802 4.393355 3.447157 3.343656 3.463807 3.310692 4.184084 2.941577 2.898724 6.463633 5.276542 2.806338 0.000000 3.430415 4.198991 2.839493 2.905370 5.208171 4.396769 3.634003 4.859414 0.972636 3.752000 0.970230 3.452731 5.416464 5.441680 1.673748 3.151938 3.312888 3.395617 5.328803 4.596553 5.586912 4.472453 4.585114 4.514650 0.000000 3.962054 4.141887 2.773802 4.462030 5.873158 5.177645 0.962412 4.689740 2.031325 4.822583 3.395747 0.979284 3.883535 4.740481 3.581395 4.864019 3.131636 1.838413 4.276679 3.615089 3.513065 3.182870 5.038808 5.247604 2.990765 0.000000 3.299292 3.482561 2.945307 4.677918 3.591363 3.491373 5.275113 2.946978 5.252051 4.388898 5.449416 3.846535 0.973649 0.976418 5.492902 6.381458 4.697171 4.182780 1.563837 3.089680 3.566494 3.028322 2.890640 3.862011 5.742950 4.539940 0.000000 4.118050 5.382200 3.281499 3.963961 5.265509 3.281367 4.892317 3.269125 3.000851 1.872753 3.027608 4.568449 5.519721 5.224413 0.998286 0.962292 1.857446 3.111257 4.410473 3.306583 6.734775 5.643250 4.521070 2.821415 2.664113 4.105580 5.446339 0.000000 4.568433 5.403182 3.196900 5.162871 5.928625 4.164127 3.435508 2.879093 3.375783 3.338887 4.331335 3.213112 4.151568 4.559686 3.053518 3.494119 0.978412 0.978223 3.071770 1.518267 5.312913 4.805134 4.977034 3.723348 3.852000 2.808640 4.255546 2.799725 0.000000 4.097170 4.981075 3.167054 5.082239 4.623269 2.892895 5.194023 1.042170 4.864182 2.902415 5.233087 4.232162 3.055496 2.887648 4.279223 4.619719 2.869230 3.060681 1.021217 1.032829 5.301107 4.660299 3.738179 2.527883 5.206050 4.401454 2.577632 3.823019 2.541560 0.000000 3.313357 2.684568 2.806637 4.417737 4.731917 5.085426 3.277522 4.845314 4.016071 5.577513 4.596463 1.879269 1.988389 3.169495 5.373242 6.725389 4.961612 3.774453 3.720034 4.251241 0.962581 0.980124 4.082304 5.531448 4.793991 2.858129 2.935936 5.793757 4.471792 4.461664 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2177,-.341,-1.1765;-2.4688,-.8321,-.6673;-.3095,-.2858,-.0961;-.7415,-1.2456,-2.1429;-1.9345,1.0718,-2.4336;.4166,1.615,-1.7958;.4593,-2.3391,2.8988;1.1061,2.3152,-.0903;1.0025,-2.3755,.2738;1.8624,1.1114,-1.4746;.6442,-2.3215,-1.2155;-.4594,-1.384,2.0841;-1.8528,1.3013,1.4778;-1.7659,1.8815,.0513;2.3739,-1.1788,-.8309;3.7509,-.5194,-1.2136;2.6321,.1361,.9423;1.6037,-.3441,1.9948;-.0821,2.3406,1.0443;1.401,1.639,1.3695;-2.9201,-.8304,2.5342;-2.4031,-.8132,1.0644;-1.3501,1.0193,-1.6713;1.3049,1.9147,-1.5145;1.3808,-2.5083,-.6123;.4425,-1.7631,2.1279;-1.6284,2.1134,.9898;2.8865,-.3222,-.8396;2.1904,.4064,1.7725;.9272,2.4439,.9283;-2.1624,-.5951,1.9891; 0.5253254 0.4579969 0.4440093 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= 1.23D-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 -1012.99673167595 -1012.99673168 1 1.009875035527e+03 -4.694480946678e+03 1.525509150261e+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= 880000000 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 85.14% of shell-pairs survive, threshold= 0.20 IRatSp=85. 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= 4.44D+01 1.08D+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= 2.57D+00 1.75D-01. 93 vectors produced by pass 2 Test12= 2.12D-14 1.04D-09 XBig12= 2.53D-02 1.21D-02. 93 vectors produced by pass 3 Test12= 2.12D-14 1.04D-09 XBig12= 1.36D-04 1.21D-03. 93 vectors produced by pass 4 Test12= 2.12D-14 1.04D-09 XBig12= 2.28D-07 3.64D-05. 68 vectors produced by pass 5 Test12= 2.12D-14 1.04D-09 XBig12= 2.12D-10 8.82D-07. 5 vectors produced by pass 6 Test12= 2.12D-14 1.04D-09 XBig12= 1.58D-13 3.69D-08. 3 vectors produced by pass 7 Test12= 2.12D-14 1.04D-09 XBig12= 1.32D-16 2.26D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 541 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 95.419 -0.946 89.933 -2.420 -2.281 92.830 113.035 -0.476 106.624 -1.680 -2.076 113.415 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT11009.300S Thu Mar 14 23:40:34 2024 -24.64613 -24.64043 -24.63979 -19.18015 -19.16553 -19.15979 -19.14736 -19.14362 -19.13731 -19.13725 -19.13192 -19.12862 -6.85522 -1.19999 -1.15561 -1.15401 -1.08813 -1.05608 -1.04681 -1.03926 -1.03296 -1.02927 -1.02299 -1.01365 -1.01207 -0.58868 -0.58677 -0.57626 -0.57334 -0.56800 -0.56070 -0.55378 -0.54998 -0.54528 -0.53861 -0.52889 -0.50443 -0.49568 -0.45906 -0.44838 -0.44107 -0.43122 -0.42890 -0.42364 -0.41849 -0.41265 -0.40942 -0.40473 -0.38874 -0.38542 -0.38264 -0.37147 -0.36485 -0.36077 -0.35389 -0.34538 -0.33983 -0.33684 -0.33516 -0.32965 -0.32456 -0.02297 0.00137 0.00669 0.02911 0.03417 0.05928 0.06078 0.07425 0.08277 0.08811 0.10410 0.11226 0.11628 0.12682 0.13081 0.13198 0.13972 0.14304 0.14888 0.15260 0.16188 0.16799 0.17004 0.17592 0.18335 0.19286 0.19499 0.20021 0.20330 0.20984 0.21220 0.21488 0.21639 0.22239 0.22528 0.23438 0.23927 0.24399 0.24757 0.25288 0.25641 0.26925 0.27212 0.27230 0.27683 0.27912 0.28503 0.28892 0.29473 0.30088 0.30257 0.31059 0.32074 0.32785 0.33552 0.33739 0.35300 0.37406 0.38128 0.39377 0.40224 0.41377 0.41923 0.43590 0.44554 0.45259 0.45475 0.46250 0.46595 0.48066 0.48838 0.50003 0.50536 0.51687 0.52532 0.52905 0.53268 0.54235 0.56226 0.56415 0.56978 0.58320 0.58723 0.59296 0.60234 0.60969 0.61613 0.62271 0.63564 0.64789 0.65478 0.65678 0.66193 0.67737 0.68778 0.78356 0.92830 0.93891 0.94209 0.96350 0.96633 0.98036 0.98392 0.99130 0.99801 1.01465 1.01862 1.02906 1.03183 1.03361 1.04390 1.04787 1.05944 1.06383 1.06460 1.06746 1.07905 1.08952 1.10326 1.11057 1.12712 1.13172 1.13839 1.15233 1.19782 1.21305 1.22857 1.25453 1.26273 1.27894 1.28199 1.28977 1.30328 1.31036 1.32344 1.33566 1.34296 1.35271 1.35573 1.37084 1.37780 1.38683 1.40163 1.40691 1.42204 1.42228 1.44031 1.45185 1.45367 1.47007 1.48004 1.49444 1.51301 1.52423 1.53368 1.53892 1.56215 1.56711 1.57493 1.58835 1.60268 1.60860 1.62828 1.63999 1.65104 1.65602 1.66205 1.68833 1.70133 1.70745 1.73161 1.74473 1.75524 1.77199 1.78007 1.80700 1.81803 1.82017 1.85356 1.86805 1.91725 1.96437 2.01428 2.01803 2.03178 2.03743 2.06520 2.12783 2.14930 2.16488 2.16905 2.19585 2.20814 2.22233 2.25875 2.27408 2.29396 2.30159 2.32419 2.34526 2.37101 2.40089 2.41624 2.44270 2.46536 2.46864 2.51716 2.52222 2.53688 2.61847 2.66175 2.66481 2.67465 2.67795 2.69800 2.70863 2.74603 2.76655 2.77289 2.80552 2.82593 2.86168 2.86448 2.94567 3.04667 3.05714 3.06280 3.07342 3.10044 3.10477 3.11171 3.11419 3.12675 3.12703 3.13616 3.14005 3.15781 3.16902 3.17303 3.18684 3.23733 3.28350 3.29482 3.29745 3.30351 3.32006 3.32919 3.34423 3.34690 3.35627 3.48942 3.52288 3.65496 3.66379 3.67137 3.70292 3.71743 3.72675 3.75953 3.78541 3.81672 3.81795 3.84801 3.85489 3.85923 3.87397 3.87545 3.88161 3.89060 3.89565 3.91358 3.91968 3.91987 3.93182 3.93816 3.94353 3.97302 3.98092 4.10410 4.22861 4.25039 4.36988 4.65304 4.70676 4.98066 4.99072 5.00607 5.01001 5.01311 5.02817 5.04203 5.09895 5.22537 5.31387 5.36377 5.38731 5.40739 5.43432 5.44368 5.47138 5.49024 5.57038 5.63710 5.64634 5.65570 5.66814 5.68534 5.70110 5.72264 5.74795 5.75485 6.34163 6.39291 6.41600 6.44178 6.51171 6.57251 6.62245 6.66397 6.69453 14.57294 49.88157 49.88994 49.89867 49.90291 49.91912 49.93369 49.94131 49.94618 49.98600 66.84628 66.85254 66.88576 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.738804 -0.369959 -0.355807 -0.350511 0.284431 0.328052 0.307997 0.440848 0.338742 0.356269 0.261619 0.377631 0.354970 0.325755 0.421886 0.305718 0.344157 0.383022 0.496024 0.492400 0.302526 0.289339 -0.733288 -0.595359 -0.560616 -0.724232 -0.651024 -0.794728 -0.656073 -0.708931 -0.649662 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 23 24 25 26 27 28 29 30 31 B F F F O O O O O O O O O 0.738804 -0.369959 -0.355807 -0.350511 -0.448857 0.088962 0.039744 -0.038604 0.029701 -0.067124 0.071106 0.720341 -0.057798 0.00000 -3.27015787e-01 -6.45623265e-01 1.03349051e+00 9.54186975e+01 -9.46440215e-01 8.99332775e+01 -2.42005155e+00 -2.28073056e+00 9.28302678e+01 -1.6216 0.0004 0.0006 0.0008 2.2544 4.1362 56.2398 66.5780 70.3658 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 56.2373 66.5761 70.3656 77.4961 79.5535 101.6801 103.4838 112.2797 120.7762 128.5490 135.5483 143.9312 162.4747 168.1786 180.0314 186.3156 199.1613 214.9942 220.0134 235.2649 297.1169 308.2935 318.2998 326.7689 345.3049 355.8871 364.3842 377.1740 379.0496 387.4060 439.6512 456.5116 478.1655 494.3359 505.9538 507.5692 532.4046 561.9351 568.4480 615.5616 645.6627 661.3643 675.3286 709.6796 736.6649 747.3706 748.8561 796.4824 802.6608 846.3111 859.9230 947.5683 979.1263 980.6030 1002.3771 1058.4442 1067.9247 1078.5218 1160.7333 1410.5702 1632.5780 1646.8799 1656.0266 1685.9900 1689.6292 1709.0107 1734.3929 1811.7471 1868.1085 2395.1319 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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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7108,-.852,1.2572;1.9871,-1.4554,.9878;.2171,-.3359,.0385;-.1632,-1.8464,1.7329;1.1522,.0149,3.0302;-.7763,1.189,1.9665;.2106,-1.3619,-3.5285;-.7809,2.424,.4337;-1.1555,-1.937,-1.2947;-2.0907,1.1022,1.1227;-1.2964,-2.335,.1789;.9274,-.8597,-2.2425;2.3745,1.2275,-.4904;1.9028,1.4371,.9631;-2.6493,-.7906,-.3009;-3.9814,.0302,-.1304;-2.1502,.9498,-1.59;-.9048,.5402,-2.4128;.7045,2.4783,-.2665;-.6684,2.2135,-1.1843;3.4498,-.7492,-1.8078;2.4902,-.9903,-.6041;.8453,.2807,2.1581;-1.4801,1.7319,1.5565;-1.8145,-2.2033,-.6308;.0485,-1.0144,-2.6458;2.1077,1.9202,.1397;-3.0249,.1256,-.1738;-1.4327,1.3185,-2.1436;-.2664,2.7621,-.4071;2.5922,-.5017,-1.4476; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1146.1375207291 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) -0.0374915147 0.000000 1.437189 0.000000 1.412543 2.299394 0.000000 1.406792 2.309093 2.301576 0.000000 2.022376 2.651434 3.154006 2.622591 0.000000 2.623059 3.948044 2.651298 3.105522 2.495863 0.000000 4.838675 4.854018 3.711610 5.296862 6.767457 6.138051 0.000000 3.692653 4.797759 2.961321 4.506225 4.035157 1.968416 5.569114 0.000000 3.342462 3.913728 2.494946 3.187298 5.276345 4.533284 2.680852 4.705955 0.000000 3.418414 4.815377 2.927389 3.575194 3.916314 1.564330 5.744651 1.984293 3.994363 0.000000 2.718583 3.494152 2.511291 1.984377 4.432587 3.985554 4.118531 4.793629 1.532802 3.651879 0.000000 3.506393 3.451472 2.445787 4.238751 5.349466 4.981505 1.555557 4.567614 2.529324 4.927723 3.603430 0.000000 3.185282 3.087507 2.716287 4.564172 3.918982 3.995651 4.540634 3.498882 4.808480 4.749271 5.158891 3.085491 0.000000 2.597568 2.893794 2.615359 3.955058 2.618906 2.871605 5.556288 2.908040 5.082834 4.010717 5.007835 4.062340 1.542408 0.000000 3.704273 4.857845 2.922001 3.381082 5.118277 3.545126 4.349990 3.790023 2.129125 2.433388 2.108504 4.070284 5.417269 5.223220 0.000000 4.971999 6.251447 4.217845 4.644617 6.028604 4.001531 5.572977 4.036293 3.634767 2.508806 3.591611 5.417527 6.477701 6.148114 1.574001 0.000000 4.420195 5.435706 3.147869 4.775824 5.755505 3.820072 3.830817 2.853657 3.067651 2.717563 3.827261 3.629283 4.664642 4.814817 2.222575 2.515836 0.000000 4.244706 4.889759 2.834670 4.840767 5.842432 4.428995 2.471152 3.415713 2.729393 3.771222 3.890612 2.312066 3.862932 4.481570 3.045374 3.864593 1.547864 0.000000 3.662347 4.323443 2.872365 4.842931 4.139693 2.973481 5.062735 1.643110 4.900165 3.411288 5.231619 3.885392 2.098443 2.008006 4.683481 5.288639 3.498151 3.309538 0.000000 4.154559 5.022964 2.962904 5.024753 5.090229 3.314926 4.364730 1.635544 4.180419 2.929182 4.789702 3.620857 3.273066 3.438813 3.705237 4.105290 1.989226 2.089287 1.672541 0.000000 4.111823 3.233216 3.745718 5.176358 5.410092 5.988544 3.718722 5.743980 4.783642 6.535551 5.384046 2.562018 2.607576 3.853747 6.282666 7.658020 5.856174 4.581695 4.508814 5.111404 0.000000 2.578737 1.733095 2.451176 3.638028 4.001120 4.693383 3.726462 4.840984 3.829362 5.324039 4.093800 2.267973 2.223740 2.948508 5.152296 6.568716 5.125363 4.140066 3.915881 4.536279 1.558166 0.000000 1.453564 2.384796 2.295159 2.392188 0.961915 1.868567 5.953041 3.195651 4.565432 3.219843 3.917419 4.546749 3.201461 1.970697 4.405333 5.347678 4.844496 4.901462 3.275429 4.147183 4.855213 3.457069 0.000000 3.400908 4.743771 3.075791 3.817027 3.471163 0.978831 6.187614 1.492784 4.657805 0.978560 4.297830 5.190802 4.393355 3.447157 3.343656 3.463807 3.310692 4.184084 2.941577 2.898724 6.463633 5.276542 2.806338 0.000000 3.430415 4.198991 2.839493 2.905370 5.208171 4.396769 3.634003 4.859414 0.972636 3.752000 0.970230 3.452731 5.416464 5.441680 1.673748 3.151938 3.312888 3.395617 5.328803 4.596553 5.586912 4.472453 4.585114 4.514650 0.000000 3.962054 4.141887 2.773802 4.462030 5.873158 5.177645 0.962412 4.689740 2.031325 4.822583 3.395747 0.979284 3.883535 4.740481 3.581395 4.864019 3.131636 1.838413 4.276679 3.615089 3.513065 3.182870 5.038808 5.247604 2.990765 0.000000 3.299292 3.482561 2.945307 4.677918 3.591363 3.491373 5.275113 2.946978 5.252051 4.388898 5.449416 3.846535 0.973649 0.976418 5.492902 6.381458 4.697171 4.182780 1.563837 3.089680 3.566494 3.028322 2.890640 3.862011 5.742950 4.539940 0.000000 4.118050 5.382200 3.281499 3.963961 5.265509 3.281367 4.892317 3.269125 3.000851 1.872753 3.027608 4.568449 5.519721 5.224413 0.998286 0.962292 1.857446 3.111257 4.410473 3.306583 6.734775 5.643250 4.521070 2.821415 2.664113 4.105580 5.446339 0.000000 4.568433 5.403182 3.196900 5.162871 5.928625 4.164127 3.435508 2.879093 3.375783 3.338887 4.331335 3.213112 4.151568 4.559686 3.053518 3.494119 0.978412 0.978223 3.071770 1.518267 5.312913 4.805134 4.977034 3.723348 3.852000 2.808640 4.255546 2.799725 0.000000 4.097170 4.981075 3.167054 5.082239 4.623269 2.892895 5.194023 1.042170 4.864182 2.902415 5.233087 4.232162 3.055496 2.887648 4.279223 4.619719 2.869230 3.060681 1.021217 1.032829 5.301107 4.660299 3.738179 2.527883 5.206050 4.401454 2.577632 3.823019 2.541560 0.000000 3.313357 2.684568 2.806637 4.417737 4.731917 5.085426 3.277522 4.845314 4.016071 5.577513 4.596463 1.879269 1.988389 3.169495 5.373242 6.725389 4.961612 3.774453 3.720034 4.251241 0.962581 0.980124 4.082304 5.531448 4.793991 2.858129 2.935936 5.793757 4.471792 4.461664 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2177,-.341,-1.1765;-2.4688,-.8321,-.6673;-.3095,-.2858,-.0961;-.7415,-1.2456,-2.1429;-1.9345,1.0718,-2.4336;.4166,1.615,-1.7958;.4593,-2.3391,2.8988;1.1061,2.3152,-.0903;1.0025,-2.3755,.2738;1.8624,1.1114,-1.4746;.6442,-2.3215,-1.2155;-.4594,-1.384,2.0841;-1.8528,1.3013,1.4778;-1.7659,1.8815,.0513;2.3739,-1.1788,-.8309;3.7509,-.5194,-1.2136;2.6321,.1361,.9423;1.6037,-.3441,1.9948;-.0821,2.3406,1.0443;1.401,1.639,1.3695;-2.9201,-.8304,2.5342;-2.4031,-.8132,1.0644;-1.3501,1.0193,-1.6713;1.3049,1.9147,-1.5145;1.3808,-2.5083,-.6123;.4425,-1.7631,2.1279;-1.6284,2.1134,.9898;2.8865,-.3222,-.8396;2.1904,.4064,1.7725;.9272,2.4439,.9283;-2.1624,-.5951,1.9891; 0.5253254 0.4579969 0.4440093 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= 1.23D-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 -1012.99673167595 -1012.99673168 1 1.009875048913e+03 -4.694480948918e+03 1.525509139114e+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. PT103.600S Thu Mar 14 23:40:48 2024 -24.64613 -24.64043 -24.63979 -19.18015 -19.16553 -19.15979 -19.14736 -19.14362 -19.13731 -19.13725 -19.13192 -19.12862 -6.85522 -1.19999 -1.15561 -1.15401 -1.08813 -1.05608 -1.04681 -1.03926 -1.03296 -1.02927 -1.02299 -1.01365 -1.01207 -0.58868 -0.58677 -0.57626 -0.57334 -0.56800 -0.56070 -0.55378 -0.54998 -0.54528 -0.53861 -0.52889 -0.50443 -0.49568 -0.45906 -0.44838 -0.44107 -0.43122 -0.42890 -0.42364 -0.41849 -0.41265 -0.40942 -0.40473 -0.38874 -0.38542 -0.38264 -0.37147 -0.36485 -0.36077 -0.35389 -0.34538 -0.33983 -0.33684 -0.33516 -0.32965 -0.32456 -0.02297 0.00137 0.00669 0.02911 0.03417 0.05928 0.06078 0.07425 0.08277 0.08811 0.10410 0.11226 0.11628 0.12682 0.13081 0.13198 0.13972 0.14304 0.14888 0.15260 0.16188 0.16799 0.17004 0.17592 0.18335 0.19286 0.19499 0.20021 0.20330 0.20984 0.21220 0.21488 0.21639 0.22239 0.22528 0.23438 0.23927 0.24399 0.24757 0.25288 0.25641 0.26925 0.27212 0.27230 0.27683 0.27912 0.28503 0.28892 0.29473 0.30088 0.30256 0.31059 0.32074 0.32785 0.33552 0.33739 0.35300 0.37406 0.38128 0.39377 0.40224 0.41377 0.41923 0.43590 0.44554 0.45259 0.45475 0.46250 0.46595 0.48066 0.48838 0.50003 0.50536 0.51687 0.52532 0.52905 0.53268 0.54235 0.56226 0.56415 0.56978 0.58320 0.58723 0.59296 0.60234 0.60969 0.61613 0.62271 0.63564 0.64789 0.65478 0.65678 0.66193 0.67737 0.68778 0.78356 0.92830 0.93891 0.94209 0.96350 0.96633 0.98036 0.98392 0.99130 0.99801 1.01465 1.01862 1.02906 1.03183 1.03361 1.04390 1.04787 1.05944 1.06383 1.06460 1.06746 1.07905 1.08952 1.10326 1.11057 1.12712 1.13172 1.13839 1.15233 1.19782 1.21305 1.22857 1.25453 1.26273 1.27894 1.28199 1.28977 1.30328 1.31036 1.32344 1.33566 1.34296 1.35271 1.35573 1.37084 1.37780 1.38683 1.40163 1.40691 1.42204 1.42228 1.44031 1.45185 1.45367 1.47007 1.48004 1.49444 1.51301 1.52423 1.53368 1.53892 1.56215 1.56711 1.57493 1.58835 1.60268 1.60860 1.62828 1.63999 1.65104 1.65602 1.66205 1.68833 1.70133 1.70745 1.73161 1.74473 1.75524 1.77199 1.78007 1.80700 1.81803 1.82017 1.85356 1.86805 1.91725 1.96437 2.01428 2.01803 2.03178 2.03743 2.06520 2.12783 2.14930 2.16488 2.16905 2.19585 2.20814 2.22233 2.25875 2.27408 2.29396 2.30159 2.32419 2.34526 2.37101 2.40089 2.41624 2.44270 2.46536 2.46864 2.51716 2.52222 2.53688 2.61847 2.66175 2.66481 2.67465 2.67795 2.69800 2.70863 2.74603 2.76655 2.77289 2.80552 2.82593 2.86168 2.86448 2.94567 3.04667 3.05714 3.06280 3.07342 3.10044 3.10477 3.11171 3.11419 3.12675 3.12703 3.13616 3.14005 3.15781 3.16902 3.17303 3.18684 3.23733 3.28350 3.29482 3.29745 3.30351 3.32006 3.32919 3.34423 3.34690 3.35627 3.48942 3.52288 3.65496 3.66379 3.67137 3.70292 3.71743 3.72675 3.75953 3.78541 3.81672 3.81795 3.84801 3.85489 3.85923 3.87397 3.87545 3.88161 3.89060 3.89565 3.91358 3.91968 3.91987 3.93182 3.93816 3.94353 3.97302 3.98092 4.10410 4.22861 4.25039 4.36988 4.65304 4.70676 4.98066 4.99072 5.00607 5.01001 5.01311 5.02817 5.04203 5.09895 5.22537 5.31387 5.36377 5.38730 5.40739 5.43432 5.44368 5.47138 5.49024 5.57038 5.63710 5.64634 5.65570 5.66814 5.68534 5.70110 5.72264 5.74795 5.75485 6.34163 6.39291 6.41600 6.44178 6.51171 6.57251 6.62245 6.66397 6.69453 14.57294 49.88157 49.88994 49.89867 49.90291 49.91912 49.93369 49.94131 49.94618 49.98600 66.84628 66.85254 66.88576 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.738805 -0.369959 -0.355807 -0.350511 0.284431 0.328052 0.307998 0.440848 0.338742 0.356269 0.261618 0.377631 0.354970 0.325755 0.421886 0.305719 0.344157 0.383022 0.496024 0.492400 0.302526 0.289339 -0.733288 -0.595359 -0.560616 -0.724232 -0.651024 -0.794729 -0.656072 -0.708931 -0.649663 -0.00000 -0.8312 -1.6410 2.6269 3.2069 -71.7292 -90.8819 -72.6876 -1.6450 -8.5621 -13.0732 6.7037 -12.4490 5.7453 -1.6450 -8.5621 -13.0732 11.9759 -23.8127 25.2244 -12.6817 -15.9041 -7.8580 -30.8131 -26.4852 19.2419 18.7870 -1202.6711 -1290.2778 -964.2284 -6.7091 -162.1305 38.0167 -71.7781 -34.8515 -102.7206 -481.3471 -350.9385 -343.1702 -45.7861 29.5043 -29.2441 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9967317 RMSD=3.693e-09 Dipole=0.5609085,-0.4209922,-1.0488187 Quadrupole=8.0532508,-13.5254152,5.4721644,-2.9335174,-4.6603655,5.6277216 PG=C01 [X(B1F3H18O9)] 0 0.7107907164 -0.8520090343 1.2571778713 0 1.9870772692 -1.4553640459 0.9877928593 0 0.2170822959 -0.3359104852 0.0385017688 0 -0.1632260096 -1.8464166197 1.7329007696 0 1.1522289717 0.0149312999 3.0301838263 0 -0.7763502381 1.1890055536 1.9664810018 0 0.2105786261 -1.3618661956 -3.5284892595 0 -0.7809351499 2.42401637 0.4337095274 0 -1.1554923539 -1.937003135 -1.294650812 0 -2.0907282798 1.1022057702 1.12267726 0 -1.2963597965 -2.3350036097 0.1788602294 0 0.9273870578 -0.8596664148 -2.2425109646 0 2.3744681181 1.2274841814 -0.4903648896 0 1.9027962867 1.4370976128 0.9631176148 0 -2.6492973055 -0.7906083071 -0.3009218671 0 -3.9814444064 0.030235164 -0.1303910187 0 -2.1502069058 0.9498323619 -1.5899589487 0 -0.9048479882 0.5401731248 -2.4128456706 0 0.7045006056 2.4783131772 -0.2665343554 0 -0.6684254939 2.2134778291 -1.1843197528 0 3.4498400033 -0.7492240587 -1.8078063909 0 2.4901903235 -0.9903265298 -0.6041355528 0 0.8453075278 0.2806918469 2.1581454432 0 -1.4800897938 1.7319114059 1.5564637764 0 -1.8145416525 -2.2033424097 -0.6307692092 0 0.048493731 -1.0143868868 -2.6457532766 0 2.1077337574 1.920199036 0.139707154 0 -3.0248670934 0.1255520732 -0.1737542844 0 -1.4326533767 1.3185217157 -2.1435606261 0 -0.2663542958 2.7621442341 -0.4071197231 0 2.5922058493 -0.5016670243 -1.4476095001 Gaussian 16 14-Mar-2024 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 pop=nbo7read 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7108,-.852,1.2572;1.9871,-1.4554,.9878;.2171,-.3359,.0385;-.1632,-1.8464,1.7329;1.1522,.0149,3.0302;-.7763,1.189,1.9665;.2106,-1.3619,-3.5285;-.7809,2.424,.4337;-1.1555,-1.937,-1.2947;-2.0907,1.1022,1.1227;-1.2964,-2.335,.1789;.9274,-.8597,-2.2425;2.3745,1.2275,-.4904;1.9028,1.4371,.9631;-2.6493,-.7906,-.3009;-3.9814,.0302,-.1304;-2.1502,.9498,-1.59;-.9048,.5402,-2.4128;.7045,2.4783,-.2665;-.6684,2.2135,-1.1843;3.4498,-.7492,-1.8078;2.4902,-.9903,-.6041;.8453,.2807,2.1581;-1.4801,1.7319,1.5565;-1.8145,-2.2033,-.6308;.0485,-1.0144,-2.6458;2.1077,1.9202,.1397;-3.0249,.1256,-.1738;-1.4327,1.3185,-2.1436;-.2664,2.7621,-.4071;2.5922,-.5017,-1.4476; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,163=2,172=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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction 9-agua-BF3/ CONF4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1146.1375207291 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) -0.0374915147 0.000000 1.437189 0.000000 1.412543 2.299394 0.000000 1.406792 2.309093 2.301576 0.000000 2.022376 2.651434 3.154006 2.622591 0.000000 2.623059 3.948044 2.651298 3.105522 2.495863 0.000000 4.838675 4.854018 3.711610 5.296862 6.767457 6.138051 0.000000 3.692653 4.797759 2.961321 4.506225 4.035157 1.968416 5.569114 0.000000 3.342462 3.913728 2.494946 3.187298 5.276345 4.533284 2.680852 4.705955 0.000000 3.418414 4.815377 2.927389 3.575194 3.916314 1.564330 5.744651 1.984293 3.994363 0.000000 2.718583 3.494152 2.511291 1.984377 4.432587 3.985554 4.118531 4.793629 1.532802 3.651879 0.000000 3.506393 3.451472 2.445787 4.238751 5.349466 4.981505 1.555557 4.567614 2.529324 4.927723 3.603430 0.000000 3.185282 3.087507 2.716287 4.564172 3.918982 3.995651 4.540634 3.498882 4.808480 4.749271 5.158891 3.085491 0.000000 2.597568 2.893794 2.615359 3.955058 2.618906 2.871605 5.556288 2.908040 5.082834 4.010717 5.007835 4.062340 1.542408 0.000000 3.704273 4.857845 2.922001 3.381082 5.118277 3.545126 4.349990 3.790023 2.129125 2.433388 2.108504 4.070284 5.417269 5.223220 0.000000 4.971999 6.251447 4.217845 4.644617 6.028604 4.001531 5.572977 4.036293 3.634767 2.508806 3.591611 5.417527 6.477701 6.148114 1.574001 0.000000 4.420195 5.435706 3.147869 4.775824 5.755505 3.820072 3.830817 2.853657 3.067651 2.717563 3.827261 3.629283 4.664642 4.814817 2.222575 2.515836 0.000000 4.244706 4.889759 2.834670 4.840767 5.842432 4.428995 2.471152 3.415713 2.729393 3.771222 3.890612 2.312066 3.862932 4.481570 3.045374 3.864593 1.547864 0.000000 3.662347 4.323443 2.872365 4.842931 4.139693 2.973481 5.062735 1.643110 4.900165 3.411288 5.231619 3.885392 2.098443 2.008006 4.683481 5.288639 3.498151 3.309538 0.000000 4.154559 5.022964 2.962904 5.024753 5.090229 3.314926 4.364730 1.635544 4.180419 2.929182 4.789702 3.620857 3.273066 3.438813 3.705237 4.105290 1.989226 2.089287 1.672541 0.000000 4.111823 3.233216 3.745718 5.176358 5.410092 5.988544 3.718722 5.743980 4.783642 6.535551 5.384046 2.562018 2.607576 3.853747 6.282666 7.658020 5.856174 4.581695 4.508814 5.111404 0.000000 2.578737 1.733095 2.451176 3.638028 4.001120 4.693383 3.726462 4.840984 3.829362 5.324039 4.093800 2.267973 2.223740 2.948508 5.152296 6.568716 5.125363 4.140066 3.915881 4.536279 1.558166 0.000000 1.453564 2.384796 2.295159 2.392188 0.961915 1.868567 5.953041 3.195651 4.565432 3.219843 3.917419 4.546749 3.201461 1.970697 4.405333 5.347678 4.844496 4.901462 3.275429 4.147183 4.855213 3.457069 0.000000 3.400908 4.743771 3.075791 3.817027 3.471163 0.978831 6.187614 1.492784 4.657805 0.978560 4.297830 5.190802 4.393355 3.447157 3.343656 3.463807 3.310692 4.184084 2.941577 2.898724 6.463633 5.276542 2.806338 0.000000 3.430415 4.198991 2.839493 2.905370 5.208171 4.396769 3.634003 4.859414 0.972636 3.752000 0.970230 3.452731 5.416464 5.441680 1.673748 3.151938 3.312888 3.395617 5.328803 4.596553 5.586912 4.472453 4.585114 4.514650 0.000000 3.962054 4.141887 2.773802 4.462030 5.873158 5.177645 0.962412 4.689740 2.031325 4.822583 3.395747 0.979284 3.883535 4.740481 3.581395 4.864019 3.131636 1.838413 4.276679 3.615089 3.513065 3.182870 5.038808 5.247604 2.990765 0.000000 3.299292 3.482561 2.945307 4.677918 3.591363 3.491373 5.275113 2.946978 5.252051 4.388898 5.449416 3.846535 0.973649 0.976418 5.492902 6.381458 4.697171 4.182780 1.563837 3.089680 3.566494 3.028322 2.890640 3.862011 5.742950 4.539940 0.000000 4.118050 5.382200 3.281499 3.963961 5.265509 3.281367 4.892317 3.269125 3.000851 1.872753 3.027608 4.568449 5.519721 5.224413 0.998286 0.962292 1.857446 3.111257 4.410473 3.306583 6.734775 5.643250 4.521070 2.821415 2.664113 4.105580 5.446339 0.000000 4.568433 5.403182 3.196900 5.162871 5.928625 4.164127 3.435508 2.879093 3.375783 3.338887 4.331335 3.213112 4.151568 4.559686 3.053518 3.494119 0.978412 0.978223 3.071770 1.518267 5.312913 4.805134 4.977034 3.723348 3.852000 2.808640 4.255546 2.799725 0.000000 4.097170 4.981075 3.167054 5.082239 4.623269 2.892895 5.194023 1.042170 4.864182 2.902415 5.233087 4.232162 3.055496 2.887648 4.279223 4.619719 2.869230 3.060681 1.021217 1.032829 5.301107 4.660299 3.738179 2.527883 5.206050 4.401454 2.577632 3.823019 2.541560 0.000000 3.313357 2.684568 2.806637 4.417737 4.731917 5.085426 3.277522 4.845314 4.016071 5.577513 4.596463 1.879269 1.988389 3.169495 5.373242 6.725389 4.961612 3.774453 3.720034 4.251241 0.962581 0.980124 4.082304 5.531448 4.793991 2.858129 2.935936 5.793757 4.471792 4.461664 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2177,-.341,-1.1765;-2.4688,-.8321,-.6673;-.3095,-.2858,-.0961;-.7415,-1.2456,-2.1429;-1.9345,1.0718,-2.4336;.4166,1.615,-1.7958;.4593,-2.3391,2.8988;1.1061,2.3152,-.0903;1.0025,-2.3755,.2738;1.8624,1.1114,-1.4746;.6442,-2.3215,-1.2155;-.4594,-1.384,2.0841;-1.8528,1.3013,1.4778;-1.7659,1.8815,.0513;2.3739,-1.1788,-.8309;3.7509,-.5194,-1.2136;2.6321,.1361,.9423;1.6037,-.3441,1.9948;-.0821,2.3406,1.0443;1.401,1.639,1.3695;-2.9201,-.8304,2.5342;-2.4031,-.8132,1.0644;-1.3501,1.0193,-1.6713;1.3049,1.9147,-1.5145;1.3808,-2.5083,-.6123;.4425,-1.7631,2.1279;-1.6284,2.1134,.9898;2.8865,-.3222,-.8396;2.1904,.4064,1.7725;.9272,2.4439,.9283;-2.1624,-.5951,1.9891; 0.5253254 0.4579969 0.4440093 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= 1.23D-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 -1012.99673167595 -1012.99673168 1 1.009875048913e+03 -4.694480948918e+03 1.525509139114e+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. PT7495.200S Thu Mar 14 23:58:42 2024 -24.64613 -24.64043 -24.63979 -19.18015 -19.16553 -19.15979 -19.14736 -19.14362 -19.13731 -19.13725 -19.13192 -19.12862 -6.85522 -1.19999 -1.15561 -1.15401 -1.08813 -1.05608 -1.04681 -1.03926 -1.03296 -1.02927 -1.02299 -1.01365 -1.01207 -0.58868 -0.58677 -0.57626 -0.57334 -0.56800 -0.56070 -0.55378 -0.54998 -0.54528 -0.53861 -0.52889 -0.50443 -0.49568 -0.45906 -0.44838 -0.44107 -0.43122 -0.42890 -0.42364 -0.41849 -0.41265 -0.40942 -0.40473 -0.38874 -0.38542 -0.38264 -0.37147 -0.36485 -0.36077 -0.35389 -0.34538 -0.33983 -0.33684 -0.33516 -0.32965 -0.32456 -0.02297 0.00137 0.00669 0.02911 0.03417 0.05928 0.06078 0.07425 0.08277 0.08811 0.10410 0.11226 0.11628 0.12682 0.13081 0.13198 0.13972 0.14304 0.14888 0.15260 0.16188 0.16799 0.17004 0.17592 0.18335 0.19286 0.19499 0.20021 0.20330 0.20984 0.21220 0.21488 0.21639 0.22239 0.22528 0.23438 0.23927 0.24399 0.24757 0.25288 0.25641 0.26925 0.27212 0.27230 0.27683 0.27912 0.28503 0.28892 0.29473 0.30088 0.30256 0.31059 0.32074 0.32785 0.33552 0.33739 0.35300 0.37406 0.38128 0.39377 0.40224 0.41377 0.41923 0.43590 0.44554 0.45259 0.45475 0.46250 0.46595 0.48066 0.48838 0.50003 0.50536 0.51687 0.52532 0.52905 0.53268 0.54235 0.56226 0.56415 0.56978 0.58320 0.58723 0.59296 0.60234 0.60969 0.61613 0.62271 0.63564 0.64789 0.65478 0.65678 0.66193 0.67737 0.68778 0.78356 0.92830 0.93891 0.94209 0.96350 0.96633 0.98036 0.98392 0.99130 0.99801 1.01465 1.01862 1.02906 1.03183 1.03361 1.04390 1.04787 1.05944 1.06383 1.06460 1.06746 1.07905 1.08952 1.10326 1.11057 1.12712 1.13172 1.13839 1.15233 1.19782 1.21305 1.22857 1.25453 1.26273 1.27894 1.28199 1.28977 1.30328 1.31036 1.32344 1.33566 1.34296 1.35271 1.35573 1.37084 1.37780 1.38683 1.40163 1.40691 1.42204 1.42228 1.44031 1.45185 1.45367 1.47007 1.48004 1.49444 1.51301 1.52423 1.53368 1.53892 1.56215 1.56711 1.57493 1.58835 1.60268 1.60860 1.62828 1.63999 1.65104 1.65602 1.66205 1.68833 1.70133 1.70745 1.73161 1.74473 1.75524 1.77199 1.78007 1.80700 1.81803 1.82017 1.85356 1.86805 1.91725 1.96437 2.01428 2.01803 2.03178 2.03743 2.06520 2.12783 2.14930 2.16488 2.16905 2.19585 2.20814 2.22233 2.25875 2.27408 2.29396 2.30159 2.32419 2.34526 2.37101 2.40089 2.41624 2.44270 2.46536 2.46864 2.51716 2.52222 2.53688 2.61847 2.66175 2.66481 2.67465 2.67795 2.69800 2.70863 2.74603 2.76655 2.77289 2.80552 2.82593 2.86168 2.86448 2.94567 3.04667 3.05714 3.06280 3.07342 3.10044 3.10477 3.11171 3.11419 3.12675 3.12703 3.13616 3.14005 3.15781 3.16902 3.17303 3.18684 3.23733 3.28350 3.29482 3.29745 3.30351 3.32006 3.32919 3.34423 3.34690 3.35627 3.48942 3.52288 3.65496 3.66379 3.67137 3.70292 3.71743 3.72675 3.75953 3.78541 3.81672 3.81795 3.84801 3.85489 3.85923 3.87397 3.87545 3.88161 3.89060 3.89565 3.91358 3.91968 3.91987 3.93182 3.93816 3.94353 3.97302 3.98092 4.10410 4.22861 4.25039 4.36988 4.65304 4.70676 4.98066 4.99072 5.00607 5.01001 5.01311 5.02817 5.04203 5.09895 5.22537 5.31387 5.36377 5.38730 5.40739 5.43432 5.44368 5.47138 5.49024 5.57038 5.63710 5.64634 5.65570 5.66814 5.68534 5.70110 5.72264 5.74795 5.75485 6.34163 6.39291 6.41600 6.44178 6.51171 6.57251 6.62245 6.66397 6.69453 14.57294 49.88157 49.88994 49.89867 49.90291 49.91912 49.93369 49.94131 49.94618 49.98600 66.84628 66.85254 66.88576 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 0.738805 -0.369959 -0.355807 -0.350511 0.284431 0.328052 0.307998 0.440848 0.338742 0.356269 0.261618 0.377631 0.354970 0.325755 0.421886 0.305719 0.344157 0.383022 0.496024 0.492400 0.302526 0.289339 -0.733288 -0.595359 -0.560616 -0.724232 -0.651024 -0.794729 -0.656072 -0.708931 -0.649663 -0.00000 -0.8312 -1.6410 2.6269 3.2069 -71.7292 -90.8819 -72.6876 -1.6450 -8.5621 -13.0732 6.7037 -12.4490 5.7453 -1.6450 -8.5621 -13.0732 11.9759 -23.8127 25.2244 -12.6817 -15.9041 -7.8580 -30.8131 -26.4852 19.2419 18.7870 -1202.6711 -1290.2778 -964.2284 -6.7091 -162.1305 38.0167 -71.7781 -34.8515 -102.7206 -481.3471 -350.9385 -343.1702 -45.7861 29.5043 -29.2441 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 14-Mar-2024 0 Wavefunction 9-agua-BF3/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.9967317 RMSD=3.693e-09 Dipole=0.5609085,-0.4209922,-1.0488187 Quadrupole=8.0532508,-13.5254152,5.4721644,-2.9335174,-4.6603655,5.6277216 PG=C01 [X(B1F3H18O9)] 0 0.7107907164 -0.8520090343 1.2571778713 0 1.9870772692 -1.4553640459 0.9877928593 0 0.2170822959 -0.3359104852 0.0385017688 0 -0.1632260096 -1.8464166197 1.7329007696 0 1.1522289717 0.0149312999 3.0301838263 0 -0.7763502381 1.1890055536 1.9664810018 0 0.2105786261 -1.3618661956 -3.5284892595 0 -0.7809351499 2.42401637 0.4337095274 0 -1.1554923539 -1.937003135 -1.294650812 0 -2.0907282798 1.1022057702 1.12267726 0 -1.2963597965 -2.3350036097 0.1788602294 0 0.9273870578 -0.8596664148 -2.2425109646 0 2.3744681181 1.2274841814 -0.4903648896 0 1.9027962867 1.4370976128 0.9631176148 0 -2.6492973055 -0.7906083071 -0.3009218671 0 -3.9814444064 0.030235164 -0.1303910187 0 -2.1502069058 0.9498323619 -1.5899589487 0 -0.9048479882 0.5401731248 -2.4128456706 0 0.7045006056 2.4783131772 -0.2665343554 0 -0.6684254939 2.2134778291 -1.1843197528 0 3.4498400033 -0.7492240587 -1.8078063909 0 2.4901903235 -0.9903265298 -0.6041355528 0 0.8453075278 0.2806918469 2.1581454432 0 -1.4800897938 1.7319114059 1.5564637764 0 -1.8145416525 -2.2033424097 -0.6307692092 0 0.048493731 -1.0143868868 -2.6457532766 0 2.1077337574 1.920199036 0.139707154 0 -3.0248670934 0.1255520732 -0.1737542844 0 -1.4326533767 1.3185217157 -2.1435606261 0 -0.2663542958 2.7621442341 -0.4071197231 0 2.5922058493 -0.5016670243 -1.4476095001 Gaussian 16 14-Mar-2024 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=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7108,-.852,1.2572;1.9871,-1.4554,.9878;.2171,-.3359,.0385;-.1632,-1.8464,1.7329;1.1522,.0149,3.0302;-.7763,1.189,1.9665;.2106,-1.3619,-3.5285;-.7809,2.424,.4337;-1.1555,-1.937,-1.2947;-2.0907,1.1022,1.1227;-1.2964,-2.335,.1789;.9274,-.8597,-2.2425;2.3745,1.2275,-.4904;1.9028,1.4371,.9631;-2.6493,-.7906,-.3009;-3.9814,.0302,-.1304;-2.1502,.9498,-1.59;-.9048,.5402,-2.4128;.7045,2.4783,-.2665;-.6684,2.2135,-1.1843;3.4498,-.7492,-1.8078;2.4902,-.9903,-.6041;.8453,.2807,2.1581;-1.4801,1.7319,1.5565;-1.8145,-2.2033,-.6308;.0485,-1.0144,-2.6458;2.1077,1.9202,.1397;-3.0249,.1256,-.1738;-1.4327,1.3185,-2.1436;-.2664,2.7621,-.4071;2.5922,-.5017,-1.4476; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/gas/CON #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 9-agua-BF3/ CONF4 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 16 16 16 16 16 16 16 16 16 11.0093053 18.9984033 18.9984033 18.9984033 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 0 2.7500000 6.7500000 6.7500000 6.7500000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 (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 1146.1375207291 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) -0.0374915147 0.000000 1.437189 0.000000 1.412543 2.299394 0.000000 1.406792 2.309093 2.301576 0.000000 2.022376 2.651434 3.154006 2.622591 0.000000 2.623059 3.948044 2.651298 3.105522 2.495863 0.000000 4.838675 4.854018 3.711610 5.296862 6.767457 6.138051 0.000000 3.692653 4.797759 2.961321 4.506225 4.035157 1.968416 5.569114 0.000000 3.342462 3.913728 2.494946 3.187298 5.276345 4.533284 2.680852 4.705955 0.000000 3.418414 4.815377 2.927389 3.575194 3.916314 1.564330 5.744651 1.984293 3.994363 0.000000 2.718583 3.494152 2.511291 1.984377 4.432587 3.985554 4.118531 4.793629 1.532802 3.651879 0.000000 3.506393 3.451472 2.445787 4.238751 5.349466 4.981505 1.555557 4.567614 2.529324 4.927723 3.603430 0.000000 3.185282 3.087507 2.716287 4.564172 3.918982 3.995651 4.540634 3.498882 4.808480 4.749271 5.158891 3.085491 0.000000 2.597568 2.893794 2.615359 3.955058 2.618906 2.871605 5.556288 2.908040 5.082834 4.010717 5.007835 4.062340 1.542408 0.000000 3.704273 4.857845 2.922001 3.381082 5.118277 3.545126 4.349990 3.790023 2.129125 2.433388 2.108504 4.070284 5.417269 5.223220 0.000000 4.971999 6.251447 4.217845 4.644617 6.028604 4.001531 5.572977 4.036293 3.634767 2.508806 3.591611 5.417527 6.477701 6.148114 1.574001 0.000000 4.420195 5.435706 3.147869 4.775824 5.755505 3.820072 3.830817 2.853657 3.067651 2.717563 3.827261 3.629283 4.664642 4.814817 2.222575 2.515836 0.000000 4.244706 4.889759 2.834670 4.840767 5.842432 4.428995 2.471152 3.415713 2.729393 3.771222 3.890612 2.312066 3.862932 4.481570 3.045374 3.864593 1.547864 0.000000 3.662347 4.323443 2.872365 4.842931 4.139693 2.973481 5.062735 1.643110 4.900165 3.411288 5.231619 3.885392 2.098443 2.008006 4.683481 5.288639 3.498151 3.309538 0.000000 4.154559 5.022964 2.962904 5.024753 5.090229 3.314926 4.364730 1.635544 4.180419 2.929182 4.789702 3.620857 3.273066 3.438813 3.705237 4.105290 1.989226 2.089287 1.672541 0.000000 4.111823 3.233216 3.745718 5.176358 5.410092 5.988544 3.718722 5.743980 4.783642 6.535551 5.384046 2.562018 2.607576 3.853747 6.282666 7.658020 5.856174 4.581695 4.508814 5.111404 0.000000 2.578737 1.733095 2.451176 3.638028 4.001120 4.693383 3.726462 4.840984 3.829362 5.324039 4.093800 2.267973 2.223740 2.948508 5.152296 6.568716 5.125363 4.140066 3.915881 4.536279 1.558166 0.000000 1.453564 2.384796 2.295159 2.392188 0.961915 1.868567 5.953041 3.195651 4.565432 3.219843 3.917419 4.546749 3.201461 1.970697 4.405333 5.347678 4.844496 4.901462 3.275429 4.147183 4.855213 3.457069 0.000000 3.400908 4.743771 3.075791 3.817027 3.471163 0.978831 6.187614 1.492784 4.657805 0.978560 4.297830 5.190802 4.393355 3.447157 3.343656 3.463807 3.310692 4.184084 2.941577 2.898724 6.463633 5.276542 2.806338 0.000000 3.430415 4.198991 2.839493 2.905370 5.208171 4.396769 3.634003 4.859414 0.972636 3.752000 0.970230 3.452731 5.416464 5.441680 1.673748 3.151938 3.312888 3.395617 5.328803 4.596553 5.586912 4.472453 4.585114 4.514650 0.000000 3.962054 4.141887 2.773802 4.462030 5.873158 5.177645 0.962412 4.689740 2.031325 4.822583 3.395747 0.979284 3.883535 4.740481 3.581395 4.864019 3.131636 1.838413 4.276679 3.615089 3.513065 3.182870 5.038808 5.247604 2.990765 0.000000 3.299292 3.482561 2.945307 4.677918 3.591363 3.491373 5.275113 2.946978 5.252051 4.388898 5.449416 3.846535 0.973649 0.976418 5.492902 6.381458 4.697171 4.182780 1.563837 3.089680 3.566494 3.028322 2.890640 3.862011 5.742950 4.539940 0.000000 4.118050 5.382200 3.281499 3.963961 5.265509 3.281367 4.892317 3.269125 3.000851 1.872753 3.027608 4.568449 5.519721 5.224413 0.998286 0.962292 1.857446 3.111257 4.410473 3.306583 6.734775 5.643250 4.521070 2.821415 2.664113 4.105580 5.446339 0.000000 4.568433 5.403182 3.196900 5.162871 5.928625 4.164127 3.435508 2.879093 3.375783 3.338887 4.331335 3.213112 4.151568 4.559686 3.053518 3.494119 0.978412 0.978223 3.071770 1.518267 5.312913 4.805134 4.977034 3.723348 3.852000 2.808640 4.255546 2.799725 0.000000 4.097170 4.981075 3.167054 5.082239 4.623269 2.892895 5.194023 1.042170 4.864182 2.902415 5.233087 4.232162 3.055496 2.887648 4.279223 4.619719 2.869230 3.060681 1.021217 1.032829 5.301107 4.660299 3.738179 2.527883 5.206050 4.401454 2.577632 3.823019 2.541560 0.000000 3.313357 2.684568 2.806637 4.417737 4.731917 5.085426 3.277522 4.845314 4.016071 5.577513 4.596463 1.879269 1.988389 3.169495 5.373242 6.725389 4.961612 3.774453 3.720034 4.251241 0.962581 0.980124 4.082304 5.531448 4.793991 2.858129 2.935936 5.793757 4.471792 4.461664 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;23;24;25;26;27;28;29;30;31;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22/rA:31nB0F0F0F0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0O0O0O0O0O0O0O0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2177,-.341,-1.1765;-2.4688,-.8321,-.6673;-.3095,-.2858,-.0961;-.7415,-1.2456,-2.1429;-1.9345,1.0718,-2.4336;.4166,1.615,-1.7958;.4593,-2.3391,2.8988;1.1061,2.3152,-.0903;1.0025,-2.3755,.2738;1.8624,1.1114,-1.4746;.6442,-2.3215,-1.2155;-.4594,-1.384,2.0841;-1.8528,1.3013,1.4778;-1.7659,1.8815,.0513;2.3739,-1.1788,-.8309;3.7509,-.5194,-1.2136;2.6321,.1361,.9423;1.6037,-.3441,1.9948;-.0821,2.3406,1.0443;1.401,1.639,1.3695;-2.9201,-.8304,2.5342;-2.4031,-.8132,1.0644;-1.3501,1.0193,-1.6713;1.3049,1.9147,-1.5145;1.3808,-2.5083,-.6123;.4425,-1.7631,2.1279;-1.6284,2.1134,.9898;2.8865,-.3222,-.8396;2.1904,.4064,1.7725;.9272,2.4439,.9283;-2.1624,-.5951,1.9891; 0.5253254 0.4579969 0.4440093 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= 2.87D-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= 740 740 740 740 740 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1013.00392719910 -1013.04641175453 -0.042484555437 -1013.04662145866 -0.000209704122 -1013.04695621501 -0.000334756355 -1013.04697252737 -0.000016312362 -1013.04697404619 -0.000001518813 -1013.04697416543 -0.000000119249 -1013.04697418498 -0.000000019541 -1013.04697418512 -0.000000000145 -1013.04697418507 0.000000000049 -1013.04697419 10 1.009727022143e+03 -4.694767389404e+03 1.525893363861e+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. PT3567.900S Fri Mar 15 00:06:15 2024 -24.64202 -24.63604 -24.63501 -19.17933 -19.16223 -19.15787 -19.14563 -19.14246 -19.13697 -19.13664 -19.12804 -19.12727 -6.84274 -1.19344 -1.14994 -1.14846 -1.08621 -1.05221 -1.04376 -1.03673 -1.03024 -1.02715 -1.02068 -1.01072 -1.00828 -0.58604 -0.58280 -0.57210 -0.57072 -0.56471 -0.55809 -0.55106 -0.54779 -0.54341 -0.53590 -0.52392 -0.49925 -0.49024 -0.45771 -0.44639 -0.43986 -0.42832 -0.42736 -0.42166 -0.41714 -0.40993 -0.40778 -0.40329 -0.38682 -0.38357 -0.37929 -0.36837 -0.36205 -0.35826 -0.35242 -0.34423 -0.33927 -0.33700 -0.33517 -0.32718 -0.32372 -0.02193 0.00141 0.00659 0.02793 0.03412 0.05866 0.06035 0.07302 0.08114 0.08779 0.10370 0.11127 0.11483 0.12526 0.12822 0.13064 0.13828 0.14236 0.14759 0.15112 0.15946 0.16583 0.16848 0.17233 0.18123 0.18605 0.18784 0.19815 0.19840 0.20820 0.21027 0.21106 0.21208 0.21806 0.22074 0.22897 0.23822 0.24011 0.24260 0.24842 0.25472 0.25594 0.26661 0.26932 0.27013 0.27194 0.27641 0.28249 0.28735 0.29309 0.29527 0.30324 0.31196 0.31821 0.32236 0.33089 0.34168 0.36295 0.36636 0.38300 0.38832 0.39013 0.40656 0.41291 0.41992 0.42644 0.42981 0.43251 0.44196 0.44960 0.45915 0.46132 0.47045 0.48143 0.48845 0.49184 0.50111 0.50374 0.50724 0.51270 0.52345 0.52456 0.53202 0.53425 0.53872 0.55697 0.56108 0.56506 0.57124 0.57979 0.59496 0.59981 0.60279 0.60505 0.61035 0.61841 0.62836 0.64370 0.64825 0.65529 0.66235 0.68021 0.68531 0.69526 0.70815 0.71505 0.72291 0.73478 0.76028 0.76148 0.77104 0.77399 0.78366 0.79511 0.80855 0.81676 0.82749 0.84178 0.84422 0.85699 0.87138 0.87466 0.88127 0.88523 0.90507 0.91712 0.92047 0.93147 0.93190 0.94597 0.94835 0.95282 0.95722 0.96466 0.97104 0.97649 0.97883 0.98205 0.99138 0.99571 1.00382 1.01351 1.01633 1.02120 1.02426 1.03154 1.03532 1.04424 1.04919 1.06268 1.06439 1.06983 1.07657 1.08769 1.09034 1.09967 1.10034 1.11523 1.11939 1.12809 1.13879 1.13983 1.14899 1.15727 1.17320 1.18495 1.18722 1.19247 1.20644 1.21289 1.22017 1.23061 1.23687 1.25209 1.25535 1.26117 1.27180 1.27524 1.27701 1.30072 1.31042 1.31722 1.32597 1.33190 1.34225 1.34707 1.35061 1.36715 1.36807 1.37522 1.38025 1.38581 1.39519 1.40876 1.41126 1.42472 1.43400 1.43644 1.45356 1.45639 1.46051 1.46731 1.47903 1.48739 1.50111 1.50912 1.51939 1.52188 1.53516 1.54671 1.55382 1.56297 1.56611 1.58047 1.59306 1.60387 1.61273 1.62714 1.63455 1.65093 1.65995 1.66799 1.69028 1.69608 1.70369 1.70452 1.72628 1.74640 1.75331 1.77164 1.77992 1.78535 1.80528 1.81501 1.82424 1.83954 1.86377 1.87749 1.88783 1.89629 1.92445 1.94789 1.96079 1.98887 2.00657 2.04317 2.04609 2.05006 2.06128 2.07617 2.11445 2.11952 2.12238 2.13228 2.15185 2.17748 2.18405 2.20865 2.22063 2.22931 2.26023 2.28089 2.30532 2.33218 2.33470 2.37438 2.38725 2.44632 2.52774 2.56718 2.59974 2.69999 2.71876 2.72312 2.74010 2.75168 2.75588 2.76264 2.78530 2.79385 2.80907 2.81175 2.84035 2.86270 2.87298 2.89745 2.92315 2.93874 2.95553 2.98943 3.00185 3.02271 3.03305 3.09436 3.14470 3.15337 3.16617 3.18722 3.20572 3.21328 3.24438 3.27507 3.27621 3.28113 3.28798 3.29578 3.32355 3.34822 3.35266 3.36403 3.37514 3.39881 3.40484 3.40853 3.41903 3.42380 3.43127 3.44566 3.45304 3.45612 3.46741 3.47625 3.48648 3.49338 3.50305 3.50387 3.51129 3.52100 3.53362 3.54006 3.54946 3.56618 3.57834 3.58348 3.60202 3.61345 3.61864 3.63097 3.69206 3.76496 3.78495 3.80987 3.82700 3.86699 3.88355 3.90984 3.93196 3.95336 3.98008 4.00666 4.03224 4.04156 4.05702 4.06538 4.07113 4.10993 4.13134 4.13826 4.14996 4.16288 4.17483 4.19282 4.21586 4.22631 4.23960 4.24913 4.30280 4.31818 4.33172 4.33894 4.34736 4.35215 4.37001 4.38565 4.39126 4.40062 4.41897 4.60620 4.62034 4.64403 4.64904 4.67618 4.68129 4.69328 4.70193 4.71370 4.72140 4.73223 4.75006 4.76351 4.78050 4.79949 4.81114 4.81866 4.82734 4.83704 4.84908 4.85619 4.87116 4.87491 4.88526 4.90823 4.91873 4.93916 4.95285 4.96532 4.97925 4.99745 5.00601 5.01634 5.03354 5.06374 5.07174 5.08054 5.08741 5.10060 5.12343 5.13165 5.14517 5.15876 5.17221 5.17649 5.17932 5.19591 5.20361 5.22910 5.24529 5.25172 5.25681 5.26335 5.28212 5.28712 5.29834 5.30721 5.31798 5.32397 5.33432 5.34265 5.35977 5.36361 5.37974 5.38441 5.39293 5.39847 5.40529 5.41537 5.42129 5.43517 5.44558 5.45586 5.45802 5.46588 5.49861 5.50455 5.52885 5.53785 5.54876 5.55147 5.56203 5.57181 5.57740 5.58833 5.59154 5.59709 5.60199 5.60530 5.62327 5.62806 5.64665 5.67366 5.69225 5.71441 5.73162 5.73933 5.75613 5.76358 5.76863 5.78619 5.80637 5.82926 5.85345 5.87551 5.90575 5.92182 5.94033 5.98693 6.12261 6.46821 6.49159 6.57116 6.58608 6.64141 6.65848 6.66520 6.66664 6.68289 6.69327 6.71032 6.72170 6.72408 6.73398 6.77041 6.78442 6.86608 6.87681 6.87982 6.92674 6.93848 6.96564 6.97358 6.98737 6.99409 7.00607 7.01329 7.02882 7.03470 7.04179 7.06144 7.07260 7.09580 7.10804 7.12368 7.14413 7.15367 7.16358 7.19878 7.25473 7.35080 7.39526 7.42093 7.44841 7.50277 7.67115 8.05008 8.11748 14.33721 14.35293 14.36038 14.37491 14.37872 14.39279 14.40134 14.40538 14.40971 14.41238 14.41750 14.42397 14.43002 14.44101 14.44319 14.44606 14.45595 14.46376 14.46578 14.47370 14.47867 14.48501 14.49209 14.50047 14.50666 14.51438 14.60019 14.66205 14.66961 14.67056 14.67947 14.68879 14.69078 14.70226 14.71368 14.84492 14.85764 14.99151 15.03738 15.04684 15.04771 15.05568 15.06244 15.06719 15.09006 16.06536 19.36951 19.38042 19.38899 19.39249 19.40136 19.43090 19.44070 19.46121 19.48503 19.50426 19.53056 19.53873 19.62153 19.64199 19.71534 49.97626 50.01414 50.02546 50.04189 50.05493 50.05926 50.09266 50.10664 50.18256 67.00477 67.08650 67.09977 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 H H H H H H H H H H H H H H H H H H O O O O O O O O O 1.074531 -0.517063 -0.155661 -0.461976 0.238210 0.363900 0.278640 0.553197 0.311861 0.355262 0.256440 0.399049 0.348063 0.329894 0.488043 0.268788 0.356992 0.403997 0.584959 0.582419 0.260809 0.311053 -0.929543 -0.695089 -0.595255 -0.690637 -0.696979 -0.774414 -0.747723 -0.870486 -0.631279 -0.00000 -0.5887 -1.3624 2.6564 3.0429 -71.3350 -89.3520 -72.1387 -1.6288 -8.2013 -12.4698 6.2736 -11.7435 5.4699 -1.6288 -8.2013 -12.4698 13.0933 -21.2288 25.4450 -11.0249 -14.8206 -7.6979 -29.7806 -25.1777 18.9203 17.9651 -1202.2867 -1271.3163 -960.9087 -5.5882 -156.8637 35.1094 -67.3345 -32.5874 -99.5445 -474.9161 -348.0303 -339.5041 -42.9380 27.9283 -27.7189 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES06 LAMSABHI 15-Mar-2024 0 Single Point 9-agua-BF3/ CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1013.0469742 RMSD=2.450e-09 Dipole=0.4890165,-0.2942048,-1.0523731 Quadrupole=7.6294637,-12.8395379,5.2100742,-2.7268623,-4.4678162,5.418322 PG=C01 [X(B1F3H18O9)] 0 0.7107907164 -0.8520090343 1.2571778713 0 1.9870772692 -1.4553640459 0.9877928593 0 0.2170822959 -0.3359104852 0.0385017688 0 -0.1632260096 -1.8464166197 1.7329007696 0 1.1522289717 0.0149312999 3.0301838263 0 -0.7763502381 1.1890055536 1.9664810018 0 0.2105786261 -1.3618661956 -3.5284892595 0 -0.7809351499 2.42401637 0.4337095274 0 -1.1554923539 -1.937003135 -1.294650812 0 -2.0907282798 1.1022057702 1.12267726 0 -1.2963597965 -2.3350036097 0.1788602294 0 0.9273870578 -0.8596664148 -2.2425109646 0 2.3744681181 1.2274841814 -0.4903648896 0 1.9027962867 1.4370976128 0.9631176148 0 -2.6492973055 -0.7906083071 -0.3009218671 0 -3.9814444064 0.030235164 -0.1303910187 0 -2.1502069058 0.9498323619 -1.5899589487 0 -0.9048479882 0.5401731248 -2.4128456706 0 0.7045006056 2.4783131772 -0.2665343554 0 -0.6684254939 2.2134778291 -1.1843197528 0 3.4498400033 -0.7492240587 -1.8078063909 0 2.4901903235 -0.9903265298 -0.6041355528 0 0.8453075278 0.2806918469 2.1581454432 0 -1.4800897938 1.7319114059 1.5564637764 0 -1.8145416525 -2.2033424097 -0.6307692092 0 0.048493731 -1.0143868868 -2.6457532766 0 2.1077337574 1.920199036 0.139707154 0 -3.0248670934 0.1255520732 -0.1737542844 0 -1.4326533767 1.3185217157 -2.1435606261 0 -0.2663542958 2.7621442341 -0.4071197231 0 2.5922058493 -0.5016670243 -1.4476095001