Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization acidity/ CONF26 gas EM64L-G16RevC.01 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 61 61 388 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(BF3H17O9)] C1[X(BF3H17O9)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 211.8008096 -1 1 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2589,-1.8025,.2257;1.479,-2.381,-.1804;-.6547,-2.7998,.5497;.5286,-1.0075,1.3745;-.2744,-.9271,-.8131;-.8867,-1.3889,-1.4009;-.9924,.3581,2.4404;2.1356,.6409,-1.9553;-3.1063,-.7283,-1.3354;-.9699,3.0973,-.9721;-.2298,2.7119,-1.453;3.5897,-.5745,-1.1106;3.5594,-.0186,-.3244;-.6143,3.2699,-.0718;2.9939,-1.3025,-.8929;1.2875,1.0856,-1.808;.6863,.3523,-1.5679;-1.6008,1.1027,2.4584;-2.0561,1.0391,1.5965;-3.0306,-1.6283,-1.6843;-2.9591,-2.1757,-.8986;-2.3429,.849,-.2174;-1.562,.2736,-.3148;-2.0249,1.7087,-.573;.0406,3.2323,1.5868;.8737,2.7475,1.4768;-.5516,2.5855,2.015;2.1323,1.365,.8709;1.6747,.5851,1.21;1.8125,1.4263,-.0495; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5229300/Gau-23625.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5229300/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas #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 acidity/ CONF26 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 R34 R35 1 1 1 1 2 4 5 5 5 6 7 8 8 9 9 9 10 10 10 12 12 14 16 16 18 18 19 20 22 22 25 25 26 28 28 2 3 4 5 15 29 6 17 23 20 18 12 16 20 22 23 11 14 24 13 15 25 17 30 19 27 22 21 23 24 26 27 28 29 30 1.41 1.3907 1.4229 1.4594 1.9914 1.969 0.9663 1.7691 1.8297 2.1757 0.9617 2.0749 0.9689 0.9682 2.0786 2.1049 0.9632 0.9832 1.7889 0.9633 0.9656 1.7837 0.9782 1.8666 0.9768 1.8698 1.8463 0.9602 0.9748 0.9832 0.97 0.9759 1.9654 0.9657 0.9762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 1 1 1 6 6 17 5 12 20 20 11 11 14 8 8 13 2 8 8 17 7 7 19 18 6 6 9 9 9 19 19 23 5 10 14 14 26 25 26 26 29 4 1 1 1 1 1 1 2 4 5 5 5 5 5 5 6 8 9 9 10 10 10 12 12 12 15 16 16 16 18 18 18 19 20 20 20 22 22 22 22 22 23 24 25 25 25 26 28 28 28 29 3 4 5 4 5 5 15 29 6 17 23 17 23 23 20 16 22 23 14 24 24 13 15 15 12 17 30 30 19 27 27 22 9 21 21 19 24 23 24 24 9 22 26 27 27 28 29 30 30 28 109.9574 107.3242 110.9353 109.6978 110.8501 107.9847 122.6202 119.6582 112.2045 122.6212 117.1918 115.4772 91.9108 91.3609 139.1313 145.1282 150.5097 124.0435 104.4498 104.7134 98.3564 88.4025 95.791 103.3956 163.4135 103.3663 88.8985 94.4994 103.1772 104.7504 95.9638 161.0823 85.8618 83.2686 103.945 131.5781 125.9986 91.9757 102.4187 102.7616 94.1211 161.8255 102.7332 101.4881 103.8725 159.4572 98.9943 92.106 103.0978 163.3973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 5 5 18 16 10 5 5 18 16 14 17 23 27 30 14 17 23 27 30 25 16 22 25 28 25 16 22 25 28 1 10 7 12 1 1 10 7 12 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 168.7839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.8669 190.943 168.1371 168.4212 181.5577 168.3569 184.8937 172.3318 171.4708 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 17 23 1 1 6 6 23 23 1 1 6 6 17 17 1 6 17 5 5 16 16 12 12 22 22 23 23 20 20 20 11 11 24 24 11 14 8 13 8 8 17 17 7 27 7 7 19 19 18 18 18 9 19 23 14 27 25 25 26 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 16 16 16 16 18 18 18 18 18 18 19 19 19 22 22 22 25 25 26 26 28 28 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 15 29 6 6 6 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 20 20 12 12 16 16 20 20 20 20 22 22 23 25 25 25 25 24 24 15 15 28 28 28 28 19 19 25 25 25 25 22 22 22 24 24 24 26 26 28 28 29 29 15 15 15 29 29 29 6 17 23 6 17 23 6 17 23 12 28 20 20 20 8 30 8 30 8 30 19 24 19 24 19 24 9 9 9 9 21 13 15 17 30 6 21 6 21 19 24 5 26 27 26 27 22 22 2 2 26 29 26 29 22 22 14 26 14 26 9 23 24 10 10 10 28 28 29 30 4 4 174.0637 -66.6676 51.0834 65.5615 -175.0034 -54.0938 92.7845 -51.5939 -162.7265 -29.679 -174.0574 74.8101 -149.8674 65.7542 -45.3784 19.1996 29.2011 99.5967 -113.3183 -20.8985 45.6735 -42.5863 -99.2008 172.5395 168.0198 79.7601 24.9883 130.3215 139.5829 -115.0839 -104.9828 0.3503 -109.4127 6.8345 122.385 31.0216 -73.5646 -46.4684 56.8359 -57.6056 36.7576 -22.8013 59.2055 -15.0608 66.9461 -67.6367 111.4472 13.5775 -7.7106 -113.7291 97.9126 -8.106 57.5041 -49.9135 -54.002 35.7315 163.5706 -96.1123 -93.1306 7.1864 -46.9523 59.7486 102.602 -1.1886 -1.5023 -105.2928 106.1274 30.4142 -73.1137 -120.2558 59.0424 -35.8952 -44.7457 60.6882 -56.8353 46.7806 94.1939 -0.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 401 A 388 A 604 401 1068.4473159830 30 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= 388 RedAO= T EigKep= 1.83D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 Berny optimization. local minimum Step number 27 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00127 0.00212 0.00351 0.00496 0.00761 0.00798 0.00924 0.01044 0.01214 0.01297 0.01390 0.01831 0.01952 0.02100 0.02214 0.02363 0.02740 0.02972 0.03195 0.03314 0.03669 0.03816 0.04128 0.04316 0.04499 0.04608 0.04866 0.04889 0.05252 0.05372 0.05495 0.05687 0.05730 0.06023 0.06215 0.06226 0.06368 0.06855 0.07024 0.07412 0.07474 0.07856 0.08029 0.08182 0.08678 0.09248 0.09268 0.09494 0.09656 0.10166 0.10798 0.11515 0.12065 0.12924 0.13958 0.14361 0.15011 0.15486 0.16347 0.17289 0.18942 0.20327 0.36134 0.37928 0.42237 0.44086 0.45913 0.46870 0.47628 0.48284 0.48419 0.49686 0.49947 0.50982 0.51698 0.52229 0.52533 0.52922 0.54077 0.54709 0.54995 0.55352 0.56897 -2.11630968e-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 R34 R35 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 A58 A59 A60 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.67808 2.66214 2.72146 2.75448 3.67994 3.55567 1.82954 3.34288 3.42002 4.08432 1.82860 3.89372 1.83775 1.83466 3.93993 3.97410 1.83194 1.85554 3.52977 1.83221 1.83526 3.49449 1.85577 3.55515 1.85069 3.55710 3.51761 1.82704 1.84945 1.85435 1.83858 1.85044 3.74795 1.83543 1.84902 1.92515 1.87285 1.94391 1.90343 1.93077 1.88599 2.10194 2.11770 1.93689 2.12779 1.99098 2.12607 1.61141 1.52527 2.31921 2.46792 2.58853 2.11813 1.82488 1.82973 1.73497 1.56781 1.73804 1.80343 2.83733 1.79684 1.53983 1.68719 1.78885 1.84277 1.70062 2.80444 1.53990 1.35992 1.82665 2.02196 2.47021 1.64562 1.79018 1.78789 1.64139 2.73866 1.78170 1.77604 1.80348 2.71187 1.70954 1.58563 1.79239 2.81182 2.92229 3.10768 3.26088 2.91865 2.93955 3.17463 2.91064 3.28992 3.00709 2.95142 3.02934 -1.18246 0.87838 1.03134 3.11670 -1.06673 1.70839 -0.99117 -2.78329 -0.43935 -3.13891 1.35215 -2.52189 1.06174 -0.73039 0.40514 0.71820 1.40239 -2.18073 -0.63832 0.92716 -0.60635 -1.75577 2.99391 2.94670 1.41320 0.37741 2.22775 2.34237 -2.09047 -1.81430 0.03604 -1.66566 0.32819 2.45324 0.76324 -1.07633 -0.84854 0.95773 -1.02136 0.66178 -0.29374 1.05057 -0.24304 1.10127 -1.45324 1.74224 0.11021 -0.07221 -1.90965 1.77418 -0.06326 0.87037 -1.01294 -0.96079 0.64690 2.79341 -1.75590 -1.69769 0.03618 -0.78286 1.09936 1.72508 -0.07237 -0.08674 -1.88419 1.84525 0.48044 -1.33068 -2.07587 1.11540 -0.58336 -0.78212 1.05681 -1.00832 0.78840 1.59877 -0.01886 -0.00004 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00041 0.00002 -0.00008 0.00005 0.00003 0.00019 0.00002 -0.00035 0.00025 0.00006 0.00042 -0.00010 0.00005 -0.00037 -0.00042 0.00009 0.00013 -0.00012 0.00001 0.00001 -0.00006 0.00036 0.00009 0.00012 -0.00036 0.00001 -0.00005 0.00010 -0.00003 -0.00002 0.00007 0.00022 0.00016 -0.00029 -0.00006 -0.00018 -0.00034 -0.00003 -0.00062 0.00008 0.00006 0.00049 0.00041 0.00053 0.00033 0.00021 0.00022 -0.00119 -0.00018 -0.00061 -0.00109 -0.00007 -0.00050 -0.00108 -0.00006 -0.00049 -0.00168 -0.00039 0.00033 -0.00065 -0.00004 -0.00049 -0.00019 0.00074 0.00104 -0.00011 0.00019 0.00035 0.00019 0.00057 0.00041 0.00036 0.00020 0.00025 0.00037 0.00018 0.00084 0.00062 -0.00035 -0.00033 0.00022 0.00040 -0.00214 -0.00268 -0.00107 -0.00162 0.00218 0.00146 0.00117 -0.00043 -0.00041 0.00005 0.00007 0.00102 0.00095 0.00147 0.00141 0.00021 0.00027 0.00020 0.00026 0.00079 0.00121 -0.00022 -0.00028 -0.00031 -0.00038 -0.00115 -0.00076 -0.00069 -0.00061 -0.00128 -0.00127 0.00016 -0.00019 0.00017 0.00015 0.00003 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0.00001 -0.00043 0.00035 0.00007 0.00048 -0.00018 -0.00008 -0.00066 -0.00061 0.00008 0.00035 -0.00044 -0.00010 0.00011 -0.00007 0.00033 -0.00008 0.00024 -0.00031 -0.00001 -0.00010 0.00014 -0.00008 -0.00001 0.00012 0.00019 0.00021 -0.00012 -0.00012 -0.00022 -0.00037 -0.00015 -0.00062 0.00003 0.00005 0.00062 0.00058 0.00067 0.00046 0.00038 0.00035 -0.00148 -0.00018 -0.00079 -0.00140 -0.00010 -0.00070 -0.00136 -0.00006 -0.00067 -0.00228 -0.00042 0.00041 -0.00080 0.00002 -0.00066 -0.00028 0.00086 0.00124 -0.00024 0.00014 0.00055 0.00050 0.00078 0.00073 0.00042 0.00037 0.00018 0.00032 -0.00002 0.00093 0.00064 -0.00040 -0.00037 0.00020 0.00046 -0.00260 -0.00342 -0.00132 -0.00214 0.00271 0.00191 0.00151 -0.00053 -0.00052 0.00009 0.00010 0.00136 0.00126 0.00194 0.00189 0.00032 0.00041 0.00028 0.00038 0.00126 0.00173 -0.00038 -0.00056 -0.00048 -0.00066 -0.00171 -0.00130 -0.00121 -0.00085 -0.00160 -0.00150 0.00026 0.00000 0.00015 0.00013 -0.00008 -0.00003 2.67809 2.66220 2.72136 2.75451 3.68030 3.55655 1.82952 3.34317 3.42003 4.08760 1.82859 3.89322 1.83774 1.83464 3.93985 3.97347 1.83192 1.85555 3.53000 1.83221 1.83525 3.49433 1.85574 3.55492 1.85068 3.55756 3.51767 1.82703 1.84945 1.85433 1.83858 1.85040 3.74808 1.83540 1.84904 1.92506 1.87291 1.94396 1.90340 1.93075 1.88601 2.10173 2.11784 1.93671 2.12776 1.99112 2.12574 1.61202 1.52566 2.31772 2.46857 2.58911 2.11873 1.82482 1.83027 1.73507 1.56772 1.73813 1.80348 2.83757 1.79684 1.53940 1.68754 1.78893 1.84325 1.70044 2.80436 1.53924 1.35931 1.82674 2.02231 2.46977 1.64552 1.79030 1.78782 1.64172 2.73858 1.78194 1.77573 1.80347 2.71178 1.70969 1.58556 1.79237 2.81195 2.92247 3.10789 3.26076 2.91854 2.93932 3.17426 2.91049 3.28929 3.00712 2.95147 3.02996 -1.18187 0.87906 1.03180 3.11709 -1.06638 1.70691 -0.99135 -2.78408 -0.44075 -3.13901 1.35145 -2.52325 1.06168 -0.73105 0.40286 0.71778 1.40280 -2.18153 -0.63830 0.92650 -0.60663 -1.75491 2.99514 2.94647 1.41333 0.37796 2.22826 2.34315 -2.08975 -1.81388 0.03641 -1.66549 0.32851 2.45322 0.76417 -1.07569 -0.84894 0.95736 -1.02116 0.66223 -0.29633 1.04716 -0.24436 1.09913 -1.45053 1.74415 0.11171 -0.07274 -1.91017 1.77427 -0.06316 0.87173 -1.01168 -0.95885 0.64878 2.79373 -1.75549 -1.69741 0.03655 -0.78160 1.10109 1.72470 -0.07293 -0.08722 -1.88485 1.84354 0.47915 -1.33189 -2.07673 1.11380 -0.58486 -0.78186 1.05681 -1.00818 0.78853 1.59869 -0.01889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.001778 0.000418 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.714122e-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 R34 R35 1 1 1 1 2 4 5 5 5 6 7 8 8 9 9 9 10 10 10 12 12 14 16 16 18 18 19 20 22 22 25 25 26 28 28 2 3 4 5 15 29 6 17 23 20 18 12 16 20 22 23 11 14 24 13 15 25 17 30 19 27 22 21 23 24 26 27 28 29 30 1.4172 1.4087 1.4401 1.4576 1.9473 1.8816 0.9682 1.769 1.8098 2.1613 0.9677 2.0605 0.9725 0.9709 2.0849 2.103 0.9694 0.9819 1.8679 0.9696 0.9712 1.8492 0.982 1.8813 0.9793 1.8823 1.8614 0.9668 0.9787 0.9813 0.9729 0.9792 1.9833 0.9713 0.9785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 1 1 1 6 6 17 5 12 20 20 11 11 14 8 8 13 2 8 8 17 7 7 19 18 6 6 9 9 9 19 19 23 5 10 14 14 26 25 26 26 29 4 1 1 1 1 1 1 2 4 5 5 5 5 5 5 6 8 9 9 10 10 10 12 12 12 15 16 16 16 18 18 18 19 20 20 20 22 22 22 22 22 23 24 25 25 25 26 28 28 28 29 3 4 5 4 5 5 15 29 6 17 23 17 23 23 20 16 22 23 14 24 24 13 15 15 12 17 30 30 19 27 27 22 9 21 21 19 24 23 24 24 9 22 26 27 27 28 29 30 30 28 110.3029 107.3063 111.3777 109.0584 110.6249 108.0594 120.4323 121.3352 110.9754 121.9136 114.0745 121.8151 92.3273 87.3915 132.8809 141.4012 148.3119 121.3599 104.558 104.8357 99.4062 89.8287 99.5822 103.3292 162.567 102.9513 88.2257 96.6691 102.4938 105.5831 97.4385 160.6827 88.2297 77.9175 104.6596 115.8498 141.5326 94.2872 102.57 102.4386 94.0448 156.9137 102.0839 101.7596 103.3317 155.3788 97.9497 90.8502 102.6961 161.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 A54 A55 A56 A57 A58 A59 10 5 5 18 16 10 5 5 18 14 17 23 27 30 14 17 23 27 25 16 22 25 28 25 16 22 25 1 10 7 12 1 1 10 7 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 167.4346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.0568 186.8344 167.2264 168.4235 181.8927 166.7672 188.4985 172.2936 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 17 23 1 1 6 6 23 23 1 1 6 6 17 17 1 6 17 5 5 16 16 12 12 22 22 23 23 20 20 20 11 11 24 24 11 14 8 13 8 8 17 17 7 27 7 7 19 19 18 18 18 9 19 23 14 27 25 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 16 16 16 16 18 18 18 18 18 18 19 19 19 22 22 22 25 25 26 26 28 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 15 29 6 6 6 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 20 20 12 12 16 16 20 20 20 20 22 22 23 25 25 25 25 24 24 15 15 28 28 28 28 19 19 25 25 25 25 22 22 22 24 24 24 26 26 28 28 29 15 15 15 29 29 29 6 17 23 6 17 23 6 17 23 12 28 20 20 20 8 30 8 30 8 30 19 24 19 24 19 24 9 9 9 9 21 13 15 17 30 6 21 6 21 19 24 5 26 27 26 27 22 22 2 2 26 29 26 29 22 22 14 26 14 26 9 23 24 10 10 10 28 28 29 30 4 173.5682 -67.7497 50.3277 59.0916 178.574 -61.1191 97.8835 -56.7898 -159.471 -25.173 -179.8464 77.4725 -144.4935 60.8332 -41.848 23.2129 41.1498 80.3513 -124.9464 -36.5731 53.1223 -34.7412 -100.5982 171.5382 168.8337 80.9701 21.624 127.6409 134.2079 -119.7752 -103.952 2.065 -95.4356 18.804 140.5605 43.7304 -61.6691 -48.6176 54.874 -58.5194 37.9171 -16.83 60.1935 -13.9253 63.0982 -83.2643 99.8231 6.3145 -4.1372 -109.4149 101.6533 -3.6244 49.8685 -58.0372 -55.0493 37.0644 160.0508 -100.6059 -97.2705 2.0728 -44.8547 62.9888 98.84 -4.1465 -4.9697 -107.9562 105.7249 27.5273 -76.2422 -118.9388 63.9077 -33.4241 -44.8122 60.5506 -57.7726 45.172 91.6028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0340969010 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2589,-1.8025,.2257;1.479,-2.381,-.1804;-.6547,-2.7998,.5497;.5286,-1.0075,1.3745;-.2744,-.9271,-.8131;-.8867,-1.3889,-1.4009;-.9924,.3581,2.4404;2.1356,.6409,-1.9553;-3.1063,-.7283,-1.3354;-.9699,3.0973,-.9721;-.2298,2.7119,-1.453;3.5897,-.5745,-1.1106;3.5594,-.0186,-.3244;-.6143,3.2699,-.0718;2.9939,-1.3025,-.8929;1.2875,1.0856,-1.808;.6863,.3523,-1.5679;-1.6008,1.1027,2.4584;-2.0561,1.0391,1.5965;-3.0306,-1.6283,-1.6842;-2.9591,-2.1757,-.8987;-2.3429,.849,-.2174;-1.562,.2736,-.3148;-2.0249,1.7087,-.573;.0406,3.2323,1.5868;.8736,2.7475,1.4768;-.5516,2.5855,2.015;2.1323,1.365,.8709;1.6747,.5851,1.21;1.8125,1.4263,-.0495; 0.000000 1.410019 0.000000 1.390740 2.293676 0.000000 1.422921 2.282050 2.300627 0.000000 1.459366 2.363984 2.347056 2.331692 0.000000 2.032065 2.840842 2.418547 3.138713 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6.48654 6.52146 6.55854 6.56601 6.59588 6.74169 6.75212 14.69143 49.98134 49.99776 50.02032 50.02370 50.03401 50.04306 50.05647 50.06947 50.07741 66.95887 66.96957 66.97604 1-A. -1.2358 0.0163 -0.0558 1.2372 -125.6771 -111.3279 -102.4003 -1.3023 -0.8987 0.8564 -12.5420 1.8072 10.7348 -1.3023 -0.8987 0.8564 -61.3371 9.3208 13.2455 16.0681 16.0482 -9.5205 -21.2460 -17.7137 31.0283 3.1843 -2353.6414 -2045.1471 -930.8800 21.9333 4.2675 -64.5734 75.5806 -27.1247 -10.2717 -719.2607 -574.8345 -528.0381 -5.9698 -93.0470 0.6813 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 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0.968151 0.000000 3.159185 4.306626 3.510082 2.039222 3.536544 4.156798 0.000000 3.780642 3.629351 5.123416 4.007918 3.095172 3.763710 5.269484 0.000000 3.635525 4.888316 3.356960 4.219173 2.869656 2.341851 4.138298 5.617163 0.000000 5.106586 5.976396 6.047858 4.767290 4.093546 4.579218 4.372433 3.903503 4.680162 0.000000 4.728543 5.417320 5.807851 4.521357 3.671751 4.214390 4.552853 2.981606 4.787448 0.969420 0.000000 3.718184 2.888605 5.028808 3.892273 3.803666 4.533196 5.616493 2.060467 6.661615 5.634642 4.804077 0.000000 3.730654 3.109733 5.082967 3.535624 3.926645 4.779554 5.090168 2.274563 6.718291 5.320977 4.568687 0.969566 0.000000 5.097609 5.966304 6.066451 4.487635 4.326333 4.947985 3.888539 4.113531 5.071965 0.981909 1.543519 5.598762 5.126566 0.000000 2.931938 1.947343 4.164067 3.313811 3.219496 3.898033 5.206913 2.419695 6.081179 5.758284 4.989984 0.971180 1.522308 5.744250 0.000000 3.656875 3.873485 4.943500 3.794598 2.735739 3.399451 4.742912 0.972493 4.951687 2.966780 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5.703966 5.509250 3.623917 4.601649 5.335893 2.336268 5.119106 5.314979 3.115900 3.518701 5.910024 5.221294 2.261968 5.876794 4.452999 4.416619 1.882336 2.231506 6.046520 5.847504 3.420160 3.531386 3.191553 0.979210 1.531280 0.000000 3.691602 3.859068 4.980052 2.818119 3.783932 4.747565 3.542341 2.908108 6.041917 3.945612 3.493722 2.990830 2.162843 3.440568 3.198834 2.835219 3.059010 3.982009 4.206523 6.422931 6.131184 4.627809 4.035260 4.445301 2.896311 1.983330 3.134787 0.000000 2.903908 3.201011 4.113507 1.881580 3.254489 4.214706 2.805995 3.218595 5.468950 4.187742 3.816831 3.121755 2.397640 3.714647 3.027325 3.101256 3.010168 3.415755 3.682519 5.791755 5.395602 4.239974 3.589732 4.262747 3.112327 2.325898 3.040362 0.971268 0.000000 3.552002 3.786922 4.897562 2.986564 3.281042 4.205561 3.764206 2.090877 5.559231 3.257150 2.659109 2.783513 2.186010 2.951952 3.032014 1.881307 2.220995 4.123218 4.118057 5.956458 5.796141 4.145051 3.526649 3.864160 2.978277 2.224539 3.277636 0.978461 1.522657 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7424,-.2806,.4874;-2.2757,-1.5923,.4284;-2.731,.6305,.9084;-.6745,-.2954,1.4535;-1.1844,.1243,-.7968;-1.8155,.6645,-1.2941;.5156,1.2287,2.101;.4763,-2.271,-1.8383;-1.422,2.9662,-1.1165;2.744,.9005,-1.6466;2.3105,.0783,-1.9219;-.4682,-3.6053,-.5841;.2041,-3.4389,.0944;3.1028,.7035,-.7541;-1.2162,-3.0561,-.2976;.8485,-1.3726,-1.8509;.0803,-.8127,-1.6041;1.2115,1.8875,1.9668;.9962,2.2458,1.0811;-2.366,2.752,-1.1913;-2.6149,2.4336,-.313;.5184,2.3166,-.7165;.0063,1.483,-.689;1.3451,2.042,-1.1682;3.3833,.3145,1.0318;2.968,-.5613,1.1172;2.7424,.9118,1.4693;1.5473,-1.9176,.8422;.8139,-1.4283,1.2496;1.4732,-1.6698,-.1015; 0.4965455 0.4387517 0.3313942 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 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= 388 RedAO= T EigKep= 1.70D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 -4.86195174e-01 6.39537087e-03 -2.19679261e-02 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 5 9 9 9 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 8 1 1 8 1 1 8 1 1 -0.000833767 0.001838097 -0.002658327 0.008344821 -0.002459133 -0.003585339 -0.006839002 -0.006418361 0.001473686 0.000419484 0.008097976 0.005981071 -0.001902282 0.004881143 -0.001834902 -0.000324245 -0.001904432 -0.000726725 0.003194817 -0.004746139 0.000005415 0.002443792 -0.001281445 -0.001730587 -0.000430331 0.004575181 0.001886894 -0.002928961 0.001021130 -0.000336854 0.003981067 -0.001710837 -0.002751589 0.001047036 0.002350858 -0.004129270 0.000523763 0.002607049 0.004020164 0.001076422 0.001335079 0.001268040 -0.003538743 -0.004960262 0.001598765 -0.000430633 0.005219930 0.001049181 -0.002486575 -0.003682295 0.000860585 -0.000506603 0.003770779 0.002193191 -0.001976046 -0.000886105 -0.002483393 0.001144189 -0.000858815 -0.003490894 0.000349429 -0.002878015 0.003324355 -0.003702449 -0.000639181 0.000059828 0.003861004 -0.002645450 -0.000801353 -0.000472069 0.000829188 -0.000613288 -0.001438176 0.003630879 -0.000846243 0.003585264 -0.001861379 0.000264087 -0.001132976 -0.001623336 0.002232154 0.002158416 0.002846731 0.000520698 -0.002317770 -0.004763318 0.001911092 -0.000868877 0.000314483 -0.002660440 0.008344821 0.002918135 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1012.49863026777 -1012.49863172763 -0.000001459858 -1012.49863170954 0.000000018085 -1012.49863175674 -0.000000047200 -1012.49863175755 -0.000000000801 -1012.49863175760 -0.000000000055 -1012.49863175762 -0.000000000015 -1012.49863176 7 1.009390186535e+03 -4.578641793043e+03 1.475690251885e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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) PT21245.700S Tue Aug 1 18:36:49 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.072812 -0.420619 -0.439096 -0.487076 -1.055488 0.366669 0.276773 0.368759 0.324217 -0.724729 0.320350 -0.628227 0.294924 0.407276 0.315375 -0.778831 0.400231 -0.650882 0.368958 -0.542816 0.255571 -0.847146 0.417137 0.427491 -0.746494 0.356418 0.379919 -0.652967 0.285279 0.336211 -1.00000 -24.54311 -24.53381 -24.53303 -19.02359 -19.02261 -19.02129 -19.02063 -19.02061 -19.01276 -19.00915 -19.00600 -19.00301 -6.75072 -1.09072 -1.04969 -1.04531 -0.92578 -0.91845 -0.90977 -0.90820 -0.90655 -0.90088 -0.89634 -0.89391 -0.88236 -0.47371 -0.44320 -0.43712 -0.43033 -0.42819 -0.41920 -0.41858 -0.41634 -0.41078 -0.40790 -0.39183 -0.38991 -0.33987 -0.32275 -0.31512 -0.31205 -0.30605 -0.30313 -0.29798 -0.29309 -0.28995 -0.28788 -0.27874 -0.27398 -0.27146 -0.26096 -0.25066 -0.22976 -0.22556 -0.21798 -0.21518 -0.21112 -0.21068 -0.20478 -0.20419 -0.19452 0.09264 0.11688 0.12550 0.12937 0.16668 0.17237 0.17698 0.18325 0.19031 0.21761 0.22139 0.22243 0.22690 0.22977 0.23268 0.23634 0.24774 0.25938 0.26416 0.26853 0.27405 0.27868 0.28534 0.29128 0.29167 0.29361 0.29995 0.30740 0.31045 0.31355 0.31554 0.32020 0.32244 0.32649 0.33260 0.33872 0.34298 0.34555 0.35646 0.35810 0.36317 0.37120 0.37574 0.38044 0.38175 0.38538 0.39263 0.39750 0.41012 0.41638 0.41911 0.42339 0.43414 0.44188 0.45425 0.46931 0.47343 0.48966 0.49618 0.50434 0.51210 0.52469 0.53452 0.54265 0.55322 0.56592 0.57546 0.59343 0.60008 0.60463 0.61180 0.61630 0.62810 0.64036 0.64606 0.64938 0.65304 0.65896 0.67639 0.67950 0.68917 0.70310 0.71721 0.72616 0.72784 0.73862 0.75121 0.75630 0.76199 0.77652 0.78302 0.80403 0.81870 0.88690 1.04257 1.05478 1.06345 1.07293 1.08156 1.08774 1.09667 1.09843 1.10045 1.10878 1.11288 1.12255 1.13386 1.13727 1.13953 1.14416 1.14519 1.16058 1.16453 1.17955 1.19065 1.20138 1.20491 1.22932 1.23094 1.25009 1.25806 1.29991 1.30363 1.35028 1.35762 1.37139 1.38272 1.39015 1.39849 1.41402 1.42043 1.43071 1.44719 1.45144 1.45859 1.47448 1.47791 1.48811 1.48992 1.50346 1.50895 1.51899 1.53348 1.53745 1.53885 1.54485 1.55127 1.56579 1.57392 1.57930 1.58630 1.59915 1.61293 1.61903 1.63189 1.63809 1.64931 1.66546 1.67379 1.69442 1.69804 1.70439 1.73626 1.75235 1.75268 1.77798 1.80294 1.81917 1.82754 1.83070 1.84945 1.86251 1.86635 1.88124 1.91162 1.92105 1.94244 1.98836 2.12204 2.16570 2.18374 2.20131 2.21423 2.23800 2.24771 2.27274 2.29083 2.30689 2.31573 2.33360 2.35368 2.36115 2.37185 2.38746 2.40872 2.43419 2.46156 2.48540 2.50454 2.53228 2.61935 2.65716 2.66133 2.71669 2.73850 2.75180 2.75676 2.76479 2.80483 2.81728 2.82882 2.85833 2.86540 2.86800 2.89748 2.90168 2.94381 2.95695 3.15249 3.20070 3.20621 3.21038 3.21693 3.22663 3.23534 3.24172 3.24857 3.25313 3.26031 3.26298 3.26746 3.27800 3.28295 3.30336 3.30910 3.32152 3.33592 3.43118 3.43966 3.44177 3.45359 3.46699 3.47693 3.48377 3.49407 3.64042 3.76351 3.79218 3.82037 3.82876 3.84053 3.86274 3.89105 3.89965 3.91373 3.92164 3.93098 3.94312 3.95079 3.96625 3.98229 3.99460 4.00593 4.01424 4.02228 4.03262 4.03626 4.04138 4.06266 4.07779 4.09512 4.11553 4.20556 4.33244 4.34286 4.46890 4.75610 4.77230 5.10842 5.12506 5.14282 5.14773 5.15852 5.18427 5.22080 5.23430 5.27416 5.42113 5.45501 5.46606 5.47399 5.50308 5.51900 5.56461 5.56968 5.62403 5.67649 5.72983 5.73243 5.76412 5.77358 5.79616 5.80327 5.82410 5.85532 6.43859 6.44976 6.49533 6.51779 6.55868 6.56892 6.62271 6.74861 6.76385 14.66119 49.98769 50.00058 50.02427 50.03166 50.03730 50.04166 50.04985 50.06026 50.07467 66.94954 66.95967 66.97174 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.106290 -0.394144 -0.454644 -0.501760 -1.092009 0.380462 0.279074 0.362540 0.324511 -0.717607 0.332039 -0.636196 0.302470 0.393500 0.311861 -0.767383 0.391422 -0.642285 0.363514 -0.553331 0.269171 -0.824673 0.419076 0.398520 -0.725528 0.338399 0.367312 -0.662687 0.295060 0.337025 -1.00000 -5.23591052e-01 -4.22594490e-01 -5.77712275e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3308 -1.0741 -0.1468 1.7165 -123.9179 -115.4924 -100.3029 -2.7060 -1.0736 0.3892 -10.6802 -2.2546 12.9348 -2.7060 -1.0736 0.3892 -54.8182 22.6983 10.3509 17.6560 -29.0885 -2.8356 -21.8913 -21.8835 19.9881 -11.3822 -2336.0119 -2090.5117 -860.2628 -3.2355 -37.5790 20.9480 -23.2472 -4.9076 -23.1735 -690.5141 -556.1424 -489.8353 61.0162 -70.9542 -6.5822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1012.4986318 2.636E-9 1.852E-5 -1.3492461,-7.2168908,8.5661369,1.2113468,0.8923452,-4.2466909 C01 [X(B1F3H17O9)] 0.368632 -0.5297477 -0.1988694 0.000051528 -0.000041097 0.000019237 -0.000028103 0.000025883 -0.000002375 -0.000009043 0.000000912 -0.000002396 -0.000004318 -0.000016108 -0.000003680 -0.000022979 0.000054280 -0.000017620 0.000025826 -0.000009583 -0.000015231 -0.000007287 -0.000004857 0.000002211 -0.000003345 0.000020249 0.000017812 0.000060735 -0.000008527 -0.000035892 -0.000004211 -0.000017273 0.000005101 0.000006780 0.000008108 0.000004589 -0.000016214 0.000007054 0.000000114 0.000007753 -0.000005318 -0.000002081 -0.000006328 0.000002550 -0.000009863 0.000008377 -0.000019126 0.000012611 -0.000001675 -0.000011862 0.000014696 -0.000017231 -0.000013030 -0.000021625 -0.000000576 -0.000028941 -0.000007034 -0.000002000 0.000003615 0.000021519 -0.000060135 -0.000016114 0.000029555 0.000002620 0.000000448 -0.000008794 0.000008901 0.000017137 0.000010739 0.000006141 0.000012576 0.000017010 -0.000022240 0.000015971 -0.000023579 0.000003851 -0.000009179 -0.000016506 -0.000006120 0.000004350 0.000023998 0.000009566 0.000018217 -0.000001309 0.000001027 -0.000013989 0.000005192 0.000009111 0.000012590 -0.000004198 0.000009591 0.000011064 -0.000012201 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1759,-1.7421,.1194;1.4257,-2.3414,-.1761;-.7756,-2.7297,.4418;.3706,-.8862,1.2611;-.2936,-.9187,-.9879;-.9292,-1.4028,-1.5346;-.9797,.2556,2.2767;2.1326,.7468,-1.947;-3.1626,-.8963,-1.045;-.7998,3.1434,-1.0015;-.0466,2.717,-1.4381;3.4879,-.5121,-1.0393;3.4426,.025,-.2333;-.4925,3.3074,-.0834;2.9041,-1.2626,-.8414;1.2724,1.1742,-1.795;.6727,.4125,-1.6386;-1.5851,1.0074,2.3452;-2.0394,.9933,1.4777;-3.0387,-1.82,-1.3171;-2.6649,-2.2561,-.5394;-2.3137,.8805,-.36;-1.5285,.3175,-.5167;-2.0104,1.7588,-.6755;.0793,3.2079,1.6723;.9198,2.7256,1.5857;-.5294,2.5361,2.0427;2.1174,1.297,.9086;1.6052,.5331,1.2209;1.7798,1.4249,-.0009; Gaussian 16 GINC-CIBELES2-173 LAMSABHI Optimization acidity/ CONF26 gas EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1759,-1.7421,.1194;1.4257,-2.3414,-.1761;-.7756,-2.7297,.4418;.3706,-.8862,1.2611;-.2936,-.9187,-.9879;-.9292,-1.4028,-1.5346;-.9797,.2556,2.2767;2.1326,.7468,-1.947;-3.1626,-.8963,-1.045;-.7998,3.1434,-1.0015;-.0466,2.717,-1.4381;3.4879,-.5121,-1.0393;3.4426,.025,-.2333;-.4925,3.3074,-.0834;2.9041,-1.2626,-.8414;1.2724,1.1742,-1.795;.6727,.4125,-1.6386;-1.5851,1.0074,2.3452;-2.0394,.9933,1.4777;-3.0387,-1.82,-1.3171;-2.6649,-2.2561,-.5394;-2.3137,.8805,-.36;-1.5285,.3175,-.5167;-2.0104,1.7588,-.6755;.0793,3.2079,1.6723;.9198,2.7256,1.5857;-.5294,2.5361,2.0427;2.1174,1.297,.9086;1.6052,.5331,1.2209;1.7798,1.4249,-.0009; Optimization acidity/ CONF26 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/gas/CONF26/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 R34 R35 1 1 1 1 2 4 5 5 5 6 7 8 8 9 9 9 10 10 10 12 12 14 16 16 18 18 19 20 22 22 25 25 26 28 28 2 3 4 5 15 29 6 17 23 20 18 12 16 20 22 23 11 14 24 13 15 25 17 30 19 27 22 21 23 24 26 27 28 29 30 1.4172 1.4087 1.4401 1.4576 1.9473 1.8816 0.9682 1.769 1.8098 2.1613 0.9677 2.0605 0.9725 0.9709 2.0849 2.103 0.9694 0.9819 1.8679 0.9696 0.9712 1.8492 0.982 1.8813 0.9793 1.8823 1.8614 0.9668 0.9787 0.9813 0.9729 0.9792 1.9833 0.9713 0.9785 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A46 A47 A48 A49 A50 2 2 2 3 3 4 1 1 1 1 1 6 6 17 5 12 20 20 11 11 14 8 8 13 2 8 8 17 7 7 19 18 6 6 9 9 9 19 19 23 5 10 14 14 26 25 26 26 29 4 1 1 1 1 1 1 2 4 5 5 5 5 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 10 5 5 18 16 10 5 5 18 16 14 17 23 27 30 14 17 23 27 30 25 16 22 25 28 25 16 22 25 28 1 10 7 12 1 1 10 7 12 1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.4346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0568 186.8344 167.2264 168.4235 181.8927 166.7672 188.4985 172.2936 169.1038 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 4 5 2 3 5 2 2 2 3 3 3 4 4 4 1 1 1 17 23 1 1 6 6 23 23 1 1 6 6 17 17 1 6 17 5 5 16 16 12 12 22 22 23 23 20 20 20 11 11 24 24 11 14 8 13 8 8 17 17 7 27 7 7 19 19 18 18 18 9 19 23 14 27 25 25 26 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 8 8 8 8 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 16 16 16 16 18 18 18 18 18 18 19 19 19 22 22 22 25 25 26 26 28 28 2 2 2 4 4 4 5 5 5 5 5 5 5 5 5 15 29 6 6 6 16 16 16 16 16 16 22 22 22 22 22 22 23 23 23 20 20 12 12 16 16 20 20 20 20 22 22 23 25 25 25 25 24 24 15 15 28 28 28 28 19 19 25 25 25 25 22 22 22 24 24 24 26 26 28 28 29 29 15 15 15 29 29 29 6 17 23 6 17 23 6 17 23 12 28 20 20 20 8 30 8 30 8 30 19 24 19 24 19 24 9 9 9 9 21 13 15 17 30 6 21 6 21 19 24 5 26 27 26 27 22 22 2 2 26 29 26 29 22 22 14 26 14 26 9 23 24 10 10 10 28 28 29 30 4 4 173.5682 -67.7497 50.3277 59.0916 178.574 -61.1191 97.8835 -56.7898 -159.471 -25.173 -179.8464 77.4725 -144.4935 60.8332 -41.848 23.2129 41.1498 80.3513 -124.9464 -36.5731 53.1223 -34.7412 -100.5982 171.5382 168.8337 80.9701 21.624 127.6409 134.2079 -119.7752 -103.952 2.065 -95.4356 18.804 140.5605 43.7304 -61.6691 -48.6176 54.874 -58.5194 37.9171 -16.83 60.1935 -13.9253 63.0982 -83.2643 99.8231 6.3145 -4.1372 -109.4149 101.6533 -3.6244 49.8685 -58.0372 -55.0493 37.0644 160.0508 -100.6059 -97.2705 2.0728 -44.8547 62.9888 98.84 -4.1465 -4.9697 -107.9562 105.7249 27.5273 -76.2422 -118.9388 63.9077 -33.4241 -44.8122 60.5506 -57.7726 45.172 91.6028 -1.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00042 0.00057 0.00062 0.00080 0.00106 0.00117 0.00123 0.00176 0.00219 0.00224 0.00262 0.00282 0.00302 0.00373 0.00460 0.00483 0.00502 0.00544 0.00576 0.00702 0.00767 0.00778 0.00865 0.00914 0.00974 0.01036 0.01165 0.01195 0.01236 0.01301 0.01346 0.01415 0.01459 0.01518 0.01671 0.01684 0.01724 0.01782 0.02014 0.02082 0.02336 0.02453 0.02588 0.02731 0.03015 0.03211 0.03735 0.03955 0.04474 0.04925 0.05105 0.05571 0.06139 0.06334 0.06963 0.07258 0.08907 0.09320 0.09607 0.10350 0.10713 0.11106 0.12436 0.21068 0.23884 0.25724 0.37094 0.38347 0.41498 0.42801 0.43602 0.44419 0.44961 0.45720 0.46791 0.47535 0.48821 0.48972 0.49442 0.49770 0.50275 0.50456 0.51580 0.51799 Angle between quadratic step and forces= 65.98 degrees. 1 2 3 0.00134087 0.00000721 0.00000000 0.00000744 0.00000331 0.00000331 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 R34 R35 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 A58 A59 A60 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.67808 2.66214 2.72146 2.75448 3.67994 3.55567 1.82954 3.34288 3.42002 4.08432 1.82860 3.89372 1.83775 1.83466 3.93993 3.97410 1.83194 1.85554 3.52977 1.83221 1.83526 3.49449 1.85577 3.55515 1.85069 3.55710 3.51761 1.82704 1.84945 1.85435 1.83858 1.85044 3.74795 1.83543 1.84902 1.92515 1.87285 1.94391 1.90343 1.93077 1.88599 2.10194 2.11770 1.93689 2.12779 1.99098 2.12607 1.61141 1.52527 2.31921 2.46792 2.58853 2.11813 1.82488 1.82973 1.73497 1.56781 1.73804 1.80343 2.83733 1.79684 1.53983 1.68719 1.78885 1.84277 1.70062 2.80444 1.53990 1.35992 1.82665 2.02196 2.47021 1.64562 1.79018 1.78789 1.64139 2.73866 1.78170 1.77604 1.80348 2.71187 1.70954 1.58563 1.79239 2.81182 2.92229 3.10768 3.26088 2.91865 2.93955 3.17463 2.91064 3.28992 3.00709 2.95142 3.02934 -1.18246 0.87838 1.03134 3.11670 -1.06673 1.70839 -0.99117 -2.78329 -0.43935 -3.13891 1.35215 -2.52189 1.06174 -0.73039 0.40514 0.71820 1.40239 -2.18073 -0.63832 0.92716 -0.60635 -1.75577 2.99391 2.94670 1.41320 0.37741 2.22775 2.34237 -2.09047 -1.81430 0.03604 -1.66566 0.32819 2.45324 0.76324 -1.07633 -0.84854 0.95773 -1.02136 0.66178 -0.29374 1.05057 -0.24304 1.10127 -1.45324 1.74224 0.11021 -0.07221 -1.90965 1.77418 -0.06326 0.87037 -1.01294 -0.96079 0.64690 2.79341 -1.75590 -1.69769 0.03618 -0.78286 1.09936 1.72508 -0.07237 -0.08674 -1.88419 1.84525 0.48044 -1.33068 -2.07587 1.11540 -0.58336 -0.78212 1.05681 -1.00832 0.78840 1.59877 -0.01886 -0.00004 0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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-0.00112 0.00518 0.00566 -0.00034 0.00015 0.00039 0.00196 0.00212 0.00369 0.00021 0.00178 0.00049 0.00233 0.00045 0.00139 0.00024 -0.00108 -0.00084 0.00058 0.00139 -0.00632 -0.01119 -0.00325 -0.00812 0.00637 0.00524 0.00328 0.00053 0.00013 0.00148 0.00108 0.00060 0.00070 0.00657 0.00701 0.00091 0.00026 0.00087 0.00022 0.00029 0.00073 -0.00131 -0.00279 -0.00141 -0.00289 -0.00138 -0.00069 -0.00073 -0.00016 -0.00117 -0.00082 0.00053 0.00152 -0.00024 -0.00039 0.00139 0.00227 -0.00014 -0.00007 -0.00040 0.00045 -0.00122 0.00178 -0.00020 -0.00027 -0.00046 0.01379 -0.00002 -0.00060 -0.00001 -0.00005 -0.00051 -0.00101 -0.00001 -0.00007 0.00103 -0.00003 0.00001 0.00058 0.00000 -0.00010 -0.00008 0.00141 0.00126 -0.00002 -0.00001 -0.00006 -0.00006 -0.00007 0.00153 -0.00007 0.00002 -0.00007 0.00031 0.00000 0.00024 -0.00014 -0.00034 0.00017 0.00095 -0.00030 -0.00054 0.00079 -0.00179 0.00390 0.00087 -0.00622 0.00071 0.00501 0.00506 -0.00022 0.00099 -0.00038 0.00023 0.00072 0.00017 0.00020 0.00005 -0.00066 0.00094 0.00018 0.00055 -0.00066 -0.00085 -0.00431 -0.00356 -0.00018 -0.00043 -0.00122 -0.00074 0.00169 -0.00000 -0.00041 -0.00149 0.00136 0.00054 -0.00001 -0.00084 -0.00042 -0.00075 -0.00003 -0.00001 0.00001 0.00004 0.00025 -0.00012 -0.00078 -0.00039 -0.00004 0.00011 -0.00005 0.00014 0.00195 0.00239 0.00217 0.00054 0.00078 0.00055 -0.00611 0.00021 -0.00120 -0.00593 0.00039 -0.00102 -0.00594 0.00038 -0.00102 -0.00820 -0.00316 0.00217 -0.00376 -0.00038 -0.00161 -0.00112 0.00517 0.00566 -0.00034 0.00015 0.00039 0.00196 0.00212 0.00369 0.00021 0.00178 0.00049 0.00234 0.00046 0.00138 0.00023 -0.00108 -0.00084 0.00058 0.00139 -0.00633 -0.01120 -0.00325 -0.00811 0.00637 0.00524 0.00328 0.00053 0.00013 0.00148 0.00108 0.00060 0.00071 0.00657 0.00701 0.00090 0.00026 0.00087 0.00022 0.00029 0.00072 -0.00131 -0.00279 -0.00141 -0.00289 -0.00138 -0.00069 -0.00073 -0.00016 -0.00117 -0.00081 0.00053 0.00152 -0.00024 -0.00039 0.00139 0.00227 2.67793 2.66207 2.72106 2.75493 3.67873 3.55745 1.82934 3.34261 3.41956 4.09811 1.82858 3.89312 1.83773 1.83461 3.93943 3.97309 1.83193 1.85547 3.53080 1.83218 1.83528 3.49507 1.85577 3.55505 1.85061 3.55851 3.51887 1.82703 1.84944 1.85429 1.83852 1.85037 3.74948 1.83536 1.84905 1.92508 1.87316 1.94391 1.90367 1.93063 1.88566 2.10211 2.11865 1.93659 2.12725 1.99176 2.12428 1.61531 1.52614 2.31299 2.46863 2.59354 2.12319 1.82466 1.83072 1.73459 1.56803 1.73875 1.80360 2.83753 1.79689 1.53916 1.68814 1.78903 1.84332 1.69996 2.80359 1.53559 1.35636 1.82647 2.02153 2.46898 1.64488 1.79187 1.78789 1.64098 2.73717 1.78306 1.77658 1.80347 2.71103 1.70912 1.58488 1.79236 2.81181 2.92229 3.10772 3.26113 2.91854 2.93876 3.17423 2.91060 3.29003 3.00704 2.95156 3.03129 -1.18007 0.88056 1.03189 3.11748 -1.06618 1.70228 -0.99096 -2.78449 -0.44528 -3.13852 1.35113 -2.52782 1.06212 -0.73141 0.39695 0.71504 1.40457 -2.18449 -0.63870 0.92555 -0.60747 -1.75060 2.99956 2.94637 1.41334 0.37780 2.22971 2.34449 -2.08678 -1.81409 0.03782 -1.66517 0.33053 2.45370 0.76462 -1.07610 -0.84962 0.95689 -1.02078 0.66317 -0.30007 1.03938 -0.24629 1.09316 -1.44686 1.74748 0.11349 -0.07168 -1.90952 1.77566 -0.06218 0.87097 -1.01223 -0.95422 0.65390 2.79432 -1.75565 -1.69682 0.03639 -0.78257 1.10009 1.72377 -0.07516 -0.08815 -1.88708 1.84387 0.47975 -1.33140 -2.07603 1.11423 -0.58417 -0.78159 1.05833 -1.00856 0.78801 1.60016 -0.01659 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.007626 0.001342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.232677e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1081.0979585626 30 30 30 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) -0.0352356976 0.000000 1.417178 0.000000 1.408744 2.319141 0.000000 1.440134 2.301445 2.320230 0.000000 1.457609 2.374651 2.357073 2.345228 0.000000 2.017983 2.876094 2.385375 3.126074 0.968151 0.000000 3.159185 4.306626 3.510082 2.039222 3.536544 4.156798 0.000000 3.780642 3.629351 5.123416 4.007918 3.095172 3.763710 5.269484 0.000000 3.635525 4.888316 3.356960 4.219173 2.869656 2.341851 4.138298 5.617163 0.000000 5.106586 5.976396 6.047858 4.767290 4.093546 4.579218 4.372433 3.903503 4.680162 0.000000 4.728543 5.417320 5.807851 4.521357 3.671751 4.214390 4.552853 2.981606 4.787448 0.969420 0.000000 3.718184 2.888605 5.028808 3.892273 3.803666 4.533196 5.616493 2.060467 6.661615 5.634642 4.804077 0.000000 3.730654 3.109733 5.082967 3.535624 3.926645 4.779554 5.090168 2.274563 6.718291 5.320977 4.568687 0.969566 0.000000 5.097609 5.966304 6.066451 4.487635 4.326333 4.947985 3.888539 4.113531 5.071965 0.981909 1.543519 5.598762 5.126566 0.000000 2.931938 1.947343 4.164067 3.313811 3.219496 3.898033 5.206913 2.419695 6.081179 5.758284 4.989984 0.971180 1.522308 5.744250 0.000000 3.656875 3.873485 4.943500 3.794598 2.735739 3.399451 4.742912 0.972493 4.951687 2.966780 2.060940 2.885017 2.910204 3.255012 3.083810 0.000000 2.824900 3.207782 4.037184 3.191640 1.768974 2.423287 4.252640 1.529119 4.095703 3.167358 2.422448 3.023203 3.130066 3.486644 2.901869 0.982029 0.000000 3.951618 5.161065 4.271291 2.930120 4.060429 4.614336 0.967651 5.684413 4.195924 4.047175 4.427514 6.284859 5.735108 3.518807 5.954895 5.033412 4.617639 0.000000 3.772959 5.085496 4.065809 3.063873 3.575258 4.005970 1.518383 5.403234 3.346066 3.507958 3.929864 6.257207 5.823821 3.191362 5.908107 4.659591 4.171834 0.979344 0.000000 3.521876 4.637313 3.007091 4.375193 2.907996 2.161329 4.632819 5.807547 0.970863 5.454137 5.436117 6.662196 6.825331 5.856185 5.987853 5.270655 4.343032 4.849671 4.089515 0.000000 2.961207 4.107618 2.180901 3.785868 2.759197 2.175155 4.132712 5.832251 1.533766 5.731261 5.691672 6.414768 6.526740 5.989991 5.665053 5.370937 4.412450 4.487473 3.875418 0.966830 0.000000 3.647730 4.939327 4.005165 3.599176 2.777018 2.917162 3.020238 4.722906 2.084922 2.797159 3.110381 6.004919 5.820807 3.046775 5.661247 3.873728 3.282100 2.804423 1.861440 2.955384 3.161318 0.000000 2.748123 3.989173 3.281911 2.866396 1.809798 2.086861 2.847466 3.954006 2.103005 2.958317 2.966881 5.111407 4.987759 3.193773 4.717087 3.195882 2.472496 2.944396 2.166833 2.736838 2.813488 0.978689 0.000000 4.203335 5.372809 4.787345 4.051549 3.195863 3.450003 3.469440 4.450305 2.917795 1.867872 2.314304 5.959897 5.738978 2.247797 5.771332 3.517369 3.152585 3.141642 2.285371 3.778436 4.070180 0.981281 1.527893 0.000000 5.188749 6.001962 6.123656 4.124935 4.923800 5.706103 3.194114 4.834515 5.893872 2.815364 3.151403 5.727951 5.007359 1.849205 5.855186 4.193070 4.373607 2.839920 3.070978 6.628555 6.502124 3.908082 3.966207 3.461036 0.000000 4.760640 5.388317 5.826031 3.667671 4.623446 5.495353 3.191590 4.226904 6.058452 3.134587 3.174520 4.895727 4.119010 2.262620 5.072839 3.736401 3.975911 3.131097 3.430651 6.690181 6.494921 4.200663 4.026577 3.825433 0.972934 0.000000 4.743373 5.703966 5.509250 3.623917 4.601649 5.335893 2.336268 5.119106 5.314979 3.115900 3.518701 5.910024 5.221294 2.261968 5.876794 4.452999 4.416619 1.882336 2.231506 6.046520 5.847504 3.420160 3.531386 3.191553 0.979210 1.531280 0.000000 3.691602 3.859068 4.980052 2.818119 3.783932 4.747565 3.542341 2.908108 6.041917 3.945612 3.493722 2.990830 2.162843 3.440568 3.198834 2.835219 3.059010 3.982009 4.206523 6.422931 6.131184 4.627809 4.035260 4.445301 2.896311 1.983330 3.134787 0.000000 2.903908 3.201011 4.113507 1.881580 3.254489 4.214706 2.805995 3.218595 5.468950 4.187742 3.816831 3.121755 2.397640 3.714647 3.027325 3.101256 3.010168 3.415755 3.682519 5.791755 5.395602 4.239974 3.589732 4.262747 3.112327 2.325898 3.040362 0.971268 0.000000 3.552002 3.786922 4.897562 2.986564 3.281042 4.205561 3.764206 2.090877 5.559231 3.257150 2.659109 2.783513 2.186010 2.951952 3.032014 1.881307 2.220995 4.123218 4.118057 5.956458 5.796141 4.145051 3.526649 3.864160 2.978277 2.224539 3.277636 0.978461 1.522657 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7424,-.2806,.4874;-2.2757,-1.5923,.4284;-2.731,.6305,.9084;-.6745,-.2954,1.4535;-1.1844,.1243,-.7968;-1.8155,.6645,-1.2941;.5156,1.2287,2.101;.4763,-2.271,-1.8383;-1.422,2.9662,-1.1165;2.744,.9005,-1.6466;2.3105,.0783,-1.9219;-.4682,-3.6053,-.5841;.2041,-3.4389,.0944;3.1028,.7035,-.7541;-1.2162,-3.0561,-.2976;.8485,-1.3726,-1.8509;.0803,-.8127,-1.6041;1.2115,1.8875,1.9668;.9962,2.2458,1.0811;-2.366,2.752,-1.1913;-2.6149,2.4336,-.313;.5184,2.3166,-.7165;.0063,1.483,-.689;1.3451,2.042,-1.1682;3.3833,.3145,1.0318;2.968,-.5613,1.1172;2.7424,.9118,1.4693;1.5473,-1.9176,.8422;.8139,-1.4283,1.2496;1.4732,-1.6698,-.1015; 0.4965455 0.4387517 0.3313942 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= 388 RedAO= T EigKep= 1.70D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49863175757 -1012.49863176 1 1.009390178118e+03 -4.578641795420e+03 1.475690262680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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= 30. Will process 31 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9347 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= 870000000 NMat= 90 IRICut= 225 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= 90 NMatS0= 90 NMatT0= 0 NMatD0= 90 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 83.82% of shell-pairs survive, threshold= 0.20 IRatSp=84. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.14D-14 1.08D-09 XBig12= 4.74D+01 1.67D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.14D-14 1.08D-09 XBig12= 3.64D+00 2.93D-01. 90 vectors produced by pass 2 Test12= 2.14D-14 1.08D-09 XBig12= 3.68D-02 2.24D-02. 90 vectors produced by pass 3 Test12= 2.14D-14 1.08D-09 XBig12= 1.50D-04 1.61D-03. 90 vectors produced by pass 4 Test12= 2.14D-14 1.08D-09 XBig12= 3.13D-07 4.81D-05. 67 vectors produced by pass 5 Test12= 2.14D-14 1.08D-09 XBig12= 3.75D-10 1.55D-06. 7 vectors produced by pass 6 Test12= 2.14D-14 1.08D-09 XBig12= 3.18D-13 5.44D-08. 3 vectors produced by pass 7 Test12= 2.14D-14 1.08D-09 XBig12= 3.18D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 527 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.923 -1.048 98.632 0.487 0.140 89.760 115.693 -0.483 114.703 0.062 -0.037 111.489 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9456.100S Tue Aug 1 18:56:32 2023 -24.54311 -24.53381 -24.53303 -19.02359 -19.02261 -19.02129 -19.02063 -19.02061 -19.01276 -19.00915 -19.00600 -19.00301 -6.75072 -1.09072 -1.04969 -1.04531 -0.92578 -0.91845 -0.90977 -0.90820 -0.90655 -0.90088 -0.89634 -0.89391 -0.88236 -0.47371 -0.44320 -0.43712 -0.43033 -0.42819 -0.41920 -0.41858 -0.41634 -0.41078 -0.40790 -0.39183 -0.38991 -0.33987 -0.32275 -0.31512 -0.31205 -0.30605 -0.30313 -0.29798 -0.29309 -0.28995 -0.28788 -0.27874 -0.27398 -0.27146 -0.26096 -0.25066 -0.22976 -0.22556 -0.21798 -0.21518 -0.21112 -0.21068 -0.20478 -0.20419 -0.19452 0.09264 0.11688 0.12550 0.12937 0.16668 0.17237 0.17698 0.18325 0.19031 0.21761 0.22139 0.22243 0.22690 0.22977 0.23268 0.23634 0.24774 0.25938 0.26416 0.26853 0.27405 0.27868 0.28534 0.29128 0.29167 0.29361 0.29995 0.30740 0.31045 0.31355 0.31554 0.32020 0.32244 0.32649 0.33260 0.33872 0.34298 0.34555 0.35646 0.35810 0.36317 0.37120 0.37574 0.38044 0.38175 0.38538 0.39263 0.39750 0.41012 0.41638 0.41911 0.42339 0.43414 0.44188 0.45425 0.46931 0.47343 0.48966 0.49618 0.50434 0.51210 0.52469 0.53452 0.54265 0.55322 0.56592 0.57546 0.59343 0.60008 0.60463 0.61180 0.61630 0.62810 0.64036 0.64606 0.64938 0.65304 0.65896 0.67639 0.67950 0.68917 0.70310 0.71721 0.72616 0.72784 0.73862 0.75121 0.75630 0.76199 0.77652 0.78302 0.80403 0.81870 0.88690 1.04257 1.05478 1.06345 1.07293 1.08156 1.08774 1.09667 1.09843 1.10045 1.10878 1.11288 1.12255 1.13386 1.13727 1.13953 1.14416 1.14519 1.16058 1.16453 1.17955 1.19065 1.20138 1.20491 1.22932 1.23094 1.25009 1.25806 1.29991 1.30363 1.35028 1.35762 1.37139 1.38272 1.39015 1.39849 1.41402 1.42043 1.43071 1.44719 1.45144 1.45859 1.47448 1.47791 1.48811 1.48992 1.50346 1.50895 1.51899 1.53348 1.53745 1.53885 1.54485 1.55127 1.56579 1.57392 1.57930 1.58630 1.59915 1.61293 1.61903 1.63189 1.63809 1.64931 1.66546 1.67379 1.69442 1.69804 1.70439 1.73626 1.75235 1.75268 1.77798 1.80294 1.81917 1.82754 1.83070 1.84945 1.86251 1.86635 1.88124 1.91162 1.92105 1.94244 1.98836 2.12204 2.16570 2.18374 2.20131 2.21423 2.23800 2.24771 2.27274 2.29083 2.30689 2.31573 2.33360 2.35368 2.36115 2.37185 2.38746 2.40872 2.43419 2.46156 2.48540 2.50454 2.53228 2.61935 2.65716 2.66133 2.71669 2.73850 2.75180 2.75676 2.76479 2.80483 2.81728 2.82882 2.85833 2.86540 2.86800 2.89748 2.90168 2.94381 2.95695 3.15249 3.20070 3.20621 3.21038 3.21693 3.22663 3.23534 3.24172 3.24857 3.25313 3.26031 3.26298 3.26746 3.27800 3.28295 3.30336 3.30910 3.32152 3.33592 3.43118 3.43966 3.44177 3.45359 3.46699 3.47693 3.48377 3.49407 3.64042 3.76351 3.79218 3.82037 3.82876 3.84053 3.86274 3.89105 3.89965 3.91373 3.92164 3.93098 3.94312 3.95079 3.96625 3.98229 3.99460 4.00593 4.01424 4.02228 4.03262 4.03626 4.04138 4.06266 4.07779 4.09512 4.11553 4.20556 4.33244 4.34286 4.46890 4.75610 4.77230 5.10842 5.12506 5.14282 5.14773 5.15852 5.18427 5.22080 5.23430 5.27416 5.42113 5.45501 5.46606 5.47399 5.50308 5.51900 5.56461 5.56968 5.62403 5.67649 5.72983 5.73243 5.76412 5.77358 5.79616 5.80327 5.82410 5.85532 6.43859 6.44976 6.49533 6.51779 6.55868 6.56892 6.62271 6.74861 6.76385 14.66119 49.98769 50.00058 50.02427 50.03166 50.03730 50.04166 50.04985 50.06026 50.07467 66.94954 66.95967 66.97174 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.106290 -0.394144 -0.454644 -0.501760 -1.092009 0.380462 0.279074 0.362540 0.324511 -0.717607 0.332039 -0.636196 0.302470 0.393500 0.311861 -0.767383 0.391422 -0.642285 0.363514 -0.553331 0.269170 -0.824673 0.419076 0.398520 -0.725528 0.338399 0.367312 -0.662687 0.295060 0.337025 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 10 12 16 18 20 22 25 28 B F F F O O O O O O O O O 1.106290 -0.394144 -0.454644 -0.501760 -0.711547 0.007933 -0.021865 -0.013421 0.000302 0.040351 -0.007078 -0.019817 -0.030602 -1.00000 -5.23591207e-01 -4.22594298e-01 -5.77714126e-02 9.89227208e+01 -1.04814437e+00 9.86315584e+01 4.87332286e-01 1.39701877e-01 8.97601971e+01 -3.5132 -0.9238 -0.0002 0.0004 0.0011 5.1237 41.7478 52.0134 55.7843 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.7435 52.0045 55.7815 63.9523 67.2706 68.7991 83.9911 89.7395 104.0138 111.0645 120.2482 123.9812 138.1834 146.6920 169.3710 176.8074 183.0011 199.6500 202.2769 223.1301 224.7729 233.8434 239.4233 246.2935 335.1701 355.0865 398.1770 410.1346 425.5568 447.3245 457.2969 471.8670 483.1454 493.3168 510.1434 519.0036 524.6753 530.9985 554.9609 564.8586 579.9603 605.5982 637.1158 646.6246 679.0720 723.1068 729.0895 745.9020 770.6622 788.2546 816.4879 834.0194 895.7205 962.3374 980.7281 1033.5751 1040.9815 1052.4018 1245.4754 1654.7043 1682.4438 1696.2837 1712.3362 1716.0303 1721.2679 1730.7844 1741.1533 3449.7086 3461.9543 3509.7622 3536.0515 3544.3943 3563.0174 3576.2700 3665.2141 3677.7356 3697.3067 3706.8119 3717.3724 3747.9769 3750.2924 3761.6692 3786.7834 3809.1224 8.6032 8.6599 8.2719 7.6179 7.2562 7.8315 6.8917 8.1808 7.0715 7.9398 7.4993 7.6598 6.8831 6.9059 6.8754 7.8517 6.8394 6.7541 7.2346 7.0050 6.6699 7.2504 7.4060 6.7699 3.6635 5.4845 1.1389 1.0540 1.1833 1.3374 1.0587 1.2777 1.0620 1.8104 2.0219 4.7240 1.0746 2.1916 1.0471 1.0507 1.1053 1.0392 1.0624 1.0691 1.0640 1.1023 1.1150 5.5545 1.0445 1.0614 1.0616 1.2021 1.1493 1.8199 1.3773 2.6740 1.5945 3.8085 1.3822 1.0779 1.0758 1.0739 1.0733 1.0747 1.0705 1.0753 1.0683 1.0601 1.0641 1.0576 1.0726 1.0603 1.0655 1.0591 1.0673 1.0616 1.0510 1.0535 1.0683 1.0676 1.0664 1.0794 1.0664 1.0770 0.0088 0.0138 0.0152 0.0184 0.0193 0.0218 0.0286 0.0388 0.0451 0.0577 0.0639 0.0694 0.0774 0.0876 0.1162 0.1446 0.1350 0.1586 0.1744 0.2055 0.1985 0.2336 0.2501 0.2420 0.2425 0.4074 0.1064 0.1045 0.1263 0.1577 0.1304 0.1676 0.1461 0.2596 0.3100 0.7497 0.1743 0.3641 0.1900 0.1975 0.2190 0.2245 0.2541 0.2634 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#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 acidity/ CONF26 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1081.0979585626 30 30 30 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) -0.0352356976 0.000000 1.417178 0.000000 1.408744 2.319141 0.000000 1.440134 2.301445 2.320230 0.000000 1.457609 2.374651 2.357073 2.345228 0.000000 2.017983 2.876094 2.385375 3.126074 0.968151 0.000000 3.159185 4.306626 3.510082 2.039222 3.536544 4.156798 0.000000 3.780642 3.629351 5.123416 4.007918 3.095172 3.763710 5.269484 0.000000 3.635525 4.888316 3.356960 4.219173 2.869656 2.341851 4.138298 5.617163 0.000000 5.106586 5.976396 6.047858 4.767290 4.093546 4.579218 4.372433 3.903503 4.680162 0.000000 4.728543 5.417320 5.807851 4.521357 3.671751 4.214390 4.552853 2.981606 4.787448 0.969420 0.000000 3.718184 2.888605 5.028808 3.892273 3.803666 4.533196 5.616493 2.060467 6.661615 5.634642 4.804077 0.000000 3.730654 3.109733 5.082967 3.535624 3.926645 4.779554 5.090168 2.274563 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5.807547 0.970863 5.454137 5.436117 6.662196 6.825331 5.856185 5.987853 5.270655 4.343032 4.849671 4.089515 0.000000 2.961207 4.107618 2.180901 3.785868 2.759197 2.175155 4.132712 5.832251 1.533766 5.731261 5.691672 6.414768 6.526740 5.989991 5.665053 5.370937 4.412450 4.487473 3.875418 0.966830 0.000000 3.647730 4.939327 4.005165 3.599176 2.777018 2.917162 3.020238 4.722906 2.084922 2.797159 3.110381 6.004919 5.820807 3.046775 5.661247 3.873728 3.282100 2.804423 1.861440 2.955384 3.161318 0.000000 2.748123 3.989173 3.281911 2.866396 1.809798 2.086861 2.847466 3.954006 2.103005 2.958317 2.966881 5.111407 4.987759 3.193773 4.717087 3.195882 2.472496 2.944396 2.166833 2.736838 2.813488 0.978689 0.000000 4.203335 5.372809 4.787345 4.051549 3.195863 3.450003 3.469440 4.450305 2.917795 1.867872 2.314304 5.959897 5.738978 2.247797 5.771332 3.517369 3.152585 3.141642 2.285371 3.778436 4.070180 0.981281 1.527893 0.000000 5.188749 6.001962 6.123656 4.124935 4.923800 5.706103 3.194114 4.834515 5.893872 2.815364 3.151403 5.727951 5.007359 1.849205 5.855186 4.193070 4.373607 2.839920 3.070978 6.628555 6.502124 3.908082 3.966207 3.461036 0.000000 4.760640 5.388317 5.826031 3.667671 4.623446 5.495353 3.191590 4.226904 6.058452 3.134587 3.174520 4.895727 4.119010 2.262620 5.072839 3.736401 3.975911 3.131097 3.430651 6.690181 6.494921 4.200663 4.026577 3.825433 0.972934 0.000000 4.743373 5.703966 5.509250 3.623917 4.601649 5.335893 2.336268 5.119106 5.314979 3.115900 3.518701 5.910024 5.221294 2.261968 5.876794 4.452999 4.416619 1.882336 2.231506 6.046520 5.847504 3.420160 3.531386 3.191553 0.979210 1.531280 0.000000 3.691602 3.859068 4.980052 2.818119 3.783932 4.747565 3.542341 2.908108 6.041917 3.945612 3.493722 2.990830 2.162843 3.440568 3.198834 2.835219 3.059010 3.982009 4.206523 6.422931 6.131184 4.627809 4.035260 4.445301 2.896311 1.983330 3.134787 0.000000 2.903908 3.201011 4.113507 1.881580 3.254489 4.214706 2.805995 3.218595 5.468950 4.187742 3.816831 3.121755 2.397640 3.714647 3.027325 3.101256 3.010168 3.415755 3.682519 5.791755 5.395602 4.239974 3.589732 4.262747 3.112327 2.325898 3.040362 0.971268 0.000000 3.552002 3.786922 4.897562 2.986564 3.281042 4.205561 3.764206 2.090877 5.559231 3.257150 2.659109 2.783513 2.186010 2.951952 3.032014 1.881307 2.220995 4.123218 4.118057 5.956458 5.796141 4.145051 3.526649 3.864160 2.978277 2.224539 3.277636 0.978461 1.522657 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7424,-.2806,.4874;-2.2757,-1.5923,.4284;-2.731,.6305,.9084;-.6745,-.2954,1.4535;-1.1844,.1243,-.7968;-1.8155,.6645,-1.2941;.5156,1.2287,2.101;.4763,-2.271,-1.8383;-1.422,2.9662,-1.1165;2.744,.9005,-1.6466;2.3105,.0783,-1.9219;-.4682,-3.6053,-.5841;.2041,-3.4389,.0944;3.1028,.7035,-.7541;-1.2162,-3.0561,-.2976;.8485,-1.3726,-1.8509;.0803,-.8127,-1.6041;1.2115,1.8875,1.9668;.9962,2.2458,1.0811;-2.366,2.752,-1.1913;-2.6149,2.4336,-.313;.5184,2.3166,-.7165;.0063,1.483,-.689;1.3451,2.042,-1.1682;3.3833,.3145,1.0318;2.968,-.5613,1.1172;2.7424,.9118,1.4693;1.5473,-1.9176,.8422;.8139,-1.4283,1.2496;1.4732,-1.6698,-.1015; 0.4965455 0.4387517 0.3313942 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= 388 RedAO= T EigKep= 1.70D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49863175763 -1012.49863176 1 1.009390190473e+03 -4.578641800411e+03 1.475690255316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT87.800S Tue Aug 1 18:56:44 2023 -24.54311 -24.53381 -24.53303 -19.02359 -19.02261 -19.02129 -19.02063 -19.02061 -19.01276 -19.00916 -19.00600 -19.00301 -6.75072 -1.09072 -1.04969 -1.04531 -0.92578 -0.91845 -0.90977 -0.90820 -0.90655 -0.90088 -0.89634 -0.89391 -0.88236 -0.47371 -0.44320 -0.43712 -0.43033 -0.42819 -0.41920 -0.41858 -0.41634 -0.41078 -0.40790 -0.39183 -0.38991 -0.33987 -0.32275 -0.31512 -0.31205 -0.30605 -0.30313 -0.29798 -0.29309 -0.28995 -0.28788 -0.27874 -0.27398 -0.27146 -0.26096 -0.25066 -0.22976 -0.22556 -0.21798 -0.21518 -0.21112 -0.21068 -0.20478 -0.20419 -0.19452 0.09264 0.11688 0.12550 0.12937 0.16668 0.17237 0.17698 0.18325 0.19031 0.21761 0.22139 0.22243 0.22690 0.22977 0.23268 0.23634 0.24774 0.25938 0.26416 0.26853 0.27405 0.27868 0.28534 0.29128 0.29167 0.29361 0.29995 0.30740 0.31045 0.31355 0.31554 0.32020 0.32244 0.32649 0.33260 0.33872 0.34298 0.34555 0.35646 0.35810 0.36317 0.37120 0.37574 0.38044 0.38175 0.38538 0.39263 0.39750 0.41012 0.41638 0.41911 0.42339 0.43414 0.44188 0.45425 0.46931 0.47343 0.48966 0.49618 0.50434 0.51210 0.52469 0.53452 0.54265 0.55322 0.56592 0.57546 0.59343 0.60008 0.60463 0.61180 0.61630 0.62810 0.64036 0.64606 0.64938 0.65304 0.65896 0.67639 0.67950 0.68917 0.70310 0.71721 0.72616 0.72784 0.73862 0.75121 0.75630 0.76199 0.77652 0.78302 0.80403 0.81870 0.88690 1.04257 1.05478 1.06345 1.07293 1.08156 1.08774 1.09667 1.09843 1.10045 1.10878 1.11288 1.12255 1.13386 1.13727 1.13953 1.14416 1.14519 1.16058 1.16453 1.17955 1.19065 1.20138 1.20491 1.22932 1.23094 1.25009 1.25806 1.29991 1.30363 1.35028 1.35762 1.37139 1.38272 1.39015 1.39849 1.41402 1.42043 1.43071 1.44719 1.45144 1.45859 1.47448 1.47791 1.48811 1.48992 1.50346 1.50895 1.51899 1.53348 1.53745 1.53885 1.54485 1.55127 1.56579 1.57392 1.57930 1.58630 1.59915 1.61293 1.61903 1.63189 1.63809 1.64931 1.66546 1.67379 1.69442 1.69804 1.70439 1.73626 1.75235 1.75268 1.77798 1.80294 1.81917 1.82754 1.83070 1.84945 1.86251 1.86635 1.88124 1.91162 1.92105 1.94244 1.98836 2.12204 2.16570 2.18374 2.20131 2.21423 2.23800 2.24771 2.27274 2.29083 2.30689 2.31573 2.33360 2.35368 2.36115 2.37185 2.38746 2.40872 2.43419 2.46156 2.48540 2.50454 2.53228 2.61935 2.65716 2.66133 2.71669 2.73850 2.75180 2.75676 2.76479 2.80483 2.81728 2.82882 2.85833 2.86540 2.86800 2.89748 2.90168 2.94381 2.95695 3.15249 3.20070 3.20621 3.21038 3.21693 3.22663 3.23534 3.24172 3.24857 3.25313 3.26031 3.26298 3.26746 3.27800 3.28295 3.30336 3.30910 3.32152 3.33592 3.43118 3.43966 3.44177 3.45359 3.46699 3.47693 3.48377 3.49407 3.64042 3.76351 3.79218 3.82037 3.82876 3.84053 3.86274 3.89105 3.89965 3.91373 3.92164 3.93098 3.94312 3.95079 3.96625 3.98229 3.99460 4.00593 4.01424 4.02228 4.03262 4.03626 4.04138 4.06266 4.07779 4.09512 4.11553 4.20556 4.33244 4.34286 4.46890 4.75610 4.77230 5.10842 5.12506 5.14282 5.14773 5.15852 5.18427 5.22080 5.23430 5.27416 5.42113 5.45501 5.46606 5.47399 5.50308 5.51900 5.56461 5.56968 5.62403 5.67649 5.72983 5.73243 5.76412 5.77358 5.79616 5.80327 5.82410 5.85532 6.43859 6.44976 6.49533 6.51779 6.55868 6.56892 6.62271 6.74861 6.76385 14.66119 49.98769 50.00058 50.02427 50.03166 50.03730 50.04166 50.04985 50.06026 50.07467 66.94954 66.95967 66.97174 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.106290 -0.394144 -0.454644 -0.501760 -1.092009 0.380462 0.279074 0.362540 0.324511 -0.717607 0.332039 -0.636196 0.302470 0.393500 0.311861 -0.767383 0.391422 -0.642286 0.363514 -0.553331 0.269171 -0.824673 0.419075 0.398520 -0.725528 0.338399 0.367312 -0.662687 0.295060 0.337025 -1.00000 -1.3308 -1.0741 -0.1468 1.7165 -123.9179 -115.4924 -100.3029 -2.7060 -1.0736 0.3892 -10.6802 -2.2546 12.9348 -2.7060 -1.0736 0.3892 -54.8182 22.6983 10.3509 17.6560 -29.0885 -2.8356 -21.8913 -21.8835 19.9881 -11.3822 -2336.0118 -2090.5117 -860.2628 -3.2355 -37.5790 20.9480 -23.2472 -4.9076 -23.1735 -690.5141 -556.1424 -489.8353 61.0162 -70.9542 -6.5822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF26 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4986318 RMSD=2.290e-09 Dipole=0.368632,-0.5297477,-0.1988694 Quadrupole=-1.3492455,-7.2168912,8.5661367,1.2113479,0.8923444,-4.2466912 PG=C01 [X(B1F3H17O9)] 0 0.1759435081 -1.7421239545 0.1194314213 0 1.4257205341 -2.3413660765 -0.1761369337 0 -0.7756116766 -2.7296529805 0.4417514563 0 0.370561763 -0.8861857314 1.2611315326 0 -0.2935845211 -0.9186692711 -0.9878573574 0 -0.9291982177 -1.4028136789 -1.5345894319 0 -0.9797254937 0.2556390379 2.2767030493 0 2.1326222246 0.7467679225 -1.9469853602 0 -3.1625846388 -0.8963123578 -1.0449898815 0 -0.7998475647 3.1434272499 -1.0014818819 0 -0.0466366352 2.7169986096 -1.4380676758 0 3.4879373823 -0.5120709397 -1.0392582268 0 3.4425506076 0.0249751684 -0.2332933527 0 -0.4925445757 3.3073898324 -0.0834259946 0 2.9041410192 -1.262555206 -0.8414067453 0 1.272436393 1.1742454874 -1.7950461853 0 0.6726884241 0.4125245654 -1.6386336448 0 -1.5851432475 1.0073876839 2.3451989694 0 -2.039396953 0.9933131291 1.4776911488 0 -3.0387003497 -1.8199930367 -1.3170952585 0 -2.6649160681 -2.2561418284 -0.539393834 0 -2.3136523442 0.8804733995 -0.3599731525 0 -1.5285494264 0.3175459044 -0.5166857042 0 -2.0103694967 1.7587571615 -0.6754864333 0 0.0792878621 3.2078549564 1.6723248516 0 0.9198247709 2.7255652579 1.5857475236 0 -0.5293646681 2.5361106045 2.0426667014 0 2.1173711331 1.2969650625 0.9085609046 0 1.6052160122 0.533093989 1.2209062478 0 1.7797678888 1.4248924065 -0.0008592575 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1759,-1.7421,.1194;1.4257,-2.3414,-.1761;-.7756,-2.7297,.4418;.3706,-.8862,1.2611;-.2936,-.9187,-.9879;-.9292,-1.4028,-1.5346;-.9797,.2556,2.2767;2.1326,.7468,-1.947;-3.1626,-.8963,-1.045;-.7998,3.1434,-1.0015;-.0466,2.717,-1.4381;3.4879,-.5121,-1.0393;3.4426,.025,-.2333;-.4925,3.3074,-.0834;2.9041,-1.2626,-.8414;1.2724,1.1742,-1.795;.6727,.4125,-1.6386;-1.5851,1.0074,2.3452;-2.0394,.9933,1.4777;-3.0387,-1.82,-1.3171;-2.6649,-2.2561,-.5394;-2.3137,.8805,-.36;-1.5285,.3175,-.5167;-2.0104,1.7588,-.6755;.0793,3.2079,1.6723;.9198,2.7256,1.5857;-.5294,2.5361,2.0427;2.1174,1.297,.9086;1.6052,.5331,1.2209;1.7798,1.4249,-.0009; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF26 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 401 A 388 A 388 604 401 61 61 1081.0979585626 30 30 30 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) -0.0352356976 0.000000 1.417178 0.000000 1.408744 2.319141 0.000000 1.440134 2.301445 2.320230 0.000000 1.457609 2.374651 2.357073 2.345228 0.000000 2.017983 2.876094 2.385375 3.126074 0.968151 0.000000 3.159185 4.306626 3.510082 2.039222 3.536544 4.156798 0.000000 3.780642 3.629351 5.123416 4.007918 3.095172 3.763710 5.269484 0.000000 3.635525 4.888316 3.356960 4.219173 2.869656 2.341851 4.138298 5.617163 0.000000 5.106586 5.976396 6.047858 4.767290 4.093546 4.579218 4.372433 3.903503 4.680162 0.000000 4.728543 5.417320 5.807851 4.521357 3.671751 4.214390 4.552853 2.981606 4.787448 0.969420 0.000000 3.718184 2.888605 5.028808 3.892273 3.803666 4.533196 5.616493 2.060467 6.661615 5.634642 4.804077 0.000000 3.730654 3.109733 5.082967 3.535624 3.926645 4.779554 5.090168 2.274563 6.718291 5.320977 4.568687 0.969566 0.000000 5.097609 5.966304 6.066451 4.487635 4.326333 4.947985 3.888539 4.113531 5.071965 0.981909 1.543519 5.598762 5.126566 0.000000 2.931938 1.947343 4.164067 3.313811 3.219496 3.898033 5.206913 2.419695 6.081179 5.758284 4.989984 0.971180 1.522308 5.744250 0.000000 3.656875 3.873485 4.943500 3.794598 2.735739 3.399451 4.742912 0.972493 4.951687 2.966780 2.060940 2.885017 2.910204 3.255012 3.083810 0.000000 2.824900 3.207782 4.037184 3.191640 1.768974 2.423287 4.252640 1.529119 4.095703 3.167358 2.422448 3.023203 3.130066 3.486644 2.901869 0.982029 0.000000 3.951618 5.161065 4.271291 2.930120 4.060429 4.614336 0.967651 5.684413 4.195924 4.047175 4.427514 6.284859 5.735108 3.518807 5.954895 5.033412 4.617639 0.000000 3.772959 5.085496 4.065809 3.063873 3.575258 4.005970 1.518383 5.403234 3.346066 3.507958 3.929864 6.257207 5.823821 3.191362 5.908107 4.659591 4.171834 0.979344 0.000000 3.521876 4.637313 3.007091 4.375193 2.907996 2.161329 4.632819 5.807547 0.970863 5.454137 5.436117 6.662196 6.825331 5.856185 5.987853 5.270655 4.343032 4.849671 4.089515 0.000000 2.961207 4.107618 2.180901 3.785868 2.759197 2.175155 4.132712 5.832251 1.533766 5.731261 5.691672 6.414768 6.526740 5.989991 5.665053 5.370937 4.412450 4.487473 3.875418 0.966830 0.000000 3.647730 4.939327 4.005165 3.599176 2.777018 2.917162 3.020238 4.722906 2.084922 2.797159 3.110381 6.004919 5.820807 3.046775 5.661247 3.873728 3.282100 2.804423 1.861440 2.955384 3.161318 0.000000 2.748123 3.989173 3.281911 2.866396 1.809798 2.086861 2.847466 3.954006 2.103005 2.958317 2.966881 5.111407 4.987759 3.193773 4.717087 3.195882 2.472496 2.944396 2.166833 2.736838 2.813488 0.978689 0.000000 4.203335 5.372809 4.787345 4.051549 3.195863 3.450003 3.469440 4.450305 2.917795 1.867872 2.314304 5.959897 5.738978 2.247797 5.771332 3.517369 3.152585 3.141642 2.285371 3.778436 4.070180 0.981281 1.527893 0.000000 5.188749 6.001962 6.123656 4.124935 4.923800 5.706103 3.194114 4.834515 5.893872 2.815364 3.151403 5.727951 5.007359 1.849205 5.855186 4.193070 4.373607 2.839920 3.070978 6.628555 6.502124 3.908082 3.966207 3.461036 0.000000 4.760640 5.388317 5.826031 3.667671 4.623446 5.495353 3.191590 4.226904 6.058452 3.134587 3.174520 4.895727 4.119010 2.262620 5.072839 3.736401 3.975911 3.131097 3.430651 6.690181 6.494921 4.200663 4.026577 3.825433 0.972934 0.000000 4.743373 5.703966 5.509250 3.623917 4.601649 5.335893 2.336268 5.119106 5.314979 3.115900 3.518701 5.910024 5.221294 2.261968 5.876794 4.452999 4.416619 1.882336 2.231506 6.046520 5.847504 3.420160 3.531386 3.191553 0.979210 1.531280 0.000000 3.691602 3.859068 4.980052 2.818119 3.783932 4.747565 3.542341 2.908108 6.041917 3.945612 3.493722 2.990830 2.162843 3.440568 3.198834 2.835219 3.059010 3.982009 4.206523 6.422931 6.131184 4.627809 4.035260 4.445301 2.896311 1.983330 3.134787 0.000000 2.903908 3.201011 4.113507 1.881580 3.254489 4.214706 2.805995 3.218595 5.468950 4.187742 3.816831 3.121755 2.397640 3.714647 3.027325 3.101256 3.010168 3.415755 3.682519 5.791755 5.395602 4.239974 3.589732 4.262747 3.112327 2.325898 3.040362 0.971268 0.000000 3.552002 3.786922 4.897562 2.986564 3.281042 4.205561 3.764206 2.090877 5.559231 3.257150 2.659109 2.783513 2.186010 2.951952 3.032014 1.881307 2.220995 4.123218 4.118057 5.956458 5.796141 4.145051 3.526649 3.864160 2.978277 2.224539 3.277636 0.978461 1.522657 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7424,-.2806,.4874;-2.2757,-1.5923,.4284;-2.731,.6305,.9084;-.6745,-.2954,1.4535;-1.1844,.1243,-.7968;-1.8155,.6645,-1.2941;.5156,1.2287,2.101;.4763,-2.271,-1.8383;-1.422,2.9662,-1.1165;2.744,.9005,-1.6466;2.3105,.0783,-1.9219;-.4682,-3.6053,-.5841;.2041,-3.4389,.0944;3.1028,.7035,-.7541;-1.2162,-3.0561,-.2976;.8485,-1.3726,-1.8509;.0803,-.8127,-1.6041;1.2115,1.8875,1.9668;.9962,2.2458,1.0811;-2.366,2.752,-1.1913;-2.6149,2.4336,-.313;.5184,2.3166,-.7165;.0063,1.483,-.689;1.3451,2.042,-1.1682;3.3833,.3145,1.0318;2.968,-.5613,1.1172;2.7424,.9118,1.4693;1.5473,-1.9176,.8422;.8139,-1.4283,1.2496;1.4732,-1.6698,-.1015; 0.4965455 0.4387517 0.3313942 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= 388 RedAO= T EigKep= 1.70D-04 NBF= 388 NBsUse= 388 1.00D-06 EigRej= -1.00D+00 NBFU= 388 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= 400 400 400 400 400 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.49863175763 -1012.49863176 1 1.009390190473e+03 -4.578641800411e+03 1.475690255316e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415248064 LenY= 1415086822 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. PT4617S Tue Aug 1 19:07:42 2023 -24.54311 -24.53381 -24.53303 -19.02359 -19.02261 -19.02129 -19.02063 -19.02061 -19.01276 -19.00916 -19.00600 -19.00301 -6.75072 -1.09072 -1.04969 -1.04531 -0.92578 -0.91845 -0.90977 -0.90820 -0.90655 -0.90088 -0.89634 -0.89391 -0.88236 -0.47371 -0.44320 -0.43712 -0.43033 -0.42819 -0.41920 -0.41858 -0.41634 -0.41078 -0.40790 -0.39183 -0.38991 -0.33987 -0.32275 -0.31512 -0.31205 -0.30605 -0.30313 -0.29798 -0.29309 -0.28995 -0.28788 -0.27874 -0.27398 -0.27146 -0.26096 -0.25066 -0.22976 -0.22556 -0.21798 -0.21518 -0.21112 -0.21068 -0.20478 -0.20419 -0.19452 0.09264 0.11688 0.12550 0.12937 0.16668 0.17237 0.17698 0.18325 0.19031 0.21761 0.22139 0.22243 0.22690 0.22977 0.23268 0.23634 0.24774 0.25938 0.26416 0.26853 0.27405 0.27868 0.28534 0.29128 0.29167 0.29361 0.29995 0.30740 0.31045 0.31355 0.31554 0.32020 0.32244 0.32649 0.33260 0.33872 0.34298 0.34555 0.35646 0.35810 0.36317 0.37120 0.37574 0.38044 0.38175 0.38538 0.39263 0.39750 0.41012 0.41638 0.41911 0.42339 0.43414 0.44188 0.45425 0.46931 0.47343 0.48966 0.49618 0.50434 0.51210 0.52469 0.53452 0.54265 0.55322 0.56592 0.57546 0.59343 0.60008 0.60463 0.61180 0.61630 0.62810 0.64036 0.64606 0.64938 0.65304 0.65896 0.67639 0.67950 0.68917 0.70310 0.71721 0.72616 0.72784 0.73862 0.75121 0.75630 0.76199 0.77652 0.78302 0.80403 0.81870 0.88690 1.04257 1.05478 1.06345 1.07293 1.08156 1.08774 1.09667 1.09843 1.10045 1.10878 1.11288 1.12255 1.13386 1.13727 1.13953 1.14416 1.14519 1.16058 1.16453 1.17955 1.19065 1.20138 1.20491 1.22932 1.23094 1.25009 1.25806 1.29991 1.30363 1.35028 1.35762 1.37139 1.38272 1.39015 1.39849 1.41402 1.42043 1.43071 1.44719 1.45144 1.45859 1.47448 1.47791 1.48811 1.48992 1.50346 1.50895 1.51899 1.53348 1.53745 1.53885 1.54485 1.55127 1.56579 1.57392 1.57930 1.58630 1.59915 1.61293 1.61903 1.63189 1.63809 1.64931 1.66546 1.67379 1.69442 1.69804 1.70439 1.73626 1.75235 1.75268 1.77798 1.80294 1.81917 1.82754 1.83070 1.84945 1.86251 1.86635 1.88124 1.91162 1.92105 1.94244 1.98836 2.12204 2.16570 2.18374 2.20131 2.21423 2.23800 2.24771 2.27274 2.29083 2.30689 2.31573 2.33360 2.35368 2.36115 2.37185 2.38746 2.40872 2.43419 2.46156 2.48540 2.50454 2.53228 2.61935 2.65716 2.66133 2.71669 2.73850 2.75180 2.75676 2.76479 2.80483 2.81728 2.82882 2.85833 2.86540 2.86800 2.89748 2.90168 2.94381 2.95695 3.15249 3.20070 3.20621 3.21038 3.21693 3.22663 3.23534 3.24172 3.24857 3.25313 3.26031 3.26298 3.26746 3.27800 3.28295 3.30336 3.30910 3.32152 3.33592 3.43118 3.43966 3.44177 3.45359 3.46699 3.47693 3.48377 3.49407 3.64042 3.76351 3.79218 3.82037 3.82876 3.84053 3.86274 3.89105 3.89965 3.91373 3.92164 3.93098 3.94312 3.95079 3.96625 3.98229 3.99460 4.00593 4.01424 4.02228 4.03262 4.03626 4.04138 4.06266 4.07779 4.09512 4.11553 4.20556 4.33244 4.34286 4.46890 4.75610 4.77230 5.10842 5.12506 5.14282 5.14773 5.15852 5.18427 5.22080 5.23430 5.27416 5.42113 5.45501 5.46606 5.47399 5.50308 5.51900 5.56461 5.56968 5.62403 5.67649 5.72983 5.73243 5.76412 5.77358 5.79616 5.80327 5.82410 5.85532 6.43859 6.44976 6.49533 6.51779 6.55868 6.56892 6.62271 6.74861 6.76385 14.66119 49.98769 50.00058 50.02427 50.03166 50.03730 50.04166 50.04985 50.06026 50.07467 66.94954 66.95967 66.97174 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.106290 -0.394144 -0.454644 -0.501760 -1.092009 0.380462 0.279074 0.362540 0.324511 -0.717607 0.332039 -0.636196 0.302470 0.393500 0.311861 -0.767383 0.391422 -0.642286 0.363514 -0.553331 0.269171 -0.824673 0.419075 0.398520 -0.725528 0.338399 0.367312 -0.662687 0.295060 0.337025 -1.00000 -1.3308 -1.0741 -0.1468 1.7165 -123.9179 -115.4924 -100.3029 -2.7060 -1.0736 0.3892 -10.6802 -2.2546 12.9348 -2.7060 -1.0736 0.3892 -54.8182 22.6983 10.3509 17.6560 -29.0885 -2.8356 -21.8913 -21.8835 19.9881 -11.3822 -2336.0118 -2090.5117 -860.2628 -3.2355 -37.5790 20.9480 -23.2472 -4.9076 -23.1735 -690.5141 -556.1424 -489.8353 61.0162 -70.9542 -6.5822 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Wavefunction acidity/ CONF26 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.4986318 RMSD=2.290e-09 Dipole=0.368632,-0.5297477,-0.1988694 Quadrupole=-1.3492455,-7.2168912,8.5661367,1.2113479,0.8923444,-4.2466912 PG=C01 [X(B1F3H17O9)] 0 0.1759435081 -1.7421239545 0.1194314213 0 1.4257205341 -2.3413660765 -0.1761369337 0 -0.7756116766 -2.7296529805 0.4417514563 0 0.370561763 -0.8861857314 1.2611315326 0 -0.2935845211 -0.9186692711 -0.9878573574 0 -0.9291982177 -1.4028136789 -1.5345894319 0 -0.9797254937 0.2556390379 2.2767030493 0 2.1326222246 0.7467679225 -1.9469853602 0 -3.1625846388 -0.8963123578 -1.0449898815 0 -0.7998475647 3.1434272499 -1.0014818819 0 -0.0466366352 2.7169986096 -1.4380676758 0 3.4879373823 -0.5120709397 -1.0392582268 0 3.4425506076 0.0249751684 -0.2332933527 0 -0.4925445757 3.3073898324 -0.0834259946 0 2.9041410192 -1.262555206 -0.8414067453 0 1.272436393 1.1742454874 -1.7950461853 0 0.6726884241 0.4125245654 -1.6386336448 0 -1.5851432475 1.0073876839 2.3451989694 0 -2.039396953 0.9933131291 1.4776911488 0 -3.0387003497 -1.8199930367 -1.3170952585 0 -2.6649160681 -2.2561418284 -0.539393834 0 -2.3136523442 0.8804733995 -0.3599731525 0 -1.5285494264 0.3175459044 -0.5166857042 0 -2.0103694967 1.7587571615 -0.6754864333 0 0.0792878621 3.2078549564 1.6723248516 0 0.9198247709 2.7255652579 1.5857475236 0 -0.5293646681 2.5361106045 2.0426667014 0 2.1173711331 1.2969650625 0.9085609046 0 1.6052160122 0.533093989 1.2209062478 0 1.7797678888 1.4248924065 -0.0008592575 Gaussian 16 1-Aug-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(BF3H17O9)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1759,-1.7421,.1194;1.4257,-2.3414,-.1761;-.7756,-2.7297,.4418;.3706,-.8862,1.2611;-.2936,-.9187,-.9879;-.9292,-1.4028,-1.5346;-.9797,.2556,2.2767;2.1326,.7468,-1.947;-3.1626,-.8963,-1.045;-.7998,3.1434,-1.0015;-.0466,2.717,-1.4381;3.4879,-.5121,-1.0393;3.4426,.025,-.2333;-.4925,3.3074,-.0834;2.9041,-1.2626,-.8414;1.2724,1.1742,-1.795;.6727,.4125,-1.6386;-1.5851,1.0074,2.3452;-2.0394,.9933,1.4777;-3.0387,-1.82,-1.3171;-2.6649,-2.2561,-.5394;-2.3137,.8805,-.36;-1.5285,.3175,-.5167;-2.0104,1.7588,-.6755;.0793,3.2079,1.6723;.9198,2.7256,1.5857;-.5294,2.5361,2.0427;2.1174,1.297,.9086;1.6052,.5331,1.2209;1.7798,1.4249,-.0009; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/acidity/ #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 acidity/ CONF26 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 11 19 19 19 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 16 1 1 16 1 1 16 1 1 11.0093053 18.9984033 18.9984033 18.9984033 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 3 1 1 1 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 2.7500000 6.7500000 6.7500000 6.7500000 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 738 A 660 A 660 941 738 61 61 1081.0979585626 30 30 30 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) -0.0352356976 0.000000 1.417178 0.000000 1.408744 2.319141 0.000000 1.440134 2.301445 2.320230 0.000000 1.457609 2.374651 2.357073 2.345228 0.000000 2.017983 2.876094 2.385375 3.126074 0.968151 0.000000 3.159185 4.306626 3.510082 2.039222 3.536544 4.156798 0.000000 3.780642 3.629351 5.123416 4.007918 3.095172 3.763710 5.269484 0.000000 3.635525 4.888316 3.356960 4.219173 2.869656 2.341851 4.138298 5.617163 0.000000 5.106586 5.976396 6.047858 4.767290 4.093546 4.579218 4.372433 3.903503 4.680162 0.000000 4.728543 5.417320 5.807851 4.521357 3.671751 4.214390 4.552853 2.981606 4.787448 0.969420 0.000000 3.718184 2.888605 5.028808 3.892273 3.803666 4.533196 5.616493 2.060467 6.661615 5.634642 4.804077 0.000000 3.730654 3.109733 5.082967 3.535624 3.926645 4.779554 5.090168 2.274563 6.718291 5.320977 4.568687 0.969566 0.000000 5.097609 5.966304 6.066451 4.487635 4.326333 4.947985 3.888539 4.113531 5.071965 0.981909 1.543519 5.598762 5.126566 0.000000 2.931938 1.947343 4.164067 3.313811 3.219496 3.898033 5.206913 2.419695 6.081179 5.758284 4.989984 0.971180 1.522308 5.744250 0.000000 3.656875 3.873485 4.943500 3.794598 2.735739 3.399451 4.742912 0.972493 4.951687 2.966780 2.060940 2.885017 2.910204 3.255012 3.083810 0.000000 2.824900 3.207782 4.037184 3.191640 1.768974 2.423287 4.252640 1.529119 4.095703 3.167358 2.422448 3.023203 3.130066 3.486644 2.901869 0.982029 0.000000 3.951618 5.161065 4.271291 2.930120 4.060429 4.614336 0.967651 5.684413 4.195924 4.047175 4.427514 6.284859 5.735108 3.518807 5.954895 5.033412 4.617639 0.000000 3.772959 5.085496 4.065809 3.063873 3.575258 4.005970 1.518383 5.403234 3.346066 3.507958 3.929864 6.257207 5.823821 3.191362 5.908107 4.659591 4.171834 0.979344 0.000000 3.521876 4.637313 3.007091 4.375193 2.907996 2.161329 4.632819 5.807547 0.970863 5.454137 5.436117 6.662196 6.825331 5.856185 5.987853 5.270655 4.343032 4.849671 4.089515 0.000000 2.961207 4.107618 2.180901 3.785868 2.759197 2.175155 4.132712 5.832251 1.533766 5.731261 5.691672 6.414768 6.526740 5.989991 5.665053 5.370937 4.412450 4.487473 3.875418 0.966830 0.000000 3.647730 4.939327 4.005165 3.599176 2.777018 2.917162 3.020238 4.722906 2.084922 2.797159 3.110381 6.004919 5.820807 3.046775 5.661247 3.873728 3.282100 2.804423 1.861440 2.955384 3.161318 0.000000 2.748123 3.989173 3.281911 2.866396 1.809798 2.086861 2.847466 3.954006 2.103005 2.958317 2.966881 5.111407 4.987759 3.193773 4.717087 3.195882 2.472496 2.944396 2.166833 2.736838 2.813488 0.978689 0.000000 4.203335 5.372809 4.787345 4.051549 3.195863 3.450003 3.469440 4.450305 2.917795 1.867872 2.314304 5.959897 5.738978 2.247797 5.771332 3.517369 3.152585 3.141642 2.285371 3.778436 4.070180 0.981281 1.527893 0.000000 5.188749 6.001962 6.123656 4.124935 4.923800 5.706103 3.194114 4.834515 5.893872 2.815364 3.151403 5.727951 5.007359 1.849205 5.855186 4.193070 4.373607 2.839920 3.070978 6.628555 6.502124 3.908082 3.966207 3.461036 0.000000 4.760640 5.388317 5.826031 3.667671 4.623446 5.495353 3.191590 4.226904 6.058452 3.134587 3.174520 4.895727 4.119010 2.262620 5.072839 3.736401 3.975911 3.131097 3.430651 6.690181 6.494921 4.200663 4.026577 3.825433 0.972934 0.000000 4.743373 5.703966 5.509250 3.623917 4.601649 5.335893 2.336268 5.119106 5.314979 3.115900 3.518701 5.910024 5.221294 2.261968 5.876794 4.452999 4.416619 1.882336 2.231506 6.046520 5.847504 3.420160 3.531386 3.191553 0.979210 1.531280 0.000000 3.691602 3.859068 4.980052 2.818119 3.783932 4.747565 3.542341 2.908108 6.041917 3.945612 3.493722 2.990830 2.162843 3.440568 3.198834 2.835219 3.059010 3.982009 4.206523 6.422931 6.131184 4.627809 4.035260 4.445301 2.896311 1.983330 3.134787 0.000000 2.903908 3.201011 4.113507 1.881580 3.254489 4.214706 2.805995 3.218595 5.468950 4.187742 3.816831 3.121755 2.397640 3.714647 3.027325 3.101256 3.010168 3.415755 3.682519 5.791755 5.395602 4.239974 3.589732 4.262747 3.112327 2.325898 3.040362 0.971268 0.000000 3.552002 3.786922 4.897562 2.986564 3.281042 4.205561 3.764206 2.090877 5.559231 3.257150 2.659109 2.783513 2.186010 2.951952 3.032014 1.881307 2.220995 4.123218 4.118057 5.956458 5.796141 4.145051 3.526649 3.864160 2.978277 2.224539 3.277636 0.978461 1.522657 0.000000 BF3H17O9(1-) 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 0 211.8008096 AuxInfo=1/0/N:1;2;3;4;5;10;12;16;18;20;22;25;28;6;7;8;9;11;13;14;15;17;19;21;23;24;26;27;29;30/rA:30nB0F0F0F0O0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7424,-.2806,.4874;-2.2757,-1.5923,.4284;-2.731,.6305,.9084;-.6745,-.2954,1.4535;-1.1844,.1243,-.7968;-1.8155,.6645,-1.2941;.5156,1.2287,2.101;.4763,-2.271,-1.8383;-1.422,2.9662,-1.1165;2.744,.9005,-1.6466;2.3105,.0783,-1.9219;-.4682,-3.6053,-.5841;.2041,-3.4389,.0944;3.1028,.7035,-.7541;-1.2162,-3.0561,-.2976;.8485,-1.3726,-1.8509;.0803,-.8127,-1.6041;1.2115,1.8875,1.9668;.9962,2.2458,1.0811;-2.366,2.752,-1.1913;-2.6149,2.4336,-.313;.5184,2.3166,-.7165;.0063,1.483,-.689;1.3451,2.042,-1.1682;3.3833,.3145,1.0318;2.968,-.5613,1.1172;2.7424,.9118,1.4693;1.5473,-1.9176,.8422;.8139,-1.4283,1.2496;1.4732,-1.6698,-.1015; 0.4965455 0.4387517 0.3313942 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= 660 RedAO= T EigKep= 4.17D-05 NBF= 660 NBsUse= 660 1.00D-06 EigRej= -1.00D+00 NBFU= 660 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= 727 725 727 727 727 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1012.50516606985 -1012.54924066221 -0.044074592353 -1012.54950956827 -0.000268906059 -1012.54995967545 -0.000450107188 -1012.54999366999 -0.000033994535 -1012.54999496219 -0.000001292200 -1012.54999509628 -0.000000134086 -1012.54999511506 -0.000000018781 -1012.54999511530 -0.000000000239 -1012.54999511546 -0.000000000162 -1012.54999512 10 1.009229645010e+03 -4.579076991251e+03 1.476234628260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414475332 LenY= 1413929950 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.40938 3.43662 3.45197 3.45926 3.47820 3.48142 3.48921 3.50885 3.51923 3.52823 3.53185 3.54234 3.54784 3.55793 3.57427 3.57762 3.57967 3.58826 3.59682 3.60458 3.62361 3.63573 3.64682 3.66886 3.67036 3.68842 3.69595 3.69768 3.73426 3.74383 3.76876 3.79276 3.81186 3.90666 3.94652 3.95111 3.98517 4.00869 4.03161 4.04095 4.06937 4.10058 4.12791 4.16500 4.19473 4.20080 4.21291 4.24745 4.25207 4.28312 4.28686 4.31308 4.32221 4.32762 4.34272 4.34980 4.36623 4.38331 4.38977 4.39831 4.41442 4.42186 4.43644 4.45231 4.47286 4.48169 4.49859 4.51591 4.57368 4.74175 4.77075 4.78483 4.79245 4.81480 4.82161 4.82231 4.83458 4.84266 4.86092 4.86110 4.87490 4.88358 4.89139 4.89988 4.90758 4.92815 4.93937 4.96952 4.98800 4.99469 5.01166 5.01795 5.02639 5.04109 5.05473 5.06421 5.06974 5.10279 5.11047 5.11328 5.11576 5.11947 5.12584 5.12849 5.13226 5.13891 5.14972 5.15649 5.17886 5.24472 5.26397 5.27356 5.28706 5.29880 5.30351 5.31099 5.31802 5.32976 5.33909 5.35086 5.36857 5.37916 5.38247 5.39054 5.39896 5.39912 5.40339 5.42107 5.42388 5.43217 5.43736 5.44163 5.44556 5.45080 5.47676 5.48312 5.49258 5.50013 5.53030 5.53726 5.54952 5.55382 5.56169 5.56862 5.57916 5.58205 5.60316 5.60403 5.63921 5.67016 5.67882 5.69960 5.70714 5.71217 5.71638 5.72097 5.72463 5.72755 5.73677 5.74645 5.77443 5.77951 5.79303 5.79937 5.81903 5.84040 5.84673 5.85382 5.86307 5.89479 5.91270 5.92356 5.94967 5.96121 5.97955 6.00108 6.00809 6.07805 6.23041 6.57486 6.58788 6.63165 6.65455 6.68658 6.72474 6.76369 6.76838 6.77272 6.77506 6.79263 6.83740 6.85323 6.87337 6.89780 6.97396 6.98693 7.02038 7.05117 7.08815 7.09979 7.10968 7.11850 7.12455 7.12846 7.13355 7.14462 7.15585 7.17076 7.18032 7.18839 7.19498 7.20529 7.20875 7.22228 7.23648 7.24434 7.26731 7.35426 7.45674 7.48256 7.50726 7.55765 7.56248 7.79482 8.15122 8.18238 14.45224 14.46095 14.46779 14.47606 14.48112 14.48664 14.49405 14.49483 14.49688 14.50056 14.50547 14.51103 14.51238 14.51522 14.51902 14.52457 14.54434 14.55822 14.56553 14.57620 14.57965 14.58432 14.59464 14.61124 14.64147 14.65427 14.74614 14.78103 14.78501 14.79317 14.79863 14.80464 14.80659 14.82215 14.82681 14.86717 15.10448 15.19467 15.19862 15.20030 15.20619 15.21247 15.21573 15.21801 15.24430 16.12760 19.46457 19.47851 19.48914 19.49301 19.51434 19.51820 19.52523 19.52981 19.57204 19.60102 19.63316 19.68920 19.71001 19.75482 19.76062 50.11184 50.12032 50.13531 50.14877 50.15786 50.17146 50.18544 50.19108 50.30306 67.10821 67.18165 67.19776 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1.241341 -0.514219 -0.534316 -0.475617 -0.908853 0.279094 0.282637 0.269440 0.331113 -0.670457 0.282717 -0.594811 0.264365 0.383175 0.318839 -0.683998 0.406520 -0.633454 0.340751 -0.626907 0.287218 -0.861140 0.499228 0.364169 -0.678909 0.299377 0.352532 -0.644211 0.273616 0.350759 -1.00000 -1.1234 -0.9869 -0.2229 1.5118 -121.9952 -113.8690 -99.1192 -2.4675 -0.8892 0.3574 -10.3341 -2.2079 12.5420 -2.4675 -0.8892 0.3574 -51.5204 20.8996 10.0230 18.5130 -27.1319 -3.2544 -21.0398 -20.5977 18.0090 -10.8106 -2303.4230 -2063.0663 -853.3322 -1.2903 -33.8735 21.6725 -19.4048 -5.5279 -22.4366 -681.9455 -547.8690 -481.8054 56.3289 -65.6618 -5.8933 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-173 LAMSABHI 01-Aug-2023 0 Single Point acidity/ CONF26 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1012.5499951 RMSD=3.914e-09 Dipole=0.3389444,-0.4417383,-0.2092095 Quadrupole=-1.3396048,-7.00951,8.3491148,1.0700057,0.8723818,-3.9982855 PG=C01 [X(B1F3H17O9)] 0 0.1759435081 -1.7421239545 0.1194314213 0 1.4257205341 -2.3413660765 -0.1761369337 0 -0.7756116766 -2.7296529805 0.4417514563 0 0.370561763 -0.8861857314 1.2611315326 0 -0.2935845211 -0.9186692711 -0.9878573574 0 -0.9291982177 -1.4028136789 -1.5345894319 0 -0.9797254937 0.2556390379 2.2767030493 0 2.1326222246 0.7467679225 -1.9469853602 0 -3.1625846388 -0.8963123578 -1.0449898815 0 -0.7998475647 3.1434272499 -1.0014818819 0 -0.0466366352 2.7169986096 -1.4380676758 0 3.4879373823 -0.5120709397 -1.0392582268 0 3.4425506076 0.0249751684 -0.2332933527 0 -0.4925445757 3.3073898324 -0.0834259946 0 2.9041410192 -1.262555206 -0.8414067453 0 1.272436393 1.1742454874 -1.7950461853 0 0.6726884241 0.4125245654 -1.6386336448 0 -1.5851432475 1.0073876839 2.3451989694 0 -2.039396953 0.9933131291 1.4776911488 0 -3.0387003497 -1.8199930367 -1.3170952585 0 -2.6649160681 -2.2561418284 -0.539393834 0 -2.3136523442 0.8804733995 -0.3599731525 0 -1.5285494264 0.3175459044 -0.5166857042 0 -2.0103694967 1.7587571615 -0.6754864333 0 0.0792878621 3.2078549564 1.6723248516 0 0.9198247709 2.7255652579 1.5857475236 0 -0.5293646681 2.5361106045 2.0426667014 0 2.1173711331 1.2969650625 0.9085609046 0 1.6052160122 0.533093989 1.2209062478 0 1.7797678888 1.4248924065 -0.0008592575